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 2dyy_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKEVIFTENA PKPIGPYSQA IKAGNFLFIA GQIPIDPKTG EIVXGDIKDQ DATA SEQUENCE TRQVLENIKA ILEAAGYSLN DVIKVTVYLK DXXXFAKMNE VYAEYFGESK DATA SEQUENCE PARVAVEVSR LPKDVLIEIE AIAYKE 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 K N 3.047 123.484 120.400 0.061 0.000 2.368 2 K HA 0.367 4.687 4.320 -0.000 0.000 0.282 2 K C -0.934 175.703 176.600 0.062 0.000 1.035 2 K CA 0.175 56.498 56.287 0.061 0.000 0.973 2 K CB 0.690 33.212 32.500 0.037 0.000 0.957 2 K HN 0.822 nan 8.250 nan 0.000 0.474 3 E N 3.981 124.227 120.200 0.076 0.000 2.274 3 E HA 0.124 4.474 4.350 -0.000 0.000 0.269 3 E C -1.729 174.916 176.600 0.076 0.000 0.891 3 E CA -0.751 55.693 56.400 0.073 0.000 0.784 3 E CB 2.012 31.761 29.700 0.082 0.000 1.225 3 E HN 0.420 nan 8.360 nan 0.000 0.412 4 V N 6.312 126.265 119.914 0.065 0.000 2.530 4 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 4 V C -0.492 175.657 176.094 0.092 0.000 1.048 4 V CA -0.244 62.099 62.300 0.071 0.000 0.997 4 V CB 0.726 32.578 31.823 0.049 0.000 0.987 4 V HN 0.569 nan 8.190 nan 0.000 0.477 5 I N 7.620 128.254 120.570 0.107 0.000 2.412 5 I HA 0.501 4.671 4.170 -0.000 0.000 0.296 5 I C -0.502 175.734 176.117 0.198 0.000 0.987 5 I CA -0.324 61.047 61.300 0.117 0.000 1.180 5 I CB 1.249 39.291 38.000 0.071 0.000 1.340 5 I HN 0.690 nan 8.210 nan 0.000 0.455 6 F N 4.453 124.406 119.950 0.005 0.000 2.588 6 F HA 0.543 5.070 4.527 -0.000 0.000 0.314 6 F C -0.645 175.154 175.800 -0.001 0.000 1.134 6 F CA -0.306 57.691 58.000 -0.005 0.000 0.961 6 F CB 1.920 40.911 39.000 -0.015 0.000 1.239 6 F HN 0.426 nan 8.300 nan 0.000 0.448 7 T N 4.485 118.481 114.554 -0.929 0.000 2.933 7 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 7 T C 0.342 174.552 174.700 -0.817 0.000 1.092 7 T CA -0.420 61.280 62.100 -0.667 0.000 1.008 7 T CB 1.502 70.193 68.868 -0.296 0.000 1.102 7 T HN 0.705 nan 8.240 nan 0.000 0.469 8 E N 2.579 122.474 120.200 -0.509 0.000 2.338 8 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 8 E C 1.139 177.623 176.600 -0.192 0.000 1.007 8 E CA 0.828 57.047 56.400 -0.301 0.000 0.849 8 E CB 0.077 29.700 29.700 -0.128 0.000 0.774 8 E HN 0.680 nan 8.360 nan 0.000 0.506 9 N N 0.191 118.782 118.700 -0.183 0.000 2.521 9 N HA 0.079 4.818 4.740 -0.000 0.000 0.188 9 N C 0.224 175.675 175.510 -0.098 0.000 1.146 9 N CA -0.131 52.853 53.050 -0.110 0.000 0.893 9 N CB 0.420 38.854 38.487 -0.088 0.000 0.975 9 N HN -0.028 nan 8.380 nan 0.000 0.451 10 A N 0.977 123.716 122.820 -0.135 0.000 2.479 10 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 10 A C -2.697 174.856 177.584 -0.051 0.000 1.121 10 A CA -1.718 50.270 52.037 -0.082 0.000 0.743 10 A CB 1.017 19.967 19.000 -0.084 0.000 1.323 10 A HN -0.167 nan 8.150 nan 0.000 0.415 11 P HA 0.084 nan 4.420 nan 0.000 0.263 11 P C -0.703 176.643 177.300 0.076 0.000 1.195 11 P CA 0.328 63.453 63.100 0.042 0.000 0.762 11 P CB 0.261 31.997 31.700 0.061 0.000 0.799 12 K N 5.493 125.951 120.400 0.097 0.000 2.412 12 K HA 0.142 4.462 4.320 -0.000 0.000 0.281 12 K C -1.874 174.772 176.600 0.077 0.000 1.027 12 K CA -1.220 55.166 56.287 0.166 0.000 0.989 12 K CB -0.084 32.513 32.500 0.162 0.000 0.935 12 K HN 0.411 nan 8.250 nan 0.000 0.475 13 P HA 0.179 nan 4.420 nan 0.000 0.287 13 P C -0.800 176.317 177.300 -0.304 0.000 1.307 13 P CA -0.331 62.565 63.100 -0.341 0.000 0.777 13 P CB 0.476 31.675 31.700 -0.835 0.000 0.883 14 I N 3.621 124.129 120.570 -0.102 0.000 2.297 14 I HA 0.597 4.767 4.170 -0.000 0.000 0.291 14 I C 1.079 177.223 176.117 0.046 0.000 1.033 14 I CA 0.901 62.189 61.300 -0.020 0.000 1.253 14 I CB 0.452 38.483 38.000 0.052 0.000 1.396 14 I HN 0.741 nan 8.210 nan 0.000 0.476 15 G N 7.120 115.905 108.800 -0.025 0.000 2.353 15 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.615 15 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.615 15 G C -2.812 172.104 174.900 0.027 0.000 1.280 15 G CA -1.029 44.112 45.100 0.068 0.000 1.000 15 G HN 0.399 nan 8.290 nan 0.000 0.516 16 P HA 0.356 nan 