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 3hhl_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGHIDPTKEV FAQFRANDRE GPIHXLNLVR LRPRAAYPDG RETTGAEAYA DATA SEQUENCE AYGRDSGPVS ERLGGXVVWQ GQFELXLIGP QDEHWDHVFI AEYPSVAAFV DATA SEQUENCE EXIRDPVYRE AVKHRQAAVE DSRLIRLXPL KPG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.620 174.700 -0.133 0.000 1.109 2 T CA 0.000 62.046 62.100 -0.091 0.000 1.349 2 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 3 G N 1.136 109.874 108.800 -0.103 0.000 2.537 3 G HA2 0.546 4.505 3.960 -0.001 0.000 0.297 3 G HA3 0.546 4.505 3.960 -0.001 0.000 0.297 3 G C -0.688 174.107 174.900 -0.175 0.000 1.310 3 G CA -0.560 44.492 45.100 -0.080 0.000 1.027 3 G HN 0.699 nan 8.290 nan 0.000 0.505 4 H N -0.282 118.808 119.070 0.033 0.000 2.552 4 H HA 0.360 4.915 4.556 -0.001 0.000 0.311 4 H C 0.311 175.652 175.328 0.021 0.000 1.071 4 H CA -0.113 55.950 56.048 0.025 0.000 1.307 4 H CB 2.083 31.863 29.762 0.031 0.000 1.416 4 H HN 0.242 nan 8.280 nan 0.000 0.464 5 I N 0.671 121.293 120.570 0.088 0.000 3.812 5 I HA 0.020 4.190 4.170 -0.001 0.000 0.292 5 I C 0.234 176.372 176.117 0.035 0.000 1.206 5 I CA 0.393 61.719 61.300 0.045 0.000 1.370 5 I CB 0.645 38.644 38.000 -0.003 0.000 1.328 5 I HN 0.405 nan 8.210 nan 0.000 0.453 6 D N 1.385 121.803 120.400 0.031 0.000 2.350 6 D HA 0.394 5.033 4.640 -0.001 0.000 0.238 6 D C -2.292 174.032 176.300 0.040 0.000 0.989 6 D CA -1.033 52.977 54.000 0.017 0.000 0.921 6 D CB 1.340 42.130 40.800 -0.016 0.000 1.297 6 D HN -0.044 nan 8.370 nan 0.000 0.490 7 P HA 0.171 nan 4.420 nan 0.000 0.278 7 P C -0.191 177.137 177.300 0.047 0.000 1.238 7 P CA -0.369 62.764 63.100 0.055 0.000 0.794 7 P CB 0.583 32.329 31.700 0.077 0.000 0.955 8 T N -1.715 112.882 114.554 0.072 0.000 2.882 8 T HA 0.197 4.547 4.350 -0.001 0.000 0.287 8 T C 1.319 176.074 174.700 0.090 0.000 1.014 8 T CA -0.577 61.561 62.100 0.064 0.000 1.049 8 T CB 0.942 69.850 68.868 0.066 0.000 1.001 8 T HN 0.509 nan 8.240 nan 0.000 0.525 9 K N 0.772 121.214 120.400 0.071 0.000 2.147 9 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 9 K C 1.618 178.301 176.600 0.140 0.000 1.049 9 K CA 1.425 57.772 56.287 0.100 0.000 0.936 9 K CB -0.206 32.331 32.500 0.062 0.000 0.722 9 K HN 0.616 nan 8.250 nan 0.000 0.446 10 E N 1.193 121.454 120.200 0.102 0.000 2.107 10 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 10 E C 2.044 178.704 176.600 0.100 0.000 0.982 10 E CA 1.052 57.505 56.400 0.088 0.000 0.809 10 E CB -0.122 29.615 29.700 0.062 0.000 0.756 10 E HN 0.099 nan 8.360 nan 0.000 0.459 11 V N 0.361 120.343 119.914 0.113 0.000 2.453 11 V HA -0.157 3.962 4.120 -0.001 0.000 0.247 11 V C 1.822 178.008 176.094 0.153 0.000 1.048 11 V CA 1.235 63.601 62.300 0.109 0.000 1.049 11 V CB -0.401 31.477 31.823 0.092 0.000 0.672 11 V HN 0.215 nan 8.190 nan 0.000 0.457 12 F N 1.489 121.469 119.950 0.050 0.000 2.216 12 F HA -0.150 4.377 4.527 -0.001 0.000 0.300 12 F C 2.255 178.139 175.800 0.141 0.000 1.085 12 F CA 1.142 59.186 58.000 0.072 0.000 1.326 12 F CB -0.399 38.620 39.000 0.031 0.000 1.027 12 F HN 0.093 nan 8.300 nan 0.000 0.497 13 A N -0.278 122.639 122.820 0.162 0.000 1.877 13 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 13 A C 2.136 179.726 177.584 0.011 0.000 1.186 13 A CA 1.781 53.866 52.037 0.080 0.000 0.620 13 A CB -0.836 18.219 19.000 0.091 0.000 0.822 13 A HN 0.534 nan 8.150 nan 0.000 0.443 14 Q N -1.867 117.950 119.800 0.028 0.000 2.135 14 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 14 Q C 1.877 177.862 176.000 -0.026 0.000 0.981 14 Q CA 1.651 57.456 55.803 0.004 0.000 0.856 14 Q CB -0.312 28.439 28.738 0.023 0.000 0.902 14 Q HN 0.774 nan 8.270 nan 0.000 0.425 15 F N 1.373 121.194 119.950 -0.215 0.000 2.075 15 F HA -0.184 4.342 4.527 -0.001 0.000 0.297 15 F C 2.148 177.764 175.800 -0.307 0.000 1.113 15 F CA 1.455 59.276 58.000 -0.299 0.000 1.218 15 F CB 0.058 38.782 39.000 -0.460 0.000 0.984 15 F HN -0.131 nan 8.300 nan 0.000 0.472 16 R N 0.334 120.709 120.500 -0.208 0.000 2.120 16 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 