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 1yl4_1_O DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 0.000 0.000 0.726 6 T N -1.889 112.665 114.554 0.000 0.000 2.944 6 T HA 0.474 4.824 4.350 0.000 0.000 0.284 6 T C 1.387 176.087 174.700 0.000 0.000 1.010 6 T CA -0.844 61.256 62.100 0.000 0.000 1.025 6 T CB 0.754 69.622 68.868 0.000 0.000 1.079 6 T HN 0.205 nan 8.240 nan 0.000 0.516 7 I N 1.538 122.108 120.570 -0.000 0.000 2.142 7 I HA -0.127 4.043 4.170 0.000 0.000 0.240 7 I C 2.312 178.429 176.117 0.000 0.000 1.078 7 I CA 1.276 62.576 61.300 -0.000 0.000 1.343 7 I CB -1.824 36.176 38.000 -0.000 0.000 1.046 7 I HN 0.647 nan 8.210 nan 0.000 0.405 8 N N 0.989 119.689 118.700 0.000 0.000 2.069 8 N HA -0.210 4.530 4.740 0.000 0.000 0.191 8 N C 1.837 177.347 175.510 0.000 0.000 1.031 8 N CA 1.271 54.321 53.050 0.000 0.000 0.852 8 N CB -0.430 38.057 38.487 0.000 0.000 1.018 8 N HN 0.478 nan 8.380 nan 0.000 0.423 9 Q N 0.411 120.211 119.800 0.000 0.000 1.985 9 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 9 Q C 2.245 178.245 176.000 0.000 0.000 0.996 9 Q CA 1.235 57.038 55.803 0.000 0.000 0.851 9 Q CB -0.452 28.286 28.738 0.000 0.000 0.921 9 Q HN 0.306 nan 8.270 nan 0.000 0.418 10 L N 0.140 121.363 121.223 0.000 0.000 2.030 10 L HA -0.341 3.999 4.340 0.000 0.000 0.222 10 L C 2.414 179.284 176.870 0.000 0.000 1.082 10 L CA 1.413 56.254 54.840 0.000 0.000 0.785 10 L CB -1.010 41.049 42.059 0.000 0.000 0.895 10 L HN 0.139 nan 8.230 nan 0.000 0.439 11 V N -0.531 119.383 119.914 0.000 0.000 2.220 11 V HA -0.417 3.703 4.120 0.000 0.000 0.250 11 V C 2.591 178.685 176.094 0.000 0.000 1.053 11 V CA 2.399 64.699 62.300 0.000 0.000 1.019 11 V CB -0.682 31.141 31.823 0.000 0.000 0.646 11 V HN 0.401 nan 8.190 nan 0.000 0.455 12 R N -0.481 120.019 120.500 0.000 0.000 2.097 12 R HA -0.214 4.126 4.340 0.000 0.000 0.236 12 R C 2.449 178.749 176.300 0.000 0.000 1.135 12 R CA 2.256 58.356 56.100 0.000 0.000 0.934 12 R CB -0.244 30.056 30.300 0.000 0.000 0.846 12 R HN 0.418 nan 8.270 nan 0.000 0.431 13 K N -1.202 119.198 120.400 0.000 0.000 2.211 13 K HA 0.096 4.416 4.320 0.000 0.000 0.201 13 K C 0.796 177.396 176.600 0.000 0.000 1.052 13 K CA 0.583 56.870 56.287 0.000 0.000 0.973 13 K CB 0.514 33.014 32.500 0.000 0.000 0.766 13 K HN 0.415 nan 8.250 nan 0.000 0.466 14 G N 1.094 109.894 108.800 0.000 0.000 2.539 14 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 14 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 14 G C -0.883 174.017 174.900 0.000 0.000 1.233 14 G CA -0.247 44.854 45.100 0.000 0.000 0.936 14 G HN 0.246 nan 8.290 nan 0.000 0.571 15 R N 0.287 120.787 120.500 0.000 0.000 2.512 15 R HA 0.341 4.681 4.340 0.000 0.000 0.291 15 R C -0.354 175.946 176.300 0.000 0.000 1.097 15 R CA -0.685 55.415 56.100 0.000 0.000 0.940 15 R CB 1.992 32.292 30.300 0.000 0.000 1.198 15 R HN 0.774 nan 8.270 nan 0.000 0.429 16 E N 3.214 123.414 120.200 0.001 0.000 2.398 16 E HA 0.053 4.403 4.350 0.000 0.000 0.263 16 E C -0.307 176.293 176.600 0.001 0.000 1.046 16 E CA -0.122 56.278 56.400 0.001 0.000 0.908 16 E CB 0.890 30.590 29.700 0.001 0.000 0.963 16 E HN 0.174 nan 8.360 nan 0.000 0.431 17 K N 1.763 122.164 120.400 0.001 0.000 2.230 17 K HA 0.037 4.357 4.320 0.000 0.000 0.253 17 K C 0.781 177.382 176.600 0.001 0.000 1.008 17 K CA -0.320 55.967 56.287 0.000 0.000 0.910 17 K CB 1.051 33.551 32.500 0.000 0.000 0.994 17 K HN 0.370 nan 8.250 nan 0.000 0.495 18 V N 1.053 120.967 119.914 0.000 0.000 2.231 18 V HA 0.008 4.128 4.120 0.000 0.000 0.170 18 V C 0.556 176.651 176.094 0.001 0.000 0.905 18 V CA 0.307 62.607 62.300 0.001 0.000 1.206 18 V CB -0.371 31.451 31.823 -0.000 0.000 0.736 18 V HN 0.949 nan 8.190 nan 0.000 0.453 19 R N 0.154 120.654 120.500 0.001 0.000 6.887 19 R HA -0.051 4.289 4.340 0.000 0.000 0.262 19 R C -1.175 175.126 176.300 0.002 0.000 0.791 19 R CA -0.211 55.890 56.100 0.002 0.000 1.714 19 R CB -0.347 29.955 30.300 0.003 0.000 1.334 19 R HN 0.670 nan 8.270 nan 0.000 0.826 20 K N 4.605 125.005 120.400 0.001 0.000 2.349 20 K HA 0.120 4.440 4.320 0.000 0.000 0.288 20 K C -0.017 176.585 176.600 0.004 0.000 1.058 20 K CA -0.007 56.281 56.287 0.001 0.000 0.953 20 K CB 