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 2j28_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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 Q N 1.183 120.972 119.800 -0.019 0.000 2.456 2 Q HA 0.836 5.176 4.340 -0.000 0.000 0.284 2 Q C -1.416 174.535 176.000 -0.082 0.000 1.061 2 Q CA -0.708 55.076 55.803 -0.032 0.000 0.799 2 Q CB 2.999 31.726 28.738 -0.018 0.000 1.445 2 Q HN 1.436 nan 8.270 nan 0.000 0.411 3 V N -1.511 118.352 119.914 -0.085 0.000 3.216 3 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 3 V C 0.436 176.467 176.094 -0.106 0.000 1.286 3 V CA -1.161 61.059 62.300 -0.133 0.000 1.048 3 V CB 1.459 33.161 31.823 -0.202 0.000 1.081 3 V HN 0.924 nan 8.190 nan 0.000 0.442 4 I N 0.332 120.818 120.570 -0.139 0.000 3.363 4 I HA 0.442 4.612 4.170 -0.000 0.000 0.234 4 I C -0.440 175.559 176.117 -0.196 0.000 1.263 4 I CA 0.051 61.236 61.300 -0.191 0.000 0.921 4 I CB 0.032 37.801 38.000 -0.385 0.000 1.614 4 I HN 0.571 nan 8.210 nan 0.000 0.879 5 L N -0.068 121.002 121.223 -0.256 0.000 2.170 5 L HA 0.525 4.865 4.340 -0.000 0.000 0.247 5 L C 0.398 177.131 176.870 -0.229 0.000 1.078 5 L CA -0.519 54.211 54.840 -0.183 0.000 0.936 5 L CB 1.836 43.830 42.059 -0.109 0.000 1.528 5 L HN 0.693 nan 8.230 nan 0.000 0.455 6 L N -0.771 120.363 121.223 -0.148 0.000 4.368 6 L HA 0.210 4.549 4.340 -0.000 0.000 0.430 6 L C -0.980 175.844 176.870 -0.077 0.000 1.098 6 L CA 0.153 54.919 54.840 -0.124 0.000 1.557 6 L CB 1.352 43.342 42.059 -0.115 0.000 1.638 6 L HN 0.554 nan 8.230 nan 0.000 0.622 7 D N -0.826 119.531 120.400 -0.071 0.000 3.309 7 D HA 0.380 5.020 4.640 -0.000 0.000 0.335 7 D C -1.298 174.980 176.300 -0.035 0.000 1.393 7 D CA -0.461 53.510 54.000 -0.049 0.000 0.963 7 D CB 1.507 42.270 40.800 -0.060 0.000 1.431 7 D HN -0.269 nan 8.370 nan 0.000 0.583 8 K N 0.633 121.018 120.400 -0.025 0.000 2.316 8 K HA 0.772 5.092 4.320 -0.000 0.000 0.251 8 K C -1.653 174.941 176.600 -0.011 0.000 0.934 8 K CA -0.732 55.547 56.287 -0.012 0.000 0.802 8 K CB 1.665 34.163 32.500 -0.003 0.000 1.171 8 K HN 0.310 nan 8.250 nan 0.000 0.426 9 V N 0.302 120.216 119.914 0.001 0.000 2.851 9 V HA 0.745 4.865 4.120 -0.000 0.000 0.307 9 V C -0.376 175.734 176.094 0.026 0.000 1.129 9 V CA -1.194 61.116 62.300 0.016 0.000 0.932 9 V CB 1.402 33.234 31.823 0.016 0.000 1.024 9 V HN 0.907 nan 8.190 nan 0.000 0.426 10 A N 4.661 127.504 122.820 0.038 0.000 2.512 10 A HA 0.481 4.801 4.320 -0.000 0.000 0.278 10 A C 0.660 178.264 177.584 0.032 0.000 1.128 10 A CA 1.353 53.410 52.037 0.033 0.000 0.818 10 A CB -1.232 17.790 19.000 0.038 0.000 1.044 10 A HN 2.198 nan 8.150 nan 0.000 0.526 11 N N 1.357 120.071 118.700 0.023 0.000 5.813 11 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 11 N C -1.301 174.218 175.510 0.016 0.000 1.064 11 N CA -0.569 52.493 53.050 0.021 0.000 0.740 11 N CB -0.272 38.230 38.487 0.026 0.000 1.686 11 N HN 0.738 nan 8.380 nan 0.000 0.534 12 L N 1.155 122.386 121.223 0.013 0.000 2.600 12 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 12 L C 0.680 177.555 176.870 0.008 0.000 1.139 12 L CA 0.984 55.830 54.840 0.011 0.000 0.933 12 L CB -0.497 41.568 42.059 0.011 0.000 1.266 12 L HN 0.739 nan 8.230 nan 0.000 0.471 13 G N 3.035 111.838 108.800 0.005 0.000 4.101 13 G HA2 0.198 4.158 3.960 -0.000 0.000 0.262 13 G HA3 0.198 4.158 3.960 -0.000 0.000 0.262 13 G C -0.558 174.338 174.900 -0.006 0.000 1.181 13 G CA -0.345 44.752 45.100 -0.004 0.000 0.640 13 G HN 0.555 nan 8.290 nan 0.000 0.467 14 S N 0.191 115.892 115.700 0.001 0.000 2.632 14 S HA 0.419 4.889 4.470 -0.000 0.000 0.267 14 S C 0.383 174.984 174.600 0.001 0.000 1.276 14 S CA -0.582 57.621 58.200 0.005 0.000 0.998 14 S CB 1.351 64.560 63.200 0.015 0.000 0.953 14 S HN 0.664 nan 8.310 nan 0.000 0.547 15 L N 2.736 123.962 121.223 0.004 0.000 2.700 15 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 15 L C 0.841 177.733 176.870 0.038 0.000 1.176 15 L CA 1.260 56.101 54.840 0.001 0.000 0.961 15 L CB -1.358 40.711 42.059 0.017 0.000 1.249 15 L HN 0.878 nan 8.230 nan 0.000 0.487 16 G N 3.224 112.020 108.800 -0.006 0.000 2.756 16 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.272 16 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.272 16 G C -0.634 174.345 174.900 0.131 0.000 1.128 16 G CA -0.045 45.123 45.100 0.113 0.000 1.145 16 G HN 0.808 nan 8.290 nan 0.000 0.545 17 D N -0.435 119.987 120.400 0.036 0.000 2.947 17 D HA 0.522 5.162 4.640 -0.000 0.000 0.224 17 D C 0.227 176.535 176.300 0.013 0.000 1.230 17 D CA -0.529 53.496 54.000 0.043 0.000 0.871 17 D CB 1.054 41.865 40.800 0.019 0.000 1.671 17 D HN 0.487 nan 8.370 nan 0.000 0.507 18 Q N 0.713 120.531 119.800 0.029 0.000 2.788 18 Q HA 0.654 4.994 4.340 -0.000 0.000 0.285 18 Q C -1.335 174.664 176.000 -0.001 0.000 1.063 18 Q CA -0.609 55.196 55.803 0.004 0.000 0.958 18 Q CB 1.169 29.919 28.738 0.019 0.000 1.211 18 Q HN 0.192 nan 8.270 nan 0.000 0.478 19 V N 2.058 121.968 119.914 -0.006 0.000 3.242 19 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 19 V C -1.207 174.888 176.094 0.001 0.000 1.352 19 V CA -0.617 61.682 62.300 -0.001 0.000 1.052 19 V CB 2.257 34.084 31.823 0.006 0.000 1.101 19 V HN 0.900 nan 8.190 nan 0.000 0.446 20 N N 1.412 