4.420 nan 0.000 0.226 16 P C -0.943 176.463 177.300 0.177 0.000 1.783 16 P CA 0.462 63.610 63.100 0.080 0.000 0.980 16 P CB -1.052 30.686 31.700 0.063 0.000 1.967 17 Y N -2.526 117.771 120.300 -0.005 0.000 2.638 17 Y HA 0.685 5.235 4.550 -0.000 0.000 0.335 17 Y C -0.999 174.913 175.900 0.020 0.000 1.155 17 Y CA -1.333 56.771 58.100 0.007 0.000 1.046 17 Y CB 0.371 38.838 38.460 0.012 0.000 1.303 17 Y HN -0.186 nan 8.280 nan 0.000 0.460 18 S N 0.975 116.749 115.700 0.123 0.000 2.621 18 S HA 0.262 4.732 4.470 -0.000 0.000 0.302 18 S C 0.405 175.120 174.600 0.192 0.000 1.093 18 S CA -0.886 57.347 58.200 0.057 0.000 1.017 18 S CB 1.822 65.068 63.200 0.076 0.000 1.077 18 S HN 0.829 nan 8.310 nan 0.000 0.517 19 Q N 0.386 120.286 119.800 0.167 0.000 2.170 19 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 19 Q C 0.417 176.514 176.000 0.161 0.000 0.976 19 Q CA 1.039 56.955 55.803 0.188 0.000 0.858 19 Q CB 0.003 28.827 28.738 0.144 0.000 0.907 19 Q HN 0.703 nan 8.270 nan 0.000 0.433 20 A N -0.224 122.680 122.820 0.141 0.000 2.583 20 A HA 0.547 4.867 4.320 -0.000 0.000 0.292 20 A C -1.750 175.906 177.584 0.120 0.000 1.045 20 A CA -0.768 51.343 52.037 0.124 0.000 0.672 20 A CB 1.256 20.295 19.000 0.065 0.000 1.283 20 A HN 0.056 nan 8.150 nan 0.000 0.419 21 I N 1.129 121.787 120.570 0.148 0.000 2.498 21 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 21 I C -0.103 176.127 176.117 0.190 0.000 1.032 21 I CA -0.390 60.994 61.300 0.140 0.000 1.073 21 I CB 1.808 39.873 38.000 0.107 0.000 1.251 21 I HN 0.821 nan 8.210 nan 0.000 0.426 22 K N 5.373 125.863 120.400 0.150 0.000 2.281 22 K HA 0.721 5.041 4.320 -0.000 0.000 0.272 22 K C -0.878 175.846 176.600 0.207 0.000 1.048 22 K CA -0.346 56.047 56.287 0.177 0.000 0.898 22 K CB 1.122 33.705 32.500 0.137 0.000 1.128 22 K HN 0.758 nan 8.250 nan 0.000 0.460 23 A N 4.149 127.149 122.820 0.300 0.000 2.310 23 A HA 0.668 4.988 4.320 -0.000 0.000 0.304 23 A C 0.445 178.231 177.584 0.336 0.000 1.231 23 A CA 0.086 52.277 52.037 0.257 0.000 0.799 23 A CB 0.705 19.821 19.000 0.195 0.000 1.162 23 A HN 1.048 nan 8.150 nan 0.000 0.486 24 G N 2.424 111.371 108.800 0.246 0.000 2.527 24 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.268 24 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.268 24 G C 0.465 175.507 174.900 0.237 0.000 1.175 24 G CA 0.329 45.580 45.100 0.251 0.000 0.962 24 G HN 0.792 nan 8.290 nan 0.000 0.560 25 N N 0.537 119.369 118.700 0.220 0.000 2.322 25 N HA 0.244 4.984 4.740 -0.000 0.000 0.194 25 N C -0.140 175.397 175.510 0.044 0.000 1.126 25 N CA 0.408 53.451 53.050 -0.012 0.000 0.845 25 N CB 0.141 38.434 38.487 -0.324 0.000 0.976 25 N HN 0.270 nan 8.380 nan 0.000 0.475 26 F N 0.625 120.754 119.950 0.298 0.000 2.422 26 F HA 0.415 4.942 4.527 -0.000 0.000 0.333 26 F C 0.138 176.017 175.800 0.133 0.000 1.095 26 F CA -0.986 57.166 58.000 0.253 0.000 1.038 26 F CB 1.404 40.592 39.000 0.314 0.000 1.156 26 F HN -0.187 nan 8.300 nan 0.000 0.483 27 L N 3.992 125.248 121.223 0.054 0.000 2.356 27 L HA 0.585 4.925 4.340 -0.000 0.000 0.277 27 L C -1.704 175.032 176.870 -0.222 0.000 0.996 27 L CA -0.492 54.260 54.840 -0.148 0.000 0.822 27 L CB 0.777 42.413 42.059 -0.706 0.000 1.256 27 L HN 0.346 nan 8.230 nan 0.000 0.413 28 F N 6.052 126.017 119.950 0.025 0.000 2.375 28 F HA 0.520 5.047 4.527 -0.000 0.000 0.361 28 F C 0.041 175.858 175.800 0.029 0.000 1.117 28 F CA -0.426 57.599 58.000 0.042 0.000 1.037 28 F CB 1.086 40.112 39.000 0.042 0.000 1.192 28 F HN 0.242 nan 8.300 nan 0.000 0.452 29 I N 3.381 124.024 120.570 0.122 0.000 2.353 29 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 29 I C 0.489 176.684 176.117 0.129 0.000 0.992 29 I CA -0.736 60.626 61.300 0.104 0.000 1.268 29 I CB 1.265 39.296 38.000 0.053 0.000 1.387 29 I HN 0.674 nan 8.210 nan 0.000 0.478 30 A N 4.777 127.682 122.820 0.142 0.000 2.466 30 A HA 0.424 4.744 4.320 -0.000 0.000 0.238 30 A C 0.821 178.459 177.584 0.089 0.000 1.074 30 A CA -0.047 52.065 52.037 0.124 0.000 0.774 30 A CB -0.036 19.090 19.000 0.211 0.000 1.015 30 A HN 0.890 nan 8.150 nan 