16 R C 2.407 178.601 176.300 -0.176 0.000 1.123 16 R CA 1.048 57.020 56.100 -0.212 0.000 0.975 16 R CB -0.956 29.279 30.300 -0.109 0.000 0.866 16 R HN 0.418 nan 8.270 nan 0.000 0.446 17 A N 1.794 124.538 122.820 -0.128 0.000 1.933 17 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 17 A C 1.344 178.853 177.584 -0.126 0.000 1.175 17 A CA 1.081 53.061 52.037 -0.094 0.000 0.628 17 A CB -0.409 18.555 19.000 -0.060 0.000 0.814 17 A HN 0.189 nan 8.150 nan 0.000 0.444 18 N N 1.425 120.016 118.700 -0.181 0.000 2.807 18 N HA 0.112 4.851 4.740 -0.001 0.000 0.259 18 N C -0.774 174.584 175.510 -0.253 0.000 1.149 18 N CA 0.065 52.999 53.050 -0.193 0.000 1.042 18 N CB 0.217 38.588 38.487 -0.193 0.000 1.367 18 N HN 0.428 nan 8.380 nan 0.000 0.516 19 D N 1.116 121.404 120.400 -0.187 0.000 2.615 19 D HA -0.010 4.630 4.640 -0.001 0.000 0.236 19 D C 0.302 176.521 176.300 -0.134 0.000 1.233 19 D CA -0.503 53.388 54.000 -0.183 0.000 0.829 19 D CB -0.082 40.638 40.800 -0.133 0.000 1.024 19 D HN 0.285 nan 8.370 nan 0.000 0.490 20 R N 0.904 121.326 120.500 -0.131 0.000 2.640 20 R HA 0.045 4.384 4.340 -0.001 0.000 0.270 20 R C -0.057 176.192 176.300 -0.086 0.000 1.024 20 R CA -0.096 55.947 56.100 -0.096 0.000 1.085 20 R CB 0.049 30.294 30.300 -0.091 0.000 0.963 20 R HN 0.240 nan 8.270 nan 0.000 0.426 21 E N 0.701 120.864 120.200 -0.062 0.000 2.414 21 E HA 0.350 4.700 4.350 -0.001 0.000 0.263 21 E C -0.204 176.368 176.600 -0.048 0.000 1.000 21 E CA 1.005 57.377 56.400 -0.046 0.000 0.914 21 E CB 0.380 30.061 29.700 -0.033 0.000 0.948 21 E HN 0.871 nan 8.360 nan 0.000 0.444 22 G N 3.693 112.471 108.800 -0.036 0.000 2.335 22 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.592 22 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.592 22 G C -2.938 171.947 174.900 -0.026 0.000 1.442 22 G CA -0.910 44.170 45.100 -0.034 0.000 0.976 22 G HN 0.471 nan 8.290 nan 0.000 0.652 23 P HA 0.504 nan 4.420 nan 0.000 0.271 23 P C 0.182 177.480 177.300 -0.004 0.000 1.233 23 P CA -0.133 62.982 63.100 0.025 0.000 0.789 23 P CB 0.540 32.257 31.700 0.028 0.000 0.951 24 I N -2.620 118.011 120.570 0.102 0.000 2.509 24 I HA 0.523 4.693 4.170 -0.001 0.000 0.293 24 I C -0.187 176.117 176.117 0.313 0.000 1.020 24 I CA -0.899 60.465 61.300 0.105 0.000 1.088 24 I CB 1.949 39.990 38.000 0.068 0.000 1.267 24 I HN 0.320 nan 8.210 nan 0.000 0.430 28 N N 5.958 124.381 118.700 -0.462 0.000 2.425 28 N HA 0.628 5.368 4.740 -0.001 0.000 0.268 28 N C -1.322 173.886 175.510 -0.503 0.000 0.991 28 N CA -0.419 52.291 53.050 -0.566 0.000 0.931 28 N CB 1.988 39.801 38.487 -1.123 0.000 1.130 28 N HN 0.528 nan 8.380 nan 0.000 0.493 29 L N 2.553 123.459 121.223 -0.528 0.000 2.319 29 L HA 0.547 4.887 4.340 -0.001 0.000 0.281 29 L C -0.549 175.967 176.870 -0.590 0.000 1.005 29 L CA -0.901 53.449 54.840 -0.817 0.000 0.828 29 L CB 1.622 42.677 42.059 -1.674 0.000 1.227 29 L HN 0.055 nan 8.230 nan 0.000 0.415 30 V N 3.386 123.231 119.914 -0.115 0.000 2.483 30 V HA 0.463 4.582 4.120 -0.001 0.000 0.297 30 V C -0.197 176.027 176.094 0.217 0.000 1.027 30 V CA -0.623 61.727 62.300 0.083 0.000 0.855 30 V CB 2.058 33.888 31.823 0.012 0.000 0.995 30 V HN 0.715 nan 8.190 nan 0.000 0.424 31 R N 4.667 125.314 120.500 0.245 0.000 2.295 31 R HA 0.688 5.028 4.340 -0.001 0.000 0.324 31 R C -1.280 174.982 176.300 -0.065 0.000 0.968 31 R CA -0.575 55.512 56.100 -0.020 0.000 0.837 31 R CB 1.026 31.183 30.300 -0.239 0.000 1.133 31 R HN 0.712 nan 8.270 nan 0.000 0.450 32 L N 4.302 125.461 121.223 -0.106 0.000 2.357 32 L HA 0.493 4.833 4.340 -0.001 0.000 0.273 32 L C 0.598 177.443 176.870 -0.041 0.000 1.080 32 L CA -0.887 53.912 54.840 -0.069 0.000 0.803 32 L CB 1.403 43.412 42.059 -0.084 0.000 1.174 32 L HN 0.548 nan 8.230 nan 0.000 0.443 33 R N 2.320 122.808 120.500 -0.021 0.000 2.643 33 R HA 0.083 4.423 4.340 -0.001 0.000 0.270 33 R C -1.560 174.741 176.300 0.002 0.000 1.061 33 R CA -1.368 54.724 56.100 -0.013 0.000 1.107 33 R CB 0.334 30.627 30.300 -0.012 0.000 0.999 33 R HN 0.372 nan 8.270 nan 0.000 0.460 34 P HA -0.164 nan 4.420 nan 0.000 