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 6cha_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 17 V N 5.809 125.735 119.914 0.019 0.000 2.461 17 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 17 V C 0.826 176.928 176.094 0.013 0.000 1.047 17 V CA -0.021 62.295 62.300 0.025 0.000 0.955 17 V CB 1.108 32.953 31.823 0.037 0.000 0.988 17 V HN 0.967 nan 8.190 nan 0.000 0.471 18 N N 2.971 121.679 118.700 0.013 0.000 2.818 18 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 18 N C 0.391 175.903 175.510 0.002 0.000 1.108 18 N CA 1.038 54.094 53.050 0.010 0.000 0.745 18 N CB -1.004 37.489 38.487 0.010 0.000 1.104 18 N HN 0.973 nan 8.380 nan 0.000 0.557 19 G N -0.769 108.029 108.800 -0.004 0.000 2.504 19 G HA2 0.552 4.512 3.960 -0.000 0.000 0.257 19 G HA3 0.552 4.512 3.960 -0.000 0.000 0.257 19 G C -0.451 174.450 174.900 0.001 0.000 1.451 19 G CA -0.107 44.985 45.100 -0.013 0.000 1.059 19 G HN 0.328 nan 8.290 nan 0.000 0.550 20 E N -1.332 118.871 120.200 0.005 0.000 2.367 20 E HA 0.357 4.707 4.350 -0.000 0.000 0.273 20 E C -0.896 175.723 176.600 0.031 0.000 0.903 20 E CA -0.703 55.711 56.400 0.024 0.000 0.764 20 E CB 2.323 32.047 29.700 0.040 0.000 1.252 20 E HN 0.523 nan 8.360 nan 0.000 0.446 21 E N 0.880 121.109 120.200 0.049 0.000 2.360 21 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 21 E C -0.852 175.823 176.600 0.126 0.000 1.022 21 E CA -0.338 56.109 56.400 0.079 0.000 0.887 21 E CB 0.664 30.428 29.700 0.107 0.000 0.990 21 E HN 0.532 nan 8.360 nan 0.000 0.426 22 A N 3.398 126.327 122.820 0.181 0.000 2.286 22 A HA 0.308 4.628 4.320 -0.000 0.000 0.286 22 A C -0.401 177.258 177.584 0.126 0.000 1.097 22 A CA -0.687 51.477 52.037 0.211 0.000 0.821 22 A CB 0.904 20.094 19.000 0.317 0.000 1.076 22 A HN 0.494 nan 8.150 nan 0.000 0.490 23 V N 3.305 123.204 119.914 -0.024 0.000 2.529 23 V HA 0.149 4.269 4.120 -0.000 0.000 0.292 23 V C -1.913 174.012 176.094 -0.282 0.000 1.028 23 V CA -0.852 61.340 62.300 -0.179 0.000 1.074 23 V CB 0.283 31.981 31.823 -0.209 0.000 0.958 23 V HN 0.770 nan 8.190 nan 0.000 0.481 24 P HA 0.105 nan 4.420 nan 0.000 0.262 24 P C 0.955 178.040 177.300 -0.359 0.000 1.182 24 P CA 1.233 63.894 63.100 -0.732 0.000 0.761 24 P CB 0.423 31.495 31.700 -1.047 0.000 0.795 25 G N 2.804 111.476 108.800 -0.212 0.000 2.155 25 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 25 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 25 G C 0.833 175.550 174.900 -0.306 0.000 0.983 25 G CA 0.544 45.524 45.100 -0.201 0.000 0.676 25 G HN 0.659 nan 8.290 nan 0.000 0.528 26 S N -1.885 113.562 115.700 -0.422 0.000 2.575 26 S HA 0.319 4.789 4.470 -0.000 0.000 0.215 26 S C 0.415 174.408 174.600 -1.011 0.000 0.966 26 S CA 0.261 58.050 58.200 -0.686 0.000 0.911 26 S CB -0.184 62.549 63.200 -0.778 0.000 0.780 26 S HN 0.665 nan 8.310 nan 0.000 0.514 27 W N 1.545 122.524 121.300 -0.534 0.000 1.713 27 W HA 0.416 5.076 4.660 0.000 0.000 0.303 27 W C -2.575 173.322 176.519 -1.036 0.000 0.915 27 W CA -1.778 54.977 57.345 -0.983 0.000 1.751 27 W CB 1.219 30.308 29.460 -0.619 0.000 1.955 27 W HN 0.051 nan 8.180 nan 0.000 0.405 28 P HA -0.113 nan 4.420 nan 0.000 0.237 28 P C 0.760 177.887 