0.000 0.498 31 G N 1.327 110.148 108.800 0.035 0.000 2.225 31 G HA2 0.389 4.349 3.960 -0.000 0.000 0.245 31 G HA3 0.389 4.349 3.960 -0.000 0.000 0.245 31 G C -0.079 174.848 174.900 0.046 0.000 1.249 31 G CA -0.100 45.024 45.100 0.040 0.000 0.919 31 G HN 0.668 nan 8.290 nan 0.000 0.486 32 Q N 0.561 120.403 119.800 0.069 0.000 2.266 32 Q HA 0.542 4.882 4.340 -0.000 0.000 0.261 32 Q C 0.430 176.463 176.000 0.054 0.000 0.985 32 Q CA -0.532 55.310 55.803 0.065 0.000 0.873 32 Q CB 2.341 31.114 28.738 0.059 0.000 1.306 32 Q HN 0.719 nan 8.270 nan 0.000 0.447 33 I N -1.541 119.057 120.570 0.047 0.000 2.846 33 I HA 0.530 4.700 4.170 -0.000 0.000 0.307 33 I C -2.074 174.064 176.117 0.035 0.000 1.053 33 I CA -2.847 58.477 61.300 0.039 0.000 1.050 33 I CB 2.361 40.380 38.000 0.031 0.000 1.239 33 I HN 0.263 nan 8.210 nan 0.000 0.439 34 P HA 0.137 nan 4.420 nan 0.000 0.271 34 P C -0.225 177.090 177.300 0.025 0.000 1.601 34 P CA 0.566 63.681 63.100 0.026 0.000 0.856 34 P CB -0.473 31.243 31.700 0.028 0.000 1.820 35 I N 0.553 121.139 120.570 0.027 0.000 2.428 35 I HA 0.199 4.369 4.170 -0.000 0.000 0.296 35 I C 0.663 176.792 176.117 0.021 0.000 0.985 35 I CA -0.582 60.734 61.300 0.026 0.000 1.260 35 I CB 1.061 39.081 38.000 0.034 0.000 1.389 35 I HN -0.121 nan 8.210 nan 0.000 0.484 36 D N 8.198 128.609 120.400 0.019 0.000 2.428 36 D HA 0.216 4.856 4.640 -0.000 0.000 0.221 36 D C -1.462 174.846 176.300 0.013 0.000 1.123 36 D CA -2.270 51.739 54.000 0.014 0.000 0.869 36 D CB 1.207 42.016 40.800 0.015 0.000 1.032 36 D HN 0.168 nan 8.370 nan 0.000 0.506 37 P HA -0.266 nan 4.420 nan 0.000 0.217 37 P C 1.206 178.509 177.300 0.006 0.000 1.148 37 P CA 1.125 64.228 63.100 0.005 0.000 0.834 37 P CB 0.370 32.063 31.700 -0.012 0.000 0.783 38 K N -0.120 120.282 120.400 0.004 0.000 2.097 38 K HA -0.107 4.212 4.320 -0.000 0.000 0.206 38 K C 2.053 178.659 176.600 0.010 0.000 1.049 38 K CA 2.144 58.434 56.287 0.005 0.000 0.933 38 K CB -0.197 32.305 32.500 0.004 0.000 0.717 38 K HN 0.264 nan 8.250 nan 0.000 0.442 39 T N -4.504 110.057 114.554 0.012 0.000 3.015 39 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 39 T C 1.300 176.010 174.700 0.016 0.000 1.057 39 T CA 0.698 62.806 62.100 0.013 0.000 1.066 39 T CB 0.539 69.415 68.868 0.013 0.000 0.959 39 T HN 0.335 nan 8.240 nan 0.000 0.488 40 G N 1.402 110.213 108.800 0.019 0.000 2.162 40 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 40 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 40 G C -0.250 174.664 174.900 0.023 0.000 0.976 40 G CA 0.403 45.517 45.100 0.023 0.000 0.655 40 G HN 0.725 nan 8.290 nan 0.000 0.533 41 E N -0.267 119.946 120.200 0.020 0.000 2.281 41 E HA 0.647 4.997 4.350 -0.000 0.000 0.262 41 E C 0.378 176.990 176.600 0.021 0.000 0.933 41 E CA -1.371 55.041 56.400 0.020 0.000 0.809 41 E CB 1.440 31.150 29.700 0.017 0.000 1.242 41 E HN 0.049 nan 8.360 nan 0.000 0.418 42 I N 2.184 122.766 120.570 0.021 0.000 2.813 42 I HA -0.037 4.132 4.170 -0.000 0.000 0.287 42 I C 0.924 177.053 176.117 0.020 0.000 1.196 42 I CA 0.183 61.496 61.300 0.021 0.000 1.421 42 I CB 0.103 38.115 38.000 0.020 0.000 1.365 42 I HN 0.398 nan 8.210 nan 0.000 0.591 46 D N -0.429 119.986 120.400 0.026 0.000 2.233 46 D HA 0.460 5.100 4.640 -0.000 0.000 0.240 46 D C 1.493 177.813 176.300 0.033 0.000 1.074 46 D CA -0.627 53.390 54.000 0.028 0.000 0.838 46 D CB 1.469 42.286 40.800 0.028 0.000 1.124 46 D HN 0.285 nan 8.370 nan 0.000 0.475 47 I N 4.404 124.994 120.570 0.033 0.000 2.147 47 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 47 I C 2.298 178.444 176.117 0.050 0.000 1.059 47 I CA 2.776 64.099 61.300 0.038 0.000 1.320 47 I CB -0.474 37.546 38.000 0.034 0.000 1.021 47 I HN 0.608 nan 8.210 nan 0.000 0.415 48 K N -0.445 119.985 120.400 0.051 0.000 2.103 48 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 48 K C 1.746 178.389 176.600 0.073 0.000 1.048 48 K CA 2.334 58.661 56.287 0.066 0.000 0.930 48 K CB -1.497 31.038 32.500 0.058 0.000 0.716 48 K HN 0.649 nan 8.250 nan 0.000 0.444 49 D N -0.623 119.812 120.400 0.058 0.000 2.183 49 