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 1y23_1_B DATA FIRST_RESID 5 DATA SEQUENCE ENCIFCKIIA GDIPSAKVYE DEHVLAFLDI SQVTKGHTLV IPKTHIENVY DATA SEQUENCE EFTDELAKQY FHAVPKIARA IRDEFEPIGL NTLNNNGEKA GQSVFHYHMH DATA SEQUENCE IIPRYGKGDG FGAVWKTHAD DYKPEDLQNI SSSIAKRLAS S 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.568 176.600 -0.053 0.000 1.382 5 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 5 E CB 0.000 29.640 29.700 -0.101 0.000 0.812 6 N N 1.781 120.461 118.700 -0.033 0.000 2.466 6 N HA 0.090 4.830 4.740 0.000 0.000 0.251 6 N C -0.685 174.806 175.510 -0.032 0.000 1.164 6 N CA 0.018 53.052 53.050 -0.027 0.000 0.888 6 N CB 0.288 38.765 38.487 -0.017 0.000 1.177 6 N HN 0.331 nan 8.380 nan 0.000 0.498 7 C N 0.729 120.010 119.300 -0.031 0.000 2.265 7 C HA 0.361 4.821 4.460 0.000 0.000 0.332 7 C C 2.085 177.074 174.990 -0.002 0.000 1.248 7 C CA -0.868 58.150 59.018 -0.001 0.000 1.727 7 C CB -1.191 26.587 27.740 0.062 0.000 2.348 7 C HN 0.549 nan 8.230 nan 0.000 0.519 8 I N 4.513 125.031 120.570 -0.086 0.000 2.454 8 I HA -0.064 4.106 4.170 0.000 0.000 0.254 8 I C 1.199 177.384 176.117 0.112 0.000 1.156 8 I CA 1.703 62.970 61.300 -0.055 0.000 1.433 8 I CB -0.080 37.834 38.000 -0.143 0.000 1.082 8 I HN 0.713 nan 8.210 nan 0.000 0.432 9 F N -0.018 119.943 119.950 0.018 0.000 2.293 9 F HA -0.106 4.421 4.527 0.000 0.000 0.297 9 F C 2.618 178.444 175.800 0.042 0.000 1.089 9 F CA 0.428 58.419 58.000 -0.016 0.000 1.377 9 F CB -1.614 37.293 39.000 -0.155 0.000 1.051 9 F HN 0.196 nan 8.300 nan 0.000 0.511 10 C N 0.331 119.835 119.300 0.340 0.000 2.435 10 C HA -0.119 4.341 4.460 0.000 0.000 0.279 10 C C 2.603 177.661 174.990 0.114 0.000 1.321 10 C CA 0.738 59.902 59.018 0.244 0.000 1.752 10 C CB -0.874 26.952 27.740 0.144 0.000 1.959 10 C HN 0.379 nan 8.230 nan 0.000 0.500 11 K N 0.485 120.930 120.400 0.074 0.000 2.217 11 K HA 0.050 4.370 4.320 0.000 0.000 0.202 11 K C 1.600 178.192 176.600 -0.012 0.000 1.051 11 K CA 1.005 57.304 56.287 0.020 0.000 0.952 11 K CB -0.102 32.399 32.500 0.001 0.000 0.736 11 K HN 0.522 nan 8.250 nan 0.000 0.453 12 I N 0.882 121.435 120.570 -0.028 0.000 2.500 12 I HA -0.184 3.986 4.170 0.000 0.000 0.252 12 I C 2.094 178.148 176.117 -0.105 0.000 1.142 12 I CA 0.949 62.157 61.300 -0.153 0.000 1.451 12 I CB -0.096 37.668 38.000 -0.393 0.000 1.093 12 I HN 0.072 nan 8.210 nan 0.000 0.430 13 I N 0.929 121.496 120.570 -0.005 0.000 2.353 13 I HA -0.194 3.976 4.170 0.000 0.000 0.248 13 I C 2.486 178.620 176.117 0.029 0.000 1.119 13 I CA 1.101 62.428 61.300 0.045 0.000 1.417 13 I CB -0.334 37.743 38.000 0.128 0.000 1.078 13 I HN 0.128 nan 8.210 nan 0.000 0.421 14 A N 0.285 123.120 122.820 0.026 0.000 2.238 14 A HA 0.265 4.585 4.320 0.000 0.000 0.208 14 A C 1.961 179.541 177.584 -0.006 0.000 1.177 14 A CA 0.820 52.866 52.037 0.015 0.000 0.804 14 A CB -0.709 18.302 19.000 0.018 0.000 0.823 14 A HN 0.576 nan 8.150 nan 0.000 0.482 15 G N -0.251 108.534 108.800 -0.024 0.000 2.212 15 G HA2 -0.338 3.622 3.960 0.000 0.000 0.266 15 G HA3 -0.338 3.622 3.960 0.000 0.000 0.266 15 G C 0.641 175.520 174.900 -0.036 0.000 0.978 15 G CA 0.689 45.768 45.100 -0.036 0.000 0.632 15 G HN 0.482 nan 8.290 nan 0.000 0.537 16 D N 0.101 120.484 120.400 -0.028 0.000 2.265 16 D HA -0.004 4.636 4.640 0.000 0.000 0.208 16 D C 1.316 177.594 176.300 -0.036 0.000 0.977 16 D CA 1.056 55.040 54.000 -0.026 0.000 0.871 16 D CB 0.306 41.094 40.800 -0.018 0.000 0.925 16 D HN 0.546 nan 8.370 nan 0.000 0.485 17 I N 1.950 122.488 120.570 -0.053 0.000 2.498 17 I HA 0.196 4.366 4.170 0.000 0.000 0.290 17 I C -2.246 173.815 176.117 -0.094 0.000 1.032 17 I CA -2.207 59.053 61.300 -0.066 0.000 1.073 17 I CB 2.712 40.669 38.000 -0.071 0.000 1.251 17 I HN -0.292 nan 8.210 nan 0.000 0.426 18 P HA 0.154 nan 4.420 nan 0.000 0.272 18 P C -0.846 176.378 177.300 -0.127 0.000 1.223 18 P CA -0.057 62.993 63.100 -0.083 0.000 0.784 18 P CB 1.134 32.804 31.700 -0.051 0.000 0.923 19 S N -0.528 115.095 115.700 -0.129 0.000 2.570 19 S HA 0.665 5.135 4.470 0.000 0.000 0.270 19 S C -0.944 173.625 174.600 -0.052 0.000 1.149 19 S CA -0.992 57.110 58.200 -0.163 0.000 0.837 19 S CB 1.312 64.268 63.200 -0.406 0.000 1.124 19 S HN 0.551 nan 8.310 nan 0.000 0.465 20 A N 1.909 124.738 122.820 0.016 0.000 2.621 20 A HA 0.500 4.820 4.320 0.000 0.000 0.329 20 A C 0.155 177.810 177.584 0.117 0.000 1.458 20 A CA -0.668 51.406 52.037 0.062 0.000 1.052 20 A CB -0.439 18.606 19.000 0.074 0.000 1.142 20 A HN 0.654 nan 8.150 nan 0.000 0.523 21 K N 0.949 121.404 120.400 0.092 0.000 2.326 21 K HA 0.284 4.604 4.320 0.000 0.000 0.275 21 K C 0.950 177.609 176.600 0.099 0.000 1.018 21 K CA 0.120 56.479 56.287 0.119 0.000 0.962 21 K CB 1.342 33.883 32.500 0.069 0.000 0.953 21 K HN 0.562 nan 8.250 nan 0.000 0.475 22 V N -0.497 119.485 119.914 0.113 0.000 3.539 22 V HA 0.268 4.389 4.120 