0.806 33.305 32.500 -0.002 0.000 0.997 20 K HN 0.323 nan 8.250 nan 0.000 0.477 21 K N 2.178 122.582 120.400 0.006 0.000 2.751 21 K HA 0.022 4.342 4.320 0.000 0.000 0.252 21 K C -0.252 176.357 176.600 0.014 0.000 1.277 21 K CA -0.213 56.081 56.287 0.011 0.000 1.226 21 K CB 0.302 32.809 32.500 0.012 0.000 1.658 21 K HN 0.564 nan 8.250 nan 0.000 0.303 22 S N 1.534 117.242 115.700 0.012 0.000 4.662 22 S HA -0.185 4.285 4.470 0.000 0.000 0.519 22 S C 0.931 175.540 174.600 0.015 0.000 0.794 22 S CA 0.307 58.515 58.200 0.013 0.000 1.208 22 S CB -0.084 63.130 63.200 0.024 0.000 2.250 22 S HN 0.545 nan 8.310 nan 0.000 0.327 23 K N 3.276 123.673 120.400 -0.005 0.000 2.569 23 K HA 0.352 4.672 4.320 0.000 0.000 0.193 23 K C -0.471 176.108 176.600 -0.035 0.000 1.026 23 K CA 0.270 56.545 56.287 -0.019 0.000 1.093 23 K CB 0.180 32.656 32.500 -0.040 0.000 0.849 23 K HN 0.428 nan 8.250 nan 0.000 0.509 24 V N 1.231 121.150 119.914 0.008 0.000 2.766 24 V HA 0.177 4.297 4.120 0.000 0.000 0.286 24 V C -2.730 173.457 176.094 0.155 0.000 1.237 24 V CA -1.075 61.267 62.300 0.070 0.000 0.934 24 V CB 2.216 33.963 31.823 -0.127 0.000 1.068 24 V HN 0.043 nan 8.190 nan 0.000 0.451 25 P HA 0.314 nan 4.420 nan 0.000 0.208 25 P C 0.615 177.961 177.300 0.077 0.000 1.837 25 P CA -0.130 63.056 63.100 0.144 0.000 0.953 25 P CB 0.763 32.583 31.700 0.201 0.000 1.870 26 A N 1.307 124.222 122.820 0.158 0.000 2.208 26 A HA 0.056 4.376 4.320 0.000 0.000 0.202 26 A C 0.717 178.195 177.584 -0.176 0.000 1.327 26 A CA 0.151 52.236 52.037 0.079 0.000 0.930 26 A CB -1.628 17.526 19.000 0.256 0.000 0.757 26 A HN 0.475 nan 8.150 nan 0.000 0.507 27 L N -2.953 118.101 121.223 -0.282 0.000 0.622 27 L HA -0.348 3.992 4.340 0.000 0.000 0.357 27 L C 0.948 177.718 176.870 -0.167 0.000 1.005 27 L CA 1.551 56.162 54.840 -0.383 0.000 1.222 27 L CB -0.778 40.889 42.059 -0.654 0.000 0.023 27 L HN 0.752 nan 8.230 nan 0.000 0.106 28 K N 1.893 122.233 120.400 -0.100 0.000 6.037 28 K HA -0.335 3.985 4.320 0.000 0.000 0.421 28 K C 1.277 177.850 176.600 -0.046 0.000 0.497 28 K CA 2.336 58.588 56.287 -0.059 0.000 1.749 28 K CB -1.737 30.723 32.500 -0.066 0.000 1.119 28 K HN 2.292 nan 8.250 nan 0.000 0.698 29 G N 0.472 109.242 108.800 -0.050 0.000 2.217 29 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 29 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 29 G C 0.454 175.316 174.900 -0.063 0.000 0.990 29 G CA 0.845 45.923 45.100 -0.035 0.000 0.627 29 G HN 1.074 nan 8.290 nan 0.000 0.522 30 A N 1.170 123.945 122.820 -0.075 0.000 2.611 30 A HA 0.396 4.716 4.320 0.000 0.000 0.259 30 A C 0.212 177.687 177.584 -0.181 0.000 1.177 30 A CA 1.253 53.227 52.037 -0.104 0.000 0.906 30 A CB -0.270 18.683 19.000 -0.079 0.000 1.095 30 A HN 0.289 nan 8.150 nan 0.000 0.530 31 P HA 0.032 nan 4.420 nan 0.000 0.210 31 P C -0.287 176.432 177.300 -0.970 0.000 1.191 31 P CA 1.233 63.914 63.100 -0.698 0.000 0.917 31 P CB 0.006 31.336 31.700 -0.617 0.000 0.778 32 F N -2.778 117.179 119.950 0.011 0.000 2.581 32 F HA 0.514 5.041 4.527 0.000 0.000 0.311 32 F C 0.343 176.157 175.800 0.024 0.000 1.113 32 F CA -1.024 56.984 58.000 0.014 0.000 0.935 32 F CB 1.323 40.314 39.000 -0.014 0.000 1.232 32 F HN -0.407 nan 8.300 nan 0.000 0.445 33 R N 1.770 122.395 120.500 0.208 0.000 2.536 33 R HA 0.646 4.986 4.340 0.000 0.000 0.279 33 R C -0.654 175.749 176.300 0.172 0.000 1.001 33 R CA -0.710 55.456 56.100 0.109 0.000 1.027 33 R CB 1.277 31.568 30.300 -0.014 0.000 1.096 33 R HN 0.800 nan 8.270 nan 0.000 0.502 34 R N 1.434 122.028 120.500 0.158 0.000 2.664 34 R HA 0.759 5.099 4.340 0.000 0.000 0.286 34 R C -0.954 175.374 176.300 0.045 0.000 0.967 34 R CA -0.380 55.838 56.100 0.196 0.000 0.933 34 R CB 1.589 31.963 30.300 0.123 0.000 1.146 34 R HN 0.784 nan 8.270 nan 0.000 0.468 35 G N 1.060 109.875 108.800 0.024 0.000 2.441 35 G HA2 0.331 4.291 3.960 0.000 0.000 0.294 35 G HA3 0.331 4.291 3.960 0.000 0.000 0.294 35 G C -1.745 173.135 174.900 -0.032 0.000 1.393 35 G CA -0.657 44.431 45.100 -0.021 0.000 0.796 35 G HN 0.445 nan 8.290 nan 0.000 0.494 36 V N -0.490 119.394 119.914 -0.049 0.000 2.539 36 V HA 0.450 4.570 4.120 0.000 0.000 0.292 36 V C 0.062 176.114 176.094 -0.069 0.000 