177.300 -0.288 0.000 1.178 28 P CA 1.169 64.007 63.100 -0.437 0.000 0.766 28 P CB -0.050 31.473 31.700 -0.294 0.000 0.876 29 W N -0.949 120.363 121.300 0.021 0.000 3.197 29 W HA 0.346 5.006 4.660 -0.000 0.000 0.274 29 W C 0.659 177.213 176.519 0.059 0.000 1.297 29 W CA -0.502 56.849 57.345 0.010 0.000 1.662 29 W CB -1.336 28.138 29.460 0.024 0.000 1.106 29 W HN -0.160 nan 8.180 nan 0.000 0.663 30 Q N 3.159 122.909 119.800 -0.084 0.000 2.274 30 Q HA 0.259 4.599 4.340 -0.000 0.000 0.280 30 Q C -0.187 175.895 176.000 0.136 0.000 1.047 30 Q CA 0.073 55.905 55.803 0.049 0.000 0.907 30 Q CB 0.943 29.618 28.738 -0.104 0.000 1.171 30 Q HN 0.264 nan 8.270 nan 0.000 0.381 31 V N 0.796 120.825 119.914 0.191 0.000 3.126 31 V HA 0.937 5.057 4.120 -0.000 0.000 0.314 31 V C -0.952 175.271 176.094 0.214 0.000 1.138 31 V CA -0.321 62.082 62.300 0.171 0.000 1.034 31 V CB 2.153 34.049 31.823 0.121 0.000 1.075 31 V HN 0.799 nan 8.190 nan 0.000 0.442 32 S N 1.929 117.672 115.700 0.071 0.000 2.614 32 S HA 0.759 5.229 4.470 -0.000 0.000 0.288 32 S C -1.403 173.175 174.600 -0.036 0.000 1.137 32 S CA -0.544 57.668 58.200 0.020 0.000 0.992 32 S CB 1.280 64.122 63.200 -0.597 0.000 1.026 32 S HN 0.863 nan 8.310 nan 0.000 0.486 33 L N 3.914 125.040 121.223 -0.161 0.000 2.307 33 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 33 L C 0.174 176.813 176.870 -0.385 0.000 1.051 33 L CA 0.297 54.930 54.840 -0.345 0.000 0.804 33 L CB 1.496 43.066 42.059 -0.815 0.000 1.197 33 L HN 0.767 nan 8.230 nan 0.000 0.431 34 Q N 1.378 121.188 119.800 0.016 0.000 2.337 34 Q HA 0.386 4.726 4.340 -0.000 0.000 0.266 34 Q C -0.909 175.365 176.000 0.456 0.000 1.023 34 Q CA -0.858 55.091 55.803 0.243 0.000 0.829 34 Q CB 2.211 31.013 28.738 0.105 0.000 1.306 34 Q HN 0.698 nan 8.270 nan 0.000 0.449 35 D N 0.780 121.417 120.400 0.395 0.000 2.440 35 D HA 0.102 4.742 4.640 -0.000 0.000 0.269 35 D C 0.600 176.948 176.300 0.079 0.000 1.249 35 D CA -0.587 53.476 54.000 0.105 0.000 1.055 35 D CB 0.875 41.597 40.800 -0.130 0.000 1.104 35 D HN 0.130 nan 8.370 nan 0.000 0.561 36 K N -0.652 119.758 120.400 0.017 0.000 2.217 36 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 36 K C 2.091 178.708 176.600 0.029 0.000 1.051 36 K CA 1.324 57.624 56.287 0.023 0.000 0.952 36 K CB -0.597 31.904 32.500 0.001 0.000 0.736 36 K HN 0.718 nan 8.250 nan 0.000 0.453 37 T N -2.129 112.441 114.554 0.025 0.000 3.051 37 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 37 T C 1.351 176.087 174.700 0.060 0.000 1.127 37 T CA 1.468 63.584 62.100 0.027 0.000 1.107 37 T CB -0.013 68.862 68.868 0.011 0.000 0.898 37 T HN 0.376 nan 8.240 nan 0.000 0.517 38 G N -0.143 108.715 108.800 0.096 0.000 2.184 38 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.206 38 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.206 38 G C -0.176 174.882 174.900 0.263 0.000 0.995 38 G CA -0.037 45.148 45.100 0.143 0.000 0.651 38 G HN 0.689 nan 8.290 nan 0.000 0.511 39 F N -0.266 119.726 119.950 0.070 0.000 2.706 39 F HA 0.725 5.252 4.527 -0.000 0.000 0.328 39 F C 0.472 176.371 175.800 0.165 0.000 1.123 39 F CA -1.427 56.619 58.000 0.077 0.000 0.978 39 F CB 0.996 40.015 39.000 0.032 0.000 1.404 