120.116 118.700 0.007 0.000 2.650 20 N HA -0.177 4.563 4.740 -0.000 0.000 0.272 20 N C -0.840 174.681 175.510 0.019 0.000 1.058 20 N CA 1.354 54.412 53.050 0.013 0.000 0.765 20 N CB -0.594 37.901 38.487 0.014 0.000 0.902 20 N HN 1.472 nan 8.380 nan 0.000 0.551 21 V N -1.437 118.490 119.914 0.022 0.000 3.103 21 V HA 0.797 4.917 4.120 -0.000 0.000 0.318 21 V C 0.121 176.249 176.094 0.056 0.000 1.114 21 V CA -0.947 61.377 62.300 0.039 0.000 1.020 21 V CB 2.113 33.955 31.823 0.032 0.000 1.085 21 V HN 0.203 nan 8.190 nan 0.000 0.446 22 K N 1.434 121.881 120.400 0.078 0.000 2.185 22 K HA 0.779 5.099 4.320 -0.000 0.000 0.240 22 K C 0.152 176.815 176.600 0.105 0.000 0.983 22 K CA -0.105 56.228 56.287 0.076 0.000 0.873 22 K CB 1.844 34.380 32.500 0.060 0.000 1.118 22 K HN 1.192 nan 8.250 nan 0.000 0.441 23 A N 0.162 123.030 122.820 0.079 0.000 2.536 23 A HA 0.334 4.654 4.320 -0.000 0.000 0.234 23 A C 0.960 178.576 177.584 0.052 0.000 1.076 23 A CA 0.960 53.043 52.037 0.076 0.000 0.769 23 A CB -0.949 18.074 19.000 0.039 0.000 1.020 23 A HN 0.963 nan 8.150 nan 0.000 0.508 24 G N 0.207 109.001 108.800 -0.010 0.000 2.372 24 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.297 24 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.297 24 G C -0.004 174.855 174.900 -0.068 0.000 1.005 24 G CA 0.543 45.571 45.100 -0.120 0.000 1.173 24 G HN 1.987 nan 8.290 nan 0.000 0.511 25 Y N -1.464 118.852 120.300 0.026 0.000 2.854 25 Y HA 0.294 4.844 4.550 -0.000 0.000 0.372 25 Y C 1.472 177.397 175.900 0.042 0.000 1.330 25 Y CA -0.308 57.811 58.100 0.031 0.000 1.765 25 Y CB -0.962 37.509 38.460 0.017 0.000 1.277 25 Y HN 1.707 nan 8.280 nan 0.000 0.498 26 A N 2.904 125.817 122.820 0.156 0.000 5.149 26 A HA -0.517 3.803 4.320 -0.000 0.000 0.344 26 A C 1.833 179.448 177.584 0.052 0.000 1.715 26 A CA 3.389 55.515 52.037 0.147 0.000 0.700 26 A CB -1.716 17.387 19.000 0.171 0.000 1.461 26 A HN 1.343 nan 8.150 nan 0.000 0.399 27 R N -1.593 118.938 120.500 0.050 0.000 4.010 27 R HA -0.262 4.078 4.340 -0.000 0.000 0.409 27 R C 0.223 176.538 176.300 0.024 0.000 1.120 27 R CA 2.101 58.200 56.100 -0.001 0.000 1.244 27 R CB -1.788 28.447 30.300 -0.109 0.000 1.799 27 R HN 1.023 nan 8.270 nan 0.000 0.559 28 N N -1.843 116.902 118.700 0.074 0.000 2.081 28 N HA 0.151 4.891 4.740 -0.000 0.000 0.230 28 N C -0.309 175.344 175.510 0.238 0.000 1.351 28 N CA 0.526 53.635 53.050 0.098 0.000 0.840 28 N CB 0.699 39.216 38.487 0.049 0.000 1.189 28 N HN 0.140 nan 8.380 nan 0.000 0.503 29 F N 0.513 120.465 119.950 0.004 0.000 1.946 29 F HA 0.114 4.641 4.527 -0.000 0.000 0.228 29 F C 0.639 176.449 175.800 0.017 0.000 1.291 29 F CA -0.288 57.718 58.000 0.009 0.000 1.163 29 F CB -0.841 38.164 39.000 0.009 0.000 2.105 29 F HN -0.206 nan 8.300 nan 0.000 0.103 30 L N 1.103 122.262 121.223 -0.107 0.000 2.563 30 L HA -0.017 4.323 4.340 -0.000 0.000 0.230 30 L C 0.679 177.491 176.870 -0.097 0.000 1.162 30 L CA 1.942 56.660 54.840 -0.205 0.000 0.812 30 L CB -1.399 40.643 42.059 -0.029 0.000 0.935 30 L HN 0.175 nan 8.230 nan 0.000 0.451 31 V N -1.532 118.369 119.914 -0.021 0.000 2.840 31 V HA 0.199 4.319 4.120 -0.000 0.000 0.234 31 V C -0.198 175.884 176.094 -0.019 0.000 1.159 31 V CA 0.847 63.150 62.300 0.006 0.000 1.194 31 V CB -0.811 31.066 31.823 0.090 0.000 0.971 31 V HN 0.263 nan 8.190 nan 0.000 0.494 32 P HA -0.053 nan 4.420 nan 0.000 0.211 32 P C 0.339 177.617 177.300 -0.037 0.000 1.191 32 P CA 0.937 64.033 63.100 -0.006 0.000 0.909 32 P CB -0.016 31.697 31.700 0.021 0.000 0.770 33 Q N 0.829 120.601 119.800 -0.048 0.000 2.381 33 Q HA 0.385 4.725 4.340 -0.000 0.000 0.243 33 Q C 0.862 176.739 176.000 -0.205 0.000 1.154 33 Q CA 0.598 56.352 55.803 -0.081 0.000 0.899 33 Q CB -0.219 28.516 28.738 -0.006 0.000 1.396 33 Q HN 0.313 nan 8.270 nan 0.000 0.485 34 G N 3.135 111.849 108.800 -0.143 0.000 2.464 34 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 34 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 34 G C -0.621 174.197 174.900 -0.137 0.000 1.186 34 G CA -0.333 44.669 45.100 -0.163 0.000 1.010 34 G HN 0.582 nan 8.290 nan 0.000 0.585 35 K N 0.384 120.692 120.400 -0.153 0.000 2.185 35 K HA 0.651 4.971 4.320 -0.000 0.000 0.245 35 K C 0.510 177.049 176.600 -0.102 0.000 1.035 35 K CA 0.769 56.985 56.287 -0.119 0.000 0.847 35 K CB 0.087 32.514 32.500 -0.123 0.000 1.056 35 K HN 2.153 nan 8.250 nan 0.000 0.518 36 A N -1.089 121.679 122.820 -0.086 0.000 2.529 36 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 36 A C -0.270 177.270 177.584 -0.074 0.000 1.205 36 A CA -0.455 51.549 52.037 -0.055 0.000 0.671 36 A CB 1.225 20.203 19.000 -0.036 0.000 1.301 36 A HN 0.429 nan 8.150 nan 0.000 0.450 37 V N -1.496 118.389 119.914 -0.049 0.000 3.930 37 V HA 0.209 4.329 4.120 -0.000 0.000 0.172 37 V C -2.115 173.931 176.094 -0.080 0.000 1.399 37 V CA 0.778 63.020 62.300 -0.097 0.000 1.191 37 V CB -0.171 31.565 31.823 -0.145 0.000 1.204 37 V HN 0.698 nan 8.190 nan 0.000 0.584 38 P HA -0.249 nan 4.420 nan 0.000 0.015 38 P C 0.684 177.961 177.300 -0.039 0.000 0.515 38 P CA 1.408 64.504 63.100 -0.005 0.000 1.034 38 P CB -0.876 30.848 31.700 0.040 0.000 1.903 39 A N 1.823 124.584 122.820 -0.098 0.000 1.841 39 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 