0.000 0.000 0.262 22 V C -0.389 175.797 176.094 0.154 0.000 1.381 22 V CA -0.002 62.360 62.300 0.103 0.000 1.060 22 V CB -0.257 31.619 31.823 0.087 0.000 0.842 22 V HN 0.766 nan 8.190 nan 0.000 0.445 23 Y N 0.544 120.841 120.300 -0.004 0.000 2.558 23 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 23 Y C -1.194 174.707 175.900 0.002 0.000 1.125 23 Y CA -0.592 57.497 58.100 -0.018 0.000 1.039 23 Y CB 1.835 40.261 38.460 -0.057 0.000 1.331 23 Y HN 0.347 nan 8.280 nan 0.000 0.456 24 E N 4.033 123.756 120.200 -0.796 0.000 2.381 24 E HA 0.379 4.729 4.350 0.000 0.000 0.286 24 E C -2.152 174.098 176.600 -0.584 0.000 0.960 24 E CA -0.528 55.583 56.400 -0.483 0.000 0.793 24 E CB 1.720 31.312 29.700 -0.180 0.000 1.225 24 E HN 0.754 nan 8.360 nan 0.000 0.420 25 D N 1.464 121.685 120.400 -0.298 0.000 2.958 25 D HA 0.100 4.740 4.640 0.000 0.000 0.306 25 D C 0.689 176.934 176.300 -0.092 0.000 1.226 25 D CA -0.559 53.343 54.000 -0.164 0.000 1.032 25 D CB 0.185 40.968 40.800 -0.028 0.000 1.400 25 D HN 0.405 nan 8.370 nan 0.000 0.587 26 E N -1.608 118.507 120.200 -0.141 0.000 2.153 26 E HA -0.202 4.148 4.350 0.000 0.000 0.194 26 E C 0.740 177.112 176.600 -0.381 0.000 0.988 26 E CA 1.186 57.394 56.400 -0.320 0.000 0.811 26 E CB 0.051 29.442 29.700 -0.516 0.000 0.746 26 E HN 0.428 nan 8.360 nan 0.000 0.466 27 H N -1.745 117.416 119.070 0.151 0.000 3.046 27 H HA 0.253 4.809 4.556 0.000 0.000 0.262 27 H C -0.170 175.300 175.328 0.237 0.000 1.044 27 H CA 0.058 56.219 56.048 0.189 0.000 1.209 27 H CB 1.073 30.964 29.762 0.215 0.000 1.507 27 H HN -0.053 nan 8.280 nan 0.000 0.507 28 V N 1.939 122.041 119.914 0.313 0.000 2.864 28 V HA 0.369 4.489 4.120 0.000 0.000 0.314 28 V C -0.772 175.459 176.094 0.227 0.000 1.073 28 V CA -0.922 61.565 62.300 0.313 0.000 0.956 28 V CB 2.925 34.928 31.823 0.300 0.000 1.023 28 V HN 0.009 nan 8.190 nan 0.000 0.435 29 L N 2.926 124.282 121.223 0.221 0.000 2.470 29 L HA 0.909 5.249 4.340 0.000 0.000 0.268 29 L C -0.432 176.507 176.870 0.115 0.000 0.964 29 L CA -0.265 54.684 54.840 0.182 0.000 0.839 29 L CB 1.536 43.715 42.059 0.199 0.000 1.276 29 L HN 0.858 nan 8.230 nan 0.000 0.403 30 A N 4.396 127.285 122.820 0.115 0.000 2.365 30 A HA 0.957 5.277 4.320 0.000 0.000 0.318 30 A C -1.367 176.222 177.584 0.009 0.000 1.091 30 A CA -0.360 51.622 52.037 -0.091 0.000 0.763 30 A CB 0.944 19.936 19.000 -0.014 0.000 1.248 30 A HN 0.880 nan 8.150 nan 0.000 0.442 31 F N -0.431 119.470 119.950 -0.081 0.000 2.703 31 F HA 0.610 5.137 4.527 0.000 0.000 0.308 31 F C -1.193 174.546 175.800 -0.101 0.000 1.126 31 F CA -1.345 56.608 58.000 -0.077 0.000 0.959 31 F CB 0.678 39.620 39.000 -0.095 0.000 1.297 31 F HN 0.446 nan 8.300 nan 0.000 0.441 32 L N 2.449 123.777 121.223 0.176 0.000 2.485 32 L HA 0.122 4.462 4.340 0.000 0.000 0.275 32 L C 0.197 177.122 176.870 0.091 0.000 1.207 32 L CA 0.218 55.104 54.840 0.078 0.000 0.855 32 L CB 0.129 42.247 42.059 0.098 0.000 1.114 32 L HN 0.641 nan 8.230 nan 0.000 0.485 33 D N 3.252 123.591 120.400 -0.102 0.000 2.295 33 D HA 0.124 4.764 4.640 0.000 0.000 0.248 33 D C 1.085 177.416 176.300 0.051 0.000 1.154 33 D CA -0.202 53.742 54.000 -0.094 0.000 0.857 33 D CB 1.200 41.688 40.800 -0.520 0.000 1.117 33 D HN 0.359 nan 8.370 nan 0.000 0.468 34 I N 2.257 122.886 120.570 0.099 0.000 2.850 34 I HA -0.226 3.944 4.170 0.000 0.000 0.266 34 I C 1.982 178.165 176.117 0.110 0.000 1.257 34 I CA 0.364 61.720 61.300 0.092 0.000 1.465 34 I CB -0.130 37.915 38.000 0.074 0.000 1.091 34 I HN 0.229 nan 8.210 nan 0.000 0.467 35 S N -0.318 115.475 115.700 0.156 0.000 2.428 35 S HA -0.082 4.388 4.470 0.000 0.000 0.230 35 S C 0.719 175.440 174.600 0.201 0.000 1.014 35 S CA 0.255 58.562 58.200 0.179 0.000 0.957 35 S CB -0.119 63.219 63.200 0.230 0.000 0.784 35 S HN 0.424 nan 8.310 nan 0.000 0.499 36 Q N 0.606 120.572 119.800 0.277 0.000 2.429 36 Q HA -0.150 4.190 4.340 0.000 0.000 0.365 36 Q C 0.985 177.074 176.000 0.149 0.000 1.384 36 Q CA 0.151 56.100 55.803 0.244 0.000 1.089 36 Q CB -2.010 26.802 28.738 0.123 0.000 1.264 36 Q HN 0.349 nan 8.270 nan 0.000 0.342 37 V N -0.331 119.627 119.914 0.073 0.000 2.380 37 V HA -0.220 3.900 4.120 0.000 0.000 0.251 37 V C 1.349 177.443 176.094 -0.000 0.000 1.063 37 V CA 2.521 64.789 62.300 -0.053 0.000 1.055 37 V CB -0.223 31.436 31.823 -0.273 0.000 0.657 37 V HN 0.811 nan 8.190 nan 0.000 0.455 38 T N -3.411 111.157 114.554 0.024 0.000 2.868 38 T HA 0.362 4.712 4.350 0.000 0.000 0.306 38 T C -0.706 174.062 174.700 0.114 0.000 1.224 38 T CA -0.879 61.286 62.100 0.108 0.000 1.012 38 T CB 1.946 70.910 68.868 0.161 0.000 1.221 38 T HN 0.071 nan 8.240 nan 0.000 0.499 39 K N 0.469 120.909 120.400 0.066 0.000 2.419 39 K HA 0.397 4.717 4.320 0.000 0.000 0.282 39 K C 1.261 177.782 176.600 -0.132 0.000 1.056 39 K CA 1.309 57.516 56.287 -0.133 0.000 1.035 39 K CB -0.655 31.593 32.500 -0.419 