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 2oj1_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGEASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 E N -0.736 119.465 120.200 0.002 0.000 6.456 2 E HA -0.154 4.194 4.350 -0.004 0.000 0.224 2 E C -0.367 176.263 176.600 0.049 0.000 1.370 2 E CA 1.038 57.437 56.400 -0.002 0.000 1.397 2 E CB -1.304 28.398 29.700 0.002 0.000 0.962 2 E HN 1.199 nan 8.360 nan 0.000 0.301 3 c N 3.732 122.324 118.600 -0.013 0.000 2.641 3 c HA 0.617 5.184 4.570 -0.004 0.000 0.294 3 c C -0.097 173.643 174.090 -0.584 0.000 1.496 3 c CA 0.186 56.533 56.329 0.031 0.000 1.672 3 c CB -1.602 40.926 42.510 0.030 0.000 2.763 3 c HN 0.603 nan 8.230 nan 0.000 0.545 4 S N -0.695 114.646 115.700 -0.598 0.000 2.547 4 S HA 0.802 5.270 4.470 -0.004 0.000 0.270 4 S C -1.351 172.945 174.600 -0.506 0.000 1.150 4 S CA -0.618 57.047 58.200 -0.891 0.000 0.850 4 S CB 1.725 64.614 63.200 -0.518 0.000 1.118 4 S HN 0.311 nan 8.310 nan 0.000 0.461 5 V N 0.576 120.183 119.914 -0.511 0.000 3.147 5 V HA 0.698 4.816 4.120 -0.004 0.000 0.306 5 V C -2.071 173.860 176.094 -0.272 0.000 1.209 5 V CA -0.632 61.529 62.300 -0.232 0.000 1.023 5 V CB 2.386 34.184 31.823 -0.042 0.000 1.059 5 V HN 1.054 nan 8.190 nan 0.000 0.435 6 D N 4.251 124.541 120.400 -0.185 0.000 2.391 6 D HA 0.668 5.306 4.640 -0.004 0.000 0.245 6 D C -0.591 175.624 176.300 -0.142 0.000 1.069 6 D CA 0.213 54.114 54.000 -0.166 0.000 0.831 6 D CB 1.605 42.340 40.800 -0.108 0.000 1.204 6 D HN 0.543 nan 8.370 nan 0.000 0.503 7 I N 0.923 121.397 120.570 -0.161 0.000 2.740 7 I HA 0.425 4.593 4.170 -0.004 0.000 0.303 7 I C -0.196 175.930 176.117 0.015 0.000 1.044 7 I CA -0.978 60.261 61.300 -0.102 0.000 1.064 7 I CB 1.915 39.767 38.000 -0.248 0.000 1.249 7 I HN 0.018 nan 8.210 nan 0.000 0.433 8 Q N 2.095 121.954 119.800 0.098 0.000 2.394 8 Q HA 0.668 5.006 4.340 -0.004 0.000 0.273 8 Q C -0.587 175.477 176.000 0.107 0.000 1.089 8 Q CA -0.930 54.932 55.803 0.099 0.000 0.812 8 Q CB 2.921 31.689 28.738 0.051 0.000 1.353 8 Q HN 0.872 nan 8.270 nan 0.000 0.438 9 G N 1.553 110.293 108.800 -0.099 0.000 2.574 9 G HA2 0.428 4.386 3.960 -0.004 0.000 0.306 9 G HA3 0.428 4.386 3.960 -0.004 0.000 0.306 9 G C -0.680 173.938 174.900 -0.470 0.000 1.334 9 G CA -0.465 44.288 45.100 -0.578 0.000 0.954 9 G HN 0.610 nan 8.290 nan 0.000 0.500 10 N N 0.707 119.233 118.700 -0.289 0.000 2.566 10 N HA 0.266 5.004 4.740 -0.004 0.000 0.299 10 N C 0.054 175.585 175.510 0.035 0.000 1.277 10 N CA -0.916 52.092 53.050 -0.070 0.000 0.965 10 N CB 0.852 39.320 38.487 -0.032 0.000 1.142 10 N HN 0.132 nan 8.380 nan 0.000 0.596 11 D N -1.358 119.100 120.400 0.097 0.000 2.336 11 D HA 0.005 4.643 4.640 -0.004 0.000 0.229 11 D C 0.164 176.456 176.300 -0.014 0.000 1.061 11 D CA 0.595 54.642 54.000 0.079 0.000 0.875 11 D CB -0.069 40.776 40.800 0.074 0.000 0.904 11 D HN 0.434 nan 8.370 nan 0.000 0.525 12 Q N -0.359 119.409 119.800 -0.054 0.000 2.204 12 Q HA 0.288 4.626 4.340 -0.004 0.000 0.209 12 Q C 0.311 176.220 176.000 -0.151 0.000 0.861 12 Q CA -0.278 55.478 55.803 -0.078 0.000 0.971 12 Q CB -0.055 28.649 28.738 -0.055 0.000 1.095 12 Q HN 0.138 nan 8.270 nan 0.000 0.486 13 M N 1.314 120.773 119.600 -0.236 0.000 2.632 13 M HA -0.289 4.189 4.480 -0.004 0.000 0.184 13 M C -1.349 174.715 176.300 -0.393 0.000 0.976 13 M CA 0.610 55.651 55.300 -0.431 0.000 0.612 13 M CB -0.749 31.609 32.600 -0.404 0.000 1.181 13 M HN 0.387 nan 8.290 nan 0.000 0.840 14 Q N 0.179 119.706 119.800 -0.454 0.000 2.438 14 Q HA 0.508 4.845 4.340 -0.004 0.000 0.272 14 Q C -1.525 174.262 176.000 -0.356 0.000 0.994 14 Q CA -1.072 54.519 55.803 -0.354 0.000 0.887 14 Q CB 0.987 29.640 28.738 -0.143 0.000 1.432 14 Q HN 0.214 nan 8.270 nan 0.000 0.392 15 F N 2.268 122.190 119.950 -0.047 0.000 2.380 15 F HA 0.226 4.751 4.527 -0.004 0.000 0.325 15 F C 1.507 177.328 175.800 0.035 0.000 1.136 15 F CA -0.486 57.525 58.000 0.018 0.000 1.171 15 F CB 0.726 39.858 39.000 0.221 0.000 1.230 15 F HN 0.758 nan 8.300 nan 0.000 0.554 16 N N -0.451 118.405 118.700 0.261 0.000 2.313 16 N HA 0.030 4.768 4.740 -0.004 0.000 0.207 16 N C -0.312 175.285 175.510 0.145 0.000 1.141 16 N CA 0.148 53.285 53.050 0.146 0.000 0.830 16 N CB 0.379 38.918 38.487 0.087 0.000 1.008 16 N HN 0.524 nan 8.380 nan 0.000 0.481 17 T N -1.167 113.517 114.554 0.217 0.000 2.932 17 T HA 0.360 4.708 4.350 -0.004 0.000 0.318 17 T C -0.447 