39 A C 1.413 178.991 177.584 -0.009 0.000 1.199 39 A CA 2.535 54.536 52.037 -0.060 0.000 0.621 39 A CB -1.319 17.622 19.000 -0.099 0.000 0.835 39 A HN 0.673 nan 8.150 nan 0.000 0.445 40 T N -2.115 112.432 114.554 -0.012 0.000 0.541 40 T HA -0.306 4.044 4.350 -0.000 0.000 0.774 40 T C 0.613 175.327 174.700 0.023 0.000 0.992 40 T CA 2.283 64.392 62.100 0.014 0.000 4.077 40 T CB -1.106 67.778 68.868 0.026 0.000 2.303 40 T HN 1.084 nan 8.240 nan 0.000 0.398 41 K N 0.336 120.754 120.400 0.029 0.000 2.276 41 K HA 0.314 4.634 4.320 -0.000 0.000 0.198 41 K C 2.381 179.008 176.600 0.045 0.000 1.052 41 K CA 0.336 56.642 56.287 0.032 0.000 0.984 41 K CB -0.032 32.484 32.500 0.026 0.000 0.836 41 K HN 0.491 nan 8.250 nan 0.000 0.490 42 K N 1.117 121.546 120.400 0.048 0.000 2.211 42 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 42 K C 1.457 178.113 176.600 0.094 0.000 1.052 42 K CA 0.454 56.778 56.287 0.062 0.000 0.973 42 K CB 0.099 32.626 32.500 0.045 0.000 0.766 42 K HN 0.105 nan 8.250 nan 0.000 0.466 43 N N 1.525 120.278 118.700 0.089 0.000 2.396 43 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 43 N C 1.820 177.444 175.510 0.189 0.000 1.028 43 N CA 0.962 54.088 53.050 0.125 0.000 0.893 43 N CB 0.086 38.620 38.487 0.078 0.000 0.967 43 N HN 0.369 nan 8.380 nan 0.000 0.440 44 I N -1.107 119.553 120.570 0.150 0.000 2.852 44 I HA 0.030 4.200 4.170 -0.000 0.000 0.264 44 I C 2.068 178.256 176.117 0.118 0.000 1.179 44 I CA 0.507 61.914 61.300 0.178 0.000 1.480 44 I CB -0.438 37.633 38.000 0.118 0.000 1.111 44 I HN -0.111 nan 8.210 nan 0.000 0.441 45 E N 1.490 121.753 120.200 0.105 0.000 2.219 45 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 45 E C 1.831 178.495 176.600 0.106 0.000 0.998 45 E CA 1.729 58.178 56.400 0.082 0.000 0.818 45 E CB -0.107 29.646 29.700 0.088 0.000 0.741 45 E HN 0.617 nan 8.360 nan 0.000 0.477 46 F N -1.002 118.964 119.950 0.028 0.000 2.399 46 F HA 0.098 4.624 4.527 -0.000 0.000 0.282 46 F C 1.605 177.402 175.800 -0.006 0.000 1.027 46 F CA 0.376 58.385 58.000 0.016 0.000 1.333 46 F CB -0.637 38.389 39.000 0.044 0.000 1.132 46 F HN 0.080 nan 8.300 nan 0.000 0.590 47 F N 1.918 121.876 119.950 0.013 0.000 2.069 47 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 47 F C 2.375 178.081 175.800 -0.157 0.000 1.113 47 F CA 2.181 60.129 58.000 -0.086 0.000 1.214 47 F CB -0.837 38.179 39.000 0.028 0.000 0.978 47 F HN 0.083 nan 8.300 nan 0.000 0.474 48 E N 0.916 120.792 120.200 -0.540 0.000 2.267 48 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 48 E C 2.040 178.346 176.600 -0.490 0.000 0.998 48 E CA 1.136 57.220 56.400 -0.526 0.000 0.830 48 E CB -0.722 28.881 29.700 -0.163 0.000 0.751 48 E HN 0.465 nan 8.360 nan 0.000 0.491 49 A N 0.861 123.404 122.820 -0.463 0.000 2.121 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 49 A C 2.087 179.406 177.584 -0.442 0.000 1.154 49 A CA 1.477 53.275 52.037 -0.397 0.000 0.679 49 A CB -0.594 18.159 19.000 -0.412 0.000 0.795 49 A HN 0.393 nan 8.150 nan 0.000 0.458 50 R N -0.011 120.132 120.500 -0.596 0.000 2.120 50 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 50 R C 2.117 178.224 176.300 -0.323 0.000 1.123 50 R CA 1.498 57.320 56.100 -0.463 0.000 0.975 50 R CB -0.526 29.470 30.300 -0.507 0.000 0.866 50 R HN 0.464 nan 8.270 nan 0.000 0.446 51 R N 0.808 121.101 120.500 -0.346 0.000 2.113 51 R HA -0.199 4.141 4.340 -0.000 0.000 0.231 51 R C 2.330 178.536 176.300 -0.156 0.000 1.129 51 R CA 2.238 58.212 56.100 -0.210 0.000 0.915 51 R CB -0.704 29.486 30.300 -0.184 0.000 0.837 51 R HN 0.372 nan 8.270 nan 0.000 0.430 52 A N 1.023 123.749 122.820 -0.157 0.000 1.859 52 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 52 A C 2.164 179.683 177.584 -0.108 0.000 1.198 52 A CA 1.907 53.874 52.037 -0.117 0.000 0.629 52 A CB -0.945 17.988 19.000 -0.111 0.000 0.830 52 A HN 0.674 nan 8.150 nan 0.000 0.446 53 E N 0.042 120.164 120.200 -0.131 0.000 2.110 53 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 53 E C 2.018 178.567 176.600 -0.086 0.000 0.988 53 E CA 1.181 57.518 56.400 -0.105 0.000 0.804 53 E CB -0.239 29.389 29.700 -0.120 0.000 0.745 53 E HN 0.649 nan 8.360 nan 0.000 0.458 54 L N 0.650 121.814 121.223 -0.098 0.000 2.093 54 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 54 L C 2.673 179.511 176.870 -0.053 0.000 1.085 54 L CA 1.155 55.954 54.840 -0.068 0.000 0.755 54 L CB -0.425 41.593 42.059 -0.069 0.000 0.904 54 L HN 0.185 nan 8.230 nan 0.000 0.435 55 E N 0.148 120.313 120.200 -0.059 0.000 2.267 55 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 55 E C 2.043 178.617 176.600 -0.044 0.000 0.998 55 E CA 0.904 57.276 56.400 -0.047 0.000 0.830 55 E CB 0.151 29.821 29.700 -0.050 0.000 0.751 55 E HN 0.511 nan 8.360 nan 0.000 0.491 56 A N 1.353 124.146 122.820 -0.046 0.000 1.835 56 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 56 A C 1.942 179.502 177.584 -0.039 0.000 1.210 56 A CA 1.399 53.411 52.037 -0.042 0.000 0.605 56 A CB -0.267 18.709 19.000 -0.040 0.000 0.860 56 A HN 0.087 nan 8.150 nan 0.000 0.447 57 K N 0.063 120.442 120.400 -0.035 0.000 2.211 57 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 57 K C 1.438 178.017 176.600 -0.034 0.000 1.047 