1.045 36 V CA -0.609 61.650 62.300 -0.069 0.000 0.945 36 V CB 1.318 33.077 31.823 -0.106 0.000 0.993 36 V HN 0.907 nan 8.190 nan 0.000 0.464 37 C N 2.709 121.965 119.300 -0.073 0.000 2.239 37 C HA 0.313 4.773 4.460 0.000 0.000 0.323 37 C C 1.845 176.781 174.990 -0.089 0.000 1.205 37 C CA -0.318 58.657 59.018 -0.071 0.000 1.584 37 C CB -0.117 27.586 27.740 -0.062 0.000 2.201 37 C HN 1.011 nan 8.230 nan 0.000 0.475 38 T N 1.699 116.202 114.554 -0.085 0.000 2.995 38 T HA 0.053 4.403 4.350 0.000 0.000 0.269 38 T C 0.427 175.092 174.700 -0.058 0.000 1.091 38 T CA 1.248 63.297 62.100 -0.085 0.000 1.128 38 T CB 0.014 68.843 68.868 -0.065 0.000 0.891 38 T HN 0.616 nan 8.240 nan 0.000 0.492 39 V N 0.465 120.349 119.914 -0.050 0.000 2.950 39 V HA 0.363 4.483 4.120 0.000 0.000 0.295 39 V C -0.690 175.375 176.094 -0.048 0.000 1.297 39 V CA -0.977 61.301 62.300 -0.038 0.000 0.962 39 V CB 2.432 34.239 31.823 -0.027 0.000 1.081 39 V HN -0.078 nan 8.190 nan 0.000 0.432 40 V N 3.746 123.633 119.914 -0.045 0.000 2.699 40 V HA 0.344 4.464 4.120 0.000 0.000 0.311 40 V C 0.635 176.709 176.094 -0.032 0.000 1.160 40 V CA -0.237 62.023 62.300 -0.068 0.000 1.313 40 V CB 0.362 32.134 31.823 -0.085 0.000 1.553 40 V HN 0.845 nan 8.190 nan 0.000 0.630 41 R N 0.381 120.866 120.500 -0.025 0.000 2.828 41 R HA 0.476 4.816 4.340 0.000 0.000 0.270 41 R C -0.086 176.210 176.300 -0.006 0.000 1.244 41 R CA 0.154 56.248 56.100 -0.009 0.000 1.143 41 R CB 1.032 31.327 30.300 -0.008 0.000 1.128 41 R HN 0.406 nan 8.270 nan 0.000 0.587 42 T N -0.279 114.276 114.554 0.001 0.000 2.883 42 T HA 0.568 4.918 4.350 0.000 0.000 0.301 42 T C -1.684 173.021 174.700 0.009 0.000 1.158 42 T CA -0.577 61.524 62.100 0.002 0.000 1.007 42 T CB 1.558 70.434 68.868 0.013 0.000 1.186 42 T HN 0.278 nan 8.240 nan 0.000 0.499 43 V N 1.632 121.555 119.914 0.015 0.000 3.114 43 V HA 0.563 4.683 4.120 0.000 0.000 0.308 43 V C -0.078 176.042 176.094 0.042 0.000 1.168 43 V CA -0.909 61.408 62.300 0.030 0.000 1.015 43 V CB 2.534 34.380 31.823 0.038 0.000 1.050 43 V HN 0.987 nan 8.190 nan 0.000 0.433 44 T N 3.879 118.457 114.554 0.039 0.000 2.909 44 T HA 0.467 4.817 4.350 0.000 0.000 0.286 44 T C -2.482 172.247 174.700 0.050 0.000 1.002 44 T CA -0.815 61.309 62.100 0.041 0.000 1.074 44 T CB 1.540 70.427 68.868 0.031 0.000 0.984 44 T HN 0.440 nan 8.240 nan 0.000 0.495 45 P HA 0.266 nan 4.420 nan 0.000 0.274 45 P C 0.035 177.359 177.300 0.041 0.000 1.237 45 P CA -0.617 62.515 63.100 0.054 0.000 0.793 45 P CB 0.686 32.418 31.700 0.054 0.000 0.977 46 K N 1.300 121.724 120.400 0.040 0.000 2.273 46 K HA 0.095 4.415 4.320 0.000 0.000 0.240 46 K C 1.301 177.916 176.600 0.025 0.000 1.056 46 K CA -0.265 56.041 56.287 0.031 0.000 0.910 46 K CB 0.156 32.674 32.500 0.031 0.000 1.196 46 K HN 0.236 nan 8.250 nan 0.000 0.509 47 K N -0.416 119.996 120.400 0.020 0.000 2.250 47 K HA -0.249 4.071 4.320 0.000 0.000 0.217 47 K C -1.179 175.431 176.600 0.016 0.000 1.010 47 K CA 2.103 58.400 56.287 0.016 0.000 0.937 47 K CB -1.327 31.181 32.500 0.013 0.000 0.892 47 K HN 0.573 nan 8.250 nan 0.000 0.481 48 P HA 0.161 nan 4.420 nan 0.000 0.338 48 P C -0.986 176.327 177.300 0.020 0.000 1.273 48 P CA -0.649 62.461 63.100 0.016 0.000 0.778 48 P CB 0.319 32.028 31.700 0.014 0.000 1.452 49 N N -0.639 118.072 118.700 0.020 0.000 1.586 49 N HA -0.109 4.631 4.740 0.000 0.000 0.398 49 N C -0.146 175.382 175.510 0.030 0.000 1.129 49 N CA 1.092 54.156 53.050 0.024 0.000 0.823 49 N CB -0.621 37.881 38.487 0.025 0.000 0.954 49 N HN 0.584 nan 8.380 nan 0.000 0.546 50 S N -0.723 114.994 115.700 0.030 0.000 2.677 50 S HA 0.898 5.368 4.470 0.000 0.000 0.283 50 S C -0.820 173.801 174.600 0.035 0.000 1.159 50 S CA -0.060 58.160 58.200 0.033 0.000 1.001 50 S CB 1.866 65.082 63.200 0.026 0.000 1.032 50 S HN 1.096 nan 8.310 nan 0.000 0.487 51 A N 2.772 125.618 122.820 0.043 0.000 2.490 51 A HA 0.565 4.885 4.320 0.000 0.000 0.292 51 A C -1.720 175.893 177.584 0.048 0.000 1.047 51 A CA -1.011 51.051 52.037 0.042 0.000 0.632 51 A CB 0.328 19.354 19.000 0.043 0.000 1.323 51 A HN 0.970 nan 8.150 nan 0.000 0.448 52 L N 1.292 122.539 121.223 0.040 0.000 2.295 52 L HA 0.453 4.793 4.340 0.000 0.000 0.288 52 