174.462 174.700 0.348 0.000 1.265 17 T CA -0.693 61.527 62.100 0.200 0.000 1.036 17 T CB 1.046 69.980 68.868 0.109 0.000 1.209 17 T HN 0.125 nan 8.240 nan 0.000 0.484 18 N N 0.793 119.675 118.700 0.302 0.000 2.407 18 N HA 0.428 5.166 4.740 -0.004 0.000 0.182 18 N C -0.026 175.703 175.510 0.364 0.000 1.079 18 N CA -0.226 53.012 53.050 0.312 0.000 0.882 18 N CB 0.781 39.367 38.487 0.165 0.000 1.106 18 N HN 0.653 nan 8.380 nan 0.000 0.461 19 A N 1.039 124.063 122.820 0.341 0.000 2.427 19 A HA 0.617 4.935 4.320 -0.004 0.000 0.298 19 A C -1.218 176.532 177.584 0.277 0.000 1.036 19 A CA -0.456 51.786 52.037 0.342 0.000 0.701 19 A CB 1.216 20.326 19.000 0.183 0.000 1.250 19 A HN 0.026 nan 8.150 nan 0.000 0.412 20 I N 1.610 122.368 120.570 0.315 0.000 2.412 20 I HA 0.437 4.605 4.170 -0.004 0.000 0.296 20 I C -0.172 175.968 176.117 0.038 0.000 0.987 20 I CA -0.245 61.129 61.300 0.122 0.000 1.180 20 I CB 2.397 40.445 38.000 0.081 0.000 1.340 20 I HN 0.597 nan 8.210 nan 0.000 0.455 21 T N 5.460 119.977 114.554 -0.061 0.000 2.792 21 T HA 0.383 4.731 4.350 -0.004 0.000 0.280 21 T C -0.335 174.187 174.700 -0.296 0.000 0.990 21 T CA -0.433 61.606 62.100 -0.102 0.000 0.960 21 T CB 1.609 70.458 68.868 -0.032 0.000 0.939 21 T HN 0.139 nan 8.240 nan 0.000 0.439 22 V N 4.285 123.990 119.914 -0.348 0.000 2.348 22 V HA 0.187 4.305 4.120 -0.004 0.000 0.270 22 V C 0.651 176.625 176.094 -0.200 0.000 1.037 22 V CA -0.884 61.114 62.300 -0.503 0.000 0.872 22 V CB 1.097 32.617 31.823 -0.505 0.000 1.002 22 V HN 0.858 nan 8.190 nan 0.000 0.464 23 D N 4.136 124.466 120.400 -0.117 0.000 2.525 23 D HA -0.065 4.573 4.640 -0.004 0.000 0.235 23 D C 1.227 177.509 176.300 -0.031 0.000 1.137 23 D CA 0.222 54.199 54.000 -0.039 0.000 0.868 23 D CB 0.864 41.666 40.800 0.004 0.000 1.180 23 D HN 0.607 nan 8.370 nan 0.000 0.465 24 K N 1.815 122.205 120.400 -0.017 0.000 2.218 24 K HA -0.189 4.128 4.320 -0.004 0.000 0.205 24 K C 1.654 178.251 176.600 -0.005 0.000 1.046 24 K CA 1.538 57.820 56.287 -0.008 0.000 0.933 24 K CB -0.003 32.496 32.500 -0.000 0.000 0.728 24 K HN 0.429 nan 8.250 nan 0.000 0.454 25 S N -0.345 115.353 115.700 -0.003 0.000 2.489 25 S HA -0.006 4.462 4.470 -0.004 0.000 0.228 25 S C 0.891 175.489 174.600 -0.002 0.000 0.995 25 S CA -0.061 58.138 58.200 -0.001 0.000 0.934 25 S CB -0.577 62.624 63.200 0.000 0.000 0.771 25 S HN 0.246 nan 8.310 nan 0.000 0.522 26 c N 3.130 121.731 118.600 0.000 0.000 2.632 26 c HA 0.433 5.000 4.570 -0.004 0.000 0.415 26 c C 1.523 175.604 174.090 -0.015 0.000 1.332 26 c CA -0.670 55.661 56.329 0.004 0.000 1.874 26 c CB 0.452 42.988 42.510 0.045 0.000 2.596 26 c HN 0.429 nan 8.230 nan 0.000 0.590 27 K N 1.180 121.565 120.400 -0.024 0.000 2.354 27 K HA 0.104 4.422 4.320 -0.004 0.000 0.194 27 K C 0.379 176.949 176.600 -0.049 0.000 1.045 27 K CA 0.590 56.861 56.287 -0.027 0.000 1.026 27 K CB 0.184 32.671 32.500 -0.021 0.000 0.866 27 K HN 0.903 nan 8.250 nan 0.000 0.530 28 Q N -0.947 118.805 119.800 -0.080 0.000 2.435 28 Q HA 0.520 4.858 4.340 -0.004 0.000 0.282 28 Q C -1.400 174.484 176.000 -0.192 0.000 1.020 28 Q CA -0.931 54.777 55.803 -0.159 0.000 0.820 28 Q CB 1.746 30.404 28.738 -0.135 0.000 1.436 28 Q HN -0.105 nan 8.270 nan 0.000 0.395 29 F N 0.413 119.957 119.950 -0.676 0.000 2.576 29 F HA 0.692 5.216 4.527 -0.004 0.000 0.313 29 F C -1.210 174.172 175.800 -0.696 0.000 1.078 29 F CA -0.298 57.296 58.000 -0.678 0.000 0.921 29 F CB 2.721 41.259 39.000 -0.770 0.000 1.232 29 F HN 0.612 nan 8.300 nan 0.000 0.459 30 T N 4.381 118.241 114.554 -1.157 0.000 2.861 30 T HA 0.622 4.970 4.350 -0.004 0.000 0.287 30 T C -1.310 172.893 174.700 -0.829 0.000 1.003 30 T CA -0.541 61.109 62.100 -0.750 0.000 0.977 30 T CB 1.692 70.252 68.868 -0.513 0.000 0.996 30 T HN 0.356 nan 8.240 nan 0.000 0.448 31 V N 4.304 123.894 119.914 -0.539 0.000 2.459 31 V HA 0.490 4.608 4.120 -0.004 0.000 0.295 31 V C -0.389 175.451 176.094 -0.423 0.000 1.029 31 V CA -1.000 60.932 62.300 -0.612 0.000 0.874 31 V CB 1.763 32.962 31.823 -1.040 0.000 0.985 31 V HN 0.786 nan 8.190 nan 0.000 0.438 32 N N 4.213 122.695 118.700 -0.363 0.000 2.564 32 N HA 0.422 5.159 4.740 -0.004 0.000 0.248 32 N C -1.012 174.392 175.510 -0.177 0.000 0.986 32 N CA -0.407 52.509 53.050 -0.223 0.000 0.921 32 N CB 2.272 40.646 38.487 -0.187 0.000 1.136 32 N HN 0.482 nan 8.380 nan 0.000 0.509 33 L N 2.105 123.263 121.223 -0.108 0.000 2.325 33 L HA 0.553 