0.214 34 P C 0.182 177.498 177.300 0.025 0.000 1.163 34 P CA 1.621 64.729 63.100 0.013 0.000 0.883 34 P CB 0.216 31.921 31.700 0.008 0.000 0.788 35 R N -0.118 120.396 120.500 0.023 0.000 2.295 35 R HA 0.728 5.067 4.340 -0.001 0.000 0.324 35 R C 0.089 176.410 176.300 0.035 0.000 0.968 35 R CA -0.409 55.714 56.100 0.038 0.000 0.837 35 R CB -0.260 30.061 30.300 0.036 0.000 1.133 35 R HN 0.261 nan 8.270 nan 0.000 0.450 36 A N 1.499 124.355 122.820 0.060 0.000 2.520 36 A HA 0.517 4.836 4.320 -0.001 0.000 0.245 36 A C 0.924 178.517 177.584 0.015 0.000 1.072 36 A CA 0.421 52.468 52.037 0.017 0.000 0.761 36 A CB 0.056 19.104 19.000 0.079 0.000 1.004 36 A HN 1.918 nan 8.150 nan 0.000 0.499 37 A N 3.671 126.440 122.820 -0.085 0.000 3.016 37 A HA 0.551 4.871 4.320 -0.001 0.000 0.303 37 A C -0.486 177.047 177.584 -0.085 0.000 1.507 37 A CA -0.355 51.655 52.037 -0.046 0.000 1.196 37 A CB -0.557 18.412 19.000 -0.052 0.000 1.169 37 A HN 0.690 nan 8.150 nan 0.000 0.544 38 Y N 0.910 121.211 120.300 0.001 0.000 2.307 38 Y HA 0.309 4.859 4.550 -0.000 0.000 0.324 38 Y C -0.947 174.942 175.900 -0.019 0.000 1.238 38 Y CA -1.561 56.530 58.100 -0.015 0.000 1.280 38 Y CB 0.412 38.866 38.460 -0.010 0.000 1.248 38 Y HN 0.427 nan 8.280 nan 0.000 0.508 39 P HA -0.191 nan 4.420 nan 0.000 0.216 39 P C 0.684 178.020 177.300 0.060 0.000 1.157 39 P CA 1.864 65.007 63.100 0.073 0.000 0.880 39 P CB 0.219 31.948 31.700 0.048 0.000 0.791 40 D N -1.657 118.778 120.400 0.059 0.000 2.170 40 D HA -0.125 4.514 4.640 -0.001 0.000 0.193 40 D C 1.637 177.951 176.300 0.024 0.000 1.004 40 D CA 2.293 56.300 54.000 0.011 0.000 0.860 40 D CB -0.751 40.014 40.800 -0.059 0.000 0.931 40 D HN 0.280 nan 8.370 nan 0.000 0.448 41 G N -0.073 108.766 108.800 0.066 0.000 2.199 41 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.254 41 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.254 41 G C 0.308 175.242 174.900 0.056 0.000 0.982 41 G CA 0.241 45.376 45.100 0.059 0.000 0.632 41 G HN 0.518 nan 8.290 nan 0.000 0.529 42 R N 0.916 121.433 120.500 0.027 0.000 2.638 42 R HA 0.217 4.557 4.340 -0.001 0.000 0.268 42 R C -0.736 175.600 176.300 0.061 0.000 1.006 42 R CA 0.352 56.447 56.100 -0.007 0.000 1.088 42 R CB 0.573 30.796 30.300 -0.129 0.000 0.950 42 R HN 0.292 nan 8.270 nan 0.000 0.419 43 E N 2.807 123.033 120.200 0.043 0.000 2.089 43 E HA 0.187 4.537 4.350 -0.001 0.000 0.284 43 E C -0.591 176.055 176.600 0.076 0.000 1.023 43 E CA -0.117 56.322 56.400 0.065 0.000 0.819 43 E CB 1.690 31.415 29.700 0.041 0.000 1.076 43 E HN 0.683 nan 8.360 nan 0.000 0.396 44 T N -0.303 114.328 114.554 0.127 0.000 2.868 44 T HA 0.309 4.658 4.350 -0.001 0.000 0.306 44 T C 0.155 174.933 174.700 0.130 0.000 1.224 44 T CA -1.087 61.091 62.100 0.131 0.000 1.012 44 T CB 1.480 70.460 68.868 0.186 0.000 1.221 44 T HN 0.390 nan 8.240 nan 0.000 0.499 45 T N -0.789 113.828 114.554 0.105 0.000 2.860 45 T HA 0.429 4.778 4.350 -0.001 0.000 0.299 45 T C 1.813 176.579 174.700 0.109 0.000 1.045 45 T CA -0.068 62.086 62.100 0.089 0.000 1.071 45 T CB 0.604 69.514 68.868 0.071 0.000 0.985 45 T HN 0.853 nan 8.240 nan 0.000 0.537 46 G N 0.667 109.516 108.800 0.082 0.000 2.469 46 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.219 46 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.219 46 G C 1.769 176.758 174.900 0.149 0.000 1.150 46 G CA 0.839 45.993 45.100 0.089 0.000 0.763 46 G HN 1.111 nan 8.290 nan 0.000 0.561 47 A N 0.767 123.665 122.820 0.130 0.000 1.908 47 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 47 A C 2.181 179.884 177.584 0.197 0.000 1.181 47 A CA 2.003 54.148 52.037 0.179 0.000 0.627 47 A CB -0.421 18.653 19.000 0.123 0.000 0.818 47 A HN 0.480 nan 8.150 nan 0.000 0.445 48 E N -0.400 119.888 120.200 0.147 0.000 2.077 48 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 48 E C 2.300 178.985 176.600 0.142 0.000 0.989 48 E CA 0.936 57.410 56.400 0.124 0.000 0.800 48 E CB -0.268 29.493 29.700 0.102 0.000 0.746 48 E HN 0.628 nan 8.360 nan 0.000 0.452 49 A N 0.465 123.406 122.820 0.202 0.000 1.930 49 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 