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 3fik_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 Q N 3.658 123.444 119.800 -0.023 0.000 2.347 2 Q HA 0.460 4.800 4.340 -0.000 0.000 0.265 2 Q C -0.358 175.612 176.000 -0.050 0.000 1.024 2 Q CA -0.408 55.377 55.803 -0.030 0.000 0.731 2 Q CB 2.052 30.779 28.738 -0.017 0.000 1.245 2 Q HN 0.686 nan 8.270 nan 0.000 0.472 3 V N 0.760 120.629 119.914 -0.075 0.000 2.715 3 V HA 0.455 4.575 4.120 -0.000 0.000 0.299 3 V C 0.286 176.312 176.094 -0.113 0.000 1.054 3 V CA -0.415 61.819 62.300 -0.109 0.000 1.077 3 V CB 0.291 32.032 31.823 -0.138 0.000 0.972 3 V HN 0.544 nan 8.190 nan 0.000 0.484 4 I N 4.827 125.302 120.570 -0.159 0.000 2.331 4 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 4 I C 0.316 176.333 176.117 -0.165 0.000 0.998 4 I CA -0.525 60.690 61.300 -0.141 0.000 1.267 4 I CB 1.156 39.033 38.000 -0.205 0.000 1.386 4 I HN 0.565 nan 8.210 nan 0.000 0.476 5 L N 5.808 126.999 121.223 -0.054 0.000 2.483 5 L HA -0.005 4.335 4.340 -0.000 0.000 0.275 5 L C 0.601 177.457 176.870 -0.022 0.000 1.220 5 L CA 0.310 55.124 54.840 -0.044 0.000 0.833 5 L CB 0.467 42.521 42.059 -0.009 0.000 1.102 5 L HN 0.585 nan 8.230 nan 0.000 0.490 6 L N 0.844 122.039 121.223 -0.046 0.000 3.521 6 L HA 0.371 4.711 4.340 -0.000 0.000 0.323 6 L C -0.605 176.244 176.870 -0.035 0.000 1.268 6 L CA 0.337 55.165 54.840 -0.019 0.000 1.064 6 L CB 0.510 42.524 42.059 -0.074 0.000 1.455 6 L HN 0.592 nan 8.230 nan 0.000 0.622 7 D N -1.277 119.098 120.400 -0.041 0.000 2.493 7 D HA 0.541 5.181 4.640 -0.000 0.000 0.239 7 D C 0.376 176.663 176.300 -0.022 0.000 1.049 7 D CA -0.189 53.781 54.000 -0.050 0.000 1.008 7 D CB 2.018 42.769 40.800 -0.081 0.000 1.398 7 D HN -0.139 nan 8.370 nan 0.000 0.513 8 K N 0.042 120.430 120.400 -0.020 0.000 2.353 8 K HA 0.180 4.500 4.320 -0.000 0.000 0.168 8 K C 0.650 177.246 176.600 -0.006 0.000 1.921 8 K CA 0.332 56.615 56.287 -0.007 0.000 1.081 8 K CB -0.052 32.443 32.500 -0.009 0.000 1.821 8 K HN 0.231 nan 8.250 nan 0.000 0.527 9 V N 1.538 121.444 119.914 -0.015 0.000 2.358 9 V HA 0.098 4.218 4.120 -0.000 0.000 0.246 9 V C 1.340 177.443 176.094 0.015 0.000 1.047 9 V CA 1.458 63.751 62.300 -0.011 0.000 1.035 9 V CB -0.712 31.095 31.823 -0.027 0.000 0.658 9 V HN 0.379 nan 8.190 nan 0.000 0.452 10 A N 1.926 124.769 122.820 0.037 0.000 2.483 10 A HA 0.086 4.406 4.320 -0.000 0.000 0.238 10 A C 1.449 179.066 177.584 0.054 0.000 1.070 10 A CA 0.358 52.441 52.037 0.078 0.000 0.770 10 A CB -0.070 19.009 19.000 0.131 0.000 1.008 10 A HN 0.635 nan 8.150 nan 0.000 0.497 11 N N 1.423 120.159 118.700 0.060 0.000 2.300 11 N HA -0.140 4.600 4.740 -0.000 0.000 0.179 11 N C 1.282 176.818 175.510 0.043 0.000 1.016 11 N CA 1.594 54.668 53.050 0.041 0.000 0.876 11 N CB -0.416 38.090 38.487 0.032 0.000 0.979 11 N HN 0.689 nan 8.380 nan 0.000 0.432 12 L N -0.786 120.474 121.223 0.062 0.000 2.418 12 L HA 0.381 4.721 4.340 -0.000 0.000 0.218 12 L C 1.145 178.042 176.870 0.044 0.000 1.125 12 L CA 0.202 55.077 54.840 0.057 0.000 0.835 12 L CB -0.809 41.300 42.059 0.084 0.000 0.953 12 L HN -0.063 nan 8.230 nan 0.000 0.454 13 G N -0.231 108.597 108.800 0.047 0.000 2.491 13 G HA2 0.389 4.349 3.960 -0.000 0.000 0.242 13 G HA3 0.389 4.349 3.960 -0.000 0.000 0.242 13 G C 0.542 175.452 174.900 0.018 0.000 1.266 13 G CA 0.277 45.393 45.100 0.027 0.000 0.844 13 G HN 0.480 nan 8.290 nan 0.000 0.571 14 S N -0.269 115.439 115.700 0.013 0.000 2.423 14 S HA 0.218 4.688 4.470 -0.000 0.000 0.243 14 S C -0.025 174.584 174.600 0.015 0.000 0.939 14 S CA 0.329 58.537 58.200 0.013 0.000 1.552 14 S CB -0.210 62.998 63.200 0.014 0.000 1.245 14 S HN 1.914 nan 8.310 nan 0.000 0.635 15 L N 1.217 122.452 121.223 0.020 0.000 2.344 15 L HA 0.232 4.572 4.340 -0.000 0.000 0.542 15 L C 0.819 177.726 176.870 0.063 0.000 1.001 15 L CA 1.607 56.469 54.840 0.036 0.000 1.242 15 L CB -1.007 41.067 42.059 0.025 0.000 1.749 15 L HN 1.566 nan 8.230 nan 0.000 0.902 16 G N 1.805 110.684 108.800 0.132 0.000 2.176 16 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 16 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 16 G C 0.054 175.036 174.900 0.137 0.000 0.979 16 G CA 0.326 45.545 45.100 0.197 0.000 0.641 16 G HN 0.908 nan 8.290 nan 0.000 0.530 17 D N 0.368 120.808 120.400 0.067 0.000 2.269 17 D HA 0.421 5.060 4.640 -0.000 0.000 0.244 17 D C -0.145 176.163 176.300 0.014 0.000 0.992 17 D CA -0.530 53.493 54.000 0.038 0.000 0.894 17 D CB 0.973 41.788 40.800 0.025 0.000 1.248 17 D HN 0.068 nan 8.370 nan 0.000 0.468 18 Q N 1.225 121.031 119.800 0.010 0.000 2.344 18 Q HA 0.295 4.635 4.340 -0.000 0.000 0.253 18 Q C -0.106 175.888 176.000 -0.010 0.000 1.050 18 Q CA -0.345 55.456 55.803 -0.005 0.000 0.912 18 Q CB 1.126 29.868 28.738 0.006 0.000 1.258 18 Q HN 0.319 nan 8.270 nan 0.000 0.443 19 V N 0.150 120.048 119.914 -0.027 0.000 2.735 19 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 19 V C -0.027 176.043 176.094 -0.040 0.000 1.061 19 V CA -1.206 61.079 62.300 -0.025 0.000 0.913 19 V CB 2.186 33.993 31.823 -0.026 0.000 1.005 19 V HN 0.658 nan 8.190 nan 0.000 0.428 20 N N 1.669 120.359 118.700 -0.017 0.000 2.492 20 N HA 0.398 5.138 4.740 -0.000 