57 K CA 1.033 57.303 56.287 -0.029 0.000 0.935 57 K CB -0.200 32.288 32.500 -0.020 0.000 0.728 57 K HN 0.279 nan 8.250 nan 0.000 0.452 58 L N -0.047 121.155 121.223 -0.035 0.000 2.446 58 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 58 L C 2.123 178.958 176.870 -0.058 0.000 1.116 58 L CA 1.070 55.888 54.840 -0.036 0.000 0.844 58 L CB -0.994 41.053 42.059 -0.020 0.000 0.970 58 L HN 0.187 nan 8.230 nan 0.000 0.457 59 A N -0.535 122.251 122.820 -0.057 0.000 1.935 59 A HA -0.074 4.245 4.320 -0.000 0.000 0.214 59 A C 2.017 179.550 177.584 -0.086 0.000 1.178 59 A CA 0.574 52.572 52.037 -0.065 0.000 0.640 59 A CB -0.073 18.897 19.000 -0.049 0.000 0.825 59 A HN 0.236 nan 8.150 nan 0.000 0.447 60 E N 0.435 120.591 120.200 -0.075 0.000 2.097 60 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 60 E C 2.217 178.749 176.600 -0.114 0.000 1.000 60 E CA 1.800 58.155 56.400 -0.075 0.000 0.804 60 E CB -1.236 28.432 29.700 -0.053 0.000 0.740 60 E HN 0.649 nan 8.360 nan 0.000 0.454 61 V N -1.289 118.531 119.914 -0.158 0.000 2.688 61 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 61 V C 2.027 177.863 176.094 -0.430 0.000 1.084 61 V CA 1.444 63.582 62.300 -0.269 0.000 1.103 61 V CB -0.597 31.039 31.823 -0.311 0.000 0.688 61 V HN 0.128 nan 8.190 nan 0.000 0.480 62 L N -0.809 120.225 121.223 -0.314 0.000 2.766 62 L HA 0.533 4.872 4.340 -0.000 0.000 0.242 62 L C 2.188 178.986 176.870 -0.119 0.000 1.136 62 L CA 0.578 55.276 54.840 -0.238 0.000 0.933 62 L CB 0.211 42.175 42.059 -0.159 0.000 1.241 62 L HN 0.352 nan 8.230 nan 0.000 0.522 63 A N -0.140 122.617 122.820 -0.105 0.000 1.997 63 A HA 0.277 4.597 4.320 -0.000 0.000 0.214 63 A C 2.271 179.822 177.584 -0.055 0.000 1.458 63 A CA 0.925 52.922 52.037 -0.066 0.000 0.692 63 A CB -0.558 18.408 19.000 -0.056 0.000 1.145 63 A HN 0.205 nan 8.150 nan 0.000 0.515 64 A N -0.286 122.502 122.820 -0.052 0.000 1.897 64 A HA 0.320 4.640 4.320 -0.000 0.000 0.215 64 A C 2.257 179.822 177.584 -0.031 0.000 1.181 64 A CA 1.967 53.983 52.037 -0.035 0.000 0.620 64 A CB -0.768 18.216 19.000 -0.027 0.000 0.821 64 A HN 1.107 nan 8.150 nan 0.000 0.443 65 A N -0.765 122.030 122.820 -0.041 0.000 2.238 65 A HA 0.107 4.427 4.320 -0.000 0.000 0.210 65 A C 1.684 179.252 177.584 -0.026 0.000 1.179 65 A CA 0.965 52.990 52.037 -0.019 0.000 0.827 65 A CB -0.515 18.485 19.000 -0.000 0.000 0.856 65 A HN 0.524 nan 8.150 nan 0.000 0.488 66 N N 1.515 120.184 118.700 -0.051 0.000 2.006 66 N HA -0.117 4.623 4.740 -0.000 0.000 0.196 66 N C 1.548 177.015 175.510 -0.071 0.000 1.070 66 N CA 2.301 55.321 53.050 -0.050 0.000 0.859 66 N CB -0.391 38.063 38.487 -0.053 0.000 1.060 66 N HN 0.284 nan 8.380 nan 0.000 0.424 67 A N 0.020 122.802 122.820 -0.063 0.000 2.259 67 A HA 0.089 4.408 4.320 -0.000 0.000 0.208 67 A C 1.711 179.266 177.584 -0.047 0.000 1.201 67 A CA 0.022 52.019 52.037 -0.067 0.000 0.824 67 A CB -0.390 18.579 19.000 -0.051 0.000 0.838 67 A HN 0.222 nan 8.150 nan 0.000 0.485 68 R N -0.055 120.425 120.500 -0.033 0.000 2.371 68 R HA -0.152 4.188 4.340 -0.000 0.000 0.226 68 R C 1.954 178.254 176.300 0.000 0.000 1.132 68 R CA 0.945 57.039 56.100 -0.010 0.000 1.027 68 R CB -0.729 29.575 30.300 0.007 0.000 0.848 68 R HN 0.580 nan 8.270 nan 0.000 0.479 69 A N 1.446 124.254 122.820 -0.020 0.000 1.903 69 A HA -0.288 4.031 4.320 -0.000 0.000 0.219 69 A C 1.927 179.517 177.584 0.009 0.000 1.191 69 A CA 2.106 54.139 52.037 -0.007 0.000 0.638 69 A CB -0.384 18.587 19.000 -0.049 0.000 0.823 69 A HN 0.501 nan 8.150 nan 0.000 0.451 70 E N 0.613 120.811 120.200 -0.003 0.000 2.065 70 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 70 E C 1.556 178.162 176.600 0.010 0.000 1.016 70 E CA 1.832 58.234 56.400 0.003 0.000 0.818 70 E CB -0.605 29.093 29.700 -0.004 0.000 0.749 70 E HN 0.596 nan 8.360 nan 0.000 0.453 71 K N -0.146 120.259 120.400 0.009 0.000 2.589 71 K HA 0.034 4.354 4.320 -0.000 0.000 0.195 71 K C 0.762 177.373 176.600 0.017 0.000 1.040 71 K CA 0.972 57.266 56.287 0.011 0.000 0.950 71 K CB 0.013 32.519 32.500 0.010 0.000 0.781 71 K HN 0.327 nan 8.250 nan 0.000 0.486 72 I N -2.227 118.359 120.570 0.026 0.000 4.665 72 I HA 0.026 4.196 4.170 -0.000 0.000 0.360 72 I C 0.560 176.701 176.117 0.040 0.000 1.259 72 I CA -0.083 61.237 61.300 0.033 0.000 1.301 72 I CB 0.618 38.651 38.000 0.056 0.000 1.746 72 I HN -0.010 nan 8.210 nan 0.000 0.598 73 N N 1.011 119.731 118.700 0.034 0.000 2.118 73 N HA 0.249 4.989 4.740 -0.000 0.000 0.226 73 N C 1.388 176.912 175.510 0.023 0.000 1.305 73 N CA 0.749 53.820 53.050 0.034 0.000 0.890 73 N CB 0.579 39.089 38.487 0.038 0.000 1.118 73 N HN 0.151 nan 8.380 nan 0.000 0.511 74 A N 0.522 123.352 122.820 0.017 0.000 1.969 74 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 74 A C 0.761 178.352 177.584 0.012 0.000 1.169 74 A CA 0.532 52.576 52.037 0.011 0.000 0.635 74 A CB -0.727 18.277 19.000 0.008 0.000 0.810 74 A HN 0.372 nan 8.150 nan 0.000 0.445 75 L N -2.127 119.104 121.223 0.014 0.000 2.436 75 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 75 L C 0.836 177.716 176.870 0.017 0.000 1.168 75 L CA -0.406 54.442 54.840 0.014 0.000 0.815 75 L CB 0.186 42.253 42.059 0.014 0.000 1.109 75 L HN 0.174 nan 8.230 nan 0.000 0.462 76 E