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 49 D C 2.170 178.500 176.300 0.051 0.000 0.962 49 D CA 0.563 54.597 54.000 0.057 0.000 0.849 49 D CB 0.134 40.961 40.800 0.045 0.000 0.978 49 D HN 0.538 nan 8.370 nan 0.000 0.488 50 Q N -0.207 119.620 119.800 0.045 0.000 2.119 50 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 50 Q C 1.979 178.003 176.000 0.039 0.000 0.972 50 Q CA 1.242 57.068 55.803 0.038 0.000 0.847 50 Q CB -0.028 28.732 28.738 0.036 0.000 0.903 50 Q HN 0.214 nan 8.270 nan 0.000 0.433 51 T N -0.088 114.497 114.554 0.053 0.000 2.995 51 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 51 T C 1.684 176.401 174.700 0.029 0.000 1.091 51 T CA 0.875 63.011 62.100 0.059 0.000 1.128 51 T CB 0.026 68.951 68.868 0.094 0.000 0.891 51 T HN 0.199 nan 8.240 nan 0.000 0.492 52 R N -0.191 120.341 120.500 0.054 0.000 2.093 52 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 52 R C 2.486 178.774 176.300 -0.020 0.000 1.101 52 R CA 1.300 57.438 56.100 0.063 0.000 0.979 52 R CB -0.210 30.186 30.300 0.160 0.000 0.877 52 R HN 0.268 nan 8.270 nan 0.000 0.441 53 Q N 0.239 120.042 119.800 0.005 0.000 2.079 53 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 53 Q C 1.905 177.884 176.000 -0.035 0.000 0.974 53 Q CA 1.824 57.625 55.803 -0.004 0.000 0.840 53 Q CB -0.113 28.634 28.738 0.015 0.000 0.898 53 Q HN 0.220 nan 8.270 nan 0.000 0.430 54 V N 0.288 120.184 119.914 -0.029 0.000 2.332 54 V HA -0.231 3.888 4.120 -0.000 0.000 0.248 54 V C 2.069 178.115 176.094 -0.080 0.000 1.055 54 V CA 1.328 63.614 62.300 -0.023 0.000 1.038 54 V CB -0.546 31.284 31.823 0.013 0.000 0.651 54 V HN 0.329 nan 8.190 nan 0.000 0.450 55 L N -0.443 120.664 121.223 -0.193 0.000 2.141 55 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 55 L C 2.507 179.157 176.870 -0.367 0.000 1.094 55 L CA 1.618 56.222 54.840 -0.393 0.000 0.763 55 L CB -1.175 40.327 42.059 -0.928 0.000 0.908 55 L HN 0.319 nan 8.230 nan 0.000 0.437 56 E N -0.328 119.722 120.200 -0.250 0.000 2.072 56 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 56 E C 1.953 178.513 176.600 -0.067 0.000 0.985 56 E CA 0.738 57.077 56.400 -0.101 0.000 0.801 56 E CB -0.212 29.477 29.700 -0.018 0.000 0.750 56 E HN 0.475 nan 8.360 nan 0.000 0.452 57 N N 0.950 119.617 118.700 -0.056 0.000 2.043 57 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 57 N C 2.142 177.633 175.510 -0.032 0.000 1.037 57 N CA 0.829 53.860 53.050 -0.031 0.000 0.851 57 N CB -0.479 38.003 38.487 -0.008 0.000 1.027 57 N HN 0.197 nan 8.380 nan 0.000 0.422 58 I N 1.257 121.805 120.570 -0.037 0.000 2.151 58 I HA -0.311 3.858 4.170 -0.000 0.000 0.243 58 I C 2.469 178.563 176.117 -0.039 0.000 1.080 58 I CA 1.256 62.544 61.300 -0.021 0.000 1.339 58 I CB -0.230 37.770 38.000 -0.000 0.000 1.039 58 I HN 0.204 nan 8.210 nan 0.000 0.409 59 K N 1.173 121.532 120.400 -0.068 0.000 2.057 59 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 59 K C 2.221 178.800 176.600 -0.035 0.000 1.049 59 K CA 1.528 57.781 56.287 -0.057 0.000 0.931 59 K CB -0.141 32.329 32.500 -0.051 0.000 0.714 59 K HN 0.296 nan 8.250 nan 0.000 0.440 60 A N 1.437 124.235 122.820 -0.036 0.000 1.917 60 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 60 A C 2.087 179.645 177.584 -0.043 0.000 1.182 60 A CA 1.779 53.792 52.037 -0.040 0.000 0.633 60 A CB -0.653 18.317 19.000 -0.050 0.000 0.819 60 A HN 0.377 nan 8.150 nan 0.000 0.448 61 I N -0.557 119.988 120.570 -0.040 0.000 2.179 61 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 61 I C 2.430 178.530 176.117 -0.029 0.000 1.088 61 I CA 1.094 62.372 61.300 -0.036 0.000 1.357 61 I CB -0.443 37.546 38.000 -0.019 0.000 1.051 61 I HN 0.294 nan 8.210 nan 0.000 0.409 62 L N 0.475 121.683 121.223 -0.024 0.000 1.990 62 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 62 L C 2.576 179.483 176.870 0.061 0.000 1.072 62 L CA 1.709 56.549 54.840 -0.000 0.000 0.755 62 L CB -0.639 41.431 42.059 0.018 0.000 0.889 62 L HN 0.280 nan 8.230 nan 0.000 0.432 63 E N -0.224 119.995 120.200 0.032 0.000 2.150 63 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 