4.891 4.340 -0.004 0.000 0.279 33 L C 0.063 176.964 176.870 0.050 0.000 1.054 33 L CA -0.109 54.722 54.840 -0.014 0.000 0.804 33 L CB 1.190 43.298 42.059 0.080 0.000 1.200 33 L HN 0.542 nan 8.230 nan 0.000 0.436 34 S N 2.186 117.937 115.700 0.085 0.000 2.588 34 S HA 0.502 4.970 4.470 -0.004 0.000 0.275 34 S C -1.088 173.621 174.600 0.180 0.000 1.130 34 S CA -0.723 57.547 58.200 0.115 0.000 0.855 34 S CB 1.463 64.704 63.200 0.069 0.000 1.116 34 S HN 0.721 nan 8.310 nan 0.000 0.472 35 H N 2.561 121.695 119.070 0.107 0.000 2.736 35 H HA 0.519 5.072 4.556 -0.004 0.000 0.271 35 H C -2.947 172.428 175.328 0.079 0.000 1.184 35 H CA -1.965 54.160 56.048 0.130 0.000 1.378 35 H CB 1.228 31.074 29.762 0.140 0.000 1.428 35 H HN 0.484 nan 8.280 nan 0.000 0.500 36 P HA 0.462 nan 4.420 nan 0.000 0.279 36 P C 0.107 177.574 177.300 0.278 0.000 1.239 36 P CA 0.129 63.355 63.100 0.211 0.000 0.789 36 P CB 2.286 34.057 31.700 0.119 0.000 0.933 37 G N 2.370 111.251 108.800 0.135 0.000 2.356 37 G HA2 0.063 4.020 3.960 -0.004 0.000 0.288 37 G HA3 0.063 4.020 3.960 -0.004 0.000 0.288 37 G C -1.133 173.769 174.900 0.003 0.000 1.302 37 G CA -0.734 44.422 45.100 0.092 0.000 0.887 37 G HN 0.466 nan 8.290 nan 0.000 0.521 38 N N -0.506 118.188 118.700 -0.011 0.000 2.451 38 N HA 0.446 5.184 4.740 -0.004 0.000 0.271 38 N C -0.609 174.873 175.510 -0.045 0.000 1.410 38 N CA -0.153 52.881 53.050 -0.027 0.000 0.884 38 N CB 1.128 39.611 38.487 -0.006 0.000 1.332 38 N HN 0.346 nan 8.380 nan 0.000 0.498 39 L N 0.926 122.095 121.223 -0.090 0.000 2.381 39 L HA 0.651 4.989 4.340 -0.004 0.000 0.268 39 L C -2.331 174.451 176.870 -0.146 0.000 0.997 39 L CA -2.183 52.603 54.840 -0.090 0.000 0.818 39 L CB 2.464 44.488 42.059 -0.060 0.000 1.310 39 L HN -0.095 nan 8.230 nan 0.000 0.416 40 P HA 0.041 nan 4.420 nan 0.000 0.274 40 P C 0.012 177.284 177.300 -0.047 0.000 1.231 40 P CA -0.441 62.622 63.100 -0.061 0.000 0.790 40 P CB 1.289 32.982 31.700 -0.011 0.000 0.951 41 K N 1.698 122.088 120.400 -0.018 0.000 2.059 41 K HA -0.232 4.086 4.320 -0.004 0.000 0.212 41 K C 1.814 178.535 176.600 0.201 0.000 1.050 41 K CA 2.540 58.861 56.287 0.057 0.000 0.927 41 K CB -0.737 31.814 32.500 0.085 0.000 0.714 41 K HN 0.657 nan 8.250 nan 0.000 0.447 42 C N -0.529 118.882 119.300 0.185 0.000 2.422 42 C HA 0.040 4.498 4.460 -0.004 0.000 0.286 42 C C 2.103 177.306 174.990 0.355 0.000 1.412 42 C CA 0.261 59.435 59.018 0.260 0.000 1.786 42 C CB -0.679 27.145 27.740 0.139 0.000 1.835 42 C HN 0.300 nan 8.230 nan 0.000 0.533 43 V N -0.527 119.524 119.914 0.229 0.000 2.911 43 V HA 0.281 4.399 4.120 -0.004 0.000 0.237 43 V C 1.582 177.655 176.094 -0.036 0.000 1.156 43 V CA 1.235 63.648 62.300 0.189 0.000 1.180 43 V CB -0.036 31.837 31.823 0.083 0.000 0.932 43 V HN 0.456 nan 8.190 nan 0.000 0.483 44 M N 1.013 120.471 119.600 -0.237 0.000 2.809 44 M HA 0.526 5.004 4.480 -0.004 0.000 0.388 44 M C 0.526 176.432 176.300 -0.656 0.000 1.248 44 M CA -0.548 54.500 55.300 -0.420 0.000 0.885 44 M CB 0.088 32.608 32.600 -0.133 0.000 1.386 44 M HN 0.191 nan 8.290 nan 0.000 0.509 45 G N 0.403 108.771 108.800 -0.720 0.000 2.554 45 G HA2 0.368 4.326 3.960 -0.004 0.000 0.238 45 G HA3 0.368 4.326 3.960 -0.004 0.000 0.238 45 G C -0.670 173.955 174.900 -0.457 0.000 1.259 45 G CA -0.045 44.857 45.100 -0.331 0.000 0.843 45 G HN 0.604 nan 8.290 nan 0.000 0.582 46 H N -0.054 119.141 119.070 0.208 0.000 2.985 46 H HA 0.467 5.020 4.556 -0.004 0.000 0.360 46 H C -0.333 175.179 175.328 0.307 0.000 1.221 46 H CA -0.811 55.365 56.048 0.213 0.000 1.121 46 H CB 2.427 32.225 29.762 0.059 0.000 1.854 46 H HN 0.703 nan 8.280 nan 0.000 0.551 47 N N -0.553 118.452 118.700 0.510 0.000 2.825 47 N HA 0.189 4.926 4.740 -0.004 0.000 0.253 47 N C -1.891 173.931 175.510 0.519 0.000 1.426 47 N CA -0.914 52.401 53.050 0.441 0.000 0.851 47 N CB 1.677 40.373 38.487 0.348 0.000 1.470 47 N HN 0.627 nan 8.380 nan 0.000 0.517 48 W N 1.319 122.745 121.300 0.209 0.000 2.411 48 W HA 0.714 5.373 4.660 -0.002 0.000 0.317 48 W C -1.719 174.772 176.519 -0.046 0.000 1.030 48 W CA -0.510 56.882 57.345 0.079 0.000 1.239 48 W CB 1.082 30.511 29.460 -0.052 0.000 1.304 48 W HN 0.402 nan 8.180 nan 0.000 0.437 49 V N 7.495 126.960 119.914 -0.747 0.000 2.604 49 V HA 0.528 4.646 4.120 -0.004 0.000 0.305 49 V C -0.959 174.324 176.094 -1.352 0.000 1.043 49 V CA -1.079 60.690 62.300 -0.886 0.000 0.888 49 V CB 1.486 32.787 