0.000 0.260 20 N C -0.908 174.588 175.510 -0.024 0.000 1.215 20 N CA 0.065 53.108 53.050 -0.011 0.000 0.923 20 N CB 1.732 40.228 38.487 0.015 0.000 1.092 20 N HN 0.715 nan 8.380 nan 0.000 0.448 21 V N 2.213 122.109 119.914 -0.029 0.000 3.126 21 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 21 V C -1.052 175.065 176.094 0.040 0.000 1.138 21 V CA -0.518 61.759 62.300 -0.037 0.000 1.034 21 V CB 2.225 33.988 31.823 -0.100 0.000 1.075 21 V HN 0.719 nan 8.190 nan 0.000 0.442 22 K N 1.585 122.041 120.400 0.094 0.000 2.395 22 K HA 0.788 5.108 4.320 -0.000 0.000 0.245 22 K C 0.682 177.335 176.600 0.089 0.000 1.017 22 K CA 0.114 56.461 56.287 0.100 0.000 0.852 22 K CB 1.696 34.275 32.500 0.132 0.000 1.311 22 K HN 0.652 nan 8.250 nan 0.000 0.452 23 A N 0.465 123.323 122.820 0.064 0.000 1.877 23 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 23 A C 1.712 179.336 177.584 0.068 0.000 1.186 23 A CA 2.109 54.176 52.037 0.051 0.000 0.620 23 A CB -1.145 17.875 19.000 0.034 0.000 0.822 23 A HN 0.783 nan 8.150 nan 0.000 0.443 24 G N -3.559 105.287 108.800 0.076 0.000 3.088 24 G HA2 0.128 4.088 3.960 -0.000 0.000 0.212 24 G HA3 0.128 4.088 3.960 -0.000 0.000 0.212 24 G C 1.020 176.009 174.900 0.148 0.000 1.173 24 G CA 0.791 45.937 45.100 0.077 0.000 0.779 24 G HN 0.459 nan 8.290 nan 0.000 0.540 25 Y N 0.689 120.998 120.300 0.016 0.000 2.526 25 Y HA 0.572 5.121 4.550 -0.000 0.000 0.265 25 Y C 1.544 177.478 175.900 0.057 0.000 1.092 25 Y CA -0.900 57.221 58.100 0.035 0.000 1.277 25 Y CB -0.031 38.446 38.460 0.029 0.000 1.228 25 Y HN 0.153 nan 8.280 nan 0.000 0.507 26 A N 1.195 124.087 122.820 0.120 0.000 2.483 26 A HA 0.365 4.685 4.320 -0.000 0.000 0.238 26 A C 0.793 178.422 177.584 0.074 0.000 1.070 26 A CA 0.675 52.737 52.037 0.043 0.000 0.770 26 A CB -0.142 18.870 19.000 0.019 0.000 1.008 26 A HN 0.594 nan 8.150 nan 0.000 0.497 27 R N 0.225 120.754 120.500 0.049 0.000 3.840 27 R HA -0.210 4.129 4.340 -0.000 0.000 0.464 27 R C 0.358 176.708 176.300 0.082 0.000 0.986 27 R CA 1.825 57.954 56.100 0.049 0.000 1.305 27 R CB -1.911 28.412 30.300 0.039 0.000 1.950 27 R HN 0.881 nan 8.270 nan 0.000 0.526 28 N N -1.993 116.792 118.700 0.142 0.000 2.200 28 N HA 0.246 4.986 4.740 -0.000 0.000 0.233 28 N C 0.075 175.808 175.510 0.371 0.000 1.236 28 N CA 0.164 53.337 53.050 0.206 0.000 0.845 28 N CB 0.630 39.242 38.487 0.209 0.000 1.257 28 N HN 0.058 nan 8.380 nan 0.000 0.472 29 F N 0.581 120.595 119.950 0.107 0.000 3.266 29 F HA 0.450 4.977 4.527 -0.000 0.000 0.360 29 F C -1.296 174.511 175.800 0.010 0.000 1.242 29 F CA 0.002 58.076 58.000 0.123 0.000 0.887 29 F CB 0.707 39.894 39.000 0.312 0.000 1.656 29 F HN -0.235 nan 8.300 nan 0.000 0.491 30 L N -0.422 120.810 121.223 0.016 0.000 2.671 30 L HA 0.422 4.762 4.340 -0.000 0.000 0.259 30 L C -0.322 176.500 176.870 -0.081 0.000 1.021 30 L CA -1.446 53.306 54.840 -0.146 0.000 0.871 30 L CB 2.218 44.077 42.059 -0.333 0.000 1.472 30 L HN -0.209 nan 8.230 nan 0.000 0.410 31 V N -0.111 119.738 119.914 -0.108 0.000 5.908 31 V HA -0.118 4.002 4.120 -0.000 0.000 0.169 31 V C -2.351 173.717 176.094 -0.042 0.000 0.736 31 V CA -0.727 61.523 62.300 -0.083 0.000 0.590 31 V CB -1.885 29.883 31.823 -0.092 0.000 0.574 31 V HN 0.595 nan 8.190 nan 0.000 0.390 32 P HA 0.589 nan 4.420 nan 0.000 0.283 32 P C -0.206 177.076 177.300 -0.030 0.000 1.271 32 P CA -0.413 62.658 63.100 -0.048 0.000 0.841 32 P CB 1.993 33.670 31.700 -0.038 0.000 1.122 33 Q N -0.496 119.272 119.800 -0.054 0.000 1.656 33 Q HA 0.247 4.587 4.340 -0.000 0.000 0.159 33 Q C 0.671 176.621 176.000 -0.084 0.000 0.744 33 Q CA 0.836 56.608 55.803 -0.052 0.000 0.767 33 Q CB -0.453 28.246 28.738 -0.064 0.000 1.205 33 Q HN 0.747 nan 8.270 nan 0.000 0.368 34 G N 1.196 109.944 108.800 -0.087 0.000 2.132 34 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 34 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 34 G C 0.578 175.410 174.900 -0.114 0.000 1.000 34 G CA 0.461 45.509 45.100 -0.088 0.000 0.693 34 G HN 0.242 nan 8.290 nan 0.000 0.515 35 K N -0.655 119.662 120.400 -0.138 0.000 2.412 35 K HA 0.619 4.939 4.320 -0.000 0.000 0.202 35 K C 0.725 177.237 176.600 -0.146 0.000 1.102 35 K CA 0.765 56.958 56.287 -0.156 0.000 1.027 35 K CB 1.236 33.603 32.500 -0.222 0.000 0.931 35 K HN 0.993 nan 8.250 nan 0.000 0.557 36 A N 0.459 123.185 122.820 -0.156 0.000 2.586 36 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 36 A C -1.653 175.798 177.584 -0.222 0.000 1.086 36 A CA -0.582 51.342 52.037 -0.188 0.000 0.665 36 A CB 1.542 20.433 19.000 -0.182 0.000 1.279 36 A HN -0.111 nan 8.150 nan 0.000 0.423 37 V N 2.365 122.101 119.914 -0.297 0.000 2.577 37 V HA 0.553 4.673 4.120 -0.000 0.000 0.303 37 V C -2.404 173.535 176.094 -0.258 0.000 1.042 37 V CA -1.588 60.498 62.300 -0.356 0.000 0.872 37 V CB 2.074 33.487 31.823 -0.683 0.000 0.998 37 V HN 0.812 nan 8.190 nan 0.000 0.423 38 P HA 0.145 nan 4.420 nan 0.000 0.266 38 P C -0.659 176.574 177.300 -0.111 0.000 1.195 38 P CA 0.006 63.036 63.100 -0.115 0.000 0.768 38 P CB 0.942 32.600 31.700 -0.070 0.000 0.838 39 A N 2.722 125.496 122.820 -0.076 0.000 2.294 39 A HA 0.417 4.737 4.320 -0.000 0.000 0.316 39 A C 1.191 178.769 177.584 -0.009 0.000 1.359 39 A CA -0.230 51.782 52.037 -0.041 0.000 0.956 39 A CB -0.352 18.633 19.000 -0.026 0.000 1.155 39 A HN 0.582 nan 8.150 nan 0.000 0.544 40 T N -1.016 113.548 114.554 0.016 0.000 3.069 40 T HA 0.207 4.557 4.350 -0.000 0.000 0.252 40 T C 0.677 175.395 174.700 0.030 0.000 1.053 40 T CA 0.065 62.179 62.100 0.023 0.000 0.964 40 T CB 0.034 68.922 68.868 0.033 0.000 1.005 40 T HN 0.634 nan 8.240 nan 0.000 0.532 41 K N -0.223 120.201 120.400 0.039 0.000 3.533 41 K HA -0.129 4.191 4.320 -0.000 0.000 0.289 41 K C 1.080 177.713 176.600 0.053 0.000 1.317 41 K CA 1.386 57.698 56.287 0.041 0.000 0.967 41 K CB -1.571 30.945 32.500 0.027 0.000 1.323 41 K HN 0.444 nan 8.250 nan 0.000 0.477 42 K N 1.336 121.777 120.400 0.068 0.000 2.161 42 K HA 0.150 4.470 4.320 -0.000 0.000 0.205 42 K C 1.274 177.978 176.600 0.173 0.000 1.035 42 K CA 0.971 57.310 56.287 0.088 0.000 0.970 42 K CB -0.050 32.483 32.500 0.054 0.000 0.866 42 K HN 0.096 nan 8.250 nan 0.000 0.461 43 N N 2.561 121.383 118.700 0.202 0.000 2.258 43 N HA -0.174 4.566 4.740 -0.000 0.000 0.187 43 N C 1.833 177.462 175.510 0.197 0.000 1.012 43 N CA 1.464 54.669 53.050 0.258 0.000 0.870 43 N CB -0.499 38.058 38.487 0.116 0.000 0.977 43 N HN 0.550 nan 8.380 nan 0.000 0.434 44 I N -2.049 118.607 120.570 0.143 0.000 2.530 44 I HA -0.105 4.065 4.170 -0.000 0.000 0.257 44 I C 1.328 177.540 176.117 0.158 0.000 1.179 44 I CA 1.569 62.953 61.300 0.140 0.000 1.440 44 I CB 0.022 38.075 38.000 0.087 0.000 1.087 44 I HN -0.074 nan 8.210 nan 0.000 0.440 45 E N 0.654 120.961 120.200 0.178 0.000 2.256 45 E HA 0.055 4.405 4.350 -0.000 0.000 0.198 45 E C 1.847 178.573 176.600 0.210 0.000 0.908 45 E CA 0.412 56.902 56.400 0.150 0.000 0.915 45 E CB -0.425 29.344 29.700 0.114 0.000 0.890 45 E HN 0.581 nan 8.360 nan 0.000 0.484 46 F N 0.868 120.862 119.950 0.073 0.000 2.025 46 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 46 F C 2.304 178.178 175.800 0.123 0.000 1.132 46 F CA 1.266 59.313 58.000 0.080 0.000 1.191 46 F CB -0.221 38.831 39.000 0.085 0.000 0.963 46 F HN 0.008 nan 8.300 nan 0.000 0.481 47 F N 1.336 121.205 119.950 -0.136 0.000 2.065 47 F HA -0.320 4.207 4.527 -0.000 0.000 0.298 47 F C 2.469 178.216 175.800 -0.087 0.000 1.112 47 F CA 1.899 59.767 58.000 -0.220 0.000 1.212 47 F CB -0.393 38.497 39.000 -0.183 0.000 0.975 47 F HN 0.056 nan 8.300 nan 0.000 0.476 48 E N 0.638 120.838 120.200 -0.001 0.000 2.114 48 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 48 E C 1.976 178.505 176.600 -0.119 0.000 1.008 48 E CA 1.715 58.061 56.400 -0.089 0.000 0.810 48 E CB -0.495 29.204 29.700 -0.000 0.000 0.739 48 E HN 0.445 nan 8.360 nan 0.000 0.456 49 A N 0.278 123.074 122.820 -0.039 0.000 1.929 49 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 49 A C 2.157 179.693 177.584 -0.080 0.000 1.176 49 A CA 1.405 53.426 52.037 -0.026 0.000 0.628 49 A CB -0.373 18.658 19.000 0.050 0.000 0.816 49 A HN 0.203 nan 8.150 nan 0.000 0.444 50 R N -0.292 120.132 120.500 -0.127 0.000 2.105 50 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 50 R C 2.339 178.458 176.300 -0.302 0.000 1.135 50 R CA 1.757 57.743 56.100 -0.190 0.000 0.967 50 R CB -0.294 29.889 30.300 -0.195 0.000 0.861 50 R HN 0.760 nan 8.270 nan 0.000 0.442 51 R N -0.227 119.975 120.500 -0.497 0.000 2.254 51 R HA 0.211 4.551 4.340 -0.000 0.000 0.195 51 R C 1.682 177.796 176.300 -0.309 0.000 0.957 51 R CA 0.847 56.580 56.100 -0.611 0.000 1.024 51 R CB 0.109 29.821 30.300 -0.980 0.000 0.952 51 R HN 0.035 nan 8.270 nan 0.000 0.484 52 A N 1.179 123.865 122.820 -0.225 0.000 2.235 52 A HA -0.004 4.316 4.320 -0.000 0.000 0.208 52 A C 1.147 178.670 177.584 -0.102 0.000 1.172 52 A CA 0.586 52.542 52.037 -0.134 0.000 0.786 52 A CB -0.130 18.811 19.000 -0.099 0.000 0.804 52 A HN 0.578 nan 8.150 nan 0.000 0.479 53 E N -1.207 118.925 120.200 -0.115 0.000 2.307 53 E HA 0.070 4.419 4.350 -0.000 0.000 0.192 53 E C 1.688 178.240 176.600 -0.081 0.000 0.967 53 E CA 0.146 56.498 56.400 -0.080 0.000 1.042 53 E CB -0.485 29.177 29.700 -0.064 0.000 1.126 53 E HN 0.311 nan 8.360 nan 0.000 0.484 54 L N 2.470 123.629 121.223 -0.106 0.000 1.956 54 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 54 L C 1.104 177.929 176.870 -0.075 0.000 1.073 54 L CA 1.960 56.749 54.840 -0.085 0.000 0.762 54 L CB -0.579 41.417 42.059 -0.103 0.000 0.889 54 L HN 0.074 nan 8.230 nan 0.000 0.433 55 E N -0.656 119.481 120.200 -0.104 0.000 2.888 55 E HA 0.183 4.533 4.350 -0.000 0.000 0.271 55 E C 0.611 177.175 176.600 -0.059 0.000 1.527 55 E CA 0.296 56.649 56.400 -0.078 0.000 1.700 55 E CB -0.212 29.430 29.700 -0.097 0.000 1.410 55 E HN 0.604 nan 8.360 nan 0.000 0.445 56 A N 0.993 123.784 122.820 -0.048 0.000 1.702 56 A HA -0.023 4.296 4.320 -0.000 0.000 0.151 56 A C 1.612 179.179 177.584 -0.029 0.000 1.611 56 A CA -0.022 51.992 52.037 -0.038 0.000 1.414 56 A CB -0.048 18.927 19.000 -0.041 0.000 1.183 56 A HN 0.193 nan 8.150 nan 0.000 0.917 57 K N 0.307 120.690 120.400 -0.028 0.000 2.113 57 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 57 K C 1.646 178.236 176.600 -0.017 0.000 1.047 57 K CA 1.892 58.167 56.287 -0.020 0.000 0.928 57 K CB -0.552 31.937 32.500 -0.018 0.000 0.716 57 