63 E C 2.164 178.782 176.600 0.030 0.000 0.985 63 E CA 0.960 57.380 56.400 0.033 0.000 0.814 63 E CB -0.128 29.575 29.700 0.005 0.000 0.752 63 E HN 0.508 nan 8.360 nan 0.000 0.466 64 A N 0.851 123.676 122.820 0.009 0.000 2.172 64 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 64 A C 2.118 179.724 177.584 0.037 0.000 1.154 64 A CA 1.334 53.372 52.037 0.002 0.000 0.701 64 A CB -0.119 18.858 19.000 -0.038 0.000 0.789 64 A HN 0.260 nan 8.150 nan 0.000 0.465 65 A N -2.320 120.544 122.820 0.072 0.000 2.140 65 A HA 0.468 4.788 4.320 -0.000 0.000 0.209 65 A C 1.553 179.285 177.584 0.247 0.000 1.181 65 A CA 1.109 53.225 52.037 0.132 0.000 0.824 65 A CB -0.145 18.887 19.000 0.054 0.000 0.879 65 A HN 1.758 nan 8.150 nan 0.000 0.480 66 G N -1.879 107.054 108.800 0.221 0.000 2.151 66 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.156 66 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.156 66 G C -0.221 174.734 174.900 0.092 0.000 1.017 66 G CA 0.009 45.185 45.100 0.127 0.000 0.686 66 G HN 0.418 nan 8.290 nan 0.000 0.503 67 Y N 0.219 120.497 120.300 -0.037 0.000 2.675 67 Y HA 0.752 5.302 4.550 -0.000 0.000 0.328 67 Y C 0.838 176.709 175.900 -0.049 0.000 1.092 67 Y CA -0.310 57.763 58.100 -0.046 0.000 1.190 67 Y CB 2.223 40.661 38.460 -0.037 0.000 1.350 67 Y HN 0.494 nan 8.280 nan 0.000 0.525 68 S N -0.842 114.924 115.700 0.110 0.000 2.618 68 S HA 0.381 4.850 4.470 -0.000 0.000 0.277 68 S C -0.018 174.578 174.600 -0.007 0.000 1.138 68 S CA -0.941 57.271 58.200 0.020 0.000 0.844 68 S CB 1.037 64.222 63.200 -0.024 0.000 1.127 68 S HN 0.672 nan 8.310 nan 0.000 0.474 69 L N 0.809 121.978 121.223 -0.090 0.000 2.263 69 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 69 L C 1.704 178.487 176.870 -0.144 0.000 1.111 69 L CA 1.362 56.069 54.840 -0.221 0.000 0.773 69 L CB -1.013 40.846 42.059 -0.333 0.000 0.906 69 L HN 0.666 nan 8.230 nan 0.000 0.439 70 N N -0.351 118.314 118.700 -0.058 0.000 2.396 70 N HA -0.134 4.606 4.740 -0.000 0.000 0.180 70 N C 1.211 176.751 175.510 0.049 0.000 1.028 70 N CA 0.867 53.915 53.050 -0.004 0.000 0.893 70 N CB -0.064 38.415 38.487 -0.012 0.000 0.967 70 N HN 0.282 nan 8.380 nan 0.000 0.440 71 D N -0.104 120.334 120.400 0.063 0.000 2.289 71 D HA 0.010 4.650 4.640 -0.000 0.000 0.207 71 D C 0.002 176.406 176.300 0.174 0.000 0.966 71 D CA 0.212 54.285 54.000 0.122 0.000 0.868 71 D CB -0.030 40.871 40.800 0.169 0.000 0.943 71 D HN -0.028 nan 8.370 nan 0.000 0.514 72 V N 3.145 123.164 119.914 0.175 0.000 2.509 72 V HA -0.073 4.047 4.120 -0.000 0.000 0.297 72 V C 1.789 178.018 176.094 0.225 0.000 1.014 72 V CA 0.393 62.833 62.300 0.234 0.000 1.127 72 V CB 0.260 32.335 31.823 0.420 0.000 0.925 72 V HN 0.168 nan 8.190 nan 0.000 0.480 73 I N 1.402 122.074 120.570 0.169 0.000 4.032 73 I HA 0.438 4.608 4.170 -0.000 0.000 0.313 73 I C 0.748 176.919 176.117 0.090 0.000 1.272 73 I CA 0.340 61.717 61.300 0.128 0.000 1.307 73 I CB 0.404 38.473 38.000 0.116 0.000 1.155 73 I HN 0.512 nan 8.210 nan 0.000 0.431 74 K N 1.603 122.049 120.400 0.076 0.000 2.513 74 K HA 0.651 4.970 4.320 -0.000 0.000 0.251 74 K C -1.894 174.718 176.600 0.020 0.000 0.939 74 K CA -0.525 55.781 56.287 0.030 0.000 0.793 74 K CB 3.423 35.936 32.500 0.022 0.000 1.241 74 K HN -0.003 nan 8.250 nan 0.000 0.431 75 V N 2.295 122.192 119.914 -0.029 0.000 2.656 75 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 75 V C -0.860 175.174 176.094 -0.100 0.000 1.051 75 V CA -0.634 61.639 62.300 -0.044 0.000 0.893 75 V CB 2.308 34.078 31.823 -0.088 0.000 0.999 75 V HN 0.861 nan 8.190 nan 0.000 0.426 76 T N 3.717 118.212 114.554 -0.098 0.000 2.815 76 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 76 T C -0.555 173.962 174.700 -0.305 0.000 1.000 76 T CA -0.342 61.617 62.100 -0.234 0.000 0.958 76 T CB 1.351 70.091 68.868 -0.213 0.000 0.944 76 T HN 0.328 nan 8.240 nan 0.000 0.442 77 V N 4.745 124.442 119.914 -0.362 0.000 2.350 77 V HA 0.390 4.510 4.120 -0.000 0.000 0.276 77 V C -0.970 174.919 176.094 -0.342 0.000 1.028 77 V CA -0.872 61.277 62.300 -0.252 0.000 0.860 77 V CB 0.255 31.968 