N 0.027 120.236 120.200 0.016 0.000 2.208 76 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 76 E C -0.177 176.436 176.600 0.021 0.000 0.988 76 E CA 1.333 57.744 56.400 0.017 0.000 0.828 76 E CB 0.296 30.004 29.700 0.013 0.000 0.763 76 E HN 0.945 nan 8.360 nan 0.000 0.478 77 T N -3.354 111.212 114.554 0.021 0.000 2.722 77 T HA 0.402 4.752 4.350 -0.000 0.000 0.314 77 T C -0.724 173.989 174.700 0.022 0.000 1.675 77 T CA -1.027 61.088 62.100 0.025 0.000 1.003 77 T CB 1.332 70.216 68.868 0.025 0.000 1.602 77 T HN -0.184 nan 8.240 nan 0.000 0.496 78 V N 0.486 120.415 119.914 0.025 0.000 2.881 78 V HA 0.879 4.999 4.120 -0.000 0.000 0.316 78 V C -0.194 175.912 176.094 0.021 0.000 1.070 78 V CA -0.712 61.598 62.300 0.018 0.000 0.976 78 V CB 2.037 33.868 31.823 0.013 0.000 1.038 78 V HN 1.176 nan 8.190 nan 0.000 0.446 79 T N 3.343 117.907 114.554 0.016 0.000 2.991 79 T HA 0.705 5.055 4.350 -0.000 0.000 0.303 79 T C -0.974 173.735 174.700 0.015 0.000 1.015 79 T CA -0.151 61.961 62.100 0.019 0.000 1.007 79 T CB 1.209 70.088 68.868 0.018 0.000 1.034 79 T HN 0.338 nan 8.240 nan 0.000 0.446 80 I N 2.284 122.864 120.570 0.017 0.000 2.740 80 I HA 0.826 4.996 4.170 -0.000 0.000 0.303 80 I C 0.229 176.357 176.117 0.019 0.000 1.044 80 I CA -0.771 60.538 61.300 0.013 0.000 1.064 80 I CB 1.851 39.856 38.000 0.008 0.000 1.249 80 I HN 0.751 nan 8.210 nan 0.000 0.433 81 A N 2.656 125.487 122.820 0.018 0.000 2.288 81 A HA 0.984 5.304 4.320 -0.000 0.000 0.328 81 A C -0.089 177.512 177.584 0.028 0.000 1.123 81 A CA -0.114 51.938 52.037 0.024 0.000 0.861 81 A CB 1.495 20.507 19.000 0.021 0.000 1.272 81 A HN 0.688 nan 8.150 nan 0.000 0.490 82 S N -1.115 114.609 115.700 0.040 0.000 4.150 82 S HA 0.503 4.973 4.470 -0.000 0.000 0.275 82 S C -1.489 173.161 174.600 0.084 0.000 1.004 82 S CA -0.375 57.858 58.200 0.056 0.000 1.234 82 S CB 0.314 63.551 63.200 0.061 0.000 1.818 82 S HN 0.631 nan 8.310 nan 0.000 0.499 83 K N -0.010 120.475 120.400 0.141 0.000 2.498 83 K HA 0.908 5.227 4.320 -0.000 0.000 0.254 83 K C -0.586 176.180 176.600 0.276 0.000 0.933 83 K CA -0.045 56.384 56.287 0.238 0.000 0.806 83 K CB 1.985 34.652 32.500 0.278 0.000 1.301 83 K HN 0.686 nan 8.250 nan 0.000 0.432 84 A N 0.080 123.025 122.820 0.209 0.000 4.015 84 A HA 0.898 5.218 4.320 -0.000 0.000 0.233 84 A C 0.247 177.778 177.584 -0.089 0.000 0.909 84 A CA 0.220 52.224 52.037 -0.055 0.000 0.683 84 A CB 0.620 19.598 19.000 -0.037 0.000 1.540 84 A HN 0.762 nan 8.150 nan 0.000 0.809 85 G N -1.533 107.195 108.800 -0.120 0.000 4.204 85 G HA2 0.126 4.085 3.960 -0.000 0.000 0.198 85 G HA3 0.126 4.085 3.960 -0.000 0.000 0.198 85 G C -0.067 174.794 174.900 -0.064 0.000 0.964 85 G CA 0.761 45.824 45.100 -0.063 0.000 0.914 85 G HN 0.574 nan 8.290 nan 0.000 0.317 86 D N 1.192 121.526 120.400 -0.109 0.000 2.233 86 D HA 0.136 4.775 4.640 -0.000 0.000 0.281 86 D C 0.597 176.867 176.300 -0.050 0.000 1.175 86 D CA -0.122 53.836 54.000 -0.071 0.000 1.034 86 D CB 0.117 40.865 40.800 -0.085 0.000 1.133 86 D HN 0.331 nan 8.370 nan 0.000 0.519 87 E N -0.206 119.969 120.200 -0.041 0.000 2.428 87 E HA 0.233 4.583 4.350 -0.000 0.000 0.199 87 E C 0.226 176.811 176.600 -0.026 0.000 1.172 87 E CA -0.013 56.371 56.400 -0.027 0.000 0.941 87 E CB -0.402 29.286 29.700 -0.021 0.000 1.001 87 E HN 0.617 nan 8.360 nan 0.000 0.501 88 G N 1.736 110.512 108.800 -0.041 0.000 2.455 88 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.169 88 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.169 88 G C -0.552 174.316 174.900 -0.052 0.000 1.074 88 G CA -0.793 44.286 45.100 -0.034 0.000 0.796 88 G HN -0.012 nan 8.290 nan 0.000 0.489 89 K N 0.157 120.490 120.400 -0.112 0.000 2.234 89 K HA 0.665 4.985 4.320 -0.000 0.000 0.277 89 K C 0.271 176.736 176.600 -0.225 0.000 1.038 89 K CA -0.691 55.508 56.287 -0.147 0.000 0.888 89 K CB 1.273 33.667 32.500 -0.176 0.000 1.091 89 K HN 0.159 nan 8.250 nan 0.000 0.467 90 L N 5.127 126.277 121.223 -0.122 0.000 2.313 90 L HA 0.219 4.559 4.340 -0.000 0.000 0.282 90 L C 0.542 177.374 176.870 -0.063 0.000 1.092 90 L CA 0.371 55.172 54.840 -0.064 0.000 0.831 90 L CB -0.155 41.911 42.059 0.013 0.000 1.159 90 L HN 0.613 nan 8.230 nan 0.000 0.442 91 F N 2.425 122.375 119.950 -0.000 0.000 2.070 91 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 91 F C 2.044 177.842 175.800 -0.004 0.000 1.189 91 F CA 2.082 60.082 58.000 -0.001 0.000 1.223 91 F CB -1.234 37.765 39.000 -0.001 0.000 0.939 91 F HN 0.617 nan 8.300 nan 0.000 0.531 92 G N -1.485 107.453 108.800 0.230 0.000 2.713 92 G HA2 0.293 4.252 3.960 -0.000 0.000 0.170 92 G HA3 0.293 4.252 3.960 -0.000 0.000 0.170 92 G C -0.515 174.423 174.900 0.063 0.000 1.724 92 G CA 0.863 46.028 45.100 0.109 0.000 0.892 92 G HN 0.740 nan 8.290 nan 0.000 0.376 93 S N -1.907 113.819 115.700 0.043 0.000 2.604 93 S HA 0.443 4.913 4.470 -0.000 0.000 0.296 93 S C -1.620 172.982 174.600 0.003 0.000 1.097 93 S CA -0.803 57.404 58.200 0.012 0.000 0.883 93 S CB 1.218 64.416 63.200 -0.004 0.000 1.081 93 S HN 0.376 nan 8.310 nan 0.000 0.448 94 I N 2.655 123.219 120.570 -0.011 0.000 2.404 94 I HA 0.904 5.074 4.170 -0.000 0.000 0.293 94 I C 0.897 176.993 176.117 -0.036 0.000 0.992 94 I CA 0.642 61.933 61.300 -0.015 