31.823 -0.871 0.000 0.995 49 V HN 0.406 nan 8.190 nan 0.000 0.429 50 L N 4.324 125.016 121.223 -0.885 0.000 2.365 50 L HA 0.950 5.288 4.340 -0.004 0.000 0.273 50 L C -0.068 176.653 176.870 -0.249 0.000 1.000 50 L CA 0.556 55.002 54.840 -0.657 0.000 0.819 50 L CB 2.014 43.648 42.059 -0.708 0.000 1.284 50 L HN 0.990 nan 8.230 nan 0.000 0.418 51 S N 0.864 116.570 115.700 0.011 0.000 2.703 51 S HA 0.651 5.119 4.470 -0.004 0.000 0.273 51 S C -0.483 174.277 174.600 0.267 0.000 1.178 51 S CA -0.160 58.130 58.200 0.151 0.000 0.838 51 S CB 0.849 64.177 63.200 0.214 0.000 1.178 51 S HN 0.897 nan 8.310 nan 0.000 0.494 52 T N -1.238 113.454 114.554 0.229 0.000 2.849 52 T HA 0.678 5.026 4.350 -0.004 0.000 0.284 52 T C 1.613 176.345 174.700 0.054 0.000 1.004 52 T CA -0.191 61.988 62.100 0.131 0.000 1.021 52 T CB 0.721 69.611 68.868 0.036 0.000 1.013 52 T HN 1.449 nan 8.240 nan 0.000 0.527 53 A N 1.318 124.121 122.820 -0.029 0.000 1.940 53 A HA 0.155 4.472 4.320 -0.004 0.000 0.219 53 A C 2.608 180.149 177.584 -0.071 0.000 1.176 53 A CA 1.773 53.774 52.037 -0.059 0.000 0.631 53 A CB -1.492 17.458 19.000 -0.085 0.000 0.814 53 A HN 1.245 nan 8.150 nan 0.000 0.446 54 A N -0.413 122.373 122.820 -0.057 0.000 1.930 54 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 54 A C 1.616 179.175 177.584 -0.041 0.000 1.175 54 A CA 1.667 53.673 52.037 -0.051 0.000 0.627 54 A CB -0.352 18.623 19.000 -0.041 0.000 0.815 54 A HN 0.435 nan 8.150 nan 0.000 0.443 55 D N -1.060 119.331 120.400 -0.015 0.000 2.340 55 D HA 0.017 4.655 4.640 -0.004 0.000 0.220 55 D C 1.654 177.942 176.300 -0.020 0.000 1.039 55 D CA 0.221 54.223 54.000 0.003 0.000 0.866 55 D CB -0.032 40.798 40.800 0.050 0.000 0.913 55 D HN 0.517 nan 8.370 nan 0.000 0.523 56 M N 0.402 119.940 119.600 -0.102 0.000 2.067 56 M HA -0.274 4.204 4.480 -0.004 0.000 0.260 56 M C 2.140 178.246 176.300 -0.323 0.000 1.069 56 M CA 1.616 56.720 55.300 -0.327 0.000 1.117 56 M CB 0.100 32.353 32.600 -0.578 0.000 1.334 56 M HN -0.171 nan 8.290 nan 0.000 0.407 57 Q N 0.289 119.951 119.800 -0.230 0.000 2.077 57 Q HA -0.119 4.219 4.340 -0.004 0.000 0.206 57 Q C 1.796 177.736 176.000 -0.101 0.000 0.989 57 Q CA 2.518 58.220 55.803 -0.168 0.000 0.853 57 Q CB -1.213 27.453 28.738 -0.120 0.000 0.907 57 Q HN 0.664 nan 8.270 nan 0.000 0.418 58 G N -0.389 108.372 108.800 -0.065 0.000 2.480 58 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.216 58 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.216 58 G C 1.515 176.415 174.900 0.001 0.000 1.200 58 G CA 1.449 46.535 45.100 -0.025 0.000 0.782 58 G HN 0.323 nan 8.290 nan 0.000 0.554 59 V N 0.430 120.362 119.914 0.030 0.000 2.282 59 V HA -0.215 3.902 4.120 -0.004 0.000 0.249 59 V C 3.048 179.210 176.094 0.113 0.000 1.057 59 V CA 1.754 64.117 62.300 0.105 0.000 1.032 59 V CB -0.659 31.310 31.823 0.243 0.000 0.645 59 V HN 0.247 nan 8.190 nan 0.000 0.447 60 V N -0.612 119.331 119.914 0.048 0.000 2.307 60 V HA -0.259 3.859 4.120 -0.004 0.000 0.245 60 V C 2.564 178.665 176.094 0.011 0.000 1.045 60 V CA 2.604 64.928 62.300 0.040 0.000 1.024 60 V CB -0.848 30.916 31.823 -0.098 0.000 0.651 60 V HN 0.597 nan 8.190 nan 0.000 0.449 61 T N -0.140 114.403 114.554 -0.019 0.000 2.652 61 T HA -0.194 4.154 4.350 -0.004 0.000 0.267 61 T C 1.628 176.331 174.700 0.004 0.000 1.039 61 T CA 1.838 63.927 62.100 -0.017 0.000 1.153 61 T CB -0.384 68.469 68.868 -0.026 0.000 0.863 61 T HN 0.508 nan 8.240 nan 0.000 0.428 62 D N 0.489 120.898 120.400 0.014 0.000 2.224 62 D HA 0.013 4.651 4.640 -0.004 0.000 0.205 62 D C 2.236 178.561 176.300 0.042 0.000 0.965 62 D CA 0.865 54.878 54.000 0.022 0.000 0.852 62 D CB -0.568 40.243 40.800 0.019 0.000 0.947 62 D HN 0.489 nan 8.370 nan 0.000 0.494 63 G N 1.060 109.899 108.800 0.064 0.000 2.394 63 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.215 63 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.215 63 G C 1.535 176.530 174.900 0.158 0.000 1.165 63 G CA 0.276 45.438 45.100 0.104 0.000 0.784 63 G HN 0.253 nan 8.290 nan 0.000 0.535 64 E N 0.719 120.975 120.200 0.092 0.000 2.031 64 E HA -0.082 4.266 4.350 -0.004 0.000 0.193 64 E C 2.889 179.574 176.600 0.142 0.000 0.994 64 E CA 0.894 57.327 56.400 0.055 0.000 0.800 64 E CB -0.265 29.383 29.700 -0.086 0.000 0.752 64 E HN 0.367 nan 8.360 nan 0.000 0.447 65 A N 1.065 123.923 122.820 0.063 0.000 2.131 65 A HA -0.174 4.143 4.320 -0.004 0.000 0.220 65 A C 2.193 