49 A C 1.964 179.677 177.584 0.215 0.000 1.175 49 A CA 1.065 53.248 52.037 0.244 0.000 0.627 49 A CB -0.674 18.461 19.000 0.225 0.000 0.815 49 A HN 0.365 nan 8.150 nan 0.000 0.443 50 Y N 0.421 120.807 120.300 0.144 0.000 2.200 50 Y HA -0.076 4.474 4.550 -0.001 0.000 0.290 50 Y C 2.692 178.684 175.900 0.152 0.000 1.137 50 Y CA 1.157 59.377 58.100 0.201 0.000 1.163 50 Y CB -0.270 38.337 38.460 0.244 0.000 0.988 50 Y HN 0.343 nan 8.280 nan 0.000 0.518 51 A N 0.446 123.357 122.820 0.152 0.000 1.892 51 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 51 A C 2.393 179.913 177.584 -0.106 0.000 1.188 51 A CA 2.219 54.263 52.037 0.012 0.000 0.631 51 A CB -1.566 17.459 19.000 0.041 0.000 0.822 51 A HN 0.577 nan 8.150 nan 0.000 0.447 52 A N -1.546 121.195 122.820 -0.133 0.000 1.933 52 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 52 A C 2.130 179.553 177.584 -0.267 0.000 1.175 52 A CA 1.807 53.663 52.037 -0.301 0.000 0.628 52 A CB -0.816 17.809 19.000 -0.624 0.000 0.814 52 A HN 0.836 nan 8.150 nan 0.000 0.444 53 Y N 0.928 121.055 120.300 -0.289 0.000 2.097 53 Y HA -0.097 4.452 4.550 -0.001 0.000 0.282 53 Y C 2.426 178.170 175.900 -0.259 0.000 1.152 53 Y CA 1.537 59.500 58.100 -0.230 0.000 1.136 53 Y CB -1.080 37.197 38.460 -0.305 0.000 0.975 53 Y HN 0.184 nan 8.280 nan 0.000 0.498 54 G N 0.780 109.204 108.800 -0.626 0.000 2.476 54 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.218 54 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.218 54 G C 1.843 176.518 174.900 -0.375 0.000 1.164 54 G CA 1.218 45.949 45.100 -0.614 0.000 0.768 54 G HN 0.528 nan 8.290 nan 0.000 0.560 55 R N 0.308 120.652 120.500 -0.261 0.000 2.092 55 R HA -0.053 4.286 4.340 -0.001 0.000 0.231 55 R C 1.487 177.697 176.300 -0.149 0.000 1.119 55 R CA 1.871 57.866 56.100 -0.176 0.000 0.970 55 R CB -0.326 29.892 30.300 -0.138 0.000 0.864 55 R HN 0.194 nan 8.270 nan 0.000 0.440 56 D N 0.129 120.439 120.400 -0.152 0.000 2.305 56 D HA -0.045 4.595 4.640 -0.001 0.000 0.206 56 D C 1.816 178.066 176.300 -0.083 0.000 0.974 56 D CA 1.347 55.296 54.000 -0.085 0.000 0.871 56 D CB 0.355 41.140 40.800 -0.025 0.000 0.947 56 D HN 0.397 nan 8.370 nan 0.000 0.516 57 S N -0.374 115.220 115.700 -0.176 0.000 2.478 57 S HA 0.086 4.556 4.470 -0.001 0.000 0.222 57 S C 2.158 176.714 174.600 -0.073 0.000 1.008 57 S CA 0.580 58.721 58.200 -0.099 0.000 0.928 57 S CB -0.209 62.842 63.200 -0.249 0.000 0.781 57 S HN 0.163 nan 8.310 nan 0.000 0.518 58 G N 3.172 111.886 108.800 -0.144 0.000 2.476 58 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.218 58 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.218 58 G C -0.665 174.204 174.900 -0.053 0.000 1.164 58 G CA 1.041 46.074 45.100 -0.112 0.000 0.768 58 G HN 0.524 nan 8.290 nan 0.000 0.560 59 P HA -0.003 nan 4.420 nan 0.000 0.218 59 P C 2.019 179.321 177.300 0.005 0.000 1.149 59 P CA 0.656 63.746 63.100 -0.017 0.000 0.817 59 P CB -0.010 31.681 31.700 -0.015 0.000 0.785 60 V N -0.642 119.286 119.914 0.023 0.000 2.379 60 V HA -0.171 3.948 4.120 -0.001 0.000 0.245 60 V C 2.588 178.705 176.094 0.037 0.000 1.044 60 V CA 2.230 64.554 62.300 0.040 0.000 1.036 60 V CB -1.484 30.387 31.823 0.080 0.000 0.664 60 V HN 0.202 nan 8.190 nan 0.000 0.453 61 S N -0.105 115.623 115.700 0.047 0.000 2.356 61 S HA -0.295 4.175 4.470 -0.001 0.000 0.223 61 S C 2.103 176.735 174.600 0.053 0.000 1.032 61 S CA 2.222 60.473 58.200 0.084 0.000 1.005 61 S CB -0.221 63.028 63.200 0.082 0.000 0.867 61 S HN 0.735 nan 8.310 nan 0.000 0.449 62 E N 0.686 120.893 120.200 0.012 0.000 2.077 62 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 62 E C 2.358 178.966 176.600 0.013 0.000 0.989 62 E CA 0.996 57.394 56.400 -0.003 0.000 0.800 62 E CB -0.254 29.434 29.700 -0.019 0.000 0.746 62 E HN 0.451 nan 8.360 nan 0.000 0.452 63 R N -0.022 120.489 120.500 0.019 0.000 2.152 63 R HA -0.059 4.281 4.340 -0.001 0.000 0.232 63 R C 1.520 177.841 176.300 0.036 0.000 1.117 63 R CA 1.103 57.217 56.100 0.022 0.000 0.981 63 R CB -0.027 30.285 30.300 0.020 0.000 0.870 63 R HN 0.293 nan 