0.000 0.921 39 K HN 1.189 nan 8.250 nan 0.000 0.472 40 G N 2.912 111.682 108.800 -0.051 0.000 2.184 40 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 40 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 40 G C -0.319 174.695 174.900 0.189 0.000 0.995 40 G CA -0.091 45.076 45.100 0.113 0.000 0.651 40 G HN 0.828 nan 8.290 nan 0.000 0.511 41 H N 2.164 121.266 119.070 0.054 0.000 3.217 41 H HA 0.463 5.019 4.556 0.000 0.000 0.272 41 H C 0.230 175.584 175.328 0.044 0.000 0.929 41 H CA 1.635 57.713 56.048 0.050 0.000 1.425 41 H CB -0.067 29.732 29.762 0.063 0.000 1.505 41 H HN 0.161 nan 8.280 nan 0.000 0.542 42 T N 6.533 121.101 114.554 0.024 0.000 2.888 42 T HA 0.458 4.808 4.350 0.000 0.000 0.284 42 T C 0.076 174.591 174.700 -0.308 0.000 1.017 42 T CA -0.821 61.185 62.100 -0.156 0.000 1.022 42 T CB 1.222 70.043 68.868 -0.077 0.000 1.013 42 T HN 0.427 nan 8.240 nan 0.000 0.465 43 L N 2.588 123.492 121.223 -0.532 0.000 2.313 43 L HA 0.616 4.956 4.340 0.000 0.000 0.283 43 L C -0.811 175.618 176.870 -0.734 0.000 1.013 43 L CA -0.961 53.452 54.840 -0.712 0.000 0.816 43 L CB 1.663 43.090 42.059 -1.052 0.000 1.236 43 L HN 0.352 nan 8.230 nan 0.000 0.419 44 V N 5.352 125.022 119.914 -0.408 0.000 2.334 44 V HA 0.499 4.619 4.120 0.000 0.000 0.281 44 V C -0.037 176.080 176.094 0.038 0.000 1.016 44 V CA -0.458 61.721 62.300 -0.201 0.000 0.832 44 V CB 1.479 33.230 31.823 -0.120 0.000 0.999 44 V HN 0.610 nan 8.190 nan 0.000 0.439 45 I N 3.644 124.234 120.570 0.033 0.000 2.934 45 I HA 0.832 5.002 4.170 0.000 0.000 0.306 45 I C -2.844 173.496 176.117 0.371 0.000 1.110 45 I CA -2.686 58.721 61.300 0.178 0.000 1.019 45 I CB 3.201 41.088 38.000 -0.188 0.000 1.227 45 I HN 0.350 nan 8.210 nan 0.000 0.434 46 P HA 0.304 nan 4.420 nan 0.000 0.284 46 P C -0.697 176.832 177.300 0.382 0.000 1.258 46 P CA -0.508 62.840 63.100 0.414 0.000 0.824 46 P CB 1.932 33.787 31.700 0.259 0.000 1.038 47 K N 0.050 120.646 120.400 0.328 0.000 2.155 47 K HA 0.028 4.348 4.320 0.000 0.000 0.203 47 K C 0.638 177.418 176.600 0.300 0.000 1.052 47 K CA 0.967 57.432 56.287 0.297 0.000 0.948 47 K CB -0.481 32.151 32.500 0.220 0.000 0.728 47 K HN 0.500 nan 8.250 nan 0.000 0.448 48 T N 1.321 116.015 114.554 0.233 0.000 2.916 48 T HA -0.052 4.298 4.350 0.000 0.000 0.303 48 T C -0.180 174.559 174.700 0.064 0.000 1.025 48 T CA 0.057 62.236 62.100 0.131 0.000 1.142 48 T CB 0.335 69.233 68.868 0.051 0.000 0.947 48 T HN 0.163 nan 8.240 nan 0.000 0.544 49 H N 3.616 122.610 119.070 -0.126 0.000 3.157 49 H HA 0.403 4.959 4.556 0.000 0.000 0.260 49 H C -0.266 174.863 175.328 -0.332 0.000 1.232 49 H CA -0.481 55.319 56.048 -0.413 0.000 1.488 49 H CB -0.424 29.191 29.762 -0.245 0.000 1.548 49 H HN 0.502 nan 8.280 nan 0.000 0.487 50 I N 4.663 124.864 120.570 -0.614 0.000 2.362 50 I HA 0.155 4.325 4.170 0.000 0.000 0.289 50 I C 0.789 176.647 176.117 -0.431 0.000 0.994 50 I CA -0.361 60.653 61.300 -0.477 0.000 1.158 50 I CB 1.092 38.778 38.000 -0.524 0.000 1.315 50 I HN 0.691 nan 8.210 nan 0.000 0.451 51 E N 4.793 124.771 120.200 -0.370 0.000 2.051 51 E HA -0.172 4.178 4.350 0.000 0.000 0.192 51 E C -0.277 176.341 176.600 0.030 0.000 0.991 51 E CA 1.469 57.763 56.400 -0.177 0.000 0.799 51 E CB 0.112 29.722 29.700 -0.151 0.000 0.748 51 E HN 0.821 nan 8.360 nan 0.000 0.449 52 N N -2.510 116.201 118.700 0.018 0.000 3.204 52 N HA 0.018 4.758 4.740 0.000 0.000 0.285 52 N C 0.096 175.645 175.510 0.065 0.000 1.536 52 N CA -0.558 52.563 53.050 0.119 0.000 0.832 52 N CB 0.970 39.498 38.487 0.069 0.000 1.645 52 N HN -0.153 nan 8.380 nan 0.000 0.586 53 V N -0.228 119.723 119.914 0.060 0.000 2.720 53 V HA -0.143 3.977 4.120 0.000 0.000 0.256 53 V C 1.018 177.066 176.094 -0.076 0.000 1.082 53 V CA 1.480 63.771 62.300 -0.014 0.000 1.101 53 V CB -1.089 30.722 31.823 -0.020 0.000 0.693 53 V HN 0.632 nan 8.190 nan 0.000 0.479 54 Y N 0.533 120.865 120.300 0.054 0.000 2.293 54 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 54 Y C 2.429 178.318 175.900 -0.018 0.000 1.137 54 Y CA 1.517 59.626 58.100 0.014 0.000 1.202 54 Y CB -0.119 38.336 38.460 -0.008 0.000 0.990 54 Y HN 0.336 nan 8.280 nan 0.000 0.537 55 E N -0.083 120.151 120.200 0.057 0.000 2.511 55 E HA -0.038 4.312 4.350 0.000 0.000 0.196 55 E C -0.379 176.142 176.600 -0.133 0.000 1.066 55 E CA -0.126 56.238 56.400 -0.059 0.000 0.871 55 E CB -0.164 29.451 29.700 -0.141 0.000 0.863 55 E HN 0.294 nan 8.360 nan 0.000 0.520 56 F N 2.132 122.000 119.950 -0.136 0.000 2.495 56 F HA -0.013 4.515 4.527 0.000 0.000 0.365 56 F C 1.306 177.048 175.800 -0.097 0.000 1.090 56 F CA -0.001 57.897 58.000 -0.170 0.000 1.235 56 F CB 0.745 39.592 39.000 -0.256 0.000 1.119 56 F HN -0.150 nan 8.300 nan 0.000 0.562 57 T N -0.479 114.173 114.554 0.163 0.000 2.948 57 T HA 0.247 4.597 4.350 0.000 0.000 0.285 57 T C 0.657 175.424 174.700 0.110 0.000 1.019 57 T CA -0.953 