179.804 177.584 0.046 0.000 1.158 65 A CA 1.413 53.477 52.037 0.044 0.000 0.665 65 A CB -0.400 18.610 19.000 0.017 0.000 0.795 65 A HN 0.109 nan 8.150 nan 0.000 0.460 66 S N -1.102 114.635 115.700 0.062 0.000 2.481 66 S HA 0.356 4.824 4.470 -0.004 0.000 0.231 66 S C 1.091 175.653 174.600 -0.064 0.000 0.996 66 S CA 0.731 58.935 58.200 0.007 0.000 0.942 66 S CB -0.541 62.662 63.200 0.006 0.000 0.768 66 S HN 1.789 nan 8.310 nan 0.000 0.520 67 G N 1.149 109.906 108.800 -0.071 0.000 2.705 67 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.686 67 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.686 67 G C 0.060 174.466 174.900 -0.822 0.000 1.285 67 G CA -0.267 44.664 45.100 -0.282 0.000 0.800 67 G HN 0.162 nan 8.290 nan 0.000 0.611 68 L N 1.400 122.001 121.223 -1.036 0.000 2.012 68 L HA -0.072 4.266 4.340 -0.004 0.000 0.210 68 L C 2.652 179.214 176.870 -0.513 0.000 1.073 68 L CA 3.348 57.530 54.840 -1.096 0.000 0.748 68 L CB -1.089 40.679 42.059 -0.484 0.000 0.891 68 L HN 0.951 nan 8.230 nan 0.000 0.431 69 D N -0.657 119.559 120.400 -0.308 0.000 2.389 69 D HA -0.210 4.428 4.640 -0.004 0.000 0.221 69 D C 0.837 177.046 176.300 -0.151 0.000 0.974 69 D CA 0.734 54.631 54.000 -0.171 0.000 0.923 69 D CB -0.054 40.677 40.800 -0.115 0.000 0.892 69 D HN 0.278 nan 8.370 nan 0.000 0.518 70 K N 0.777 121.051 120.400 -0.211 0.000 2.618 70 K HA 0.065 4.383 4.320 -0.004 0.000 0.207 70 K C -0.296 176.223 176.600 -0.135 0.000 1.058 70 K CA -0.480 55.723 56.287 -0.140 0.000 1.086 70 K CB 0.302 32.729 32.500 -0.121 0.000 0.827 70 K HN -0.059 nan 8.250 nan 0.000 0.481 71 D N 1.155 121.461 120.400 -0.156 0.000 2.692 71 D HA -0.220 4.418 4.640 -0.004 0.000 0.233 71 D C -0.735 175.592 176.300 0.044 0.000 1.172 71 D CA 0.720 54.699 54.000 -0.035 0.000 0.636 71 D CB -1.449 39.386 40.800 0.059 0.000 1.028 71 D HN 0.309 nan 8.370 nan 0.000 0.419 72 Y N -2.086 118.203 120.300 -0.018 0.000 2.958 72 Y HA -0.260 4.287 4.550 -0.005 0.000 0.212 72 Y C 0.662 176.551 175.900 -0.018 0.000 1.168 72 Y CA 0.599 58.677 58.100 -0.036 0.000 0.896 72 Y CB -1.157 37.270 38.460 -0.055 0.000 1.183 72 Y HN 0.335 nan 8.280 nan 0.000 0.476 73 L N 0.568 121.823 121.223 0.053 0.000 2.464 73 L HA 0.310 4.648 4.340 -0.004 0.000 0.266 73 L C 0.063 176.921 176.870 -0.021 0.000 0.965 73 L CA -1.203 53.640 54.840 0.004 0.000 0.833 73 L CB 2.178 44.175 42.059 -0.104 0.000 1.296 73 L HN 0.144 nan 8.230 nan 0.000 0.405 74 K N 3.897 124.296 120.400 -0.002 0.000 2.484 74 K HA 0.203 4.521 4.320 -0.004 0.000 0.280 74 K C -2.392 174.190 176.600 -0.030 0.000 1.013 74 K CA -0.834 55.448 56.287 -0.008 0.000 1.029 74 K CB 0.753 33.256 32.500 0.005 0.000 0.902 74 K HN 0.164 nan 8.250 nan 0.000 0.481 75 P HA 0.063 nan 4.420 nan 0.000 0.277 75 P C -1.090 176.203 177.300 -0.012 0.000 1.240 75 P CA -0.005 63.078 63.100 -0.029 0.000 0.798 75 P CB 0.542 32.229 31.700 -0.021 0.000 0.979 76 D N 0.238 120.637 120.400 -0.003 0.000 2.723 76 D HA -0.172 4.466 4.640 -0.004 0.000 0.236 76 D C -0.620 175.688 176.300 0.013 0.000 1.138 76 D CA 0.801 54.809 54.000 0.013 0.000 0.676 76 D CB -0.930 39.877 40.800 0.013 0.000 1.069 76 D HN 0.360 nan 8.370 nan 0.000 0.430 77 D N -0.210 120.195 120.400 0.008 0.000 2.411 77 D HA 0.137 4.775 4.640 -0.004 0.000 0.225 77 D C 1.446 177.764 176.300 0.030 0.000 1.156 77 D CA 0.284 54.294 54.000 0.015 0.000 0.874 77 D CB 0.733 41.538 40.800 0.008 0.000 1.034 77 D HN 0.155 nan 8.370 nan 0.000 0.502 78 S N 3.775 119.495 115.700 0.033 0.000 2.440 78 S HA -0.184 4.284 4.470 -0.004 0.000 0.238 78 S C 1.651 176.278 174.600 0.046 0.000 1.010 78 S CA 0.591 58.815 58.200 0.039 0.000 0.972 78 S CB -0.037 63.184 63.200 0.035 0.000 0.774 78 S HN 0.490 nan 8.310 nan 0.000 0.501 79 R N 0.664 121.192 120.500 0.047 0.000 2.237 79 R HA 0.132 4.469 4.340 -0.004 0.000 0.219 79 R C -0.147 176.190 176.300 0.063 0.000 1.080 79 R CA 0.416 56.552 56.100 0.060 0.000 0.995 79 R CB -0.273 30.065 30.300 0.063 0.000 0.875 79 R HN 0.288 nan 8.270 nan 0.000 0.462 80 V N 2.269 122.212 119.914 0.049 0.000 2.387 80 V HA 0.022 4.140 4.120 -0.004 0.000 0.260 80 V C 1.467 177.573 176.094 0.019 0.000 1.054 80 V CA 0.190 62.509 62.300 0.032 0.000 0.967 80 V CB 0.724 32.575 31.823 0.046 0.000 1.036 80 V HN 0.218 nan 8.190 nan 0.000 0.481 81 I N 3.486 124.031 120.570 -0.042 0.000 2.315 81 I HA 0.076 4.244 4.170 -0.004 0.000 0.248 81 I C 1.168 177.203 176.117 -0.138 