L C 0.276 177.169 176.870 0.038 0.000 1.079 52 L CA -0.486 54.374 54.840 0.035 0.000 0.830 52 L CB 0.126 42.198 42.059 0.022 0.000 1.200 52 L HN 0.588 nan 8.230 nan 0.000 0.438 53 R N 2.276 122.805 120.500 0.047 0.000 2.441 53 R HA 0.242 4.582 4.340 0.000 0.000 0.284 53 R C -0.399 175.836 176.300 -0.108 0.000 1.070 53 R CA -0.574 55.538 56.100 0.020 0.000 1.047 53 R CB 0.518 30.899 30.300 0.135 0.000 1.016 53 R HN 0.203 nan 8.270 nan 0.000 0.477 54 K N 1.773 122.032 120.400 -0.236 0.000 2.292 54 K HA 0.215 4.535 4.320 0.000 0.000 0.290 54 K C -0.784 175.623 176.600 -0.322 0.000 1.083 54 K CA -0.104 56.086 56.287 -0.162 0.000 0.918 54 K CB 0.725 33.229 32.500 0.007 0.000 1.089 54 K HN 0.245 nan 8.250 nan 0.000 0.473 55 V N 2.396 122.210 119.914 -0.166 0.000 2.439 55 V HA 0.633 4.753 4.120 0.000 0.000 0.282 55 V C 0.063 176.101 176.094 -0.094 0.000 1.039 55 V CA -1.008 61.216 62.300 -0.126 0.000 0.913 55 V CB 1.408 33.198 31.823 -0.054 0.000 0.983 55 V HN 0.764 nan 8.190 nan 0.000 0.460 56 A N 5.180 127.957 122.820 -0.071 0.000 2.342 56 A HA 0.770 5.090 4.320 0.000 0.000 0.323 56 A C -0.387 177.177 177.584 -0.033 0.000 1.125 56 A CA -0.816 51.185 52.037 -0.060 0.000 0.785 56 A CB 0.998 19.965 19.000 -0.055 0.000 1.221 56 A HN 0.796 nan 8.150 nan 0.000 0.463 57 K N 1.494 121.870 120.400 -0.039 0.000 2.274 57 K HA 0.660 4.980 4.320 0.000 0.000 0.262 57 K C -1.351 175.225 176.600 -0.040 0.000 0.961 57 K CA -0.537 55.731 56.287 -0.031 0.000 0.833 57 K CB 2.224 34.706 32.500 -0.030 0.000 1.102 57 K HN 0.408 nan 8.250 nan 0.000 0.436 58 V N 2.182 122.073 119.914 -0.038 0.000 2.925 58 V HA 0.388 4.508 4.120 0.000 0.000 0.311 58 V C -0.871 175.201 176.094 -0.037 0.000 1.104 58 V CA -1.020 61.255 62.300 -0.042 0.000 0.954 58 V CB 2.199 34.000 31.823 -0.037 0.000 1.022 58 V HN 0.646 nan 8.190 nan 0.000 0.427 59 R N 4.221 124.698 120.500 -0.038 0.000 2.229 59 R HA 0.682 5.022 4.340 0.000 0.000 0.328 59 R C -1.045 175.242 176.300 -0.022 0.000 1.009 59 R CA -0.280 55.806 56.100 -0.023 0.000 0.864 59 R CB 0.447 30.725 30.300 -0.038 0.000 1.085 59 R HN 0.564 nan 8.270 nan 0.000 0.453 60 L N 2.478 123.697 121.223 -0.008 0.000 2.313 60 L HA 0.535 4.875 4.340 0.000 0.000 0.268 60 L C 0.037 176.899 176.870 -0.012 0.000 1.010 60 L CA -0.992 53.832 54.840 -0.025 0.000 0.814 60 L CB 0.742 42.761 42.059 -0.066 0.000 1.304 60 L HN 0.707 nan 8.230 nan 0.000 0.441 61 T N -0.799 113.742 114.554 -0.022 0.000 2.972 61 T HA 0.297 4.647 4.350 0.000 0.000 0.245 61 T C 0.739 175.427 174.700 -0.019 0.000 0.977 61 T CA 0.139 62.229 62.100 -0.015 0.000 1.266 61 T CB -0.424 68.434 68.868 -0.017 0.000 0.985 61 T HN 0.724 nan 8.240 nan 0.000 0.605 62 S N 0.584 116.303 115.700 0.032 0.000 2.138 62 S HA 0.390 4.860 4.470 0.000 0.000 0.214 62 S C 1.552 176.311 174.600 0.264 0.000 0.829 62 S CA -0.230 58.033 58.200 0.104 0.000 1.385 62 S CB -0.155 63.014 63.200 -0.050 0.000 0.905 62 S HN 1.257 nan 8.310 nan 0.000 0.374 63 G N 0.803 109.704 108.800 0.169 0.000 2.157 63 G HA2 -0.234 3.726 3.960 0.000 0.000 0.239 63 G HA3 -0.234 3.726 3.960 0.000 0.000 0.239 63 G C -0.276 174.675 174.900 0.086 0.000 0.982 63 G CA 0.163 45.321 45.100 0.096 0.000 0.650 63 G HN 0.436 nan 8.290 nan 0.000 0.527 64 Y N 0.295 120.566 120.300 -0.048 0.000 2.488 64 Y HA 0.672 5.222 4.550 0.000 0.000 0.325 64 Y C 0.367 176.226 175.900 -0.068 0.000 1.204 64 Y CA -1.044 57.020 58.100 -0.059 0.000 1.229 64 Y CB 1.627 40.040 38.460 -0.079 0.000 1.274 64 Y HN 0.169 nan 8.280 nan 0.000 0.493 65 E N 0.433 120.688 120.200 0.091 0.000 2.313 65 E HA 0.600 4.950 4.350 0.000 0.000 0.280 65 E C -1.541 175.064 176.600 0.008 0.000 0.898 65 E CA -0.557 55.855 56.400 0.020 0.000 0.803 65 E CB 1.569 31.265 29.700 -0.006 0.000 1.286 65 E HN 0.370 nan 8.360 nan 0.000 0.401 66 V N -1.163 118.740 119.914 -0.018 0.000 3.181 66 V HA 0.816 4.936 4.120 0.000 0.000 0.307 66 V C -0.358 175.729 176.094 -0.012 0.000 1.310 66 V CA -1.263 61.027 62.300 -0.016 0.000 1.067 66 V CB 1.835 33.634 31.823 -0.039 0.000 1.081 66 V HN 0.644 nan 8.190 nan 0.000 0.453 67 T N -0.846 113.720 114.554 0.021 0.000 2.824 67 T HA 0.917 5.267 4.350 0.000 0.000 0.280 67 T C -0.278 174.461 174.700 0.065 