61.202 62.100 0.091 0.000 1.013 57 T CB 1.473 70.366 68.868 0.041 0.000 1.117 57 T HN 0.421 nan 8.240 nan 0.000 0.533 58 D N 0.157 120.590 120.400 0.054 0.000 2.117 58 D HA -0.082 4.558 4.640 0.000 0.000 0.197 58 D C 1.855 178.184 176.300 0.050 0.000 0.987 58 D CA 1.257 55.278 54.000 0.034 0.000 0.829 58 D CB -0.203 40.606 40.800 0.015 0.000 0.961 58 D HN 0.761 nan 8.370 nan 0.000 0.460 59 E N 0.405 120.631 120.200 0.044 0.000 2.077 59 E HA -0.137 4.213 4.350 0.000 0.000 0.193 59 E C 1.900 178.530 176.600 0.051 0.000 0.989 59 E CA 0.481 56.901 56.400 0.032 0.000 0.800 59 E CB -0.341 29.366 29.700 0.011 0.000 0.746 59 E HN 0.185 nan 8.360 nan 0.000 0.452 60 L N -0.071 121.209 121.223 0.096 0.000 2.109 60 L HA 0.153 4.493 4.340 0.000 0.000 0.207 60 L C 2.083 179.163 176.870 0.351 0.000 1.086 60 L CA 1.921 56.859 54.840 0.164 0.000 0.760 60 L CB -0.896 41.231 42.059 0.112 0.000 0.910 60 L HN 0.146 nan 8.230 nan 0.000 0.437 61 A N -0.445 122.550 122.820 0.292 0.000 1.972 61 A HA -0.250 4.070 4.320 0.000 0.000 0.219 61 A C 2.446 180.113 177.584 0.139 0.000 1.169 61 A CA 1.876 53.935 52.037 0.036 0.000 0.635 61 A CB -0.595 18.304 19.000 -0.167 0.000 0.810 61 A HN 0.518 nan 8.150 nan 0.000 0.446 62 K N -0.208 120.276 120.400 0.139 0.000 2.097 62 K HA -0.143 4.177 4.320 0.000 0.000 0.205 62 K C 1.713 178.460 176.600 0.245 0.000 1.050 62 K CA 1.488 57.868 56.287 0.155 0.000 0.938 62 K CB -0.166 32.386 32.500 0.087 0.000 0.718 62 K HN 0.634 nan 8.250 nan 0.000 0.442 63 Q N -1.073 118.862 119.800 0.226 0.000 2.444 63 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 63 Q C 0.780 177.039 176.000 0.431 0.000 0.948 63 Q CA 0.495 56.474 55.803 0.293 0.000 0.946 63 Q CB 0.174 28.901 28.738 -0.019 0.000 1.027 63 Q HN 0.402 nan 8.270 nan 0.000 0.513 64 Y N -1.068 119.383 120.300 0.251 0.000 2.740 64 Y HA 0.042 4.592 4.550 0.000 0.000 0.257 64 Y C 1.531 177.437 175.900 0.009 0.000 1.064 64 Y CA -0.206 57.995 58.100 0.168 0.000 1.351 64 Y CB -0.256 38.386 38.460 0.303 0.000 1.439 64 Y HN 0.005 nan 8.280 nan 0.000 0.488 65 F N 2.330 122.203 119.950 -0.129 0.000 2.192 65 F HA -0.259 4.269 4.527 0.000 0.000 0.301 65 F C 2.911 178.520 175.800 -0.320 0.000 1.079 65 F CA 2.355 60.197 58.000 -0.263 0.000 1.303 65 F CB -0.704 38.255 39.000 -0.069 0.000 1.024 65 F HN 0.484 nan 8.300 nan 0.000 0.494 66 H N -0.785 118.137 119.070 -0.247 0.000 2.422 66 H HA -0.102 4.454 4.556 0.000 0.000 0.298 66 H C 2.013 177.072 175.328 -0.449 0.000 1.098 66 H CA 1.363 57.224 56.048 -0.313 0.000 1.315 66 H CB -1.079 28.614 29.762 -0.115 0.000 1.382 66 H HN 0.327 nan 8.280 nan 0.000 0.523 67 A N 1.523 123.608 122.820 -1.226 0.000 2.015 67 A HA -0.010 4.310 4.320 0.000 0.000 0.219 67 A C 2.841 179.936 177.584 -0.815 0.000 1.163 67 A CA 1.173 52.585 52.037 -1.042 0.000 0.646 67 A CB -0.770 17.580 19.000 -1.083 0.000 0.806 67 A HN 0.292 nan 8.150 nan 0.000 0.448 68 V N 0.563 119.981 119.914 -0.827 0.000 2.255 68 V HA -0.193 3.927 4.120 0.000 0.000 0.247 68 V C -0.009 175.779 176.094 -0.509 0.000 1.051 68 V CA 2.669 64.584 62.300 -0.642 0.000 1.018 68 V CB -1.487 29.928 31.823 -0.679 0.000 0.641 68 V HN 0.388 nan 8.190 nan 0.000 0.445 69 P HA -0.124 nan 4.420 nan 0.000 0.216 69 P C 1.614 178.751 177.300 -0.272 0.000 1.153 69 P CA 1.375 64.264 63.100 -0.351 0.000 0.848 69 P CB -0.047 31.456 31.700 -0.329 0.000 0.787 70 K N -0.455 119.759 120.400 -0.311 0.000 2.009 70 K HA -0.120 4.200 4.320 0.000 0.000 0.210 70 K C 2.092 178.546 176.600 -0.243 0.000 1.049 70 K CA 1.417 57.553 56.287 -0.251 0.000 0.929 70 K CB -0.785 31.541 32.500 -0.289 0.000 0.714 70 K HN 0.146 nan 8.250 nan 0.000 0.440 71 I N 1.128 121.501 120.570 -0.329 0.000 2.226 71 I HA -0.279 3.891 4.170 0.000 0.000 0.245 71 I C 2.571 178.593 176.117 -0.158 0.000 1.100 71 I CA 1.045 62.200 61.300 -0.243 0.000 1.374 71 I CB -0.457 37.368 38.000 -0.292 0.000 1.057 71 I HN 0.184 nan 8.210 nan 0.000 0.413 72 A N 0.949 123.665 122.820 -0.172 0.000 1.877 72 A HA -0.212 4.108 4.320 0.000 0.000 0.216 72 A C 2.424 179.956 177.584 -0.088 0.000 1.186 72 A CA 1.544 53.512 52.037 -0.115 0.000 0.620 72 A CB -0.582 18.344 19.000 -0.124 0.000 0.822 72 A HN 0.306 nan 8.150 nan 0.000 0.443 73 R N -0.696 119.743 120.500 -0.102 0.000 2.096 73 R HA -0.074 4.266 4.340 0.000 0.000 0.235 73 R C 2.489 178.745 176.300 -0.074 0.000 1.127 73 R CA 1.107 57.159 56.100 -0.079 0.000 0.968 73 R CB -0.448 29.803 30.300 -0.081 0.000 0.861 73 R HN 0.534 nan 8.270 nan 0.000 0.440 74 A N 1.296 124.066 122.820 -0.083 0.000 1.877 74 A HA -0.155 4.165 4.320 0.000 0.000 0.216 74 A C 2.127 179.653 177.584 -0.097 0.000 1.186 74 A CA 1.275 53.262 52.037 -0.083 0.000 0.620 74 A CB -0.471 18.486 19.000 -0.072 0.000 0.822 74 A HN 0.184 nan 8.150 nan 0.000 0.443 75 I N -1.126 119.412 120.570 -0.053 0.000 2.315 75 I HA -0.217 3.953 4.170 0.000 0.000 0.248 75 I C 2.717 