39 F HN 0.075 nan 8.300 nan 0.000 0.497 40 H N 2.359 121.474 119.070 0.074 0.000 3.187 40 H HA 0.029 4.585 4.556 -0.000 0.000 0.286 40 H C 0.134 175.567 175.328 0.175 0.000 0.944 40 H CA 1.039 57.037 56.048 -0.084 0.000 1.429 40 H CB -0.042 29.447 29.762 -0.456 0.000 1.483 40 H HN 0.491 nan 8.280 nan 0.000 0.555 41 F N 0.733 120.428 119.950 -0.426 0.000 2.752 41 F HA 0.416 4.943 4.527 -0.000 0.000 0.310 41 F C -0.067 175.501 175.800 -0.387 0.000 1.097 41 F CA -0.643 57.178 58.000 -0.298 0.000 1.238 41 F CB 0.112 39.044 39.000 -0.114 0.000 1.061 41 F HN 0.394 nan 8.300 nan 0.000 0.591 42 c N 0.399 118.245 118.600 -1.255 0.000 3.312 42 c HA 0.730 5.300 4.570 -0.000 0.000 0.332 42 c C 0.525 174.366 174.090 -0.415 0.000 1.340 42 c CA -0.614 55.307 56.329 -0.679 0.000 1.265 42 c CB 1.166 43.361 42.510 -0.524 0.000 1.563 42 c HN 0.676 nan 8.230 nan 0.000 0.471 43 G N -0.100 108.658 108.800 -0.071 0.000 2.511 43 G HA2 0.805 4.765 3.960 -0.000 0.000 0.316 43 G HA3 0.805 4.765 3.960 -0.000 0.000 0.316 43 G C -0.335 174.576 174.900 0.019 0.000 1.210 43 G CA 0.213 45.384 45.100 0.120 0.000 0.969 43 G HN 1.448 nan 8.290 nan 0.000 0.492 44 G N -1.640 107.209 108.800 0.082 0.000 2.576 44 G HA2 0.540 4.500 3.960 -0.000 0.000 0.290 44 G HA3 0.540 4.500 3.960 -0.000 0.000 0.290 44 G C -1.343 173.644 174.900 0.145 0.000 1.442 44 G CA -0.340 44.807 45.100 0.078 0.000 0.792 44 G HN 0.894 nan 8.290 nan 0.000 0.491 45 S N -0.325 115.468 115.700 0.156 0.000 2.594 45 S HA 0.492 4.962 4.470 -0.000 0.000 0.296 45 S C -0.451 174.273 174.600 0.207 0.000 1.124 45 S CA -0.510 57.829 58.200 0.233 0.000 1.011 45 S CB 1.623 64.930 63.200 0.179 0.000 1.016 45 S HN 0.584 nan 8.310 nan 0.000 0.485 46 L N 4.215 125.603 121.223 0.274 0.000 2.361 46 L HA 0.327 4.666 4.340 -0.000 0.000 0.278 46 L C 1.260 178.271 176.870 0.234 0.000 1.113 46 L CA -0.081 54.921 54.840 0.270 0.000 0.849 46 L CB 0.368 42.607 42.059 0.300 0.000 1.155 46 L HN 0.774 nan 8.230 nan 0.000 0.452 47 I N -0.042 120.661 120.570 0.222 0.000 3.968 47 I HA 0.271 4.441 4.170 -0.000 0.000 0.328 47 I C 0.362 176.606 176.117 0.212 0.000 1.290 47 I CA 0.035 61.422 61.300 0.145 0.000 1.163 47 I CB 0.009 38.040 38.000 0.052 0.000 1.024 47 I HN 0.603 nan 8.210 nan 0.000 0.413 48 N N 0.841 119.732 118.700 0.319 0.000 3.344 48 N HA 0.213 4.952 4.740 -0.000 0.000 0.296 48 N C -0.367 175.341 175.510 0.331 0.000 1.571 48 N CA -0.643 52.586 53.050 0.298 0.000 0.844 48 N CB 1.456 40.094 38.487 0.253 0.000 1.718 48 N HN -0.032 nan 8.380 nan 0.000 0.589 49 E N 0.153 120.339 120.200 -0.023 0.000 2.371 49 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 49 E C 0.247 176.844 176.600 -0.004 0.000 1.012 49 E CA 0.624 56.888 56.400 -0.227 0.000 0.860 49 E CB 0.139 29.514 29.700 -0.542 0.000 0.811 49 E HN 0.325 nan 8.360 nan 0.000 0.502 50 N N -0.869 117.875 118.700 0.074 0.000 2.184 50 N HA 0.052 4.792 4.740 -0.000 0.000 0.206 50 N C -0.819 174.596 175.510 -0.158 0.000 1.151 50 N CA 0.121 53.151 53.050 -0.034 0.000 0.878 50 N CB 0.747 39.209 38.487 -0.042 0.000 1.014 50 N HN 0.009 nan 8.380 nan 0.000 0.512 51 W N 0.671 122.005 121.300 0.056 0.000 3.129 51 W HA 0.480 5.140 4.660 -0.000 0.000 