31.823 -0.183 0.000 0.990 77 V HN 0.791 nan 8.190 nan 0.000 0.453 78 Y N 5.350 125.637 120.300 -0.021 0.000 2.335 78 Y HA 0.652 5.201 4.550 -0.000 0.000 0.339 78 Y C 0.158 176.049 175.900 -0.015 0.000 0.987 78 Y CA -0.498 57.590 58.100 -0.020 0.000 1.140 78 Y CB 1.198 39.649 38.460 -0.016 0.000 1.173 78 Y HN 0.427 nan 8.280 nan 0.000 0.486 79 L N 2.720 124.004 121.223 0.102 0.000 2.303 79 L HA 0.724 5.064 4.340 -0.000 0.000 0.266 79 L C 0.414 177.319 176.870 0.058 0.000 1.011 79 L CA -1.154 53.722 54.840 0.060 0.000 0.818 79 L CB 1.627 43.697 42.059 0.018 0.000 1.326 79 L HN 0.592 nan 8.230 nan 0.000 0.435 80 K N 1.032 121.457 120.400 0.040 0.000 3.109 80 K HA 0.404 4.723 4.320 -0.000 0.000 0.214 80 K C -0.314 176.298 176.600 0.020 0.000 1.196 80 K CA -0.445 55.860 56.287 0.030 0.000 1.115 80 K CB -0.682 31.833 32.500 0.025 0.000 1.103 80 K HN 0.791 nan 8.250 nan 0.000 0.467 86 A N 0.075 122.889 122.820 -0.010 0.000 2.261 86 A HA 0.503 4.823 4.320 -0.000 0.000 0.208 86 A C 1.081 178.649 177.584 -0.026 0.000 1.223 86 A CA 1.378 53.400 52.037 -0.024 0.000 0.833 86 A CB -1.573 17.410 19.000 -0.028 0.000 0.830 86 A HN 2.225 nan 8.150 nan 0.000 0.483 87 K N 0.098 120.492 120.400 -0.010 0.000 3.095 87 K HA 0.446 4.766 4.320 -0.000 0.000 0.220 87 K C 0.558 177.165 176.600 0.012 0.000 1.216 87 K CA 0.240 56.525 56.287 -0.003 0.000 1.167 87 K CB -1.052 31.451 32.500 0.006 0.000 1.199 87 K HN 0.618 nan 8.250 nan 0.000 0.458 88 M N -0.897 118.706 119.600 0.004 0.000 2.691 88 M HA 0.216 4.696 4.480 -0.000 0.000 0.227 88 M C 0.067 176.412 176.300 0.074 0.000 1.120 88 M CA -0.132 55.190 55.300 0.037 0.000 1.034 88 M CB -0.883 31.730 32.600 0.022 0.000 1.675 88 M HN 0.226 nan 8.290 nan 0.000 0.514 89 N N 1.375 120.103 118.700 0.048 0.000 2.443 89 N HA 0.104 4.843 4.740 -0.000 0.000 0.294 89 N C 0.746 176.333 175.510 0.129 0.000 1.289 89 N CA 0.109 53.213 53.050 0.090 0.000 0.966 89 N CB 0.244 38.744 38.487 0.022 0.000 1.122 89 N HN 0.390 nan 8.380 nan 0.000 0.569 90 E N -0.916 119.364 120.200 0.133 0.000 4.458 90 E HA -0.251 4.099 4.350 -0.000 0.000 0.172 90 E C 1.206 177.892 176.600 0.143 0.000 1.192 90 E CA 1.777 58.243 56.400 0.111 0.000 2.456 90 E CB -1.330 28.416 29.700 0.077 0.000 1.755 90 E HN 0.277 nan 8.360 nan 0.000 0.473 91 V N 0.969 120.989 119.914 0.176 0.000 2.379 91 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 91 V C 2.231 178.527 176.094 0.337 0.000 1.044 91 V CA 2.351 64.781 62.300 0.217 0.000 1.036 91 V CB -0.837 31.122 31.823 0.227 0.000 0.664 91 V HN 0.418 nan 8.190 nan 0.000 0.453 92 Y N 1.365 121.800 120.300 0.224 0.000 2.207 92 Y HA -0.277 4.273 4.550 -0.000 0.000 0.287 92 Y C 2.424 178.513 175.900 0.315 0.000 1.156 92 Y CA 1.617 59.883 58.100 0.276 0.000 1.182 92 Y CB -0.396 38.130 38.460 0.109 0.000 0.979 92 Y HN 0.175 nan 8.280 nan 0.000 0.521 93 A N 0.823 123.864 122.820 0.368 0.000 1.865 93 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 93 A C 2.017 179.692 177.584 0.151 0.000 1.191 93 A CA 2.069 54.258 52.037 0.255 0.000 0.623 93 A CB -1.003 18.096 19.000 0.165 0.000 0.826 93 A HN 0.723 nan 8.150 nan 0.000 0.444 94 E N -2.294 117.948 120.200 0.070 0.000 2.409 94 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 94 E C 1.359 177.849 176.600 -0.183 0.000 1.024 94 E CA 1.216 57.571 56.400 -0.075 0.000 0.861 94 E CB -0.349 29.257 29.700 -0.157 0.000 0.788 94 E HN 0.742 nan 8.360 nan 0.000 0.521 95 Y N -0.561 119.716 120.300 -0.037 0.000 2.441 95 Y HA 0.210 4.760 4.550 -0.000 0.000 0.288 95 Y C 0.528 176.232 175.900 -0.327 0.000 1.118 95 Y CA 0.056 58.050 58.100 -0.176 0.000 1.215 95 Y CB 0.573 38.918 38.460 -0.192 0.000 1.118 95 Y HN -0.041 nan 8.280 nan 0.000 0.547 96 F N 0.593 120.519 119.950 -0.040 0.000 2.578 96 F HA 0.478 5.004 4.527 -0.000 0.000 0.314 96 F C 0.761 176.586 175.800 0.041 0.000 1.225 96 F CA -0.937 57.054 58.000 -0.016 0.000 1.215 96 F CB 0.149 39.144 39.000 -0.008 0.000 1.448 96 F HN -0.173 nan 8.300 nan 0.000 0.548 97 G N -0.093 108.756 108.800 0.082 0.000 2.343 97 G HA2 0.458 4.418 3.960 -0.000 0.000 0.319 97 G HA3 