178.849 176.117 0.025 0.000 1.117 75 I CA 1.460 62.767 61.300 0.013 0.000 1.404 75 I CB -0.332 37.733 38.000 0.108 0.000 1.071 75 I HN 0.376 nan 8.210 nan 0.000 0.419 76 R N 1.024 121.522 120.500 -0.003 0.000 2.092 76 R HA -0.182 4.158 4.340 0.000 0.000 0.231 76 R C 1.617 177.910 176.300 -0.012 0.000 1.119 76 R CA 1.832 57.935 56.100 0.005 0.000 0.970 76 R CB -0.125 30.162 30.300 -0.021 0.000 0.864 76 R HN 0.313 nan 8.270 nan 0.000 0.440 77 D N 0.090 120.455 120.400 -0.057 0.000 2.183 77 D HA -0.137 4.503 4.640 0.000 0.000 0.203 77 D C 1.737 177.964 176.300 -0.123 0.000 0.969 77 D CA 0.961 54.919 54.000 -0.070 0.000 0.842 77 D CB -0.077 40.679 40.800 -0.074 0.000 0.957 77 D HN 0.262 nan 8.370 nan 0.000 0.484 78 E N -0.042 120.006 120.200 -0.253 0.000 2.072 78 E HA -0.073 4.277 4.350 0.000 0.000 0.190 78 E C 1.078 177.375 176.600 -0.505 0.000 0.982 78 E CA 1.027 57.124 56.400 -0.506 0.000 0.803 78 E CB -0.200 28.959 29.700 -0.902 0.000 0.755 78 E HN 0.327 nan 8.360 nan 0.000 0.453 79 F N 0.129 120.130 119.950 0.086 0.000 2.706 79 F HA 0.337 4.864 4.527 0.000 0.000 0.313 79 F C -0.116 175.790 175.800 0.176 0.000 1.096 79 F CA -0.321 57.767 58.000 0.148 0.000 1.219 79 F CB 0.282 39.440 39.000 0.262 0.000 1.051 79 F HN -0.202 nan 8.300 nan 0.000 0.568 80 E N 1.801 122.129 120.200 0.214 0.000 2.149 80 E HA -0.199 4.151 4.350 0.000 0.000 0.191 80 E C -2.250 174.456 176.600 0.177 0.000 1.384 80 E CA -0.357 56.131 56.400 0.145 0.000 0.698 80 E CB -1.329 28.434 29.700 0.105 0.000 1.086 80 E HN 0.273 nan 8.360 nan 0.000 0.338 81 P HA -0.026 nan 4.420 nan 0.000 0.273 81 P C 0.969 178.250 177.300 -0.031 0.000 1.250 81 P CA 0.108 63.182 63.100 -0.043 0.000 0.793 81 P CB 0.462 31.922 31.700 -0.401 0.000 1.011 82 I N -3.658 116.879 120.570 -0.055 0.000 3.419 82 I HA 0.372 4.542 4.170 0.000 0.000 0.286 82 I C 0.756 176.840 176.117 -0.056 0.000 1.268 82 I CA 0.127 61.412 61.300 -0.026 0.000 1.414 82 I CB -0.192 37.810 38.000 0.002 0.000 1.074 82 I HN 0.360 nan 8.210 nan 0.000 0.457 83 G N 1.174 109.912 108.800 -0.104 0.000 2.606 83 G HA2 0.651 4.611 3.960 0.000 0.000 0.300 83 G HA3 0.651 4.611 3.960 0.000 0.000 0.300 83 G C -1.997 172.832 174.900 -0.119 0.000 1.360 83 G CA -0.591 44.455 45.100 -0.090 0.000 0.783 83 G HN 0.190 nan 8.290 nan 0.000 0.484 84 L N -0.295 120.878 121.223 -0.084 0.000 2.643 84 L HA 0.576 4.916 4.340 0.000 0.000 0.257 84 L C -1.916 174.920 176.870 -0.057 0.000 0.922 84 L CA -0.790 53.999 54.840 -0.084 0.000 0.909 84 L CB 2.130 44.143 42.059 -0.078 0.000 1.424 84 L HN 0.742 nan 8.230 nan 0.000 0.422 85 N N 0.664 119.321 118.700 -0.071 0.000 2.380 85 N HA 0.826 5.566 4.740 0.000 0.000 0.290 85 N C -1.489 173.965 175.510 -0.094 0.000 1.236 85 N CA -0.572 52.435 53.050 -0.073 0.000 0.780 85 N CB 2.241 40.677 38.487 -0.084 0.000 1.438 85 N HN 0.590 nan 8.380 nan 0.000 0.491 86 T N -1.445 113.074 114.554 -0.058 0.000 2.848 86 T HA 0.706 5.056 4.350 0.000 0.000 0.285 86 T C -1.197 173.489 174.700 -0.024 0.000 0.995 86 T CA -0.711 61.375 62.100 -0.023 0.000 0.970 86 T CB 0.892 69.780 68.868 0.034 0.000 0.976 86 T HN 0.359 nan 8.240 nan 0.000 0.441 87 L N 2.607 123.823 121.223 -0.013 0.000 2.436 87 L HA 0.654 4.994 4.340 0.000 0.000 0.268 87 L C -1.161 175.757 176.870 0.080 0.000 0.974 87 L CA -0.562 54.282 54.840 0.006 0.000 0.826 87 L CB 2.097 44.074 42.059 -0.137 0.000 1.291 87 L HN 0.976 nan 8.230 nan 0.000 0.406 88 N N 3.359 122.077 118.700 0.031 0.000 2.296 88 N HA 0.459 5.199 4.740 0.000 0.000 0.294 88 N C -1.676 173.807 175.510 -0.043 0.000 1.033 88 N CA -0.600 52.402 53.050 -0.080 0.000 0.839 88 N CB 1.271 39.723 38.487 -0.059 0.000 1.395 88 N HN 0.663 nan 8.380 nan 0.000 0.479 89 N N 2.390 121.031 118.700 -0.098 0.000 2.342 89 N HA 0.336 5.076 4.740 0.000 0.000 0.293 89 N C -1.413 174.092 175.510 -0.009 0.000 1.026 89 N CA -0.499 52.550 53.050 -0.002 0.000 0.857 89 N CB 1.332 39.866 38.487 0.078 0.000 1.256 89 N HN 0.553 nan 8.380 nan 0.000 0.484 90 N N 1.025 119.752 118.700 0.044 0.000 2.531 90 N HA 0.494 5.234 4.740 0.000 0.000 0.268 90 N C -0.100 175.497 175.510 0.144 0.000 1.023 90 N CA -0.385 52.709 53.050 0.073 0.000 0.896 90 N CB 1.966 40.433 38.487 -0.033 0.000 1.233 90 N HN 0.807 nan 8.380 nan 0.000 0.512 91 G N 1.093 110.018 108.800 0.208 0.000 2.906 91 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 91 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 91 G C 0.527 175.581 174.900 0.255 0.000 1.170 91 G CA -0.380 44.857 45.100 0.228 0.000 0.775 91 G HN 0.542 nan 8.290 nan 0.000 0.630 92 E N 0.630 121.016 120.200 0.310 0.000 2.068 92 E HA -0.254 4.096 4.350 0.000 0.000 0.207 92 E C 1.977 178.663 176.600 0.144 0.000 1.032 92 E CA 1.635 58.167 56.400 0.219 0.000 0.839 92 E CB -0.102 29.722 29.700 0.206 0.000 0.758 92 E HN 0.382 nan 8.360 nan 0.000 0.457 93 K N -0.464 120.011 120.400 0.125 0.000 2.504 