0.333 51 W C -0.750 175.817 176.519 0.080 0.000 1.141 51 W CA -0.482 56.896 57.345 0.055 0.000 1.224 51 W CB 1.163 30.632 29.460 0.015 0.000 1.393 51 W HN -0.418 nan 8.180 nan 0.000 0.499 52 V N 3.297 123.387 119.914 0.293 0.000 2.715 52 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 52 V C -0.547 175.666 176.094 0.198 0.000 1.054 52 V CA -1.096 61.333 62.300 0.215 0.000 0.928 52 V CB 1.894 33.806 31.823 0.149 0.000 1.007 52 V HN 0.289 nan 8.190 nan 0.000 0.437 53 V N 2.961 122.961 119.914 0.144 0.000 2.581 53 V HA 0.821 4.941 4.120 -0.000 0.000 0.303 53 V C 0.090 176.224 176.094 0.066 0.000 1.041 53 V CA -0.110 62.248 62.300 0.098 0.000 0.907 53 V CB 1.793 33.650 31.823 0.056 0.000 0.994 53 V HN 1.029 nan 8.190 nan 0.000 0.442 54 T N 1.959 116.535 114.554 0.036 0.000 2.645 54 T HA 0.729 5.079 4.350 -0.000 0.000 0.300 54 T C -0.783 173.890 174.700 -0.045 0.000 1.210 54 T CA 0.221 62.315 62.100 -0.009 0.000 1.034 54 T CB 1.645 70.499 68.868 -0.023 0.000 1.537 54 T HN 1.097 nan 8.240 nan 0.000 0.492 55 A N 0.443 123.192 122.820 -0.119 0.000 2.322 55 A HA 0.714 5.034 4.320 -0.000 0.000 0.269 55 A C 1.496 178.938 177.584 -0.236 0.000 1.094 55 A CA 0.323 52.257 52.037 -0.172 0.000 0.807 55 A CB 0.071 18.898 19.000 -0.288 0.000 1.047 55 A HN 1.255 nan 8.150 nan 0.000 0.487 56 A N 0.703 123.353 122.820 -0.284 0.000 1.968 56 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 56 A C 1.770 179.024 177.584 -0.549 0.000 1.169 56 A CA 1.502 53.240 52.037 -0.497 0.000 0.638 56 A CB -0.934 17.575 19.000 -0.818 0.000 0.812 56 A HN 1.071 nan 8.150 nan 0.000 0.446 57 H N -1.359 117.502 119.070 -0.348 0.000 2.489 57 H HA -0.110 4.446 4.556 0.000 0.000 0.293 57 H C 1.727 177.052 175.328 -0.005 0.000 1.066 57 H CA 1.476 57.475 56.048 -0.083 0.000 1.305 57 H CB -0.942 28.882 29.762 0.104 0.000 1.386 57 H HN 0.403 nan 8.280 nan 0.000 0.551 58 c N 1.266 119.656 118.600 -0.350 0.000 2.422 58 c HA 0.094 4.664 4.570 -0.000 0.000 0.286 58 c C 1.958 176.097 174.090 0.081 0.000 1.412 58 c CA 0.851 57.138 56.329 -0.070 0.000 1.786 58 c CB -1.432 41.054 42.510 -0.039 0.000 1.835 58 c HN 0.913 nan 8.230 nan 0.000 0.533 59 G N 1.135 109.935 108.800 -0.001 0.000 2.366 59 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.299 59 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.299 59 G C 0.006 174.908 174.900 0.002 0.000 1.020 59 G CA 0.333 45.428 45.100 -0.009 0.000 1.026 59 G HN 0.455 nan 8.290 nan 0.000 0.512 60 V N 0.558 120.511 119.914 0.065 0.000 2.740 60 V HA 0.659 4.779 4.120 -0.000 0.000 0.303 60 V C 1.020 177.132 176.094 0.029 0.000 1.054 60 V CA 0.746 63.112 62.300 0.110 0.000 1.106 60 V CB 1.242 33.159 31.823 0.156 0.000 0.957 60 V HN 1.158 nan 8.190 nan 0.000 0.486 61 T N -0.918 113.649 114.554 0.021 0.000 2.868 61 T HA 0.297 4.647 4.350 -0.000 0.000 0.306 61 T C 0.685 175.386 174.700 0.002 0.000 1.224 61 T CA 0.059 62.151 62.100 -0.013 0.000 1.012 61 T CB 1.650 70.494 68.868 -0.040 0.000 1.221 61 T HN 0.783 nan 8.240 nan 0.000 0.499 62 T N -0.746 113.798 114.554 -0.016 0.000 3.155 62 T HA 0.035 4.385 4.350 -0.000 0.000 0.264 62 T C 1.607 176.302 174.700 -0.007 0.000 1.160 62 T CA 0.915 63.005 62.100 -0.016 