K HN 0.293 nan 8.250 nan 0.000 0.446 58 L N 1.452 122.664 121.223 -0.019 0.000 2.201 58 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 58 L C 2.481 179.342 176.870 -0.014 0.000 1.105 58 L CA 1.590 56.421 54.840 -0.015 0.000 0.775 58 L CB -0.602 41.449 42.059 -0.014 0.000 0.913 58 L HN 0.324 nan 8.230 nan 0.000 0.440 59 A N -0.527 122.283 122.820 -0.017 0.000 1.903 59 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 59 A C 2.060 179.636 177.584 -0.012 0.000 1.191 59 A CA 2.213 54.240 52.037 -0.016 0.000 0.638 59 A CB -0.456 18.534 19.000 -0.017 0.000 0.823 59 A HN 0.542 nan 8.150 nan 0.000 0.451 60 E N -0.862 119.332 120.200 -0.011 0.000 2.460 60 E HA 0.120 4.470 4.350 -0.000 0.000 0.200 60 E C 1.874 178.470 176.600 -0.008 0.000 1.011 60 E CA 0.585 56.980 56.400 -0.009 0.000 0.912 60 E CB -0.292 29.403 29.700 -0.008 0.000 0.953 60 E HN 0.395 nan 8.360 nan 0.000 0.494 61 V N 1.095 121.004 119.914 -0.008 0.000 2.594 61 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 61 V C 2.083 178.172 176.094 -0.009 0.000 1.069 61 V CA 1.175 63.470 62.300 -0.007 0.000 1.082 61 V CB -0.372 31.447 31.823 -0.007 0.000 0.680 61 V HN 0.158 nan 8.190 nan 0.000 0.469 62 L N 0.491 121.708 121.223 -0.011 0.000 2.477 62 L HA 0.382 4.722 4.340 -0.000 0.000 0.220 62 L C 2.344 179.205 176.870 -0.016 0.000 1.106 62 L CA 1.409 56.241 54.840 -0.015 0.000 0.851 62 L CB -0.689 41.361 42.059 -0.014 0.000 0.994 62 L HN 0.165 nan 8.230 nan 0.000 0.462 63 A N -0.103 122.709 122.820 -0.013 0.000 2.024 63 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 63 A C 2.469 180.045 177.584 -0.014 0.000 1.164 63 A CA 1.535 53.563 52.037 -0.014 0.000 0.643 63 A CB -0.881 18.113 19.000 -0.010 0.000 0.806 63 A HN 0.530 nan 8.150 nan 0.000 0.451 64 A N 0.258 123.071 122.820 -0.011 0.000 1.870 64 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 64 A C 2.586 180.161 177.584 -0.015 0.000 1.224 64 A CA 3.025 55.057 52.037 -0.008 0.000 0.650 64 A CB -1.413 17.584 19.000 -0.004 0.000 0.836 64 A HN 1.313 nan 8.150 nan 0.000 0.454 65 A N -0.182 122.626 122.820 -0.021 0.000 1.892 65 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 65 A C 1.098 178.657 177.584 -0.043 0.000 1.188 65 A CA 1.284 53.301 52.037 -0.033 0.000 0.631 65 A CB -0.927 18.049 19.000 -0.039 0.000 0.822 65 A HN 0.592 nan 8.150 nan 0.000 0.447 66 N N 0.081 118.759 118.700 -0.036 0.000 2.315 66 N HA 0.218 4.958 4.740 -0.000 0.000 0.270 66 N C 0.967 176.446 175.510 -0.051 0.000 1.329 66 N CA 1.146 54.174 53.050 -0.037 0.000 0.860 66 N CB 0.425 38.897 38.487 -0.025 0.000 1.095 66 N HN 0.858 nan 8.380 nan 0.000 0.487 67 A N 3.609 126.389 122.820 -0.066 0.000 1.452 67 A HA -0.326 3.994 4.320 -0.000 0.000 0.309 67 A C 1.313 178.789 177.584 -0.180 0.000 2.021 67 A CA 1.511 53.483 52.037 -0.109 0.000 1.085 67 A CB -1.191 17.750 19.000 -0.099 0.000 1.466 67 A HN 0.764 nan 8.150 nan 0.000 0.717 68 R N 0.910 121.286 120.500 -0.207 0.000 2.468 68 R HA 0.695 5.035 4.340 -0.000 0.000 0.280 68 R C 1.709 177.913 176.300 -0.159 0.000 0.963 68 R CA 1.211 57.234 56.100 -0.128 0.000 1.083 68 R CB -0.125 30.139 30.300 -0.061 0.000 1.200 68 R HN 1.128 nan 8.270 nan 0.000 0.541 69 A N 2.174 124.785 122.820 -0.349 0.000 1.845 69 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 69 A C 2.063 179.602 177.584 -0.075 0.000 1.195 69 A CA 1.534 53.395 52.037 -0.294 0.000 0.616 69 A CB -0.585 18.110 19.000 -0.509 0.000 0.832 69 A HN 0.482 nan 8.150 nan 0.000 0.443 70 E N 0.225 120.379 120.200 -0.078 0.000 2.136 70 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 70 E C 1.452 178.045 176.600 -0.013 0.000 1.035 70 E CA 1.938 58.319 56.400 -0.033 0.000 0.838 70 E CB -0.193 29.484 29.700 -0.039 0.000 0.748 70 E HN 0.475 nan 8.360 nan 0.000 0.459 71 K N -0.062 120.326 120.400 -0.020 0.000 2.439 71 K HA -0.017 4.302 4.320 -0.000 0.000 0.197 71 K C 2.086 178.698 176.600 0.020 0.000 1.041 71 K CA 0.585 56.871 56.287 -0.001 0.000 0.970 71 K CB 0.106 32.602 32.500 -0.007 0.000 0.773 71 K HN 0.391 nan 8.250 nan 0.000 0.479 72 I N -0.474 120.120 120.570 0.040 0.000 4.433 72 I HA -0.010 4.160 4.170 -0.000 0.000 0.322 72 I C 0.535 176.692 176.117 0.067 0.000 1.284 72 I CA 0.232 61.567 61.300 0.059 0.000 1.269 72 I CB 0.559 38.610 38.000 0.085 0.000 1.219 72 I HN -0.083 nan 8.210 nan 0.000 0.436 73 N N 1.494 120.243 118.700 0.082 0.000 2.290 73 N HA 0.083 4.823 4.740 -0.000 0.000 0.179 73 N C 1.677 177.223 175.510 0.060 0.000 1.016 73 N CA 1.510 54.615 53.050 0.092 0.000 0.871 73 N CB -0.060 38.500 38.487 0.122 0.000 0.987 73 N HN 0.399 nan 8.380 nan 0.000 0.431 74 A N -0.058 122.788 122.820 0.043 0.000 1.943 74 A HA 0.188 4.508 4.320 -0.000 0.000 0.213 74 A C 0.682 178.281 177.584 0.024 0.000 1.181 74 A CA 0.006 52.060 52.037 0.029 0.000 0.653 74 A CB -0.303 18.708 19.000 0.019 0.000 0.833 74 A HN 0.215 nan 8.150 nan 0.000 0.451 75 L N 1.757 122.994 121.223 0.023 0.000 2.369 75 L HA 0.232 4.572 4.340 -0.000 0.000 0.279 75 L C 0.653 177.535 176.870 0.020 0.000 1.108 75 L CA 0.172 55.023 54.840 0.018 0.000 0.852 75 L CB -0.744 41.324 42.059 0.015 0.000 1.169 75 L HN 0.648 nan 8.230 nan 0.000 0.452 76 E N 1.802 122.011 120.200 0.016 0.000 3.538 