8.270 nan 0.000 0.451 64 L N -0.877 120.379 121.223 0.055 0.000 2.700 64 L HA 0.286 4.625 4.340 -0.001 0.000 0.234 64 L C 0.969 177.908 176.870 0.115 0.000 1.156 64 L CA 0.385 55.273 54.840 0.081 0.000 0.946 64 L CB 1.011 43.123 42.059 0.087 0.000 1.216 64 L HN 0.474 nan 8.230 nan 0.000 0.493 65 G N -0.443 108.404 108.800 0.079 0.000 2.176 65 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.232 65 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.232 65 G C 0.656 175.560 174.900 0.006 0.000 0.986 65 G CA -0.268 44.868 45.100 0.061 0.000 0.643 65 G HN 0.491 nan 8.290 nan 0.000 0.522 69 V N 0.568 120.494 119.914 0.021 0.000 3.644 69 V HA 0.500 4.620 4.120 -0.001 0.000 0.267 69 V C 0.061 176.257 176.094 0.170 0.000 1.277 69 V CA 0.645 62.969 62.300 0.039 0.000 1.096 69 V CB 0.363 32.158 31.823 -0.046 0.000 0.828 69 V HN 0.936 nan 8.190 nan 0.000 0.446 70 W N 0.496 121.794 121.300 -0.002 0.000 3.363 70 W HA 0.654 5.313 4.660 -0.001 0.000 0.306 70 W C -1.489 175.090 176.519 0.100 0.000 1.253 70 W CA -0.385 56.980 57.345 0.034 0.000 1.195 70 W CB 1.307 30.779 29.460 0.020 0.000 1.366 70 W HN 0.099 nan 8.180 nan 0.000 0.551 71 Q N 3.506 122.734 119.800 -0.955 0.000 2.353 71 Q HA 0.651 4.991 4.340 -0.001 0.000 0.275 71 Q C -1.164 174.131 176.000 -1.175 0.000 1.029 71 Q CA -0.679 54.585 55.803 -0.899 0.000 0.848 71 Q CB 2.244 30.781 28.738 -0.334 0.000 1.390 71 Q HN 0.851 nan 8.270 nan 0.000 0.401 72 G N 1.709 109.947 108.800 -0.937 0.000 2.612 72 G HA2 0.370 4.329 3.960 -0.001 0.000 0.298 72 G HA3 0.370 4.329 3.960 -0.001 0.000 0.298 72 G C -1.797 173.053 174.900 -0.082 0.000 1.336 72 G CA -0.533 44.305 45.100 -0.436 0.000 0.953 72 G HN 0.524 nan 8.290 nan 0.000 0.482 73 Q N 1.128 120.937 119.800 0.016 0.000 2.296 73 Q HA 0.363 4.703 4.340 -0.001 0.000 0.257 73 Q C -0.895 175.213 176.000 0.181 0.000 0.942 73 Q CA -0.774 55.097 55.803 0.113 0.000 0.939 73 Q CB 0.896 29.682 28.738 0.079 0.000 1.198 73 Q HN 0.431 nan 8.270 nan 0.000 0.429 74 F N 4.160 124.176 119.950 0.110 0.000 2.578 74 F HA -0.017 4.509 4.527 -0.001 0.000 0.376 74 F C 0.375 176.235 175.800 0.100 0.000 1.085 74 F CA 1.051 59.136 58.000 0.141 0.000 1.260 74 F CB 0.731 39.842 39.000 0.185 0.000 1.095 74 F HN 0.770 nan 8.300 nan 0.000 0.573 75 E N 3.804 123.704 120.200 -0.501 0.000 2.414 75 E HA 0.220 4.570 4.350 -0.001 0.000 0.208 75 E C -0.870 175.425 176.600 -0.509 0.000 0.820 75 E CA -0.042 56.158 56.400 -0.333 0.000 1.143 75 E CB 0.830 30.434 29.700 -0.159 0.000 1.150 75 E HN 0.528 nan 8.360 nan 0.000 0.540 79 I N 1.110 121.708 120.570 0.048 0.000 2.418 79 I HA 0.714 4.883 4.170 -0.001 0.000 0.287 79 I C 0.296 176.456 176.117 0.071 0.000 1.008 79 I CA -0.068 61.262 61.300 0.050 0.000 1.104 79 I CB 1.302 39.326 38.000 0.040 0.000 1.264 79 I HN 0.348 nan 8.210 nan 0.000 0.438 80 G N 6.716 115.555 108.800 0.065 0.000 2.369 80 G HA2 0.128 4.087 3.960 -0.001 0.000 0.295 80 G HA3 0.128 4.087 3.960 -0.001 0.000 0.295 80 G C -3.239 171.698 174.900 0.062 0.000 1.298 80 G CA -0.902 44.243 45.100 0.075 0.000 0.940 80 G HN 0.410 nan 8.290 nan 0.000 0.536 81 P HA 0.377 nan 4.420 nan 0.000 0.284 81 P C 0.200 177.522 177.300 0.037 0.000 1.253 81 P CA -0.346 62.776 63.100 0.036 0.000 0.800 81 P CB 1.512 33.226 31.700 0.024 0.000 0.961 82 Q N 1.398 121.217 119.800 0.032 0.000 2.364 82 Q HA -0.121 4.219 4.340 -0.001 0.000 0.207 82 Q C 0.948 176.960 176.000 0.019 0.000 0.970 82 Q CA 1.538 57.363 55.803 0.037 0.000 0.888 82 Q CB -0.452 28.302 28.738 0.027 0.000 0.951 82 Q HN 0.706 nan 8.270 nan 0.000 0.469 83 D N -0.539 119.859 120.400 -0.004 0.000 2.371 83 D HA -0.079 4.560 4.640 -0.001 0.000 0.221 83 D C 0.124 176.368 176.300 -0.095 0.000 0.986 83 D CA 0.283 54.269 54.000 -0.023 0.000 0.899 83 D CB 0.005 40.786 40.800 -0.031 0.000 0.902 83 D HN 0.074 nan 8.370 nan 0.000 0.530 84 E N 0.221 120.345 120.200 -0.126 0.000 2.115 84 E HA 0.278 4.628 4.350 -0.001 0.000 0.282 84 E C -0.880 175.465 176.600 -0.426 0.000 0.987 84 E CA -0.600 55.587 56.400 -0.355 0.000 0.797 84 E CB 0.483 30.076 29.700 -0.177 0.000 1.086 84 E HN 0.527 