93 K HA -0.016 4.304 4.320 0.000 0.000 0.195 93 K C 1.344 178.000 176.600 0.093 0.000 1.036 93 K CA 0.754 57.097 56.287 0.094 0.000 0.984 93 K CB 0.257 32.803 32.500 0.077 0.000 0.788 93 K HN 0.234 nan 8.250 nan 0.000 0.488 94 A N -0.447 122.440 122.820 0.112 0.000 2.267 94 A HA 0.319 4.639 4.320 0.000 0.000 0.213 94 A C 1.269 178.919 177.584 0.110 0.000 1.192 94 A CA 0.858 52.957 52.037 0.104 0.000 0.851 94 A CB 0.236 19.301 19.000 0.108 0.000 0.881 94 A HN 0.299 nan 8.150 nan 0.000 0.494 95 G N -1.100 107.772 108.800 0.120 0.000 2.168 95 G HA2 -0.203 3.757 3.960 0.000 0.000 0.197 95 G HA3 -0.203 3.757 3.960 0.000 0.000 0.197 95 G C 0.093 175.088 174.900 0.159 0.000 0.997 95 G CA 0.166 45.340 45.100 0.124 0.000 0.658 95 G HN 0.709 nan 8.290 nan 0.000 0.513 96 Q N 1.098 121.005 119.800 0.179 0.000 2.314 96 Q HA 0.608 4.948 4.340 0.000 0.000 0.257 96 Q C 1.501 177.588 176.000 0.146 0.000 0.975 96 Q CA 0.376 56.316 55.803 0.228 0.000 0.933 96 Q CB 0.836 29.743 28.738 0.282 0.000 1.195 96 Q HN 0.529 nan 8.270 nan 0.000 0.426 97 S N 2.779 118.527 115.700 0.081 0.000 2.483 97 S HA 0.124 4.594 4.470 0.000 0.000 0.221 97 S C 0.370 174.799 174.600 -0.285 0.000 1.030 97 S CA -0.052 58.087 58.200 -0.103 0.000 0.925 97 S CB 0.590 63.759 63.200 -0.052 0.000 0.795 97 S HN 0.371 nan 8.310 nan 0.000 0.511 98 V N 3.072 122.871 119.914 -0.193 0.000 2.417 98 V HA 0.466 4.586 4.120 0.000 0.000 0.291 98 V C -0.669 175.440 176.094 0.025 0.000 1.024 98 V CA -0.758 61.357 62.300 -0.310 0.000 0.861 98 V CB 0.928 32.312 31.823 -0.733 0.000 0.985 98 V HN 0.388 nan 8.190 nan 0.000 0.436 99 F N 4.192 124.185 119.950 0.072 0.000 2.783 99 F HA 0.291 4.818 4.527 0.000 0.000 0.338 99 F C 0.679 176.586 175.800 0.180 0.000 1.178 99 F CA -0.100 57.979 58.000 0.131 0.000 1.343 99 F CB -1.101 37.959 39.000 0.100 0.000 1.496 99 F HN 0.547 nan 8.300 nan 0.000 0.583 100 H N -0.921 118.345 119.070 0.327 0.000 2.840 100 H HA 0.195 4.751 4.556 0.000 0.000 0.340 100 H C -0.790 174.817 175.328 0.465 0.000 1.004 100 H CA -1.117 55.114 56.048 0.305 0.000 1.288 100 H CB 0.973 31.013 29.762 0.463 0.000 1.607 100 H HN 0.115 nan 8.280 nan 0.000 0.522 101 Y N 7.003 127.566 120.300 0.439 0.000 2.895 101 Y HA -0.001 4.549 4.550 0.000 0.000 0.334 101 Y C -0.513 175.595 175.900 0.348 0.000 1.261 101 Y CA 0.757 59.012 58.100 0.258 0.000 1.560 101 Y CB 0.096 38.549 38.460 -0.012 0.000 1.253 101 Y HN 0.622 nan 8.280 nan 0.000 0.582 102 H N 5.017 123.718 119.070 -0.614 0.000 3.046 102 H HA 0.431 4.987 4.556 0.000 0.000 0.363 102 H C -1.908 173.037 175.328 -0.639 0.000 1.203 102 H CA -1.359 54.394 56.048 -0.492 0.000 1.169 102 H CB 1.092 30.705 29.762 -0.249 0.000 1.851 102 H HN 0.723 nan 8.280 nan 0.000 0.546 103 M N 2.238 121.640 119.600 -0.329 0.000 2.294 103 M HA 0.322 4.802 4.480 0.000 0.000 0.335 103 M C -1.529 174.657 176.300 -0.190 0.000 1.079 103 M CA -0.122 55.061 55.300 -0.195 0.000 0.982 103 M CB 1.114 33.776 32.600 0.104 0.000 1.651 103 M HN 0.690 nan 8.290 nan 0.000 0.437 104 H N 4.701 123.742 119.070 -0.049 0.000 2.527 104 H HA 0.509 5.065 4.556 0.000 0.000 0.321 104 H C -0.850 174.459 175.328 -0.031 0.000 1.087 104 H CA 0.081 56.134 56.048 0.008 0.000 1.337 104 H CB 0.837 30.637 29.762 0.063 0.000 1.440 104 H HN 0.624 nan 8.280 nan 0.000 0.490 105 I N 5.312 125.949 120.570 0.112 0.000 2.371 105 I HA 0.211 4.381 4.170 0.000 0.000 0.282 105 I C -0.512 175.651 176.117 0.078 0.000 1.031 105 I CA -0.200 61.121 61.300 0.035 0.000 1.180 105 I CB 0.533 38.523 38.000 -0.017 0.000 1.336 105 I HN 0.440 nan 8.210 nan 0.000 0.467 106 I N 8.866 129.416 120.570 -0.034 0.000 2.330 106 I HA 0.315 4.485 4.170 0.000 0.000 0.286 106 I C -2.155 173.901 176.117 -0.102 0.000 1.025 106 I CA -1.938 59.305 61.300 -0.095 0.000 1.197 106 I CB 1.282 39.093 38.000 -0.314 0.000 1.358 106 I HN 0.247 nan 8.210 nan 0.000 0.467 107 P HA 0.225 nan 4.420 nan 0.000 0.275 107 P C -0.927 176.136 177.300 -0.396 0.000 1.228 107 P CA -0.512 62.446 63.100 -0.237 0.000 0.786 107 P CB 1.052 32.632 31.700 -0.200 0.000 0.927 108 R N 2.271 122.491 120.500 -0.466 0.000 2.514 108 R HA 0.330 4.671 4.340 0.000 0.000 0.301 108 R C -0.067 175.914 176.300 -0.533 0.000 0.962 108 R CA -0.549 55.335 56.100 -0.359 0.000 0.882 108 R CB 0.978 31.198 30.300 -0.135 0.000 1.143 108 R HN 0.593 nan 8.270 nan 0.000 0.452 109 Y N -0.548 119.758 120.300 0.010 0.000 2.471 109 Y HA 0.248 4.798 4.550 0.000 0.000 0.249 109 Y C 1.448 177.349 175.900 0.001 0.000 1.116 109 Y CA 0.355 58.458 58.100 0.005 0.000 1.240 109 Y CB 1.213 39.668 38.460 -0.007 0.000 1.251 109 Y HN 0.948 nan 8.280 nan 0.000 0.527 110 G N 0.908 109.773 108.800 0.107 0.000 2.846 110 G HA2 -0.208 3.752 3.960 0.000 0.000 0.225 110 G HA3 -0.208 3.752 3.960 0.000 0.000 0.225 110 G C -0.680 174.252 174.900 0.053 0.000 1.285 110 G CA -0.902 44.235 45.100 0.061 0.000 1.055 110 G