0.458 4.418 3.960 -0.000 0.000 0.319 97 G C 0.315 175.239 174.900 0.040 0.000 1.126 97 G CA -0.223 44.917 45.100 0.067 0.000 0.889 97 G HN 0.547 nan 8.290 nan 0.000 0.457 98 E N 0.513 120.746 120.200 0.055 0.000 4.157 98 E HA -0.248 4.102 4.350 -0.000 0.000 0.351 98 E C 0.784 177.420 176.600 0.059 0.000 0.691 98 E CA 1.155 57.579 56.400 0.040 0.000 1.380 98 E CB -1.174 28.534 29.700 0.012 0.000 1.727 98 E HN 0.559 nan 8.360 nan 0.000 0.402 99 S N -0.890 114.872 115.700 0.103 0.000 3.730 99 S HA 0.366 4.835 4.470 -0.000 0.000 0.218 99 S C 0.247 174.950 174.600 0.172 0.000 1.053 99 S CA 1.864 60.150 58.200 0.142 0.000 0.878 99 S CB 0.599 63.913 63.200 0.190 0.000 1.064 99 S HN 1.040 nan 8.310 nan 0.000 0.583 100 K N 2.204 122.753 120.400 0.249 0.000 3.974 100 K HA -0.076 4.243 4.320 -0.000 0.000 0.280 100 K C -2.043 174.644 176.600 0.145 0.000 0.949 100 K CA 1.033 57.440 56.287 0.201 0.000 0.817 100 K CB -3.143 29.433 32.500 0.127 0.000 1.535 100 K HN 0.669 nan 8.250 nan 0.000 0.444 101 P HA 0.576 nan 4.420 nan 0.000 0.275 101 P C 0.292 177.602 177.300 0.016 0.000 1.266 101 P CA 0.056 63.217 63.100 0.101 0.000 0.793 101 P CB 0.897 32.684 31.700 0.145 0.000 1.074 102 A N 1.113 123.937 122.820 0.006 0.000 2.425 102 A HA 0.352 4.672 4.320 -0.000 0.000 0.249 102 A C 0.471 178.012 177.584 -0.070 0.000 1.084 102 A CA -0.080 51.940 52.037 -0.028 0.000 0.781 102 A CB -0.144 18.848 19.000 -0.013 0.000 1.019 102 A HN 0.619 nan 8.150 nan 0.000 0.490 103 R N 1.245 121.682 120.500 -0.104 0.000 2.795 103 R HA 0.674 5.014 4.340 -0.000 0.000 0.275 103 R C -2.069 174.144 176.300 -0.145 0.000 0.981 103 R CA -0.476 55.530 56.100 -0.156 0.000 0.917 103 R CB 2.084 32.238 30.300 -0.244 0.000 1.202 103 R HN 0.522 nan 8.270 nan 0.000 0.469 104 V N 2.055 121.867 119.914 -0.171 0.000 2.638 104 V HA 0.762 4.882 4.120 -0.000 0.000 0.306 104 V C -0.880 175.076 176.094 -0.229 0.000 1.052 104 V CA -0.632 61.566 62.300 -0.171 0.000 0.885 104 V CB 1.691 33.419 31.823 -0.157 0.000 0.999 104 V HN 0.937 nan 8.190 nan 0.000 0.424 105 A N 4.277 126.977 122.820 -0.200 0.000 2.414 105 A HA 1.019 5.338 4.320 -0.000 0.000 0.306 105 A C -0.896 176.590 177.584 -0.163 0.000 1.054 105 A CA -0.509 51.402 52.037 -0.210 0.000 0.724 105 A CB 2.174 21.069 19.000 -0.175 0.000 1.267 105 A HN 1.730 nan 8.150 nan 0.000 0.418 106 V N -1.230 118.591 119.914 -0.155 0.000 3.178 106 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 106 V C -1.121 174.965 176.094 -0.013 0.000 1.262 106 V CA -0.894 61.364 62.300 -0.070 0.000 1.030 106 V CB 1.782 33.581 31.823 -0.041 0.000 1.074 106 V HN 0.863 nan 8.190 nan 0.000 0.438 107 E N 1.534 121.742 120.200 0.012 0.000 2.145 107 E HA 0.637 4.987 4.350 -0.000 0.000 0.262 107 E C -0.371 176.256 176.600 0.046 0.000 0.883 107 E CA -0.682 55.736 56.400 0.029 0.000 0.748 107 E CB 2.183 31.889 29.700 0.009 0.000 1.140 107 E HN 0.894 nan 8.360 nan 0.000 0.417 108 V N 0.354 120.309 119.914 0.068 0.000 3.234 108 V HA 0.382 4.502 4.120 -0.000 0.000 0.317 108 V C 1.136 177.247 176.094 0.028 0.000 1.081 108 V CA -0.545 61.788 62.300 0.055 0.000 1.037 108 V CB 1.513 33.377 31.823 0.070 0.000 1.148 108 V HN 0.590 nan 8.190 nan 0.000 0.453 109 S N 0.168 115.877 115.700 0.015 0.000 2.406 109 S HA -0.016 4.454 4.470 -0.000 0.000 0.211 109 S C 0.901 175.503 174.600 0.003 0.000 1.045 109 S CA 1.551 59.755 58.200 0.006 0.000 1.058 109 S CB -0.298 62.902 63.200 -0.001 0.000 1.044 109 S HN 0.845 nan 8.310 nan 0.000 0.413 110 R N 0.014 120.511 120.500 -0.005 0.000 2.750 110 R HA 0.637 4.977 4.340 -0.000 0.000 0.281 110 R C -1.621 174.668 176.300 -0.019 0.000 0.972 110 R CA -0.495 55.600 56.100 -0.008 0.000 0.912 110 R CB 0.803 31.097 30.300 -0.010 0.000 1.187 110 R HN 0.247 nan 8.270 nan 0.000 0.464 111 L N 3.340 124.555 121.223 -0.014 0.000 2.322 111 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 111 L C -2.106 174.749 176.870 -0.026 0.000 1.012 111 L CA -2.708 52.117 54.840 -0.026 0.000 0.815 111 L CB 2.142 44.197 42.059 -0.007 0.000 1.295 111 L HN 0.558 nan 8.230 nan 0.000 0.438 112 P HA 0.037 