0.000 0.995 67 T CA -0.017 62.103 62.100 0.033 0.000 1.009 67 T CB 1.407 70.302 68.868 0.045 0.000 0.955 67 T HN 1.822 nan 8.240 nan 0.000 0.452 68 A N 2.117 124.971 122.820 0.057 0.000 2.515 68 A HA 0.631 4.951 4.320 0.000 0.000 0.298 68 A C -1.394 176.265 177.584 0.125 0.000 1.059 68 A CA -0.994 51.094 52.037 0.086 0.000 0.698 68 A CB 1.072 20.115 19.000 0.071 0.000 1.289 68 A HN 0.838 nan 8.150 nan 0.000 0.404 69 Y N 1.532 121.880 120.300 0.080 0.000 2.526 69 Y HA 0.395 4.945 4.550 0.000 0.000 0.330 69 Y C 0.249 176.217 175.900 0.114 0.000 1.156 69 Y CA 0.457 58.636 58.100 0.132 0.000 1.419 69 Y CB 0.393 38.993 38.460 0.233 0.000 1.250 69 Y HN 0.469 nan 8.280 nan 0.000 0.540 70 I N 9.101 129.570 120.570 -0.168 0.000 2.304 70 I HA 0.314 4.484 4.170 0.000 0.000 0.291 70 I C -2.343 173.773 176.117 -0.002 0.000 1.018 70 I CA -1.817 59.449 61.300 -0.056 0.000 1.260 70 I CB 0.927 38.877 38.000 -0.085 0.000 1.390 70 I HN 0.415 nan 8.210 nan 0.000 0.475 71 P HA 0.537 nan 4.420 nan 0.000 0.288 71 P C -0.539 176.848 177.300 0.146 0.000 1.300 71 P CA -0.728 62.484 63.100 0.187 0.000 0.910 71 P CB 2.480 34.176 31.700 -0.006 0.000 1.256 72 G N 1.689 110.630 108.800 0.234 0.000 3.238 72 G HA2 -0.111 3.849 3.960 0.000 0.000 0.684 72 G HA3 -0.111 3.849 3.960 0.000 0.000 0.684 72 G C 0.650 175.609 174.900 0.099 0.000 1.156 72 G CA -0.416 44.810 45.100 0.209 0.000 1.048 72 G HN 0.402 nan 8.290 nan 0.000 0.462 73 E N -0.371 119.875 120.200 0.077 0.000 2.451 73 E HA -0.282 4.068 4.350 0.000 0.000 0.241 73 E C 1.571 178.116 176.600 -0.093 0.000 1.139 73 E CA 2.660 59.062 56.400 0.004 0.000 1.034 73 E CB -0.453 29.250 29.700 0.005 0.000 0.867 73 E HN 1.758 nan 8.360 nan 0.000 0.459 74 G N -1.409 107.320 108.800 -0.119 0.000 2.788 74 G HA2 0.624 4.584 3.960 0.000 0.000 0.293 74 G HA3 0.624 4.584 3.960 0.000 0.000 0.293 74 G C -0.370 174.393 174.900 -0.229 0.000 1.392 74 G CA -0.107 44.827 45.100 -0.277 0.000 0.810 74 G HN 0.325 nan 8.290 nan 0.000 0.508 75 H N -2.285 116.792 119.070 0.011 0.000 4.521 75 H HA 0.425 4.981 4.556 0.000 0.000 0.386 75 H C -0.208 175.125 175.328 0.009 0.000 1.220 75 H CA -0.060 55.994 56.048 0.010 0.000 0.707 75 H CB 0.170 29.934 29.762 0.003 0.000 1.255 75 H HN 0.659 nan 8.280 nan 0.000 0.732 76 N N 0.585 119.476 118.700 0.318 0.000 3.684 76 N HA 0.212 4.952 4.740 0.000 0.000 0.318 76 N C -1.218 174.267 175.510 -0.043 0.000 1.127 76 N CA 0.014 53.140 53.050 0.127 0.000 0.674 76 N CB 1.767 40.298 38.487 0.073 0.000 3.706 76 N HN 0.592 nan 8.380 nan 0.000 0.477 77 L N -0.216 120.970 121.223 -0.061 0.000 0.585 77 L HA -0.193 4.147 4.340 0.000 0.000 0.356 77 L C -0.984 175.840 176.870 -0.077 0.000 1.005 77 L CA 0.227 54.994 54.840 -0.121 0.000 1.223 77 L CB -0.892 40.980 42.059 -0.311 0.000 0.030 77 L HN 0.879 nan 8.230 nan 0.000 0.093 78 Q N -0.306 119.468 119.800 -0.044 0.000 2.919 78 Q HA 0.272 4.612 4.340 0.000 0.000 0.323 78 Q C -0.115 175.895 176.000 0.016 0.000 0.829 78 Q CA -0.536 55.264 55.803 -0.005 0.000 0.803 78 Q CB 1.232 29.986 28.738 0.027 0.000 1.423 78 Q HN 0.598 nan 8.270 nan 0.000 0.478 79 E N 0.256 120.496 120.200 0.066 0.000 2.020 79 E HA -0.240 4.110 4.350 0.000 0.000 0.229 79 E C -0.040 176.528 176.600 -0.053 0.000 1.022 79 E CA 1.870 58.295 56.400 0.041 0.000 0.903 79 E CB -0.244 29.619 29.700 0.271 0.000 0.812 79 E HN 0.424 nan 8.360 nan 0.000 0.529 80 H N -0.153 118.903 119.070 -0.023 0.000 3.001 80 H HA 0.295 4.851 4.556 0.000 0.000 0.248 80 H C -0.884 174.428 175.328 -0.026 0.000 1.663 80 H CA -0.161 55.873 56.048 -0.024 0.000 1.258 80 H CB -0.199 29.550 29.762 -0.022 0.000 1.547 80 H HN -0.126 nan 8.280 nan 0.000 0.557 81 S N 0.827 116.559 115.700 0.053 0.000 2.596 81 S HA 0.418 4.888 4.470 0.000 0.000 0.318 81 S C 0.369 174.969 174.600 -0.001 0.000 1.097 81 S CA -0.810 57.406 58.200 0.026 0.000 1.080 81 S CB 1.635 64.844 63.200 0.014 0.000 0.991 81 S HN 0.141 nan 8.310 nan 0.000 0.471 82 V N 3.089 123.001 119.914 -0.003 0.000 3.513 82 V HA 0.809 4.929 4.120 0.000 0.000 0.297 82 V C 0.576 176.698 176.094 0.047 0.000 1.058 82 V CA -0.333 61.959 62.300 -0.014 0.000 1.003 82 V CB 1.509 33.279 31.823 -0.089 0.000 1.236 82 V HN 0.716 nan 8.190 nan 0.000 