nan 8.360 nan 0.000 0.397 85 H N 0.975 119.463 119.070 -0.970 0.000 3.012 85 H HA 0.561 5.116 4.556 -0.001 0.000 0.367 85 H C -1.746 172.710 175.328 -1.454 0.000 1.211 85 H CA -1.080 54.223 56.048 -1.241 0.000 1.139 85 H CB 0.703 29.992 29.762 -0.789 0.000 1.838 85 H HN 0.310 nan 8.280 nan 0.000 0.550 86 W N 1.658 122.336 121.300 -1.037 0.000 2.819 86 W HA 0.360 5.019 4.660 -0.001 0.000 0.337 86 W C -0.208 176.077 176.519 -0.389 0.000 1.077 86 W CA -0.521 56.493 57.345 -0.551 0.000 1.226 86 W CB 2.146 31.442 29.460 -0.273 0.000 1.419 86 W HN 0.655 nan 8.180 nan 0.000 0.502 87 D N -0.144 120.232 120.400 -0.040 0.000 2.277 87 D HA -0.012 4.627 4.640 -0.001 0.000 0.209 87 D C 0.072 176.230 176.300 -0.237 0.000 0.970 87 D CA 1.243 55.133 54.000 -0.183 0.000 0.874 87 D CB 0.442 41.031 40.800 -0.352 0.000 0.982 87 D HN 0.237 nan 8.370 nan 0.000 0.504 88 H N -0.306 118.827 119.070 0.104 0.000 2.667 88 H HA 0.485 5.041 4.556 -0.001 0.000 0.353 88 H C -0.774 174.665 175.328 0.185 0.000 1.072 88 H CA -0.536 55.603 56.048 0.152 0.000 1.214 88 H CB 2.100 31.937 29.762 0.125 0.000 1.600 88 H HN -0.304 nan 8.280 nan 0.000 0.527 89 V N 5.495 125.621 119.914 0.354 0.000 2.569 89 V HA 0.437 4.557 4.120 -0.001 0.000 0.301 89 V C -0.945 175.265 176.094 0.194 0.000 1.044 89 V CA -0.830 61.587 62.300 0.195 0.000 0.874 89 V CB 1.079 33.043 31.823 0.235 0.000 1.002 89 V HN 0.684 nan 8.190 nan 0.000 0.424 90 F N 3.218 123.233 119.950 0.109 0.000 2.741 90 F HA 0.821 5.348 4.527 -0.001 0.000 0.311 90 F C -1.574 174.389 175.800 0.272 0.000 1.149 90 F CA -1.332 56.723 58.000 0.092 0.000 0.930 90 F CB 1.444 40.435 39.000 -0.014 0.000 1.312 90 F HN 0.246 nan 8.300 nan 0.000 0.450 91 I N 2.189 123.051 120.570 0.486 0.000 2.406 91 I HA 0.713 4.882 4.170 -0.001 0.000 0.290 91 I C -0.478 175.794 176.117 0.258 0.000 0.999 91 I CA -1.036 60.420 61.300 0.259 0.000 1.124 91 I CB 1.804 39.906 38.000 0.170 0.000 1.289 91 I HN 0.944 nan 8.210 nan 0.000 0.441 92 A N 5.564 128.520 122.820 0.228 0.000 2.317 92 A HA 0.593 4.912 4.320 -0.001 0.000 0.327 92 A C -0.541 177.038 177.584 -0.008 0.000 1.178 92 A CA -0.484 51.639 52.037 0.143 0.000 0.817 92 A CB 1.092 20.297 19.000 0.341 0.000 1.189 92 A HN 0.765 nan 8.150 nan 0.000 0.489 93 E N 1.685 121.778 120.200 -0.178 0.000 2.179 93 E HA 0.601 4.950 4.350 -0.001 0.000 0.275 93 E C -1.750 174.710 176.600 -0.234 0.000 0.945 93 E CA -0.341 56.047 56.400 -0.020 0.000 0.792 93 E CB 0.863 30.587 29.700 0.040 0.000 1.125 93 E HN 0.600 nan 8.360 nan 0.000 0.397 94 Y N 2.860 123.287 120.300 0.212 0.000 2.536 94 Y HA 0.330 4.879 4.550 -0.001 0.000 0.347 94 Y C -1.721 174.263 175.900 0.139 0.000 1.000 94 Y CA -2.198 56.013 58.100 0.186 0.000 1.051 94 Y CB 1.939 40.557 38.460 0.264 0.000 1.259 94 Y HN 0.490 nan 8.280 nan 0.000 0.468 95 P HA 0.039 nan 4.420 nan 0.000 0.240 95 P C -0.359 177.011 177.300 0.117 0.000 1.190 95 P CA 0.672 63.857 63.100 0.142 0.000 0.781 95 P CB 0.690 32.454 31.700 0.107 0.000 0.931 96 S N -2.978 112.813 115.700 0.153 0.000 2.587 96 S HA 0.285 4.755 4.470 -0.001 0.000 0.269 96 S C 0.617 175.272 174.600 0.092 0.000 1.154 96 S CA -0.702 57.547 58.200 0.082 0.000 0.824 96 S CB 1.080 64.316 63.200 0.060 0.000 1.118 96 S HN -0.250 nan 8.310 nan 0.000 0.462 97 V N 1.556 121.455 119.914 -0.024 0.000 2.343 97 V HA -0.083 4.036 4.120 -0.001 0.000 0.247 97 V C 3.055 179.197 176.094 0.079 0.000 1.051 97 V CA 2.589 64.834 62.300 -0.092 0.000 1.036 97 V CB -1.523 30.089 31.823 -0.351 0.000 0.654 97 V HN 1.049 nan 8.190 nan 0.000 0.451 98 A N 0.011 122.860 122.820 0.049 0.000 1.940 98 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 98 A C 2.422 180.074 177.584 0.114 0.000 1.176 98 A CA 2.154 54.238 52.037 0.079 0.000 0.631 98 A CB -0.745 18.282 19.000 0.044 0.000 0.814 98 A HN 0.587 nan 8.150 nan 0.000 0.446 99 A N -1.384 121.517 122.820 0.135 0.000 1.902 99 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 99 A C 2.057 179.716 177.584 0.125 0.000 1.181 99 A CA 1.589 53.715 52.037 0.149 0.000 0.623 99 A CB -0.669 18.459 19.000 0.213 0.000 0.818 99 A