nan 4.420 nan 0.000 0.261 112 P C -0.065 177.230 177.300 -0.007 0.000 1.183 112 P CA 0.489 63.573 63.100 -0.027 0.000 0.761 112 P CB 0.305 31.982 31.700 -0.039 0.000 0.785 113 K N 2.210 122.609 120.400 -0.002 0.000 3.069 113 K HA -0.304 4.016 4.320 -0.000 0.000 0.267 113 K C 0.609 177.213 176.600 0.007 0.000 1.082 113 K CA 1.903 58.194 56.287 0.006 0.000 0.782 113 K CB -2.930 29.578 32.500 0.013 0.000 1.230 113 K HN 0.738 nan 8.250 nan 0.000 0.488 114 D N -2.933 117.469 120.400 0.003 0.000 4.600 114 D HA -0.205 4.435 4.640 -0.000 0.000 0.165 114 D C 0.389 176.694 176.300 0.008 0.000 0.731 114 D CA 3.308 57.311 54.000 0.005 0.000 1.594 114 D CB -1.339 39.465 40.800 0.008 0.000 0.978 114 D HN 1.999 nan 8.370 nan 0.000 0.494 115 V N -1.261 118.661 119.914 0.013 0.000 3.718 115 V HA -0.231 3.888 4.120 -0.000 0.000 0.530 115 V C 1.007 177.114 176.094 0.022 0.000 0.682 115 V CA 1.197 63.508 62.300 0.018 0.000 2.090 115 V CB -0.467 31.366 31.823 0.018 0.000 2.494 115 V HN 0.464 nan 8.190 nan 0.000 0.517 116 L N 3.174 124.413 121.223 0.027 0.000 2.693 116 L HA 0.603 4.943 4.340 -0.000 0.000 0.235 116 L C 0.313 177.207 176.870 0.040 0.000 1.127 116 L CA 1.258 56.116 54.840 0.030 0.000 0.914 116 L CB 0.339 42.415 42.059 0.028 0.000 1.193 116 L HN 0.617 nan 8.230 nan 0.000 0.502 117 I N -0.792 119.807 120.570 0.048 0.000 2.785 117 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 117 I C -1.799 174.365 176.117 0.078 0.000 1.446 117 I CA -0.392 60.947 61.300 0.066 0.000 1.028 117 I CB 2.297 40.332 38.000 0.059 0.000 1.349 117 I HN 0.023 nan 8.210 nan 0.000 0.438 118 E N 7.651 127.926 120.200 0.125 0.000 2.263 118 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 118 E C -1.942 174.795 176.600 0.228 0.000 0.884 118 E CA -0.623 55.861 56.400 0.141 0.000 0.766 118 E CB 2.042 31.795 29.700 0.089 0.000 1.196 118 E HN 0.583 nan 8.360 nan 0.000 0.416 119 I N 3.892 124.561 120.570 0.165 0.000 2.498 119 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 119 I C -0.468 175.741 176.117 0.152 0.000 1.032 119 I CA -0.757 60.635 61.300 0.153 0.000 1.073 119 I CB 1.975 40.041 38.000 0.110 0.000 1.251 119 I HN 0.585 nan 8.210 nan 0.000 0.426 120 E N 6.384 126.683 120.200 0.165 0.000 2.227 120 E HA 0.882 5.231 4.350 -0.000 0.000 0.268 120 E C -1.510 175.150 176.600 0.100 0.000 0.907 120 E CA -0.805 55.683 56.400 0.146 0.000 0.786 120 E CB 2.554 32.375 29.700 0.202 0.000 1.191 120 E HN 0.647 nan 8.360 nan 0.000 0.411 121 A N 3.210 126.084 122.820 0.090 0.000 2.587 121 A HA 0.658 4.977 4.320 -0.000 0.000 0.293 121 A C -1.262 176.333 177.584 0.019 0.000 1.087 121 A CA -0.874 51.205 52.037 0.070 0.000 0.692 121 A CB 1.202 20.271 19.000 0.116 0.000 1.291 121 A HN 0.631 nan 8.150 nan 0.000 0.407 122 I N 0.704 121.266 120.570 -0.015 0.000 2.509 122 I HA 0.678 4.848 4.170 -0.000 0.000 0.293 122 I C 0.280 176.387 176.117 -0.016 0.000 1.020 122 I CA -0.558 60.659 61.300 -0.139 0.000 1.088 122 I CB 2.126 39.999 38.000 -0.212 0.000 1.267 122 I HN 0.839 nan 8.210 nan 0.000 0.430 123 A N 5.090 127.892 122.820 -0.030 0.000 2.423 123 A HA 0.804 5.123 4.320 -0.000 0.000 0.304 123 A C -1.972 175.744 177.584 0.220 0.000 1.104 123 A CA -0.449 51.653 52.037 0.109 0.000 0.757 123 A CB 1.771 20.825 19.000 0.089 0.000 1.313 123 A HN 0.637 nan 8.150 nan 0.000 0.423 124 Y N 0.510 120.863 120.300 0.088 0.000 2.477 124 Y HA 0.687 5.237 4.550 -0.000 0.000 0.347 124 Y C -0.599 175.267 175.900 -0.057 0.000 0.981 124 Y CA -0.721 57.323 58.100 -0.094 0.000 1.033 124 Y CB 1.916 40.168 38.460 -0.346 0.000 1.245 124 Y HN 0.717 nan 8.280 nan 0.000 0.455 125 K N 4.802 124.680 120.400 -0.870 0.000 2.619 125 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 125 K C -1.249 174.823 176.600 -0.880 0.000 0.987 125 K CA -0.449 55.357 56.287 -0.801 0.000 0.844 125 K CB 1.417 33.373 32.500 -0.906 0.000 1.237 125 K HN 0.879 nan 8.250 nan 0.000 0.447 126 E N 0.000 119.793 120.200 -0.679 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.149 56.400 -0.418 0.000 0.976 126 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440