0.000 1.117 81 I CA 1.427 62.672 61.300 -0.091 0.000 1.404 81 I CB 0.015 37.903 38.000 -0.187 0.000 1.071 81 I HN 0.723 nan 8.210 nan 0.000 0.419 82 A N -0.421 122.285 122.820 -0.189 0.000 2.586 82 A HA 0.701 5.019 4.320 -0.004 0.000 0.290 82 A C -1.410 176.160 177.584 -0.023 0.000 1.086 82 A CA -0.467 51.481 52.037 -0.147 0.000 0.665 82 A CB 1.107 19.885 19.000 -0.369 0.000 1.279 82 A HN 0.489 nan 8.150 nan 0.000 0.423 83 H N -2.088 116.999 119.070 0.028 0.000 3.005 83 H HA 0.690 5.244 4.556 -0.003 0.000 0.311 83 H C -0.508 174.913 175.328 0.156 0.000 1.366 83 H CA -0.120 55.970 56.048 0.070 0.000 1.210 83 H CB 0.527 30.285 29.762 -0.007 0.000 1.894 83 H HN 1.176 nan 8.280 nan 0.000 0.520 84 T N -1.027 113.698 114.554 0.285 0.000 2.922 84 T HA 0.569 4.917 4.350 -0.004 0.000 0.281 84 T C -0.093 174.801 174.700 0.322 0.000 1.005 84 T CA -1.239 60.993 62.100 0.221 0.000 0.982 84 T CB 1.448 70.461 68.868 0.242 0.000 1.158 84 T HN 0.678 nan 8.240 nan 0.000 0.566 85 K N -0.216 120.325 120.400 0.236 0.000 2.102 85 K HA 0.513 4.831 4.320 -0.004 0.000 0.244 85 K C -0.538 176.203 176.600 0.235 0.000 1.021 85 K CA -0.882 55.539 56.287 0.223 0.000 0.913 85 K CB 0.482 33.075 32.500 0.156 0.000 1.062 85 K HN 0.427 nan 8.250 nan 0.000 0.485 86 L N 2.661 124.016 121.223 0.220 0.000 2.290 86 L HA 0.312 4.650 4.340 -0.004 0.000 0.284 86 L C -0.674 176.327 176.870 0.218 0.000 1.078 86 L CA 0.055 55.053 54.840 0.263 0.000 0.815 86 L CB 0.200 42.435 42.059 0.292 0.000 1.162 86 L HN 0.465 nan 8.230 nan 0.000 0.435 87 I N 2.284 122.999 120.570 0.242 0.000 2.530 87 I HA 0.828 4.996 4.170 -0.004 0.000 0.297 87 I C 0.548 176.771 176.117 0.177 0.000 1.011 87 I CA -0.676 60.742 61.300 0.197 0.000 1.107 87 I CB 1.594 39.723 38.000 0.214 0.000 1.285 87 I HN 0.621 nan 8.210 nan 0.000 0.436 88 G N 2.435 111.270 108.800 0.059 0.000 2.557 88 G HA2 0.345 4.303 3.960 -0.004 0.000 0.292 88 G HA3 0.345 4.303 3.960 -0.004 0.000 0.292 88 G C -0.374 174.340 174.900 -0.311 0.000 1.237 88 G CA -0.614 44.424 45.100 -0.103 0.000 0.978 88 G HN 0.766 nan 8.290 nan 0.000 0.498 89 S N -1.283 114.030 115.700 -0.645 0.000 2.560 89 S HA 0.417 4.885 4.470 -0.004 0.000 0.284 89 S C 1.548 176.030 174.600 -0.197 0.000 1.327 89 S CA 1.219 59.020 58.200 -0.664 0.000 1.055 89 S CB 0.193 63.092 63.200 -0.501 0.000 0.868 89 S HN 2.217 nan 8.310 nan 0.000 0.506 90 G N 3.368 112.134 108.800 -0.056 0.000 2.217 90 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.246 90 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.246 90 G C 0.031 174.946 174.900 0.026 0.000 0.990 90 G CA 0.428 45.526 45.100 -0.003 0.000 0.627 90 G HN 0.697 nan 8.290 nan 0.000 0.522 91 E N 0.151 120.378 120.200 0.045 0.000 2.803 91 E HA 0.733 5.081 4.350 -0.004 0.000 0.250 91 E C 0.267 176.924 176.600 0.096 0.000 1.102 91 E CA -0.363 56.075 56.400 0.064 0.000 1.017 91 E CB 0.910 30.647 29.700 0.063 0.000 1.346 91 E HN 0.549 nan 8.360 nan 0.000 0.532 92 K N 0.169 120.621 120.400 0.085 0.000 2.660 92 K HA 0.495 4.813 4.320 -0.004 0.000 0.285 92 K C -1.973 174.665 176.600 0.064 0.000 0.997 92 K CA -0.808 55.528 56.287 0.081 0.000 0.861 92 K CB 1.801 34.331 32.500 0.050 0.000 1.469 92 K HN 0.442 nan 8.250 nan 0.000 0.395 93 D N -0.346 120.087 120.400 0.055 0.000 2.653 93 D HA 0.507 5.145 4.640 -0.004 0.000 0.258 93 D C -1.699 174.602 176.300 0.001 0.000 1.252 93 D CA -0.196 53.828 54.000 0.039 0.000 0.777 93 D CB 2.602 43.449 40.800 0.078 0.000 1.339 93 D HN 0.584 nan 8.370 nan 0.000 0.422 94 S N 0.008 115.696 115.700 -0.020 0.000 2.549 94 S HA 0.731 5.199 4.470 -0.004 0.000 0.280 94 S C -1.598 172.971 174.600 -0.050 0.000 1.109 94 S CA -0.724 57.435 58.200 -0.068 0.000 0.905 94 S CB 1.917 65.060 63.200 -0.096 0.000 1.081 94 S HN 0.477 nan 8.310 nan 0.000 0.477 95 V N 2.422 122.299 119.914 -0.063 0.000 2.686 95 V HA 0.720 4.838 4.120 -0.004 0.000 0.306 95 V C -1.083 175.031 176.094 0.032 0.000 1.065 95 V CA -0.048 62.256 62.300 0.006 0.000 0.894 95 V CB 2.033 33.901 31.823 0.075 0.000 1.004 95 V HN 0.919 nan 8.190 nan 0.000 0.424 96 T N 8.118 122.693 114.554 0.036 0.000 2.797 96 T HA 0.751 5.099 4.350 -0.004 0.000 0.279 96 T C -0.813 173.965 174.700 0.130 0.000 0.991 96 T CA -0.094 61.991 62.100 -0.026 0.000 0.979 96 T CB 0.881 69.691 68.868 -0.097 0.000 0.943 96 T HN 0.711 nan 8.240 nan 0.000 0.444 97 F N -0.233 119.716 119.950 -0.002 0.000 2.629 97 F HA 0.677 5.202 4.527 -0.003 0.000 0.316 97 F C -0.479 175.340 175.800 0.033 0.000 1.081 97 F CA -1.620 56.395 58.000 0.024 0.000 0.954 97 F CB 0.793 39.827 39.000 0.057 0.000 1.337 97 F HN 0.248 nan 8.300 nan 0.000 0.474 98 D N 1.366 121.900 120.400 0.225 0.000 2.358 98 D HA 0.150 4.788 4.640 -0.004 0.000 0.258 98 D C 0.858 177.239 176.300 0.135 0.000 1.223 98 D CA 0.227 54.294 54.000 0.112 0.000 0.886 98 D CB 1.630 42.495 40.800 0.110 0.000 1.120 98 D HN 0.461 nan 8.370 nan 0.000 0.482 99 V N 3.171 123.092 119.914 0.012 0.000 2.951 99 V HA -0.136 3.981 4.120 -0.004 0.000 0.255 99 V C 2.262 178.373 176.094 0.028 0.000 1.088 99 V CA 0.982 63.289 62.300 0.013 0.000 1.109 99 V CB -0.245 31.544 31.823 -0.056 0.000 0.724 99 V HN 0.509 nan 8.190 nan 0.000 0.471 100 S N 0.129 115.846 115.700 0.029 0.000 2.419 100 S HA -0.165 4.303 4.470 -0.004 0.000 0.235 100 S C 1.821 176.451 174.600 0.050 0.000 1.019 100 S CA 0.917 59.137 58.200 0.034 0.000 0.982 100 S CB -0.270 62.947 63.200 0.029 0.000 0.789 100 S HN 0.454 nan 8.310 nan 0.000 0.490 101 K N 0.904 121.340 120.400 0.060 0.000 2.574 101 K HA 0.171 4.488 4.320 -0.004 0.000 0.193 101 K C 0.382 177.026 176.600 0.072 0.000 1.035 101 K CA 0.293 56.620 56.287 0.067 0.000 0.982 101 K CB -0.409 32.136 32.500 0.075 0.000 0.795 101 K HN 0.432 nan 8.250 nan 0.000 0.491 102 L N 1.352 122.610 121.223 0.058 0.000 2.334 102 L HA 0.316 4.654 4.340 -0.004 0.000 0.270 102 L C 0.179 177.158 176.870 0.182 0.000 1.018 102 L CA -0.978 53.922 54.840 0.100 0.000 0.811 102 L CB 1.341 43.345 42.059 -0.092 0.000 1.271 102 L HN -0.089 nan 8.230 nan 0.000 0.443 103 K N 0.683 121.269 120.400 0.310 0.000 2.274 103 K HA 0.425 4.743 4.320 -0.004 0.000 0.262 103 K C -0.828 175.882 176.600 0.185 0.000 0.961 103 K CA -0.772 55.629 56.287 0.190 0.000 0.833 103 K CB 1.535 34.119 32.500 0.140 0.000 1.102 103 K HN 0.514 nan 8.250 nan 0.000 0.436 104 E N 1.399 121.669 120.200 0.116 0.000 2.492 104 E HA 0.022 4.370 4.350 -0.004 0.000 0.266 104 E C 0.942 177.588 176.600 0.076 0.000 1.047 104 E CA 0.570 57.025 56.400 0.092 0.000 0.968 104 E CB -0.028 29.704 29.700 0.054 0.000 0.960 104 E HN 0.905 nan 8.360 nan 0.000 0.452 105 G N 1.398 110.238 108.800 0.066 0.000 2.779 105 G HA2 -0.462 3.496 3.960 -0.004 0.000 0.230 105 G HA3 -0.462 3.496 3.960 -0.004 0.000 0.230 105 G C 0.355 175.264 174.900 0.015 0.000 1.243 105 G CA 0.481 45.602 45.100 0.035 0.000 0.769 105 G HN 0.750 nan 8.290 nan 0.000 0.516 106 E N 1.331 121.526 120.200 -0.008 0.000 2.481 106 E HA 0.301 4.649 4.350 -0.004 0.000 0.263 106 E C 0.170 176.656 176.600 -0.190 0.000 0.992 106 E CA 0.256 56.558 56.400 -0.163 0.000 0.938 106 E CB 0.157 29.661 29.700 -0.327 0.000 0.933 106 E HN 0.480 nan 8.360 nan 0.000 0.453 107 Q N 2.906 122.555 119.800 -0.253 0.000 2.372 107 Q HA 0.232 4.570 4.340 -0.004 0.000 0.259 107 Q C -1.568 174.301 176.000 -0.218 0.000 0.993 107 Q CA -0.443 55.285 55.803 -0.125 0.000 0.854 107 Q CB 0.766 29.470 28.738 -0.057 0.000 1.231 107 Q HN 0.437 nan 8.270 nan 0.000 0.462 108 Y N 1.605 121.933 120.300 0.046 0.000 2.403 108 Y HA 0.461 5.009 4.550 -0.004 0.000 0.323 108 Y C 0.309 176.237 175.900 0.048 0.000 1.226 108 Y CA -0.915 57.214 58.100 0.048 0.000 1.235 108 Y CB 1.031 39.529 38.460 0.063 0.000 1.248 108 Y HN 0.347 nan 8.280 nan 0.000 0.489 109 M N 2.862 122.585 119.600 0.204 0.000 2.528 109 M HA 0.383 4.861 4.480 -0.004 0.000 0.321 109 M C -1.068 175.314 176.300 0.137 0.000 1.153 109 M CA -0.845 54.516 55.300 0.102 0.000 0.951 109 M CB 1.532 34.168 32.600 0.060 0.000 1.705 109 M HN 0.633 nan 8.290 nan 0.000 0.451 110 F N 1.485 121.450 119.950 0.025 0.000 2.546 110 F HA 0.953 5.478 4.527 -0.003 0.000 0.320 110 F C -1.221 174.492 175.800 -0.145 0.000 1.076 110 F CA -1.452 56.242 58.000 -0.510 0.000 0.928 110 F CB 1.219 39.763 39.000 -0.761 0.000 1.189 110 F HN 0.563 nan 8.300 nan 0.000 0.465 111 F N 0.235 120.093 119.950 -0.154 0.000 2.858 111 F HA 0.555 5.080 4.527 -0.003 0.000 0.319 111 F C -1.694 174.307 175.800 0.335 0.000 1.166 111 F CA -1.964 56.154 58.000 0.197 0.000 0.899 111 F CB 0.394 39.418 39.000 0.040 0.000 1.332 111 F HN 0.847 nan 8.300 nan 0.000 0.461 112 C N 1.554 121.270 119.300 0.693 0.000 2.319 112 C HA 0.631 5.089 4.460 -0.004 0.000 0.335 112 C C 1.433 176.723 174.990 0.499 0.000 1.274 112 C CA 0.650 59.981 59.018 0.522 0.000 1.806 112 C CB 0.590 28.577 27.740 0.413 0.000 2.329 112 C HN 1.048 nan 8.230 