0.000 1.075 62 T CB -0.600 68.247 68.868 -0.035 0.000 0.921 62 T HN 0.486 nan 8.240 nan 0.000 0.533 63 S N 0.952 116.648 115.700 -0.007 0.000 2.478 63 S HA 0.086 4.556 4.470 -0.000 0.000 0.222 63 S C 0.623 175.235 174.600 0.019 0.000 1.008 63 S CA -0.124 58.073 58.200 -0.006 0.000 0.928 63 S CB -0.083 63.102 63.200 -0.025 0.000 0.781 63 S HN 0.576 nan 8.310 nan 0.000 0.518 64 D N 1.165 121.591 120.400 0.044 0.000 2.357 64 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 64 D C -0.315 176.043 176.300 0.097 0.000 1.153 64 D CA 0.248 54.318 54.000 0.117 0.000 0.918 64 D CB 1.121 42.061 40.800 0.232 0.000 1.181 64 D HN -0.076 nan 8.370 nan 0.000 0.435 65 V N 1.245 121.230 119.914 0.118 0.000 2.823 65 V HA 0.266 4.386 4.120 -0.000 0.000 0.312 65 V C -0.277 175.843 176.094 0.043 0.000 1.072 65 V CA -0.812 61.524 62.300 0.060 0.000 0.937 65 V CB 2.526 34.375 31.823 0.044 0.000 1.013 65 V HN 0.227 nan 8.190 nan 0.000 0.430 66 V N 4.813 124.741 119.914 0.024 0.000 2.394 66 V HA 0.459 4.579 4.120 -0.000 0.000 0.282 66 V C -0.338 175.758 176.094 0.003 0.000 1.031 66 V CA -0.395 61.912 62.300 0.012 0.000 0.881 66 V CB 1.771 33.613 31.823 0.032 0.000 0.982 66 V HN 0.580 nan 8.190 nan 0.000 0.451 67 V N 4.782 124.682 119.914 -0.023 0.000 2.357 67 V HA 0.775 4.895 4.120 -0.000 0.000 0.284 67 V C 0.311 176.401 176.094 -0.008 0.000 1.018 67 V CA -0.487 61.790 62.300 -0.038 0.000 0.841 67 V CB 1.491 33.245 31.823 -0.115 0.000 0.991 67 V HN 0.950 nan 8.190 nan 0.000 0.437 68 A N 3.288 126.123 122.820 0.025 0.000 2.337 68 A HA 0.814 5.134 4.320 -0.000 0.000 0.329 68 A C 0.971 178.584 177.584 0.048 0.000 1.146 68 A CA 0.093 52.164 52.037 0.057 0.000 0.800 68 A CB 1.258 20.309 19.000 0.085 0.000 1.220 68 A HN 2.005 nan 8.150 nan 0.000 0.472 69 G N 0.573 109.409 108.800 0.060 0.000 2.141 69 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.231 69 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.231 69 G C -0.062 174.888 174.900 0.084 0.000 0.984 69 G CA 0.224 45.356 45.100 0.054 0.000 0.660 69 G HN 0.747 nan 8.290 nan 0.000 0.525 70 E N -0.865 119.406 120.200 0.118 0.000 2.249 70 E HA 0.580 4.929 4.350 -0.000 0.000 0.280 70 E C 0.487 177.316 176.600 0.381 0.000 1.016 70 E CA -0.619 55.877 56.400 0.161 0.000 0.830 70 E CB 1.173 30.894 29.700 0.036 0.000 1.081 70 E HN 0.195 nan 8.360 nan 0.000 0.395 71 F N 2.231 122.287 119.950 0.177 0.000 2.539 71 F HA 0.151 4.678 4.527 -0.000 0.000 0.277 71 F C 0.334 176.321 175.800 0.313 0.000 0.925 71 F CA 0.144 58.268 58.000 0.206 0.000 1.193 71 F CB 0.571 39.618 39.000 0.079 0.000 1.128 71 F HN 0.289 nan 8.300 nan 0.000 0.740 72 D N 1.077 121.410 120.400 -0.112 0.000 2.414 72 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 72 D C 0.263 176.498 176.300 -0.109 0.000 1.070 72 D CA -0.050 53.833 54.000 -0.195 0.000 0.839 72 D CB 1.591 42.334 40.800 -0.096 0.000 1.079 72 D HN 0.331 nan 8.370 nan 0.000 0.521 73 Q N 1.808 121.491 119.800 -0.195 0.000 2.561 73 Q HA 0.018 4.358 4.340 -0.000 0.000 0.217 73 Q C 1.469 177.420 176.000 -0.082 0.000 0.980 73 Q CA 0.807 56.412 55.803 -0.331 0.000 0.927 73 Q CB 0.375 28.710 28.738 -0.671 0.000 0.980 73 Q HN 0.641 nan 8.270 nan 0.000 0.525 