HN 0.671 nan 8.150 nan 0.000 0.443 100 F N 0.248 120.181 119.950 -0.027 0.000 2.186 100 F HA -0.094 4.433 4.527 -0.001 0.000 0.299 100 F C 2.200 177.968 175.800 -0.053 0.000 1.090 100 F CA 1.669 59.548 58.000 -0.202 0.000 1.307 100 F CB -0.025 38.847 39.000 -0.213 0.000 1.019 100 F HN 0.026 nan 8.300 nan 0.000 0.489 101 V N 0.038 120.107 119.914 0.259 0.000 2.427 101 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 101 V C 1.340 177.460 176.094 0.044 0.000 1.051 101 V CA 1.144 63.591 62.300 0.245 0.000 1.048 101 V CB -0.574 31.423 31.823 0.290 0.000 0.666 101 V HN 0.155 nan 8.190 nan 0.000 0.456 105 R N 1.575 122.026 120.500 -0.083 0.000 2.254 105 R HA 0.183 4.523 4.340 -0.001 0.000 0.195 105 R C 0.405 176.718 176.300 0.022 0.000 0.957 105 R CA 0.334 56.430 56.100 -0.007 0.000 1.024 105 R CB -0.018 30.289 30.300 0.012 0.000 0.952 105 R HN 0.437 nan 8.270 nan 0.000 0.484 106 D N 1.873 122.285 120.400 0.021 0.000 2.450 106 D HA -0.027 4.613 4.640 -0.001 0.000 0.247 106 D C -1.512 174.840 176.300 0.088 0.000 1.162 106 D CA -1.392 52.639 54.000 0.052 0.000 0.879 106 D CB 1.466 42.299 40.800 0.054 0.000 1.163 106 D HN -0.024 nan 8.370 nan 0.000 0.472 107 P HA -0.136 nan 4.420 nan 0.000 0.218 107 P C 1.690 179.022 177.300 0.053 0.000 1.149 107 P CA 0.477 63.605 63.100 0.047 0.000 0.817 107 P CB 0.285 32.002 31.700 0.029 0.000 0.785 108 V N -0.863 119.087 119.914 0.061 0.000 2.407 108 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 108 V C 2.593 178.734 176.094 0.079 0.000 1.055 108 V CA 1.790 64.125 62.300 0.058 0.000 1.049 108 V CB -1.537 30.317 31.823 0.051 0.000 0.662 108 V HN 0.006 nan 8.190 nan 0.000 0.455 109 Y N 1.120 121.423 120.300 0.006 0.000 2.200 109 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 109 Y C 2.692 178.611 175.900 0.031 0.000 1.137 109 Y CA 1.539 59.651 58.100 0.020 0.000 1.163 109 Y CB -0.170 38.282 38.460 -0.012 0.000 0.988 109 Y HN 0.067 nan 8.280 nan 0.000 0.518 110 R N 0.006 120.568 120.500 0.104 0.000 2.159 110 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 110 R C 1.913 178.170 176.300 -0.073 0.000 1.131 110 R CA 1.347 57.452 56.100 0.007 0.000 0.982 110 R CB -0.107 30.215 30.300 0.037 0.000 0.868 110 R HN 0.383 nan 8.270 nan 0.000 0.453 111 E N 0.313 120.482 120.200 -0.053 0.000 2.086 111 E HA -0.026 4.323 4.350 -0.001 0.000 0.190 111 E C 2.015 178.579 176.600 -0.061 0.000 0.975 111 E CA 1.032 57.399 56.400 -0.055 0.000 0.813 111 E CB -0.215 29.477 29.700 -0.013 0.000 0.768 111 E HN 0.270 nan 8.360 nan 0.000 0.457 112 A N 1.185 123.979 122.820 -0.044 0.000 1.908 112 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 112 A C 2.475 180.089 177.584 0.049 0.000 1.181 112 A CA 1.617 53.698 52.037 0.073 0.000 0.627 112 A CB -0.834 18.158 19.000 -0.013 0.000 0.818 112 A HN 0.176 nan 8.150 nan 0.000 0.445 113 V N 0.077 119.827 119.914 -0.273 0.000 2.759 113 V HA -0.229 3.890 4.120 -0.001 0.000 0.256 113 V C 2.207 178.137 176.094 -0.274 0.000 1.080 113 V CA 2.357 64.419 62.300 -0.396 0.000 1.101 113 V CB -0.653 30.864 31.823 -0.510 0.000 0.698 113 V HN 0.631 nan 8.190 nan 0.000 0.477 114 K N -0.968 119.308 120.400 -0.207 0.000 2.160 114 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 114 K C 1.985 178.443 176.600 -0.236 0.000 1.047 114 K CA 1.766 57.927 56.287 -0.210 0.000 0.930 114 K CB -0.321 32.057 32.500 -0.202 0.000 0.720 114 K HN 0.615 nan 8.250 nan 0.000 0.450 115 H N 0.081 119.123 119.070 -0.047 0.000 2.389 115 H HA -0.038 4.518 4.556 -0.001 0.000 0.299 115 H C 2.204 177.429 175.328 -0.172 0.000 1.081 115 H CA 1.046 57.073 56.048 -0.036 0.000 1.345 115 H CB 0.022 29.849 29.762 0.108 0.000 1.393 115 H HN 0.183 nan 8.280 nan 0.000 0.520 116 R N 1.174 121.541 120.500 -0.221 0.000 2.081 116 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 116 R C 2.137 178.325 176.300 -0.187 0.000 1.131 116 R CA 1.378 57.267 56.100 -0.352 0.000 0.960 116 R CB 0.082 29.842 30.300 -0.900 0.000 0.856 116 R HN 0.404 nan 8.270 nan 0.000 0.436 117 Q N -0.707 118.964 119.800 -0.215 0.000 2.124 117 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 