76 E HA -0.357 3.993 4.350 -0.000 0.000 0.425 76 E C 0.328 176.939 176.600 0.018 0.000 1.612 76 E CA 2.228 58.637 56.400 0.015 0.000 1.581 76 E CB -0.947 28.761 29.700 0.013 0.000 1.518 76 E HN 0.867 nan 8.360 nan 0.000 0.424 77 T N -2.983 111.581 114.554 0.018 0.000 2.544 77 T HA 0.519 4.868 4.350 -0.000 0.000 0.244 77 T C -0.293 174.419 174.700 0.020 0.000 0.829 77 T CA -0.493 61.618 62.100 0.019 0.000 1.210 77 T CB 0.611 69.487 68.868 0.013 0.000 1.487 77 T HN 0.210 nan 8.240 nan 0.000 0.488 78 V N 2.596 122.520 119.914 0.017 0.000 2.339 78 V HA 0.272 4.392 4.120 -0.000 0.000 0.261 78 V C 1.275 177.377 176.094 0.013 0.000 1.058 78 V CA -0.134 62.176 62.300 0.017 0.000 0.897 78 V CB -0.049 31.785 31.823 0.017 0.000 1.052 78 V HN 1.062 nan 8.190 nan 0.000 0.480 79 T N 4.415 118.977 114.554 0.013 0.000 2.812 79 T HA 0.167 4.517 4.350 -0.000 0.000 0.264 79 T C 0.822 175.527 174.700 0.009 0.000 1.042 79 T CA 1.080 63.186 62.100 0.011 0.000 1.140 79 T CB 0.081 68.955 68.868 0.011 0.000 0.870 79 T HN 0.414 nan 8.240 nan 0.000 0.445 80 I N 2.134 122.710 120.570 0.010 0.000 2.306 80 I HA 0.419 4.588 4.170 -0.000 0.000 0.288 80 I C 0.199 176.322 176.117 0.010 0.000 1.036 80 I CA -0.967 60.339 61.300 0.009 0.000 1.221 80 I CB 0.842 38.848 38.000 0.009 0.000 1.385 80 I HN 0.125 nan 8.210 nan 0.000 0.472 81 A N 4.545 127.371 122.820 0.009 0.000 2.440 81 A HA 0.439 4.759 4.320 -0.000 0.000 0.251 81 A C 0.797 178.387 177.584 0.010 0.000 1.089 81 A CA -0.013 52.030 52.037 0.009 0.000 0.779 81 A CB 0.250 19.255 19.000 0.008 0.000 1.022 81 A HN 0.822 nan 8.150 nan 0.000 0.492 82 S N -0.240 115.467 115.700 0.011 0.000 2.800 82 S HA 0.335 4.805 4.470 -0.000 0.000 0.266 82 S C -0.129 174.480 174.600 0.014 0.000 1.029 82 S CA -0.266 57.941 58.200 0.012 0.000 1.302 82 S CB -0.025 63.183 63.200 0.013 0.000 1.212 82 S HN 0.683 nan 8.310 nan 0.000 0.683 83 K N 1.429 121.836 120.400 0.013 0.000 2.525 83 K HA 0.848 5.168 4.320 -0.000 0.000 0.254 83 K C -1.390 175.217 176.600 0.012 0.000 0.934 83 K CA 0.013 56.309 56.287 0.015 0.000 0.802 83 K CB 1.955 34.462 32.500 0.012 0.000 1.295 83 K HN 0.272 nan 8.250 nan 0.000 0.433 84 A N 1.795 124.625 122.820 0.017 0.000 2.532 84 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 84 A C -0.343 177.255 177.584 0.023 0.000 1.143 84 A CA -0.521 51.525 52.037 0.015 0.000 0.728 84 A CB 1.220 20.229 19.000 0.016 0.000 1.317 84 A HN 0.756 nan 8.150 nan 0.000 0.414 85 G N -0.973 107.836 108.800 0.016 0.000 2.527 85 G HA2 0.427 4.387 3.960 -0.000 0.000 0.248 85 G HA3 0.427 4.387 3.960 -0.000 0.000 0.248 85 G C -0.511 174.424 174.900 0.058 0.000 1.231 85 G CA 0.356 45.471 45.100 0.024 0.000 0.838 85 G HN 0.644 nan 8.290 nan 0.000 0.570 86 D N -0.812 119.656 120.400 0.113 0.000 2.415 86 D HA 0.122 4.762 4.640 -0.000 0.000 0.269 86 D C 0.976 177.359 176.300 0.138 0.000 1.099 86 D CA 0.018 54.106 54.000 0.147 0.000 0.865 86 D CB 1.034 41.980 40.800 0.244 0.000 1.359 86 D HN 0.515 nan 8.370 nan 0.000 0.506 87 E N -0.592 119.706 120.200 0.165 0.000 2.933 87 E HA 0.350 4.699 4.350 -0.000 0.000 0.175 87 E C 0.320 176.965 176.600 0.075 0.000 0.932 87 E CA 0.135 56.610 56.400 0.124 0.000 1.340 87 E CB 1.452 31.272 29.700 0.200 0.000 1.025 87 E HN 0.190 nan 8.360 nan 0.000 0.461 88 G N 2.318 111.144 108.800 0.044 0.000 2.184 88 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 88 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 88 G C -0.075 174.806 174.900 -0.031 0.000 0.995 88 G CA 0.251 45.353 45.100 0.005 0.000 0.651 88 G HN 0.104 nan 8.290 nan 0.000 0.511 89 K N -0.187 120.187 120.400 -0.042 0.000 2.625 89 K HA 0.567 4.887 4.320 -0.000 0.000 0.284 89 K C -0.253 176.247 176.600 -0.166 0.000 0.984 89 K CA -1.017 55.187 56.287 -0.139 0.000 0.865 89 K CB 0.701 33.052 32.500 -0.248 0.000 1.468 89 K HN 0.335 nan 8.250 nan 0.000 0.407 90 L N 0.537 121.623 121.223 -0.229 0.000 2.479 90 L HA 0.252 4.592 4.340 -0.000 0.000 0.270 90 L C 0.357 176.931 176.870 -0.493 0.000 1.236 90 L CA -0.019 54.691 54.840 -0.217 0.000 0.823 90 L CB -0.116 41.843 42.059 -0.166 0.000 1.098 90 L HN 0.618 nan 8.230 nan 0.000 0.500 91 F N -0.539 119.385 119.950 -0.044 0.000 2.859 91 F HA 0.391 4.918 4.527 -0.000 0.000 0.324 91 F C 0.671 176.443 175.800 -0.047 0.000 1.158 91 F CA 0.151 58.126 58.000 -0.042 0.000 1.147 91 F CB 1.047 40.030 39.000 -0.029 0.000 1.137 91 F HN 0.554 nan 8.300 nan 0.000 0.516 92 G N -0.288 108.526 108.800 0.023 0.000 2.435 92 G HA2 0.407 4.367 3.960 -0.000 0.000 0.228 92 G HA3 0.407 4.367 3.960 -0.000 0.000 0.228 92 G C -0.503 174.376 174.900 -0.035 0.000 1.198 92 G CA -0.070 45.028 45.100 -0.004 0.000 0.948 92 G HN 0.356 nan 8.290 nan 0.000 0.487 93 S N -1.358 114.333 115.700 -0.015 0.000 4.676 93 S HA -0.053 4.417 4.470 -0.000 0.000 0.039 93 S C 0.735 175.337 174.600 0.004 0.000 0.861 93 S CA 0.509 58.702 58.200 -0.010 0.000 0.891 93 S CB -1.938 61.245 63.200 -0.028 0.000 0.375 93 S HN 1.767 nan 8.310 nan 0.000 0.801 94 I N -1.487 119.091 120.570 0.013 0.000 3.875 94 I HA 0.589 4.759 4.170 -0.000 0.000 0.329 94 I C 1.263 177.394 176.117 0.023 0.000 1.295 94 I CA 0.202 61.516 61.300 0.023 0.000 1.129 94 I CB -0.156 37.862 38.000 