0.436 83 V N -0.283 119.706 119.914 0.125 0.000 3.322 83 V HA 0.468 4.588 4.120 0.000 0.000 0.289 83 V C -2.299 174.009 176.094 0.358 0.000 1.908 83 V CA -0.225 62.222 62.300 0.246 0.000 0.962 83 V CB 1.660 33.540 31.823 0.095 0.000 1.131 83 V HN 0.842 nan 8.190 nan 0.000 0.480 84 L N 1.373 122.705 121.223 0.182 0.000 2.409 84 L HA 0.761 5.101 4.340 0.000 0.000 0.262 84 L C -1.115 175.779 176.870 0.041 0.000 0.992 84 L CA -0.441 54.465 54.840 0.111 0.000 0.817 84 L CB 1.784 43.789 42.059 -0.090 0.000 1.350 84 L HN 0.782 nan 8.230 nan 0.000 0.411 85 I N 3.634 124.265 120.570 0.101 0.000 2.359 85 I HA 0.393 4.563 4.170 0.000 0.000 0.294 85 I C 0.688 176.966 176.117 0.268 0.000 0.987 85 I CA -0.382 61.005 61.300 0.145 0.000 1.225 85 I CB 1.131 39.199 38.000 0.113 0.000 1.366 85 I HN 0.858 nan 8.210 nan 0.000 0.466 86 R N 5.560 126.236 120.500 0.292 0.000 2.437 86 R HA 0.431 4.771 4.340 0.000 0.000 0.257 86 R C 0.758 177.278 176.300 0.367 0.000 0.927 86 R CA 0.250 56.612 56.100 0.436 0.000 1.078 86 R CB -0.007 30.448 30.300 0.258 0.000 1.161 86 R HN 0.673 nan 8.270 nan 0.000 0.529 87 G N 0.163 109.175 108.800 0.354 0.000 2.909 87 G HA2 0.106 4.066 3.960 0.000 0.000 0.385 87 G HA3 0.106 4.066 3.960 0.000 0.000 0.385 87 G C 0.236 175.234 174.900 0.162 0.000 1.436 87 G CA -0.120 45.099 45.100 0.199 0.000 0.949 87 G HN 0.990 nan 8.290 nan 0.000 0.556 88 G N -1.410 107.260 108.800 -0.217 0.000 2.361 88 G HA2 0.481 4.441 3.960 0.000 0.000 0.331 88 G HA3 0.481 4.441 3.960 0.000 0.000 0.331 88 G C -0.169 174.611 174.900 -0.201 0.000 1.324 88 G CA 0.286 45.413 45.100 0.045 0.000 0.984 88 G HN 0.833 nan 8.290 nan 0.000 0.586 89 R N -1.822 118.672 120.500 -0.010 0.000 2.596 89 R HA 0.772 5.112 4.340 0.000 0.000 0.216 89 R C -0.229 176.135 176.300 0.107 0.000 1.348 89 R CA -0.266 55.814 56.100 -0.033 0.000 1.009 89 R CB 0.634 30.907 30.300 -0.045 0.000 1.947 89 R HN 0.646 nan 8.270 nan 0.000 0.526 90 V N 1.515 121.448 119.914 0.032 0.000 4.346 90 V HA 0.001 4.121 4.120 0.000 0.000 0.603 90 V C 0.360 176.446 176.094 -0.013 0.000 1.862 90 V CA -0.430 61.866 62.300 -0.006 0.000 2.819 90 V CB 0.875 32.712 31.823 0.023 0.000 0.917 90 V HN 0.722 nan 8.190 nan 0.000 0.608 91 K N 1.971 122.363 120.400 -0.013 0.000 2.450 91 K HA -0.294 4.026 4.320 0.000 0.000 0.201 91 K C 1.178 177.780 176.600 0.003 0.000 1.034 91 K CA 2.665 58.949 56.287 -0.006 0.000 0.934 91 K CB -0.137 32.356 32.500 -0.011 0.000 0.757 91 K HN 0.641 nan 8.250 nan 0.000 0.508 92 D N -0.397 120.005 120.400 0.003 0.000 2.328 92 D HA 0.082 4.722 4.640 0.000 0.000 0.221 92 D C -0.401 175.928 176.300 0.048 0.000 1.072 92 D CA 0.274 54.287 54.000 0.022 0.000 0.850 92 D CB 0.099 40.910 40.800 0.019 0.000 0.922 92 D HN 0.390 nan 8.370 nan 0.000 0.516 93 L N -3.139 118.117 121.223 0.056 0.000 2.847 93 L HA 0.478 4.818 4.340 0.000 0.000 0.243 93 L C -2.841 174.069 176.870 0.067 0.000 0.978 93 L CA -1.719 53.164 54.840 0.071 0.000 1.030 93 L CB 0.664 42.791 42.059 0.113 0.000 1.351 93 L HN -0.355 nan 8.230 nan 0.000 0.512 94 P HA 0.103 nan 4.420 nan 0.000 0.272 94 P C 1.236 178.568 177.300 0.053 0.000 1.210 94 P CA 1.896 65.022 63.100 0.043 0.000 0.789 94 P CB 0.609 32.329 31.700 0.033 0.000 0.849 95 G N -1.092 107.739 108.800 0.052 0.000 2.417 95 G HA2 -0.273 3.687 3.960 0.000 0.000 0.233 95 G HA3 -0.273 3.687 3.960 0.000 0.000 0.233 95 G C 0.051 174.999 174.900 0.081 0.000 1.103 95 G CA 0.238 45.375 45.100 0.062 0.000 0.647 95 G HN 0.632 nan 8.290 nan 0.000 0.512 96 V N 0.884 120.850 119.914 0.086 0.000 2.529 96 V HA 0.559 4.679 4.120 0.000 0.000 0.292 96 V C 1.271 177.396 176.094 0.051 0.000 1.028 96 V CA 1.274 63.634 62.300 0.100 0.000 1.074 96 V CB 1.280 33.191 31.823 0.147 0.000 0.958 96 V HN 0.539 nan 8.190 nan 0.000 0.481 97 R N 2.225 122.767 120.500 0.069 0.000 2.539 97 R HA 0.296 4.636 4.340 0.000 0.000 0.342 97 R C -0.855 175.187 176.300 -0.429 0.000 0.941 97 R CA -0.094 55.957 56.100 -0.082 0.000 1.146 97 R CB 0.742 31.090 30.300 0.079 0.000 1.541 97 R HN 0.718 nan 8.270 nan 0.000 0.525 98 Y N -1.498 118.607 120.300 -0.325 0.000 2.705 98 Y HA 0.415 4.965 4.550 0.000 0.000 0.332 98 Y C -0.801 174.670 175.900 -0.715 0.000 1.221 98 Y CA -1.143 56.665 58.100 -0.487 0.000 1.059 98 Y CB 1.231 39.585 38.460 -0.177 0.000 1.298 98 Y HN 0.025 nan 8.280 nan 0.000 0.459 99 H N -0.020 119.182 119.070 0.220 0.000 2.980 99 H HA 0.652 5.208 4.556 0.000 0.000 0.367 99 H C -0.498 174.888 175.328 0.096 0.000 1.206 99 H CA -1.121 55.016 56.048 0.148 0.000 1.126 99 H CB 1.101 30.924 29.762 0.101 0.000 1.838 99 H HN 0.412 nan 8.280 nan 0.000 0.552 100 I N 0.085 120.765 120.570 0.184 0.000 3.418 100 I HA 0.439 4.609 4.170 0.000 0.000 0.279 100 I C -0.112 176.037 176.117 0.053 0.000 1.143 100 I CA -1.024 60.328 61.300 0.087 0.000 0.983 100 I CB 0.188 38.214 38.000 0.043 0.000 1.558 100 I HN 0.375 nan 8.210 nan 0.000 0.766 101 V N 1.114 121.016 119.914 -0.020 0.000 2.624 101 V HA 0.378 4.498 4.120 0.000 0.000 0.294 101 V C 0.096 176.140 176.094 -0.083 0.000 1.077 101 V CA -0.936 61.315 62.300 -0.082 0.000 0.905 101 V CB 1.213 32.943 31.823 -0.155 0.000 1.025 101 V HN 0.673 nan 8.190 nan 0.000 0.440 102 R N 2.069 122.537 120.500 -0.053 0.000 2.924 102 R HA 0.366 4.706 4.340 0.000 0.000 0.272 102 R C 1.575 177.849 176.300 -0.044 0.000 1.012 102 R CA 0.943 57.029 56.100 -0.023 0.000 1.171 102 R CB 0.000 30.309 30.300 0.014 0.000 1.086 102 R HN 1.344 nan 8.270 nan 0.000 0.489 103 G N -0.411 108.377 108.800 -0.020 0.000 2.302 103 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 103 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 103 G C 0.261 175.129 174.900 -0.053 0.000 0.995 103 G CA 0.305 45.389 45.100 -0.028 0.000 0.622 103 G HN 0.436 nan 8.290 nan 0.000 0.538 104 V N 1.787 121.650 119.914 -0.085 0.000 2.475 104 V HA 0.249 4.369 4.120 0.000 0.000 0.292 104 V C 1.621 177.722 176.094 0.012 0.000 1.003 104 V CA 1.231 63.437 62.300 -0.157 0.000 1.120 104 V CB -1.006 30.710 31.823 -0.179 0.000 0.937 104 V HN 0.523 nan 8.190 nan 0.000 0.476 105 Y N 1.796 122.077 120.300 -0.031 0.000 2.687 105 Y HA -0.488 4.062 4.550 0.000 0.000 0.481 105 Y C 1.789 177.682 175.900 -0.012 0.000 1.032 105 Y CA 1.825 59.915 58.100 -0.017 0.000 3.072 105 Y CB -0.987 37.464 38.460 -0.015 0.000 1.028 105 Y HN 0.587 nan 8.280 nan 0.000 0.593 106 D N 0.301 120.826 120.400 0.208 0.000 2.306 106 D HA 0.246 4.886 4.640 0.000 0.000 0.239 106 D C 0.908 177.246 176.300 0.063 0.000 1.105 106 D CA 0.804 54.862 54.000 0.097 0.000 0.950 106 D CB -0.917 39.925 40.800 0.070 0.000 1.036 106 D HN 0.466 nan 8.370 nan 0.000 0.428 107 A N 0.462 123.312 122.820 0.050 0.000 2.632 107 A HA 0.355 4.675 4.320 0.000 0.000 0.229 107 A C 0.305 177.908 177.584 0.032 0.000 1.047 107 A CA 0.860 52.916 52.037 0.032 0.000 0.754 107 A CB -0.180 18.830 19.000 0.017 0.000 0.969 107 A HN 0.325 nan 8.150 nan 0.000 0.509 108 A N 1.685 124.529 122.820 0.040 0.000 2.313 108 A HA 0.816 5.136 4.320 0.000 0.000 0.323 108 A C 0.795 178.403 177.584 0.040 0.000 1.133 108 A CA -0.106 51.951 52.037 0.034 0.000 0.847 108 A CB 0.653 19.674 19.000 0.036 0.000 1.308 108 A HN 1.924 nan 8.150 nan 0.000 0.475 109 G N -1.096 107.723 108.800 0.032 0.000 2.570 109 G HA2 0.442 4.402 3.960 0.000 0.000 0.276 109 G HA3 0.442 4.402 3.960 0.000 0.000 0.276 109 G C -0.431 174.502 174.900 0.056 0.000 1.346 109 G CA -0.288 44.838 45.100 0.044 0.000 1.034 109 G HN 0.852 nan 8.290 nan 0.000 0.512 110 V N 1.578 121.533 119.914 0.067 0.000 2.372 110 V HA 0.122 4.242 4.120 0.000 0.000 0.261 110 V C 0.647 176.763 176.094 0.035 0.000 1.055 110 V CA -0.324 62.011 62.300 0.059 0.000 0.930 110 V CB 0.025 31.893 31.823 0.074 0.000 1.031 110 V HN 0.641 nan 8.190 nan 0.000 0.479 111 K N 3.055 123.471 120.400 0.027 0.000 2.188 111 K HA 0.123 4.443 4.320 0.000 0.000 0.246 111 K C 0.401 177.007 176.600 0.011 0.000 1.026 111 K CA -0.395 55.902 56.287 0.017 0.000 0.871 111 K CB 0.066 32.575 32.500 0.014 0.000 1.042 111 K HN 0.613 nan 8.250 nan 0.000 0.509 112 D N 0.298 120.701 120.400 0.006 0.000 2.713 112 D HA -0.211 4.429 4.640 0.000 0.000 0.231 112 D C -0.211 176.088 176.300 -0.003 0.000 1.173 112 D CA 1.127 55.127 54.000 0.001 0.000 0.628 112 D CB -0.483 40.316 40.800 -0.001 0.000 1.033 112 D HN 0.327 nan 8.370 nan 0.000 0.419 113 R N -0.473 120.026 120.500 -0.002 0.000 2.943 113 R HA 0.625 4.965 4.340 0.000 0.000 0.246 113 R C 1.170 