HN 0.031 nan 8.290 nan 0.000 0.579 111 K N 1.952 122.377 120.400 0.042 0.000 2.436 111 K HA 0.403 4.723 4.320 0.000 0.000 0.282 111 K C 1.161 177.781 176.600 0.032 0.000 1.044 111 K CA 1.222 57.524 56.287 0.026 0.000 1.028 111 K CB 0.503 33.012 32.500 0.016 0.000 0.919 111 K HN 2.034 nan 8.250 nan 0.000 0.474 112 G N 2.762 111.577 108.800 0.025 0.000 2.253 112 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 112 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 112 G C -0.284 174.640 174.900 0.040 0.000 0.997 112 G CA -0.566 44.548 45.100 0.025 0.000 0.640 112 G HN 0.644 nan 8.290 nan 0.000 0.496 113 D N 1.050 121.485 120.400 0.057 0.000 2.531 113 D HA 0.340 4.981 4.640 0.000 0.000 0.239 113 D C 1.552 177.878 176.300 0.044 0.000 1.144 113 D CA 0.986 55.029 54.000 0.072 0.000 0.869 113 D CB 1.038 41.879 40.800 0.067 0.000 1.160 113 D HN 0.335 nan 8.370 nan 0.000 0.484 114 G N 1.871 110.703 108.800 0.055 0.000 2.848 114 G HA2 -0.041 3.919 3.960 0.000 0.000 0.208 114 G HA3 -0.041 3.919 3.960 0.000 0.000 0.208 114 G C 0.163 175.108 174.900 0.075 0.000 1.152 114 G CA 0.002 45.127 45.100 0.042 0.000 0.789 114 G HN 0.383 nan 8.290 nan 0.000 0.531 115 F N 0.377 120.283 119.950 -0.073 0.000 2.551 115 F HA 0.701 5.228 4.527 0.000 0.000 0.316 115 F C -0.087 175.681 175.800 -0.053 0.000 1.089 115 F CA -0.990 56.960 58.000 -0.083 0.000 0.915 115 F CB 2.148 41.069 39.000 -0.132 0.000 1.186 115 F HN 0.060 nan 8.300 nan 0.000 0.456 116 G N 2.971 111.022 108.800 -1.248 0.000 2.755 116 G HA2 0.612 4.572 3.960 0.000 0.000 0.297 116 G HA3 0.612 4.572 3.960 0.000 0.000 0.297 116 G C -2.219 172.123 174.900 -0.931 0.000 1.441 116 G CA -0.486 44.074 45.100 -0.899 0.000 0.964 116 G HN 0.958 nan 8.290 nan 0.000 0.540 117 A N 1.496 123.972 122.820 -0.573 0.000 2.249 117 A HA 0.661 4.981 4.320 0.000 0.000 0.314 117 A C 0.234 177.835 177.584 0.029 0.000 1.290 117 A CA -0.465 51.460 52.037 -0.186 0.000 0.893 117 A CB 0.906 19.931 19.000 0.041 0.000 1.165 117 A HN 1.139 nan 8.150 nan 0.000 0.530 118 V N 3.948 123.893 119.914 0.052 0.000 2.485 118 V HA 0.027 4.147 4.120 0.000 0.000 0.287 118 V C -0.146 176.080 176.094 0.220 0.000 1.022 118 V CA 0.295 62.648 62.300 0.087 0.000 1.067 118 V CB 0.162 32.005 31.823 0.033 0.000 0.967 118 V HN 0.849 nan 8.190 nan 0.000 0.479 119 W N 6.606 127.879 121.300 -0.045 0.000 2.391 119 W HA 0.448 5.108 4.660 0.000 0.000 0.312 119 W C -0.509 175.978 176.519 -0.053 0.000 1.003 119 W CA -0.991 56.333 57.345 -0.035 0.000 1.375 119 W CB 1.440 30.878 29.460 -0.035 0.000 1.253 119 W HN 0.498 nan 8.180 nan 0.000 0.416 120 K N 3.488 123.734 120.400 -0.255 0.000 2.334 120 K HA 0.175 4.495 4.320 0.000 0.000 0.265 120 K C 0.495 176.774 176.600 -0.535 0.000 1.039 120 K CA -0.292 55.822 56.287 -0.288 0.000 0.920 120 K CB 2.005 34.387 32.500 -0.196 0.000 1.160 120 K HN 0.224 nan 8.250 nan 0.000 0.451 121 T N 0.950 115.258 114.554 -0.410 0.000 2.856 121 T HA 0.048 4.398 4.350 0.000 0.000 0.306 121 T C 0.351 174.699 174.700 -0.586 0.000 1.062 121 T CA 0.226 62.118 62.100 -0.347 0.000 1.083 121 T CB 0.375 69.183 68.868 -0.101 0.000 0.984 121 T HN 0.649 nan 8.240 nan 0.000 0.542 122 H N 1.723 120.802 119.070 0.015 0.000 3.192 122 H HA 0.362 4.918 4.556 0.000 0.000 0.247 122 H C 1.481 176.911 175.328 0.171 0.000 1.203 122 H CA 0.173 56.273 56.048 0.087 0.000 0.973 122 H CB -0.171 29.671 29.762 0.134 0.000 2.500 122 H HN 0.718 nan 8.280 nan 0.000 0.678 123 A N 0.616 123.538 122.820 0.169 0.000 1.940 123 A HA -0.165 4.155 4.320 0.000 0.000 0.219 123 A C 1.650 179.345 177.584 0.184 0.000 1.176 123 A CA 1.653 53.787 52.037 0.162 0.000 0.631 123 A CB -0.066 18.984 19.000 0.083 0.000 0.814 123 A HN 0.164 nan 8.150 nan 0.000 0.446 124 D N 0.042 120.523 120.400 0.135 0.000 2.363 124 D HA -0.007 4.633 4.640 0.000 0.000 0.226 124 D C 0.019 176.367 176.300 0.080 0.000 1.020 124 D CA 0.625 54.682 54.000 0.094 0.000 0.892 124 D CB -0.073 40.762 40.800 0.059 0.000 0.900 124 D HN 0.423 nan 8.370 nan 0.000 0.531 125 D N -0.913 119.558 120.400 0.119 0.000 2.369 125 D HA 0.032 4.672 4.640 0.000 0.000 0.211 125 D C -0.343 175.793 176.300 -0.272 0.000 1.077 125 D CA 0.083 54.035 54.000 -0.080 0.000 0.842 125 D CB 0.219 40.925 40.800 -0.156 0.000 0.947 125 D HN 0.208 nan 8.370 nan 0.000 0.509 126 Y N 0.402 120.714 120.300 0.020 0.000 2.406 126 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 126 Y C 0.500 176.408 175.900 0.013 0.000 0.975 126 Y CA -1.025 57.082 58.100 0.012 0.000 1.056 126 Y CB 1.702 40.171 38.460 0.014 0.000 1.210 126 Y HN -0.479 nan 8.280 nan 0.000 0.448 127 K N 4.245 124.731 120.400 0.143 0.000 2.087 127 K HA 0.284 4.604 4.320 0.000 0.000 0.255 127 K C -1.744 174.911 176.600 0.091 0.000 0.988 127 K CA -1.916 54.424 56.287 0.089 0.000 0.915 127 K CB 1.033 33.562 32.500 0.048 0.000 1.043 127 K HN 0.302 nan 8.250 nan 0.000 0.457 128 