74 G N -0.052 108.732 108.800 -0.027 0.000 2.651 74 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.207 74 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.207 74 G C 0.274 175.186 174.900 0.020 0.000 1.131 74 G CA 0.227 45.341 45.100 0.023 0.000 0.816 74 G HN 0.384 nan 8.290 nan 0.000 0.534 75 S N 1.708 117.419 115.700 0.019 0.000 4.357 75 S HA -0.124 4.346 4.470 -0.000 0.000 0.524 75 S C 1.737 176.355 174.600 0.029 0.000 1.014 75 S CA 0.850 59.075 58.200 0.041 0.000 1.149 75 S CB -0.148 63.080 63.200 0.047 0.000 0.837 75 S HN 0.968 nan 8.310 nan 0.000 0.497 76 S N 2.098 117.818 115.700 0.033 0.000 2.407 76 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 76 S C 0.783 175.396 174.600 0.022 0.000 1.036 76 S CA 0.668 58.884 58.200 0.026 0.000 1.013 76 S CB -0.552 62.663 63.200 0.025 0.000 0.820 76 S HN 1.859 nan 8.310 nan 0.000 0.476 77 S N -0.689 115.025 115.700 0.024 0.000 2.697 77 S HA 0.389 4.859 4.470 -0.000 0.000 0.313 77 S C -1.709 172.907 174.600 0.026 0.000 0.954 77 S CA -0.817 57.395 58.200 0.020 0.000 0.831 77 S CB 0.878 64.088 63.200 0.017 0.000 1.030 77 S HN 0.538 nan 8.310 nan 0.000 0.466 78 E N 1.482 121.697 120.200 0.024 0.000 2.446 78 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 78 E C -0.976 175.637 176.600 0.022 0.000 0.977 78 E CA -0.917 55.502 56.400 0.031 0.000 0.854 78 E CB 1.341 31.070 29.700 0.048 0.000 1.545 78 E HN 0.440 nan 8.360 nan 0.000 0.448 79 K N 1.716 122.130 120.400 0.024 0.000 3.041 79 K HA 0.200 4.520 4.320 -0.000 0.000 0.243 79 K C 0.049 176.663 176.600 0.023 0.000 1.167 79 K CA -0.110 56.189 56.287 0.020 0.000 1.235 79 K CB -0.847 31.663 32.500 0.017 0.000 1.205 79 K HN 0.291 nan 8.250 nan 0.000 0.448 80 I N -1.971 118.611 120.570 0.020 0.000 2.882 80 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 80 I C -0.519 175.608 176.117 0.017 0.000 1.139 80 I CA -0.316 60.994 61.300 0.016 0.000 1.379 80 I CB 0.743 38.741 38.000 -0.004 0.000 1.410 80 I HN 0.061 nan 8.210 nan 0.000 0.594 81 Q N 3.064 122.876 119.800 0.021 0.000 2.310 81 Q HA 0.477 4.817 4.340 -0.000 0.000 0.270 81 Q C -1.415 174.596 176.000 0.018 0.000 1.025 81 Q CA -0.917 54.902 55.803 0.026 0.000 0.772 81 Q CB 2.212 30.977 28.738 0.046 0.000 1.253 81 Q HN 0.480 nan 8.270 nan 0.000 0.450 82 K N 2.699 123.105 120.400 0.011 0.000 2.264 82 K HA 0.444 4.764 4.320 -0.000 0.000 0.277 82 K C -1.049 175.558 176.600 0.012 0.000 1.067 82 K CA -0.097 56.193 56.287 0.005 0.000 0.900 82 K CB 0.672 33.173 32.500 0.001 0.000 1.124 82 K HN 0.369 nan 8.250 nan 0.000 0.469 83 L N 1.901 123.134 121.223 0.016 0.000 2.334 83 L HA 0.548 4.887 4.340 -0.000 0.000 0.276 83 L C -0.215 176.660 176.870 0.009 0.000 1.014 83 L CA -1.267 53.582 54.840 0.014 0.000 0.815 83 L CB 1.158 43.231 42.059 0.022 0.000 1.268 83 L HN 0.206 nan 8.230 nan 0.000 0.428 84 K N 2.253 122.653 120.400 -0.000 0.000 2.185 84 K HA 0.572 4.892 4.320 -0.000 0.000 0.271 84 K C -0.744 175.845 176.600 -0.018 0.000 1.013 84 K CA 0.065 56.349 56.287 -0.006 0.000 0.943 84 K CB 0.813 33.307 32.500 -0.010 0.000 0.998 84 K HN 0.421 nan 8.250 nan 0.000 0.468 85 I N 2.461 123.021 120.570 -0.017 0.000 2.328 85 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 