0.000 1.149 94 I CB 1.439 39.435 38.000 -0.007 0.000 1.315 94 I HN 1.171 nan 8.210 nan 0.000 0.446 95 G N 2.310 111.091 108.800 -0.031 0.000 3.319 95 G HA2 0.134 4.094 3.960 -0.000 0.000 0.158 95 G HA3 0.134 4.094 3.960 -0.000 0.000 0.158 95 G C 0.698 175.578 174.900 -0.033 0.000 1.205 95 G CA 0.538 45.615 45.100 -0.038 0.000 1.252 95 G HN 0.491 nan 8.290 nan 0.000 0.668 96 T N 1.158 115.695 114.554 -0.028 0.000 2.544 96 T HA -0.246 4.103 4.350 -0.000 0.000 0.264 96 T C 2.359 177.035 174.700 -0.042 0.000 1.096 96 T CA 2.766 64.845 62.100 -0.036 0.000 1.181 96 T CB -0.572 68.284 68.868 -0.020 0.000 0.864 96 T HN 0.475 nan 8.240 nan 0.000 0.415 97 R N 1.327 121.810 120.500 -0.028 0.000 2.261 97 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 97 R C 1.670 177.953 176.300 -0.028 0.000 1.141 97 R CA 1.891 57.975 56.100 -0.026 0.000 1.001 97 R CB -0.778 29.512 30.300 -0.016 0.000 0.866 97 R HN 0.610 nan 8.270 nan 0.000 0.468 98 D N 1.390 121.773 120.400 -0.028 0.000 2.584 98 D HA 0.012 4.652 4.640 -0.000 0.000 0.254 98 D C 2.058 178.338 176.300 -0.033 0.000 1.085 98 D CA 0.701 54.685 54.000 -0.025 0.000 0.971 98 D CB -0.275 40.514 40.800 -0.018 0.000 1.103 98 D HN 0.224 nan 8.370 nan 0.000 0.453 99 I N 0.140 120.688 120.570 -0.038 0.000 2.185 99 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 99 I C 2.299 178.377 176.117 -0.066 0.000 1.088 99 I CA 1.650 62.924 61.300 -0.044 0.000 1.347 99 I CB -0.627 37.345 38.000 -0.046 0.000 1.041 99 I HN -0.029 nan 8.210 nan 0.000 0.415 100 A N 1.881 124.650 122.820 -0.085 0.000 1.841 100 A HA -0.320 4.000 4.320 -0.000 0.000 0.216 100 A C 2.292 179.832 177.584 -0.074 0.000 1.199 100 A CA 2.311 54.282 52.037 -0.109 0.000 0.621 100 A CB -1.241 17.690 19.000 -0.115 0.000 0.835 100 A HN 0.716 nan 8.150 nan 0.000 0.445 101 D N 0.292 120.661 120.400 -0.053 0.000 2.116 101 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 101 D C 2.030 178.310 176.300 -0.033 0.000 0.998 101 D CA 1.991 55.968 54.000 -0.038 0.000 0.836 101 D CB -0.287 40.497 40.800 -0.027 0.000 0.951 101 D HN 0.339 nan 8.370 nan 0.000 0.449 102 A N 1.105 123.906 122.820 -0.031 0.000 1.842 102 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 102 A C 2.676 180.245 177.584 -0.026 0.000 1.206 102 A CA 2.310 54.333 52.037 -0.023 0.000 0.630 102 A CB -1.389 17.600 19.000 -0.020 0.000 0.839 102 A HN 0.260 nan 8.150 nan 0.000 0.447 103 V N -0.140 119.753 119.914 -0.035 0.000 2.688 103 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 103 V C 2.454 178.526 176.094 -0.037 0.000 1.084 103 V CA 2.869 65.147 62.300 -0.035 0.000 1.103 103 V CB -0.938 30.856 31.823 -0.049 0.000 0.688 103 V HN 0.683 nan 8.190 nan 0.000 0.480 104 T N 0.373 114.901 114.554 -0.043 0.000 2.737 104 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 104 T C 1.992 176.677 174.700 -0.024 0.000 1.038 104 T CA 1.538 63.615 62.100 -0.037 0.000 1.144 104 T CB -0.447 68.398 68.868 -0.040 0.000 0.866 104 T HN 0.675 nan 8.240 nan 0.000 0.434 105 A N 1.185 123.992 122.820 -0.021 0.000 2.024 105 A HA 0.133 4.453 4.320 -0.000 0.000 0.220 105 A C 2.506 180.083 177.584 -0.012 0.000 1.164 105 A CA 1.792 53.821 52.037 -0.014 0.000 0.643 105 A CB -0.816 18.176 19.000 -0.013 0.000 0.806 105 A HN 0.509 nan 8.150 nan 0.000 0.451 106 A N -1.810 121.002 122.820 -0.014 0.000 1.970 106 A HA 0.399 4.718 4.320 -0.000 0.000 0.216 106 A C 1.596 179.174 177.584 -0.009 0.000 1.170 106 A CA 1.542 53.572 52.037 -0.010 0.000 0.645 106 A CB -0.440 18.554 19.000 -0.010 0.000 0.816 106 A HN 1.785 nan 8.150 nan 0.000 0.447 107 G N -1.983 106.809 108.800 -0.013 0.000 2.325 107 G HA2 0.226 4.186 3.960 -0.000 0.000 0.214 107 G HA3 0.226 4.186 3.960 -0.000 0.000 0.214 107 G C -0.519 174.374 174.900 -0.012 0.000 1.087 107 G CA -0.108 44.986 45.100 -0.010 0.000 0.811 107 G HN 0.941 nan 8.290 nan 0.000 0.486 108 V N 0.277 120.177 119.914 -0.023 0.000 2.675 108 V HA 0.327 4.447 4.120 -0.000 0.000 0.266 108 V C 0.420 176.482 176.094 -0.054 0.000 0.974 108 V CA -0.321 61.958 62.300 -0.034 0.000 0.890 108 V CB 1.480 33.274 31.823 -0.047 0.000 1.055 108 V HN 0.429 nan 8.190 nan 0.000 0.477 109 E N 2.940 123.118 120.200 -0.038 0.000 2.322 109 E HA 0.083 4.432 4.350 -0.000 0.000 0.195 109 E C 0.507 177.067 176.600 -0.066 0.000 1.198 109 E CA 0.058 56.433 56.400 -0.042 0.000 1.132 109 E CB 0.348 30.037 29.700 -0.018 0.000 1.213 109 E HN 0.608 nan 8.360 nan 0.000 0.450 110 V N 0.779 120.616 119.914 -0.128 0.000 2.752 110 V HA 0.107 4.227 4.120 -0.000 0.000 0.306 110 V C 0.156 176.112 176.094 -0.229 0.000 1.099 110 V CA 0.668 62.813 62.300 -0.258 0.000 1.240 110 V CB 0.171 31.670 31.823 -0.540 0.000 0.887 110 V HN 0.428 nan 8.190 nan 0.000 0.499 111 A N 5.430 128.159 122.820 -0.151 0.000 2.306 111 A HA 0.771 5.091 4.320 -0.000 0.000 0.330 111 A C 0.275 177.856 177.584 -0.005 0.000 1.146 111 A CA -0.648 51.367 52.037 -0.036 0.000 0.827 111 A CB 1.112 20.151 19.000 0.065 0.000 1.178 111 A HN 1.067 nan 8.150 nan 0.000 0.490 112 K N 1.049 121.466 120.400 0.028 0.000 3.225 112 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 112 K C 0.662 177.356 176.600 0.158 0.000 1.060 112 K CA 0.632 56.968 56.287 0.081 0.000 1.186 112 K CB -0.814 31.706 32.500 