0.030 0.000 1.008 94 I HN 0.327 nan 8.210 nan 0.000 0.413 95 G N 1.258 110.070 108.800 0.020 0.000 3.277 95 G HA2 0.027 3.987 3.960 -0.000 0.000 0.243 95 G HA3 0.027 3.987 3.960 -0.000 0.000 0.243 95 G C 1.274 176.185 174.900 0.018 0.000 1.107 95 G CA 0.640 45.752 45.100 0.019 0.000 0.771 95 G HN 0.438 nan 8.290 nan 0.000 0.544 96 T N -1.603 112.962 114.554 0.018 0.000 3.088 96 T HA 0.019 4.369 4.350 -0.000 0.000 0.259 96 T C 2.108 176.821 174.700 0.021 0.000 1.122 96 T CA 0.354 62.465 62.100 0.018 0.000 1.095 96 T CB 0.182 69.061 68.868 0.019 0.000 0.930 96 T HN 0.144 nan 8.240 nan 0.000 0.508 97 R N 1.897 122.410 120.500 0.022 0.000 2.235 97 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 97 R C 1.520 177.833 176.300 0.020 0.000 1.059 97 R CA 0.740 56.854 56.100 0.023 0.000 0.997 97 R CB -0.923 29.392 30.300 0.025 0.000 0.884 97 R HN 0.382 nan 8.270 nan 0.000 0.462 98 D N -0.042 120.369 120.400 0.018 0.000 2.087 98 D HA -0.097 4.543 4.640 -0.000 0.000 0.192 98 D C 0.595 176.904 176.300 0.015 0.000 0.993 98 D CA 1.587 55.596 54.000 0.016 0.000 0.828 98 D CB 0.229 41.037 40.800 0.014 0.000 0.968 98 D HN 0.278 nan 8.370 nan 0.000 0.448 99 I N -2.251 118.328 120.570 0.015 0.000 2.918 99 I HA 0.410 4.579 4.170 -0.000 0.000 0.301 99 I C -1.421 174.705 176.117 0.016 0.000 1.312 99 I CA -0.512 60.796 61.300 0.015 0.000 1.007 99 I CB 2.198 40.205 38.000 0.012 0.000 1.281 99 I HN -0.123 nan 8.210 nan 0.000 0.440 100 A N 4.316 127.146 122.820 0.017 0.000 2.554 100 A HA 0.275 4.595 4.320 -0.000 0.000 0.266 100 A C -0.419 177.175 177.584 0.017 0.000 0.938 100 A CA -0.367 51.681 52.037 0.018 0.000 1.045 100 A CB -0.076 18.938 19.000 0.023 0.000 1.198 100 A HN 0.658 nan 8.150 nan 0.000 0.528 101 D N 0.505 120.914 120.400 0.014 0.000 2.414 101 D HA 0.425 5.065 4.640 -0.000 0.000 0.242 101 D C 0.998 177.305 176.300 0.011 0.000 1.129 101 D CA 1.529 55.536 54.000 0.012 0.000 0.885 101 D CB 1.134 41.940 40.800 0.010 0.000 1.198 101 D HN 0.907 nan 8.370 nan 0.000 0.437 102 A N 1.338 124.164 122.820 0.010 0.000 3.937 102 A HA -0.147 4.173 4.320 -0.000 0.000 0.181 102 A C 0.807 178.397 177.584 0.010 0.000 1.060 102 A CA 0.209 52.251 52.037 0.009 0.000 1.989 102 A CB -1.006 18.000 19.000 0.009 0.000 0.546 102 A HN 0.416 nan 8.150 nan 0.000 0.616 103 V N -1.045 118.877 119.914 0.012 0.000 3.251 103 V HA 0.094 4.214 4.120 -0.000 0.000 0.239 103 V C 2.030 178.132 176.094 0.014 0.000 1.332 103 V CA 1.842 64.151 62.300 0.014 0.000 1.224 103 V CB 0.606 32.440 31.823 0.019 0.000 1.004 103 V HN 0.455 nan 8.190 nan 0.000 0.464 104 T N 0.728 115.291 114.554 0.015 0.000 3.067 104 T HA 0.210 4.560 4.350 -0.000 0.000 0.257 104 T C 1.235 175.941 174.700 0.010 0.000 1.105 104 T CA 1.058 63.166 62.100 0.014 0.000 1.104 104 T CB 0.161 69.038 68.868 0.015 0.000 0.925 104 T HN 0.378 nan 8.240 nan 0.000 0.498 105 A N 0.609 123.435 122.820 0.009 0.000 2.842 105 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 105 A C 1.556 179.144 177.584 0.005 0.000 1.293 105 A CA -0.028 52.013 52.037 0.007 0.000 0.959 105 A CB -0.341 18.663 19.000 0.006 0.000 1.119 105 A HN 0.344 nan 8.150 nan 0.000 0.564 106 A N -1.409 121.414 122.820 0.005 0.000 2.308 106 A HA 0.486 4.806 4.320 -0.000 0.000 0.217 106 A C 1.563 179.149 177.584 0.002 0.000 1.216 106 A CA 0.918 52.958 52.037 0.004 0.000 0.864 106 A CB -0.313 18.690 19.000 0.005 0.000 0.902 106 A HN 1.780 nan 8.150 nan 0.000 0.499 107 G N -1.938 106.863 108.800 0.002 0.000 2.179 107 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.220 107 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.220 107 G C 0.851 175.751 174.900 -0.001 0.000 0.990 107 G CA 0.484 45.584 45.100 -0.000 0.000 0.646 107 G HN 0.595 nan 8.290 nan 0.000 0.517 108 V N -0.436 119.478 119.914 0.000 0.000 2.403 108 V HA 0.382 4.502 4.120 -0.000 0.000 0.239 108 V C 1.565 177.659 176.094 -0.000 0.000 1.041 108 V CA 2.059 64.358 62.300 -0.001 0.000 1.051 108 V CB -0.311 31.512 31.823 -0.001 0.000 0.704 108 V HN 0.542 nan 8.190 nan 0.000 0.472 109 E N -1.004 119.198 120.200 0.003 0.000 3.016 109 E HA -0.136 4.214 4.350 -0.000 0.000 0.310 109 E C -0.207 176.397 176.600 0.008 0.000 0.923 109 E CA 0.697 57.100 56.400 0.005 0.000 1.013 109 E CB -1.829 27.873 29.700 0.003 0.000 1.490 109 E HN 0.383 nan 8.360 nan 0.000 0.403 110 V N 0.017 119.937 119.914 0.010 0.000 3.032 110 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 110 V C 0.946 177.054 176.094 0.024 0.000 1.097 110 V CA 0.441 62.751 62.300 0.017 0.000 1.191 110 V CB 0.779 32.614 31.823 0.020 0.000 0.964 110 V HN 0.471 nan 8.190 nan 0.000 0.494 111 A N 5.101 127.940 122.820 0.032 0.000 2.507 111 A HA 0.187 4.507 4.320 -0.000 0.000 0.235 111 A C 1.079 178.687 177.584 0.041 0.000 1.070 111 A CA 0.521 52.580 52.037 0.037 0.000 0.768 111 A CB -0.032 18.997 19.000 0.048 0.000 1.011 111 A HN 0.990 nan 8.150 nan 0.000 0.502 112 K N 0.914 121.336 120.400 0.036 0.000 2.366 112 K HA 0.118 4.438 4.320 -0.000 0.000 0.198 112 K C 0.336 176.960 176.600 0.041 0.000 1.044 112 K CA 0.853 57.161 56.287 0.035 0.000 0.973 112 K CB -0.226 32.291 32.500 0.028 0.000 0.767 112 K HN 0.779 nan 8.250 nan 0.000 0.475 113 S N 0.726 116.454 