85 I C 0.822 176.911 176.117 -0.048 0.000 1.012 85 I CA -0.453 60.829 61.300 -0.031 0.000 1.195 85 I CB 1.790 39.786 38.000 -0.006 0.000 1.350 85 I HN 0.721 nan 8.210 nan 0.000 0.464 86 A N 5.373 128.149 122.820 -0.074 0.000 1.897 86 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 86 A C 1.013 178.545 177.584 -0.087 0.000 1.181 86 A CA 1.414 53.405 52.037 -0.076 0.000 0.620 86 A CB 0.039 18.984 19.000 -0.092 0.000 0.821 86 A HN 0.663 nan 8.150 nan 0.000 0.443 87 K N -1.774 118.566 120.400 -0.100 0.000 2.542 87 K HA 0.541 4.861 4.320 -0.000 0.000 0.259 87 K C -1.847 174.650 176.600 -0.172 0.000 0.932 87 K CA -0.393 55.782 56.287 -0.188 0.000 0.820 87 K CB 1.973 34.323 32.500 -0.250 0.000 1.345 87 K HN -0.062 nan 8.250 nan 0.000 0.432 88 V N 4.377 124.143 119.914 -0.246 0.000 2.483 88 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 88 V C -1.031 174.942 176.094 -0.201 0.000 1.035 88 V CA -0.486 61.758 62.300 -0.093 0.000 0.896 88 V CB 1.048 32.843 31.823 -0.048 0.000 0.986 88 V HN 0.635 nan 8.190 nan 0.000 0.447 89 F N 4.117 124.122 119.950 0.092 0.000 2.434 89 F HA 0.471 4.998 4.527 -0.000 0.000 0.367 89 F C 0.400 176.247 175.800 0.078 0.000 1.093 89 F CA -0.955 57.112 58.000 0.111 0.000 1.085 89 F CB 1.211 40.329 39.000 0.196 0.000 1.322 89 F HN 0.384 nan 8.300 nan 0.000 0.452 90 K N 1.169 121.671 120.400 0.171 0.000 2.234 90 K HA 0.282 4.602 4.320 -0.000 0.000 0.277 90 K C -0.298 176.377 176.600 0.124 0.000 1.038 90 K CA -0.735 55.611 56.287 0.099 0.000 0.888 90 K CB 1.134 33.661 32.500 0.045 0.000 1.091 90 K HN 0.549 nan 8.250 nan 0.000 0.467 91 N N 1.921 120.690 118.700 0.114 0.000 2.411 91 N HA -0.124 4.615 4.740 -0.000 0.000 0.265 91 N C 0.632 176.228 175.510 0.143 0.000 1.266 91 N CA -0.159 52.968 53.050 0.127 0.000 0.889 91 N CB 0.632 39.191 38.487 0.120 0.000 1.069 91 N HN 0.743 nan 8.380 nan 0.000 0.476 92 S N 3.149 118.923 115.700 0.123 0.000 2.537 92 S HA -0.095 4.375 4.470 -0.000 0.000 0.240 92 S C 1.022 175.687 174.600 0.108 0.000 0.981 92 S CA 0.699 58.965 58.200 0.109 0.000 0.948 92 S CB 0.008 63.258 63.200 0.084 0.000 0.759 92 S HN 0.657 nan 8.310 nan 0.000 0.531 93 K N 0.161 120.632 120.400 0.118 0.000 2.358 93 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 93 K C -0.296 176.371 176.600 0.111 0.000 1.025 93 K CA -0.434 55.908 56.287 0.092 0.000 1.104 93 K CB 0.091 32.632 32.500 0.068 0.000 0.855 93 K HN 0.517 nan 8.250 nan 0.000 0.531 94 Y N 2.916 123.241 120.300 0.042 0.000 2.802 94 Y HA -0.095 4.455 4.550 0.000 0.000 0.333 94 Y C -0.035 175.889 175.900 0.041 0.000 1.244 94 Y CA -0.093 58.035 58.100 0.047 0.000 1.558 94 Y CB -0.002 38.492 38.460 0.056 0.000 1.233 94 Y HN -0.047 nan 8.280 nan 0.000 0.547 95 N N 4.192 122.492 118.700 -0.666 0.000 2.457 95 N HA 0.016 4.756 4.740 -0.000 0.000 0.250 95 N C 0.543 175.574 175.510 -0.800 0.000 0.982 95 N CA 0.449 53.172 53.050 -0.544 0.000 0.941 95 N CB 1.218 39.554 38.487 -0.251 0.000 1.120 95 N HN 0.807 nan 8.380 nan 0.000 0.505 96 S N 3.381 118.720 115.700 -0.602 0.000 2.555 96 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 96 S C 1.532 176.039 174.600 -0.156 0.000 0.978 96 S CA 0.438 58.431 