nan 0.000 0.524 113 T N 2.290 117.080 114.554 0.394 0.000 3.065 113 T HA 0.113 4.461 4.350 -0.004 0.000 0.252 113 T C 0.463 175.237 174.700 0.122 0.000 1.099 113 T CA -0.113 62.173 62.100 0.310 0.000 1.063 113 T CB -0.310 68.725 68.868 0.279 0.000 0.948 113 T HN 0.656 nan 8.240 nan 0.000 0.506 114 F N 4.422 124.335 119.950 -0.061 0.000 2.623 114 F HA 0.265 4.790 4.527 -0.002 0.000 0.386 114 F C -2.322 173.132 175.800 -0.576 0.000 1.068 114 F CA -2.528 55.206 58.000 -0.442 0.000 1.265 114 F CB 0.025 38.786 39.000 -0.397 0.000 1.026 114 F HN -0.027 nan 8.300 nan 0.000 0.568 115 P HA 0.012 nan 4.420 nan 0.000 0.260 115 P C 0.581 177.842 177.300 -0.065 0.000 1.147 115 P CA 2.094 64.902 63.100 -0.487 0.000 0.758 115 P CB 0.022 31.274 31.700 -0.746 0.000 0.744 116 G N 2.338 111.143 108.800 0.008 0.000 2.257 116 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.267 116 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.267 116 G C 1.074 176.128 174.900 0.256 0.000 0.984 116 G CA 0.600 45.774 45.100 0.125 0.000 0.626 116 G HN 0.700 nan 8.290 nan 0.000 0.540 117 H N 0.917 120.063 119.070 0.127 0.000 2.436 117 H HA 0.009 4.563 4.556 -0.003 0.000 0.294 117 H C 2.990 178.353 175.328 0.059 0.000 1.048 117 H CA 1.178 57.275 56.048 0.083 0.000 1.353 117 H CB 0.079 29.910 29.762 0.116 0.000 1.414 117 H HN 0.647 nan 8.280 nan 0.000 0.536 118 S N 1.550 117.378 115.700 0.213 0.000 2.380 118 S HA -0.297 4.171 4.470 -0.004 0.000 0.229 118 S C 2.445 177.076 174.600 0.051 0.000 1.043 118 S CA 0.938 59.218 58.200 0.134 0.000 1.038 118 S CB -0.684 62.532 63.200 0.027 0.000 0.872 118 S HN 0.490 nan 8.310 nan 0.000 0.456 119 A N 2.425 125.263 122.820 0.031 0.000 1.894 119 A HA -0.133 4.185 4.320 -0.004 0.000 0.220 119 A C 2.201 179.787 177.584 0.003 0.000 1.237 119 A CA 2.284 54.322 52.037 0.002 0.000 0.660 119 A CB -0.931 18.074 19.000 0.009 0.000 0.835 119 A HN 0.680 nan 8.150 nan 0.000 0.461 120 L N -2.265 118.964 121.223 0.011 0.000 2.766 120 L HA 0.364 4.702 4.340 -0.004 0.000 0.242 120 L C 0.729 177.607 176.870 0.014 0.000 1.136 120 L CA -0.090 54.751 54.840 0.001 0.000 0.933 120 L CB 0.123 42.168 42.059 -0.025 0.000 1.241 120 L HN 0.199 nan 8.230 nan 0.000 0.522 121 M N 2.771 122.390 119.600 0.031 0.000 2.628 121 M HA 0.358 4.836 4.480 -0.004 0.000 0.327 121 M C -0.608 175.942 176.300 0.417 0.000 1.223 121 M CA 0.123 55.450 55.300 0.045 0.000 1.221 121 M CB 0.193 32.627 32.600 -0.277 0.000 1.202 121 M HN 0.210 nan 8.290 nan 0.000 0.473 122 K N 0.079 120.687 120.400 0.346 0.000 2.615 122 K HA 0.938 5.256 4.320 -0.004 0.000 0.291 122 K C -0.888 175.492 176.600 -0.367 0.000 1.017 122 K CA -1.118 55.185 56.287 0.028 0.000 0.882 122 K CB 1.751 34.236 32.500 -0.025 0.000 1.522 122 K HN 0.373 nan 8.250 nan 0.000 0.412 123 G N -0.069 108.113 108.800 -1.031 0.000 2.430 123 G HA2 0.473 4.430 3.960 -0.004 0.000 0.300 123 G HA3 0.473 4.430 3.960 -0.004 0.000 0.300 123 G C -1.485 172.944 174.900 -0.785 0.000 1.330 123 G CA -0.309 44.234 45.100 -0.929 0.000 0.813 123 G HN 0.898 nan 8.290 nan 0.000 0.487 124 T N -1.807 112.640 114.554 -0.178 0.000 2.895 124 T HA 0.719 5.067 4.350 -0.004 0.000 0.283 124 T C -0.518 174.382 174.700 0.334 0.000 1.014 124 T CA -0.664 61.475 62.100 0.064 0.000 1.037 124 T CB 1.862 70.767 68.868 0.060 0.000 1.006 124 T HN 1.084 nan 8.240 nan 0.000 0.468 125 L N 2.482 123.909 121.223 0.341 0.000 2.377 125 L HA 0.586 4.923 4.340 -0.004 0.000 0.270 125 L C -0.980 176.066 176.870 0.292 0.000 0.991 125 L CA -0.306 54.746 54.840 0.354 0.000 0.851 125 L CB 1.417 43.742 42.059 0.444 0.000 1.218 125 L HN 0.908 nan 8.230 nan 0.000 0.420 126 T N 4.857 119.517 114.554 0.176 0.000 2.807 126 T HA 0.394 4.742 4.350 -0.004 0.000 0.279 126 T C -0.596 174.150 174.700 0.077 0.000 0.993 126 T CA -0.431 61.764 62.100 0.157 0.000 0.970 126 T CB 1.818 70.745 68.868 0.099 0.000 0.950 126 T HN 0.446 nan 8.240 nan 0.000 0.441 127 L N 3.691 124.980 121.223 0.112 0.000 2.283 127 L HA 0.513 4.850 4.340 -0.004 0.000 0.287 127 L C 0.489 177.380 176.870 0.034 0.000 1.073 127 L CA -0.520 54.343 54.840 0.038 0.000 0.822 127 L CB 0.133 42.236 42.059 0.074 0.000 1.186 127 L HN 0.470 nan 8.230 nan 0.000 0.436 128 K N 0.000 120.400 120.400 0.000 0.000 2.780 128 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 128 K CA 0.000 56.291 56.287 0.007 0.000 0.838 128 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543