115.700 0.046 0.000 3.650 113 S HA -0.196 4.274 4.470 -0.000 0.000 0.800 113 S C -0.475 174.146 174.600 0.036 0.000 1.435 113 S CA 0.428 58.656 58.200 0.046 0.000 1.244 113 S CB -0.184 63.052 63.200 0.059 0.000 0.437 113 S HN 0.432 nan 8.310 nan 0.000 0.571 114 E N 0.138 120.358 120.200 0.033 0.000 2.274 114 E HA 0.625 4.975 4.350 -0.000 0.000 0.269 114 E C -0.349 176.274 176.600 0.037 0.000 0.891 114 E CA -0.520 55.901 56.400 0.034 0.000 0.784 114 E CB 1.766 31.490 29.700 0.040 0.000 1.225 114 E HN 0.638 nan 8.360 nan 0.000 0.412 115 V N 0.117 120.055 119.914 0.039 0.000 3.101 115 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 115 V C -0.620 175.478 176.094 0.007 0.000 1.536 115 V CA -1.406 60.932 62.300 0.063 0.000 1.004 115 V CB 1.028 32.883 31.823 0.053 0.000 1.040 115 V HN 0.651 nan 8.190 nan 0.000 0.480 116 R N 0.166 120.611 120.500 -0.091 0.000 3.940 116 R HA -0.087 4.253 4.340 -0.000 0.000 0.098 116 R C -1.352 174.680 176.300 -0.448 0.000 0.486 116 R CA 1.010 56.798 56.100 -0.520 0.000 0.733 116 R CB -1.631 28.449 30.300 -0.367 0.000 1.164 116 R HN 0.708 nan 8.270 nan 0.000 0.206 117 L N 7.312 128.128 121.223 -0.678 0.000 2.350 117 L HA 0.661 5.000 4.340 -0.000 0.000 0.260 117 L C -1.958 174.707 176.870 -0.341 0.000 1.015 117 L CA -2.086 52.579 54.840 -0.292 0.000 0.821 117 L CB 2.101 44.130 42.059 -0.050 0.000 1.370 117 L HN 0.615 nan 8.230 nan 0.000 0.416 118 P HA 0.055 nan 4.420 nan 0.000 0.267 118 P C -0.656 176.642 177.300 -0.002 0.000 1.200 118 P CA -0.002 63.043 63.100 -0.091 0.000 0.772 118 P CB 0.406 32.086 31.700 -0.033 0.000 0.855 119 N N 1.255 119.977 118.700 0.037 0.000 2.214 119 N HA 0.114 4.854 4.740 -0.000 0.000 0.214 119 N C 1.109 176.660 175.510 0.069 0.000 1.132 119 N CA 0.174 53.288 53.050 0.106 0.000 0.856 119 N CB -0.013 38.564 38.487 0.151 0.000 1.020 119 N HN 0.668 nan 8.380 nan 0.000 0.509 120 G N -0.719 108.110 108.800 0.049 0.000 2.201 120 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 120 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 120 G C -0.247 174.673 174.900 0.032 0.000 0.994 120 G CA 0.107 45.231 45.100 0.041 0.000 0.644 120 G HN 0.743 nan 8.290 nan 0.000 0.508 121 V N -2.594 117.337 119.914 0.029 0.000 3.001 121 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 121 V C 0.475 176.551 176.094 -0.028 0.000 1.099 121 V CA -0.532 61.773 62.300 0.009 0.000 0.989 121 V CB 1.849 33.685 31.823 0.023 0.000 1.040 121 V HN 1.754 nan 8.190 nan 0.000 0.434 122 L N 1.469 122.633 121.223 -0.097 0.000 3.640 122 L HA -0.039 4.301 4.340 -0.000 0.000 0.414 122 L C 0.541 177.224 176.870 -0.312 0.000 1.191 122 L CA 1.767 56.466 54.840 -0.235 0.000 0.875 122 L CB -1.202 40.720 42.059 -0.229 0.000 1.993 122 L HN 1.194 nan 8.230 nan 0.000 0.584 123 R N -3.398 117.020 120.500 -0.137 0.000 2.284 123 R HA 0.338 4.678 4.340 -0.000 0.000 0.204 123 R C 0.694 177.077 176.300 0.138 0.000 0.736 123 R CA 0.512 56.685 56.100 0.122 0.000 1.059 123 R CB 0.153 30.537 30.300 0.140 0.000 1.581 123 R HN 0.173 nan 8.270 nan 0.000 0.450 124 T N 0.500 115.071 114.554 0.028 0.000 3.732 124 T HA 0.175 4.525 4.350 -0.000 0.000 0.317 124 T C -0.943 173.746 174.700 -0.018 0.000 0.896 124 T CA 0.737 62.855 62.100 0.030 0.000 0.976 124 T CB 0.355 69.241 68.868 0.030 0.000 1.195 124 T HN 0.321 nan 8.240 nan 0.000 0.594 125 T N 0.407 114.912 114.554 -0.081 0.000 0.541 125 T HA 0.280 4.630 4.350 -0.000 0.000 0.774 125 T C 0.307 174.939 174.700 -0.112 0.000 0.992 125 T CA 0.541 62.571 62.100 -0.116 0.000 4.077 125 T CB -1.314 67.508 68.868 -0.077 0.000 2.303 125 T HN 1.418 nan 8.240 nan 0.000 0.398 126 G N 2.178 110.877 108.800 -0.169 0.000 2.927 126 G HA2 0.372 4.332 3.960 -0.000 0.000 0.234 126 G HA3 0.372 4.332 3.960 -0.000 0.000 0.234 126 G C -0.493 174.182 174.900 -0.375 0.000 3.444 126 G CA 0.011 44.996 45.100 -0.191 0.000 0.715 126 G HN 1.072 nan 8.290 nan 0.000 0.422 127 E N 0.212 120.161 120.200 -0.419 0.000 2.373 127 E HA 0.696 5.046 4.350 -0.000 0.000 0.263 127 E C -0.291 175.842 176.600 -0.779 0.000 1.073 127 E CA -0.405 55.716 56.400 -0.465 0.000 0.894 127 E CB 1.121 30.661 29.700 -0.267 0.000 1.008 127 E HN 0.569 nan 8.360 nan 0.000 0.420 128 H N -0.153 118.857 119.070 -0.100 0.000 2.990 128 H HA 0.528 5.084 4.556 -0.000 0.000 0.343 128 H C -1.110 174.174 175.328 -0.073 0.000 1.270 128 H CA -0.910 55.098 56.048 -0.066 0.000 1.118 128 H CB 1.938 31.666 29.762 -0.056 0.000 1.861 128 H HN 0.572 nan 8.280 nan 0.000 0.544 129 E N -0.319 119.926 120.200 0.076 0.000 2.433 129 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 129 E C -1.164 175.462 176.600 0.043 0.000 0.976 129 E CA -1.096 55.319 56.400 0.026 0.000 0.793 129 E CB 3.000 32.707 29.700 0.011 0.000 1.311 129 E HN 0.442 nan 8.360 nan 0.000 0.460 130 V N 1.792 121.724 119.914 0.029 0.000 3.260 130 V HA -0.197 3.923 4.120 -0.000 0.000 0.271 130 V C -1.064 175.072 176.094 0.071 0.000 1.548 130 V CA 1.307 63.632 62.300 0.043 0.000 1.514 130 V CB -0.569 31.278 31.823 0.039 0.000 0.806 130 V HN 0.626 nan 8.190 nan 0.000 0.400 131 S N 6.317 122.063 115.700 0.076 0.000 2.618 131 S HA 0.699 5.169 4.470 -0.000 0.000 0.277 131 S C -0.522 174.155 174.600 0.128 0.000 1.138 