0.034 0.000 1.214 112 K HN 0.518 nan 8.250 nan 0.000 0.428 113 S N 0.673 116.530 115.700 0.260 0.000 2.582 113 S HA -0.013 4.457 4.470 -0.000 0.000 0.159 113 S C 1.374 176.065 174.600 0.151 0.000 0.918 113 S CA -0.411 57.900 58.200 0.184 0.000 1.287 113 S CB -0.503 62.794 63.200 0.161 0.000 0.667 113 S HN 0.365 nan 8.310 nan 0.000 0.462 114 E N 1.442 121.675 120.200 0.055 0.000 2.492 114 E HA -0.005 4.345 4.350 -0.000 0.000 0.204 114 E C 0.497 177.018 176.600 -0.131 0.000 1.073 114 E CA 0.301 56.633 56.400 -0.112 0.000 0.887 114 E CB -0.588 28.954 29.700 -0.263 0.000 0.813 114 E HN 0.323 nan 8.360 nan 0.000 0.562 115 V N 2.219 122.202 119.914 0.115 0.000 2.584 115 V HA -0.146 3.974 4.120 -0.000 0.000 0.303 115 V C 1.420 177.576 176.094 0.103 0.000 1.035 115 V CA 0.626 63.091 62.300 0.275 0.000 1.172 115 V CB 0.851 32.967 31.823 0.489 0.000 0.896 115 V HN 0.202 nan 8.190 nan 0.000 0.486 116 R N 4.462 125.000 120.500 0.063 0.000 2.285 116 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 116 R C 0.946 177.272 176.300 0.042 0.000 1.068 116 R CA 0.232 56.347 56.100 0.024 0.000 1.004 116 R CB -0.176 30.125 30.300 0.001 0.000 0.873 116 R HN 0.719 nan 8.270 nan 0.000 0.467 117 L N 2.995 124.261 121.223 0.072 0.000 2.908 117 L HA -0.061 4.279 4.340 -0.000 0.000 0.288 117 L C -1.911 174.979 176.870 0.034 0.000 1.067 117 L CA 0.017 54.891 54.840 0.056 0.000 1.021 117 L CB 0.763 42.856 42.059 0.056 0.000 1.453 117 L HN 0.075 nan 8.230 nan 0.000 0.448 118 P HA 0.047 nan 4.420 nan 0.000 0.242 118 P C -0.930 176.379 177.300 0.015 0.000 1.197 118 P CA 0.507 63.619 63.100 0.020 0.000 0.765 118 P CB 0.172 31.886 31.700 0.022 0.000 0.936 119 N N -2.389 116.317 118.700 0.009 0.000 3.340 119 N HA 0.251 4.991 4.740 -0.000 0.000 0.234 119 N C -0.694 174.800 175.510 -0.028 0.000 1.196 119 N CA -0.624 52.423 53.050 -0.004 0.000 0.958 119 N CB -0.067 38.420 38.487 -0.001 0.000 1.608 119 N HN -0.167 nan 8.380 nan 0.000 0.515 120 G N 1.635 110.417 108.800 -0.029 0.000 2.469 120 G HA2 0.381 4.341 3.960 -0.000 0.000 0.293 120 G HA3 0.381 4.341 3.960 -0.000 0.000 0.293 120 G C 0.912 175.758 174.900 -0.089 0.000 0.982 120 G CA 0.184 45.256 45.100 -0.046 0.000 1.401 120 G HN 0.816 nan 8.290 nan 0.000 0.453 121 V N 2.838 122.656 119.914 -0.160 0.000 4.057 121 V HA 0.394 4.514 4.120 -0.000 0.000 0.264 121 V C 1.834 177.769 176.094 -0.265 0.000 0.923 121 V CA -0.250 61.854 62.300 -0.327 0.000 0.799 121 V CB -0.079 31.325 31.823 -0.698 0.000 1.166 121 V HN 0.694 nan 8.190 nan 0.000 0.375 122 L N -2.291 118.704 121.223 -0.379 0.000 5.174 122 L HA -0.232 4.108 4.340 -0.000 0.000 0.420 122 L C 2.197 179.032 176.870 -0.060 0.000 0.973 122 L CA 1.822 56.578 54.840 -0.140 0.000 1.381 122 L CB -1.511 40.503 42.059 -0.075 0.000 1.819 122 L HN 1.039 nan 8.230 nan 0.000 0.645 123 R N 0.597 121.051 120.500 -0.076 0.000 2.127 123 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 123 R C 0.979 177.278 176.300 -0.002 0.000 1.134 123 R CA 1.820 57.900 56.100 -0.033 0.000 0.975 123 R CB 0.098 30.380 30.300 -0.030 0.000 0.865 123 R HN 0.480 nan 8.270 nan 0.000 0.447 124 T N 0.030 114.623 114.554 0.065 0.000 2.797 124 T HA 0.239 4.589 4.350 -0.000 0.000 0.279 124 T C -0.202 174.575 174.700 0.128 0.000 0.991 124 T CA -0.641 61.517 62.100 0.096 0.000 0.979 124 T CB 1.581 70.534 68.868 0.141 0.000 0.943 124 T HN 0.262 nan 8.240 nan 0.000 0.444 125 T N 1.840 116.433 114.554 0.065 0.000 2.913 125 T HA 0.672 5.022 4.350 -0.000 0.000 0.297 125 T C 0.938 175.675 174.700 0.062 0.000 1.029 125 T CA 0.191 62.329 62.100 0.064 0.000 1.104 125 T CB 0.642 69.529 68.868 0.032 0.000 0.964 125 T HN 1.660 nan 8.240 nan 0.000 0.532 126 G N 1.541 110.382 108.800 0.067 0.000 2.280 126 G HA2 0.204 4.164 3.960 -0.000 0.000 0.277 126 G HA3 0.204 4.164 3.960 -0.000 0.000 0.277 126 G C -0.777 174.151 174.900 0.046 0.000 1.288 126 G CA -0.298 44.820 45.100 0.030 0.000 1.075 126 G HN 1.063 nan 8.290 nan 0.000 0.480 127 E N 0.237 120.421 120.200 -0.026 0.000 2.342 127 E HA 0.616 4.966 4.350 -0.000 0.000 0.257 127 E C -0.813 175.719 176.600 -0.114 0.000 1.150 127 E CA -0.216 56.171 56.400 -0.021 0.000 0.926 127 E CB 1.458 31.135 29.700 -0.038 0.000 1.074 127 E HN 0.717 nan 8.360 nan 0.000 0.449 128 H N -0.484 118.593 119.070 0.013 0.000 3.298 128 H HA 0.117 4.673 4.556 -0.000 0.000 0.328 128 H C -1.436 173.905 175.328 0.022 0.000 1.278 128 H CA -0.588 55.469 56.048 0.015 0.000 1.609 128 H CB 0.743 30.514 29.762 0.014 0.000 2.082 128 H HN 0.506 nan 8.280 nan 0.000 0.465 129 E N 2.315 122.575 120.200 0.099 0.000 2.161 129 E HA 0.278 4.628 4.350 -0.000 0.000 0.263 129 E C -0.557 176.106 176.600 0.105 0.000 1.185 129 E CA -0.331 56.120 56.400 0.085 0.000 0.938 129 E CB 0.587 30.318 29.700 0.052 0.000 1.023 129 E HN 0.097 nan 8.360 nan 0.000 0.433 130 V N 3.388 123.367 119.914 0.108 0.000 2.313 130 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 130 V C 0.032 176.204 176.094 0.130 0.000 1.017 130 V CA -0.761 61.605 62.300 0.110 0.000 0.823 130 V CB 1.345 33.227 31.823 0.097 0.000 1.010 130 V HN 0.706 nan 8.190 nan 0.000 0.443 131 S N 4.958 120.734 115.700 0.127 0.000 2.537 131 S HA 0.696 5.166 4.470 -0.000 0.000 0.275 131 S C -0.920 173.803 174.600 