P HA -0.227 nan 4.420 nan 0.000 0.216 128 P C 0.683 178.010 177.300 0.044 0.000 1.150 128 P CA 1.579 64.708 63.100 0.047 0.000 0.843 128 P CB 0.323 32.043 31.700 0.033 0.000 0.787 129 E N -0.643 119.582 120.200 0.042 0.000 2.216 129 E HA -0.116 4.234 4.350 0.000 0.000 0.192 129 E C 1.617 178.245 176.600 0.047 0.000 0.988 129 E CA 0.576 56.997 56.400 0.036 0.000 0.834 129 E CB -0.056 29.660 29.700 0.027 0.000 0.772 129 E HN 0.261 nan 8.360 nan 0.000 0.479 130 D N 0.626 121.068 120.400 0.070 0.000 2.097 130 D HA -0.153 4.487 4.640 0.000 0.000 0.197 130 D C 1.981 178.343 176.300 0.104 0.000 0.984 130 D CA 0.629 54.687 54.000 0.096 0.000 0.826 130 D CB -0.107 40.780 40.800 0.145 0.000 0.973 130 D HN 0.127 nan 8.370 nan 0.000 0.460 131 L N 0.927 122.209 121.223 0.098 0.000 2.042 131 L HA -0.187 4.153 4.340 0.000 0.000 0.210 131 L C 2.378 179.262 176.870 0.023 0.000 1.076 131 L CA 1.476 56.340 54.840 0.040 0.000 0.749 131 L CB -0.918 41.148 42.059 0.012 0.000 0.893 131 L HN -0.052 nan 8.230 nan 0.000 0.432 132 Q N -0.685 119.132 119.800 0.028 0.000 2.167 132 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 132 Q C 2.029 178.040 176.000 0.019 0.000 0.970 132 Q CA 1.281 57.095 55.803 0.019 0.000 0.855 132 Q CB -0.147 28.602 28.738 0.019 0.000 0.911 132 Q HN 0.478 nan 8.270 nan 0.000 0.438 133 N N -0.510 118.206 118.700 0.027 0.000 2.171 133 N HA -0.038 4.703 4.740 0.000 0.000 0.184 133 N C 1.740 177.265 175.510 0.025 0.000 1.021 133 N CA 0.981 54.046 53.050 0.025 0.000 0.854 133 N CB -0.100 38.404 38.487 0.029 0.000 0.994 133 N HN 0.299 nan 8.380 nan 0.000 0.426 134 I N 1.125 121.715 120.570 0.033 0.000 2.113 134 I HA -0.272 3.898 4.170 0.000 0.000 0.238 134 I C 2.469 178.593 176.117 0.012 0.000 1.070 134 I CA 1.327 62.644 61.300 0.028 0.000 1.332 134 I CB -0.476 37.545 38.000 0.035 0.000 1.044 134 I HN 0.165 nan 8.210 nan 0.000 0.402 135 S N -0.371 115.331 115.700 0.005 0.000 2.370 135 S HA -0.231 4.239 4.470 0.000 0.000 0.226 135 S C 2.162 176.763 174.600 0.003 0.000 1.033 135 S CA 1.650 59.850 58.200 -0.001 0.000 1.011 135 S CB -0.748 62.449 63.200 -0.004 0.000 0.852 135 S HN 0.400 nan 8.310 nan 0.000 0.457 136 S N 1.257 116.961 115.700 0.006 0.000 2.400 136 S HA -0.087 4.383 4.470 0.000 0.000 0.232 136 S C 2.021 176.624 174.600 0.005 0.000 1.025 136 S CA 1.519 59.722 58.200 0.006 0.000 0.993 136 S CB -0.810 62.395 63.200 0.007 0.000 0.808 136 S HN 0.668 nan 8.310 nan 0.000 0.478 137 S N 1.191 116.895 115.700 0.007 0.000 2.371 137 S HA 0.092 4.562 4.470 0.000 0.000 0.224 137 S C 1.741 176.343 174.600 0.004 0.000 1.029 137 S CA 1.241 59.445 58.200 0.006 0.000 0.978 137 S CB -0.358 62.847 63.200 0.009 0.000 0.833 137 S HN 0.545 nan 8.310 nan 0.000 0.466 138 I N 1.911 122.484 120.570 0.005 0.000 2.252 138 I HA -0.171 3.999 4.170 0.000 0.000 0.245 138 I C 2.747 178.866 176.117 0.004 0.000 1.102 138 I CA 1.030 62.333 61.300 0.005 0.000 1.385 138 I CB -0.578 37.426 38.000 0.006 0.000 1.064 138 I HN 0.249 nan 8.210 nan 0.000 0.414 139 A N 1.071 123.893 122.820 0.002 0.000 1.908 139 A HA -0.241 4.079 4.320 0.000 0.000 0.218 139 A C 2.332 179.916 177.584 0.000 0.000 1.181 139 A CA 1.726 53.763 52.037 0.001 0.000 0.627 139 A CB -0.517 18.483 19.000 0.000 0.000 0.818 139 A HN 0.320 nan 8.150 nan 0.000 0.445 140 K N -0.611 119.789 120.400 0.001 0.000 2.103 140 K HA -0.174 4.146 4.320 0.000 0.000 0.207 140 K C 2.172 178.772 176.600 -0.001 0.000 1.048 140 K CA 1.683 57.969 56.287 -0.000 0.000 0.930 140 K CB -0.197 32.303 32.500 -0.000 0.000 0.716 140 K HN 0.469 nan 8.250 nan 0.000 0.444 141 R N 0.427 120.926 120.500 -0.001 0.000 2.189 141 R HA -0.012 4.328 4.340 0.000 0.000 0.218 141 R C 1.940 178.240 176.300 -0.001 0.000 1.074 141 R CA 0.689 56.788 56.100 -0.002 0.000 0.991 141 R CB -0.111 30.187 30.300 -0.003 0.000 0.883 141 R HN 0.148 nan 8.270 nan 0.000 0.457 142 L N 0.195 121.418 121.223 0.000 0.000 2.554 142 L HA 0.122 4.462 4.340 0.000 0.000 0.226 142 L C 2.210 179.080 176.870 -0.001 0.000 1.137 142 L CA -0.031 54.810 54.840 0.000 0.000 0.863 142 L CB -0.143 41.916 42.059 0.000 0.000 0.985 142 L HN 0.178 nan 8.230 nan 0.000 0.451 143 A N 0.098 122.917 122.820 -0.002 0.000 2.070 143 A HA -0.165 4.155 4.320 0.000 0.000 0.220 143 A C 2.391 179.974 177.584 -0.002 0.000 1.159 143 A CA 1.765 53.801 52.037 -0.002 0.000 0.656 143 A CB -0.338 18.660 19.000 -0.002 0.000 0.800 143 A HN 0.490 nan 8.150 nan 0.000 0.453 144 S N -0.271 115.428 115.700 -0.002 0.000 2.535 144 S HA 0.122 4.592 4.470 0.000 0.000 0.214 144 S C 1.121 175.721 174.600 -0.001 0.000 0.980 144 S CA 0.443 58.642 58.200 -0.002 0.000 0.907 144 S CB -0.730 62.469 63.200 -0.003 0.000 0.790 144 S HN 0.749 nan 8.310 nan 0.000 0.510 145 S N 0.000 115.699 115.700 -0.001 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 145 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517