131 S CA -0.170 58.100 58.200 0.117 0.000 0.844 131 S CB 1.682 64.909 63.200 0.045 0.000 1.127 131 S HN 1.128 nan 8.310 nan 0.000 0.474 132 F N 1.856 121.822 119.950 0.028 0.000 2.602 132 F HA 0.347 4.874 4.527 -0.000 0.000 0.367 132 F C 0.472 176.279 175.800 0.013 0.000 1.126 132 F CA -0.520 57.490 58.000 0.016 0.000 1.321 132 F CB 0.226 39.230 39.000 0.007 0.000 1.094 132 F HN 0.577 nan 8.300 nan 0.000 0.594 133 Q N 2.768 122.549 119.800 -0.032 0.000 2.205 133 Q HA 0.550 4.889 4.340 -0.000 0.000 0.249 133 Q C -0.864 175.047 176.000 -0.148 0.000 0.948 133 Q CA -0.988 54.718 55.803 -0.161 0.000 0.895 133 Q CB 2.114 30.819 28.738 -0.055 0.000 1.249 133 Q HN 0.684 nan 8.270 nan 0.000 0.458 134 V N -0.108 119.628 119.914 -0.296 0.000 2.735 134 V HA 0.131 4.251 4.120 -0.000 0.000 0.234 134 V C 0.560 176.265 176.094 -0.648 0.000 1.121 134 V CA 0.580 62.634 62.300 -0.410 0.000 1.160 134 V CB -0.168 31.363 31.823 -0.487 0.000 0.908 134 V HN 0.792 nan 8.190 nan 0.000 0.495 135 H N -0.087 118.966 119.070 -0.028 0.000 2.960 135 H HA 0.455 5.011 4.556 -0.000 0.000 0.302 135 H C 0.808 176.136 175.328 -0.000 0.000 1.515 135 H CA 0.161 56.204 56.048 -0.008 0.000 1.431 135 H CB 1.016 30.772 29.762 -0.010 0.000 1.890 135 H HN 0.229 nan 8.280 nan 0.000 0.762 136 S N -0.636 115.150 115.700 0.144 0.000 2.557 136 S HA 0.092 4.562 4.470 -0.000 0.000 0.223 136 S C 0.338 175.017 174.600 0.132 0.000 0.969 136 S CA -0.129 58.133 58.200 0.104 0.000 0.927 136 S CB 0.221 63.473 63.200 0.086 0.000 0.806 136 S HN 0.507 nan 8.310 nan 0.000 0.489 137 E N 0.307 120.598 120.200 0.152 0.000 2.801 137 E HA 0.342 4.691 4.350 -0.000 0.000 0.212 137 E C -0.896 175.776 176.600 0.120 0.000 0.963 137 E CA 0.014 56.520 56.400 0.176 0.000 1.247 137 E CB 1.414 31.184 29.700 0.117 0.000 1.076 137 E HN 0.294 nan 8.360 nan 0.000 0.504 138 V N 2.011 121.936 119.914 0.018 0.000 2.656 138 V HA 0.628 4.748 4.120 -0.000 0.000 0.307 138 V C -1.102 174.827 176.094 -0.274 0.000 1.051 138 V CA -0.782 61.361 62.300 -0.262 0.000 0.893 138 V CB 1.405 33.144 31.823 -0.140 0.000 0.999 138 V HN 0.187 nan 8.190 nan 0.000 0.426 139 F N 2.802 122.661 119.950 -0.151 0.000 2.779 139 F HA 0.999 5.526 4.527 -0.000 0.000 0.316 139 F C -0.303 175.368 175.800 -0.214 0.000 1.164 139 F CA -0.783 57.101 58.000 -0.194 0.000 0.924 139 F CB 1.092 40.020 39.000 -0.120 0.000 1.348 139 F HN 0.634 nan 8.300 nan 0.000 0.467 140 A N 0.333 123.173 122.820 0.032 0.000 2.486 140 A HA 0.968 5.288 4.320 -0.000 0.000 0.277 140 A C -1.348 176.303 177.584 0.112 0.000 1.282 140 A CA -0.924 51.108 52.037 -0.008 0.000 0.784 140 A CB 1.619 20.574 19.000 -0.074 0.000 1.350 140 A HN 0.610 nan 8.150 nan 0.000 0.454 141 K N -0.763 119.683 120.400 0.076 0.000 2.395 141 K HA 0.828 5.148 4.320 -0.000 0.000 0.247 141 K C -1.430 175.234 176.600 0.106 0.000 0.973 141 K CA -0.678 55.663 56.287 0.089 0.000 0.828 141 K CB 1.620 34.140 32.500 0.033 0.000 1.272 141 K HN 1.313 nan 8.250 nan 0.000 0.439 142 V N 1.197 121.182 119.914 0.119 0.000 2.901 142 V HA 0.225 4.345 4.120 -0.000 0.000 0.260 142 V C -2.057 174.086 176.094 0.082 0.000 1.836 142 V CA -0.899 61.457 62.300 0.093 0.000 0.909 142 V CB 1.748 33.624 31.823 0.088 0.000 1.378 142 V HN 0.610 nan 8.190 nan 0.000 0.442 143 I N 6.365 126.969 120.570 0.056 0.000 2.362 143 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 143 I C 0.673 176.806 176.117 0.026 0.000 0.994 143 I CA -0.001 61.317 61.300 0.031 0.000 1.158 143 I CB 1.330 39.340 38.000 0.017 0.000 1.315 143 I HN 0.729 nan 8.210 nan 0.000 0.451 144 V N 2.064 121.989 119.914 0.019 0.000 3.309 144 V HA 0.411 4.531 4.120 -0.000 0.000 0.268 144 V C -0.110 175.988 176.094 0.007 0.000 1.631 144 V CA -0.424 61.885 62.300 0.015 0.000 1.018 144 V CB -0.498 31.338 31.823 0.022 0.000 0.841 144 V HN 0.869 nan 8.190 nan 0.000 0.418 145 N N 0.202 118.902 118.700 0.001 0.000 4.125 145 N HA -0.052 4.688 4.740 -0.000 0.000 0.300 145 N C -0.296 175.210 175.510 -0.007 0.000 2.192 145 N CA 0.660 53.704 53.050 -0.009 0.000 2.752 145 N CB -0.492 37.987 38.487 -0.014 0.000 0.379 145 N HN 1.061 nan 8.380 nan 0.000 0.588 146 V N -1.624 118.282 119.914 -0.013 0.000 3.392 146 V HA 0.196 4.316 4.120 -0.000 0.000 0.294 146 V C 1.206 177.292 176.094 -0.013 0.000 1.561 146 V CA 0.569 62.864 62.300 -0.008 0.000 1.056 146 V CB 0.568 32.389 31.823 -0.003 0.000 0.882 146 V HN 0.627 nan 8.190 nan 0.000 0.440 147 V N -1.329 118.572 119.914 -0.023 0.000 2.913 147 V HA 0.330 4.450 4.120 -0.000 0.000 0.260 147 V C 2.042 178.130 176.094 -0.010 0.000 1.098 147 V CA 1.953 64.240 62.300 -0.021 0.000 1.121 147 V CB -0.618 31.184 31.823 -0.036 0.000 0.714 147 V HN 0.721 nan 8.190 nan 0.000 0.487 148 A N -1.305 121.510 122.820 -0.009 0.000 2.508 148 A HA 0.428 4.747 4.320 -0.000 0.000 0.250 148 A C 0.791 178.374 177.584 -0.001 0.000 1.208 148 A CA -0.204 51.830 52.037 -0.005 0.000 0.960 148 A CB 0.348 19.344 19.000 -0.006 0.000 1.099 148 A HN 0.500 nan 8.150 nan 0.000 0.542 149 E N 0.000 120.200 120.200 -0.000 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.402 56.400 0.003 0.000 0.976 149 E CB 0.000 29.702 29.700 0.004 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440