0.206 0.000 1.272 131 S CA -0.258 58.033 58.200 0.151 0.000 1.050 131 S CB 0.505 63.769 63.200 0.107 0.000 0.961 131 S HN 0.509 nan 8.310 nan 0.000 0.496 132 F N 3.361 123.364 119.950 0.088 0.000 2.577 132 F HA 0.598 5.125 4.527 -0.000 0.000 0.318 132 F C -0.957 174.914 175.800 0.118 0.000 1.065 132 F CA -0.684 57.364 58.000 0.080 0.000 0.929 132 F CB 1.842 40.876 39.000 0.057 0.000 1.237 132 F HN 0.659 nan 8.300 nan 0.000 0.468 133 Q N 3.125 122.140 119.800 -1.308 0.000 2.331 133 Q HA 0.585 4.925 4.340 -0.000 0.000 0.272 133 Q C -1.514 173.948 176.000 -0.897 0.000 1.062 133 Q CA -0.979 54.396 55.803 -0.712 0.000 0.806 133 Q CB 2.484 31.066 28.738 -0.261 0.000 1.312 133 Q HN 0.468 nan 8.270 nan 0.000 0.431 134 V N -0.163 119.598 119.914 -0.256 0.000 2.922 134 V HA 0.054 4.173 4.120 -0.000 0.000 0.242 134 V C 0.121 176.252 176.094 0.062 0.000 1.094 134 V CA 1.293 63.596 62.300 0.005 0.000 1.106 134 V CB 0.015 31.933 31.823 0.159 0.000 0.799 134 V HN 0.887 nan 8.190 nan 0.000 0.474 135 H N -1.464 117.582 119.070 -0.041 0.000 2.797 135 H HA 0.452 5.008 4.556 -0.000 0.000 0.362 135 H C 1.231 176.561 175.328 0.004 0.000 1.183 135 H CA 0.103 56.143 56.048 -0.013 0.000 1.197 135 H CB 1.821 31.580 29.762 -0.005 0.000 1.835 135 H HN -0.086 nan 8.280 nan 0.000 0.567 136 S N 1.097 116.210 115.700 -0.977 0.000 2.414 136 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 136 S C 1.408 175.747 174.600 -0.436 0.000 1.041 136 S CA 2.052 59.857 58.200 -0.659 0.000 1.114 136 S CB -0.356 62.485 63.200 -0.598 0.000 1.064 136 S HN 0.766 nan 8.310 nan 0.000 0.420 137 E N 0.489 120.362 120.200 -0.546 0.000 2.409 137 E HA 0.057 4.407 4.350 -0.000 0.000 0.198 137 E C 0.010 176.691 176.600 0.135 0.000 1.024 137 E CA 0.076 56.487 56.400 0.018 0.000 0.861 137 E CB -0.034 29.754 29.700 0.147 0.000 0.788 137 E HN 0.194 nan 8.360 nan 0.000 0.521 138 V N 1.211 121.190 119.914 0.107 0.000 2.644 138 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 138 V C -0.330 175.818 176.094 0.089 0.000 1.053 138 V CA -0.391 61.914 62.300 0.008 0.000 0.987 138 V CB 0.456 32.339 31.823 0.100 0.000 1.006 138 V HN 0.214 nan 8.190 nan 0.000 0.472 139 F N 1.072 120.997 119.950 -0.041 0.000 2.843 139 F HA 0.796 5.323 4.527 -0.000 0.000 0.323 139 F C -0.817 174.977 175.800 -0.009 0.000 1.142 139 F CA -0.881 57.075 58.000 -0.073 0.000 0.925 139 F CB 0.794 39.740 39.000 -0.090 0.000 1.277 139 F HN 0.767 nan 8.300 nan 0.000 0.446 140 A N 1.818 124.764 122.820 0.209 0.000 2.540 140 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 140 A C -1.832 175.863 177.584 0.186 0.000 1.056 140 A CA -1.067 51.057 52.037 0.145 0.000 0.700 140 A CB 1.792 20.837 19.000 0.076 0.000 1.280 140 A HN 0.796 nan 8.150 nan 0.000 0.398 141 K N 0.913 121.408 120.400 0.158 0.000 2.248 141 K HA 0.602 4.921 4.320 -0.000 0.000 0.281 141 K C -1.064 175.596 176.600 0.100 0.000 1.054 141 K CA -0.001 56.363 56.287 0.128 0.000 0.903 141 K CB 1.352 33.918 32.500 0.109 0.000 1.077 141 K HN 0.453 nan 8.250 nan 0.000 0.474 142 V N 5.615 125.589 119.914 0.101 0.000 2.577 142 V HA 0.385 4.505 4.120 -0.000 0.000 0.303 142 V C -0.128 176.011 176.094 0.076 0.000 1.042 142 V CA -0.912 61.436 62.300 0.080 0.000 0.872 142 V CB 1.547 33.418 31.823 0.081 0.000 0.998 142 V HN 0.674 nan 8.190 nan 0.000 0.423 143 I N 4.327 124.934 120.570 0.061 0.000 2.581 143 I HA 0.436 4.605 4.170 -0.000 0.000 0.288 143 I C -0.213 175.942 176.117 0.064 0.000 1.047 143 I CA -0.266 61.072 61.300 0.062 0.000 1.374 143 I CB 1.625 39.650 38.000 0.042 0.000 1.423 143 I HN 0.332 nan 8.210 nan 0.000 0.549 144 V N 4.595 124.562 119.914 0.087 0.000 2.960 144 V HA 0.478 4.598 4.120 -0.000 0.000 0.315 144 V C -0.308 175.841 176.094 0.091 0.000 1.087 144 V CA -0.883 61.465 62.300 0.079 0.000 0.982 144 V CB 2.043 33.913 31.823 0.078 0.000 1.039 144 V HN 0.709 nan 8.190 nan 0.000 0.437 145 N N 0.718 119.459 118.700 0.069 0.000 2.296 145 N HA 0.533 5.273 4.740 -0.000 0.000 0.294 145 N C -1.451 174.098 175.510 0.064 0.000 1.033 145 N CA -0.186 52.904 53.050 0.067 0.000 0.839 145 N CB 2.316 40.827 38.487 0.041 0.000 1.395 145 N HN 0.432 nan 8.380 nan 0.000 0.479 146 V N 2.612 122.575 119.914 0.080 0.000 2.427 146 V HA 0.586 4.706 4.120 -0.000 0.000 0.286 146 V C 0.206 176.327 176.094 0.045 0.000 1.034 146 V CA -0.585 61.752 62.300 0.062 0.000 0.893 146 V CB 1.423 33.294 31.823 0.080 0.000 0.982 146 V HN 0.384 nan 8.190 nan 0.000 0.452 147 V N 2.415 122.350 119.914 0.036 0.000 3.130 147 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 147 V C -0.008 176.106 176.094 0.034 0.000 1.158 147 V CA -0.800 61.518 62.300 0.031 0.000 1.029 147 V CB 2.286 34.124 31.823 0.025 0.000 1.057 147 V HN 1.001 nan 8.190 nan 0.000 0.436 148 A N 1.267 124.108 122.820 0.034 0.000 2.304 148 A HA 0.713 5.033 4.320 -0.000 0.000 0.323 148 A C -0.052 177.553 177.584 0.036 0.000 1.195 148 A CA -0.466 51.597 52.037 0.043 0.000 0.826 148 A CB 0.379 19.408 19.000 0.048 0.000 1.184 148 A HN 0.884 nan 8.150 nan 0.000 0.496 149 E N 0.000 120.221 120.200 0.036 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.415 56.400 0.025 0.000 0.976 149 E CB 0.000 29.713 29.700 0.021 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440