177.462 176.300 -0.013 0.000 1.201 113 R CA -0.464 55.630 56.100 -0.009 0.000 1.056 113 R CB 1.381 31.680 30.300 -0.002 0.000 1.243 113 R HN 0.050 nan 8.270 nan 0.000 0.498 114 K N -0.249 120.137 120.400 -0.023 0.000 3.130 114 K HA 0.182 4.502 4.320 0.000 0.000 0.201 114 K C 0.211 176.794 176.600 -0.029 0.000 1.981 114 K CA -0.459 55.815 56.287 -0.021 0.000 1.473 114 K CB 0.150 32.638 32.500 -0.020 0.000 2.283 114 K HN 0.165 nan 8.250 nan 0.000 0.609 115 K N 1.896 122.269 120.400 -0.045 0.000 2.343 115 K HA 0.132 4.452 4.320 0.000 0.000 0.250 115 K C 0.208 176.770 176.600 -0.064 0.000 1.087 115 K CA 0.285 56.538 56.287 -0.056 0.000 0.853 115 K CB -0.263 32.194 32.500 -0.072 0.000 1.133 115 K HN 0.028 nan 8.250 nan 0.000 0.509 116 S N 1.542 117.196 115.700 -0.077 0.000 3.508 116 S HA -0.174 4.296 4.470 0.000 0.000 0.199 116 S C 1.285 175.855 174.600 -0.051 0.000 0.403 116 S CA 0.440 58.597 58.200 -0.071 0.000 1.618 116 S CB -0.610 62.517 63.200 -0.121 0.000 1.080 116 S HN 0.329 nan 8.310 nan 0.000 0.367 117 R N 1.298 121.788 120.500 -0.016 0.000 2.080 117 R HA -0.021 4.319 4.340 0.000 0.000 0.222 117 R C 2.680 179.002 176.300 0.037 0.000 1.107 117 R CA 1.053 57.159 56.100 0.009 0.000 0.980 117 R CB -0.482 29.819 30.300 0.002 0.000 0.879 117 R HN 0.558 nan 8.270 nan 0.000 0.439 118 S N 1.042 116.760 115.700 0.029 0.000 2.389 118 S HA -0.192 4.278 4.470 0.000 0.000 0.229 118 S C 0.992 175.624 174.600 0.052 0.000 1.048 118 S CA 1.432 59.650 58.200 0.030 0.000 1.117 118 S CB -0.051 63.163 63.200 0.023 0.000 1.020 118 S HN 0.142 nan 8.310 nan 0.000 0.430 119 K N -1.117 119.342 120.400 0.097 0.000 2.156 119 K HA 0.103 4.423 4.320 0.000 0.000 0.242 119 K C -0.144 176.620 176.600 0.273 0.000 1.033 119 K CA 0.222 56.604 56.287 0.158 0.000 0.878 119 K CB -0.048 32.614 32.500 0.270 0.000 1.057 119 K HN 0.390 nan 8.250 nan 0.000 0.505 120 Y N -1.414 118.870 120.300 -0.027 0.000 3.978 120 Y HA -0.223 4.327 4.550 0.000 0.000 0.219 120 Y C 0.685 176.576 175.900 -0.016 0.000 1.153 120 Y CA 0.915 59.008 58.100 -0.011 0.000 1.718 120 Y CB -2.462 35.995 38.460 -0.005 0.000 1.541 120 Y HN 0.870 nan 8.280 nan 0.000 0.640 121 G N 1.439 110.270 108.800 0.053 0.000 2.874 121 G HA2 0.075 4.035 3.960 0.000 0.000 0.337 121 G HA3 0.075 4.035 3.960 0.000 0.000 0.337 121 G C 0.200 175.120 174.900 0.032 0.000 0.176 121 G CA 1.111 46.218 45.100 0.012 0.000 1.232 121 G HN 0.820 nan 8.290 nan 0.000 0.406 122 T N 1.703 116.273 114.554 0.028 0.000 2.733 122 T HA 0.515 4.865 4.350 0.000 0.000 0.312 122 T C -0.739 173.969 174.700 0.013 0.000 1.590 122 T CA -1.257 60.858 62.100 0.025 0.000 1.005 122 T CB 1.719 70.613 68.868 0.042 0.000 1.528 122 T HN 0.488 nan 8.240 nan 0.000 0.496 123 K N 0.853 121.259 120.400 0.010 0.000 2.095 123 K HA 0.488 4.808 4.320 0.000 0.000 0.252 123 K C -0.272 176.330 176.600 0.004 0.000 0.977 123 K CA -0.901 55.389 56.287 0.005 0.000 0.900 123 K CB 1.595 34.097 32.500 0.004 0.000 1.060 123 K HN 0.521 nan 8.250 nan 0.000 0.449 124 K N 3.693 124.095 120.400 0.002 0.000 2.183 124 K HA 0.137 4.457 4.320 0.000 0.000 0.272 124 K C -2.103 174.497 176.600 -0.000 0.000 1.113 124 K CA -1.434 54.853 56.287 0.000 0.000 0.949 124 K CB -0.135 32.365 32.500 -0.001 0.000 1.365 124 K HN 0.244 nan 8.250 nan 0.000 0.420 125 P HA -0.115 nan 4.420 nan 0.000 0.261 125 P C -0.767 176.532 177.300 -0.001 0.000 1.158 125 P CA 0.161 63.261 63.100 -0.000 0.000 0.758 125 P CB 0.456 32.155 31.700 -0.001 0.000 0.763 126 K N 1.700 122.100 120.400 -0.000 0.000 2.706 126 K HA 0.005 4.325 4.320 0.000 0.000 0.217 126 K C 0.082 176.681 176.600 -0.001 0.000 1.019 126 K CA -0.138 56.148 56.287 -0.001 0.000 1.181 126 K CB -1.145 31.355 32.500 0.000 0.000 0.940 126 K HN 0.547 nan 8.250 nan 0.000 0.491 127 E N -1.097 119.102 120.200 -0.002 0.000 2.504 127 E HA -0.293 4.058 4.350 0.000 0.000 0.183 127 E C -0.265 176.334 176.600 -0.002 0.000 1.857 127 E CA 0.677 57.076 56.400 -0.002 0.000 0.670 127 E CB -1.854 27.845 29.700 -0.003 0.000 1.024 127 E HN 0.432 nan 8.360 nan 0.000 0.322 128 A N 0.000 122.819 122.820 -0.001 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 128 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486