117 Q C 1.985 177.871 176.000 -0.190 0.000 0.977 117 Q CA 1.585 57.286 55.803 -0.170 0.000 0.850 117 Q CB -0.015 28.629 28.738 -0.157 0.000 0.901 117 Q HN 0.403 nan 8.270 nan 0.000 0.429 118 A N 0.488 123.122 122.820 -0.310 0.000 2.014 118 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 118 A C 2.131 179.555 177.584 -0.267 0.000 1.163 118 A CA 1.302 53.064 52.037 -0.458 0.000 0.652 118 A CB -0.367 17.884 19.000 -1.249 0.000 0.808 118 A HN 0.368 nan 8.150 nan 0.000 0.449 119 A N -0.699 122.041 122.820 -0.133 0.000 1.935 119 A HA 0.363 4.683 4.320 -0.001 0.000 0.214 119 A C 0.897 178.491 177.584 0.017 0.000 1.178 119 A CA 0.655 52.699 52.037 0.011 0.000 0.640 119 A CB -0.313 18.805 19.000 0.197 0.000 0.825 119 A HN 0.268 nan 8.150 nan 0.000 0.447 120 V N 0.892 120.811 119.914 0.008 0.000 2.432 120 V HA 0.133 4.252 4.120 -0.001 0.000 0.275 120 V C 1.120 177.210 176.094 -0.006 0.000 1.043 120 V CA -0.043 62.267 62.300 0.016 0.000 0.925 120 V CB 1.249 33.098 31.823 0.043 0.000 0.985 120 V HN 0.683 nan 8.190 nan 0.000 0.466 121 E N 2.538 122.732 120.200 -0.009 0.000 2.102 121 E HA 0.010 4.359 4.350 -0.001 0.000 0.190 121 E C 0.107 176.709 176.600 0.003 0.000 0.971 121 E CA 0.601 56.989 56.400 -0.021 0.000 0.821 121 E CB 0.497 30.169 29.700 -0.047 0.000 0.777 121 E HN 0.831 nan 8.360 nan 0.000 0.460 122 D N -0.998 119.434 120.400 0.053 0.000 2.654 122 D HA 0.267 4.906 4.640 -0.001 0.000 0.231 122 D C -1.707 174.753 176.300 0.267 0.000 1.239 122 D CA -0.298 53.790 54.000 0.147 0.000 0.790 122 D CB 1.897 42.773 40.800 0.126 0.000 1.480 122 D HN 0.084 nan 8.370 nan 0.000 0.442 123 S N 1.142 116.995 115.700 0.256 0.000 2.587 123 S HA 0.826 5.296 4.470 -0.001 0.000 0.269 123 S C -1.430 173.146 174.600 -0.041 0.000 1.154 123 S CA -1.101 57.154 58.200 0.092 0.000 0.824 123 S CB 2.021 65.250 63.200 0.047 0.000 1.118 123 S HN 0.388 nan 8.310 nan 0.000 0.462 124 R N 0.014 120.349 120.500 -0.275 0.000 2.750 124 R HA 0.724 5.064 4.340 -0.001 0.000 0.281 124 R C -1.784 174.392 176.300 -0.206 0.000 0.972 124 R CA -0.827 55.130 56.100 -0.237 0.000 0.912 124 R CB 1.527 31.631 30.300 -0.326 0.000 1.187 124 R HN 0.712 nan 8.270 nan 0.000 0.464 125 L N 3.428 124.573 121.223 -0.130 0.000 2.457 125 L HA 0.516 4.855 4.340 -0.001 0.000 0.266 125 L C -1.228 175.590 176.870 -0.086 0.000 0.979 125 L CA -0.142 54.639 54.840 -0.099 0.000 0.857 125 L CB 1.054 43.093 42.059 -0.034 0.000 1.213 125 L HN 0.554 nan 8.230 nan 0.000 0.418 126 I N 4.337 124.854 120.570 -0.089 0.000 2.354 126 I HA 0.474 4.643 4.170 -0.001 0.000 0.292 126 I C 0.107 176.207 176.117 -0.027 0.000 0.989 126 I CA -0.693 60.571 61.300 -0.061 0.000 1.188 126 I CB 1.527 39.484 38.000 -0.072 0.000 1.342 126 I HN 0.575 nan 8.210 nan 0.000 0.457 127 R N 6.911 127.408 120.500 -0.005 0.000 2.254 127 R HA 0.668 5.007 4.340 -0.001 0.000 0.318 127 R C -1.499 174.805 176.300 0.007 0.000 1.031 127 R CA -0.288 55.826 56.100 0.023 0.000 0.905 127 R CB 0.744 31.087 30.300 0.071 0.000 1.050 127 R HN 0.567 nan 8.270 nan 0.000 0.456 131 L N 1.105 122.270 121.223 -0.096 0.000 2.330 131 L HA 0.543 4.883 4.340 -0.001 0.000 0.271 131 L C 0.470 177.312 176.870 -0.048 0.000 1.013 131 L CA -1.080 53.720 54.840 -0.066 0.000 0.816 131 L CB 1.493 43.520 42.059 -0.053 0.000 1.287 131 L HN 0.255 nan 8.230 nan 0.000 0.435 132 K N 2.247 122.624 120.400 -0.038 0.000 2.419 132 K HA 0.096 4.416 4.320 -0.001 0.000 0.282 132 K C -1.995 174.590 176.600 -0.024 0.000 1.056 132 K CA -1.289 54.983 56.287 -0.026 0.000 1.035 132 K CB 0.255 32.742 32.500 -0.021 0.000 0.921 132 K HN 0.250 nan 8.250 nan 0.000 0.472 133 P HA -0.023 nan 4.420 nan 0.000 0.229 133 P C -0.393 176.895 177.300 -0.020 0.000 1.597 133 P CA 0.049 63.135 63.100 -0.024 0.000 1.030 133 P CB 0.210 31.897 31.700 -0.022 0.000 1.897 134 G N 0.000 108.788 108.800 -0.020 0.000 5.446 134 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 134 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 134 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 134 G HN 0.000 nan 8.290 nan 0.000 0.925