58.200 -0.345 0.000 0.934 96 S CB -0.057 63.122 63.200 -0.035 0.000 0.766 96 S HN 0.570 nan 8.310 nan 0.000 0.533 97 L N 0.327 121.463 121.223 -0.145 0.000 2.189 97 L HA 0.153 4.493 4.340 -0.000 0.000 0.199 97 L C 2.821 179.641 176.870 -0.083 0.000 1.074 97 L CA 1.084 55.874 54.840 -0.083 0.000 0.783 97 L CB -1.005 41.017 42.059 -0.063 0.000 0.955 97 L HN 0.201 nan 8.230 nan 0.000 0.460 98 T N -0.080 114.411 114.554 -0.106 0.000 3.014 98 T HA 0.109 4.459 4.350 -0.000 0.000 0.263 98 T C 1.000 175.656 174.700 -0.074 0.000 1.078 98 T CA 0.527 62.580 62.100 -0.079 0.000 1.135 98 T CB 0.209 69.033 68.868 -0.073 0.000 0.895 98 T HN 0.195 nan 8.240 nan 0.000 0.480 99 I N 0.348 120.831 120.570 -0.145 0.000 5.569 99 I HA -0.159 4.011 4.170 -0.000 0.000 0.126 99 I C 0.163 176.315 176.117 0.059 0.000 1.814 99 I CA -0.062 61.222 61.300 -0.027 0.000 2.037 99 I CB -2.756 35.274 38.000 0.051 0.000 3.360 99 I HN 0.291 nan 8.210 nan 0.000 0.169 100 N N 3.102 121.785 118.700 -0.028 0.000 2.525 100 N HA 0.261 5.001 4.740 -0.000 0.000 0.271 100 N C 0.782 176.358 175.510 0.110 0.000 1.194 100 N CA 0.599 53.667 53.050 0.030 0.000 0.964 100 N CB 0.402 38.887 38.487 -0.003 0.000 1.126 100 N HN 0.231 nan 8.380 nan 0.000 0.452 101 N N 0.622 119.401 118.700 0.131 0.000 2.780 101 N HA -0.210 4.529 4.740 -0.000 0.000 0.248 101 N C -1.256 174.421 175.510 0.279 0.000 1.102 101 N CA 0.382 53.532 53.050 0.166 0.000 0.697 101 N CB -1.381 37.194 38.487 0.147 0.000 1.028 101 N HN 0.649 nan 8.380 nan 0.000 0.554 102 D N 1.274 121.834 120.400 0.265 0.000 2.598 102 D HA 0.359 4.999 4.640 -0.000 0.000 0.231 102 D C 0.126 176.474 176.300 0.081 0.000 1.127 102 D CA 0.289 54.441 54.000 0.253 0.000 1.126 102 D CB -0.309 40.673 40.800 0.304 0.000 1.124 102 D HN 0.540 nan 8.370 nan 0.000 0.485 103 I N 0.316 120.907 120.570 0.035 0.000 2.841 103 I HA 0.413 4.583 4.170 -0.000 0.000 0.298 103 I C -1.290 174.824 176.117 -0.005 0.000 1.304 103 I CA -0.253 61.049 61.300 0.003 0.000 1.019 103 I CB 2.241 40.263 38.000 0.037 0.000 1.282 103 I HN -0.071 nan 8.210 nan 0.000 0.432 104 T N 6.557 121.116 114.554 0.008 0.000 2.909 104 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 104 T C -1.084 173.691 174.700 0.126 0.000 1.073 104 T CA -0.510 61.627 62.100 0.061 0.000 0.999 104 T CB 1.775 70.654 68.868 0.018 0.000 1.098 104 T HN 0.395 nan 8.240 nan 0.000 0.477 105 L N 2.710 124.071 121.223 0.230 0.000 2.346 105 L HA 0.654 4.994 4.340 -0.000 0.000 0.276 105 L C -1.017 176.111 176.870 0.431 0.000 1.006 105 L CA -0.941 54.099 54.840 0.334 0.000 0.817 105 L CB 1.402 43.660 42.059 0.330 0.000 1.272 105 L HN 0.392 nan 8.230 nan 0.000 0.421 106 L N 3.579 125.013 121.223 0.352 0.000 2.325 106 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 106 L C -0.314 176.570 176.870 0.024 0.000 1.004 106 L CA -0.611 54.352 54.840 0.204 0.000 0.823 106 L CB 1.585 43.712 42.059 0.113 0.000 1.236 106 L HN 0.504 nan 8.230 nan 0.000 0.415 107 K N 5.130 125.417 120.400 -0.187 0.000 2.268 107 K HA 0.421 4.740 4.320 -0.000 0.000 0.276 107 K C -0.459 175.904 176.600 -0.395 0.000 1.080 107 K CA -0.611 55.218 56.287 -0.764 0.000 0.910 107 K CB 0.701 32.628 32.500 -0.955 0.000 1.163 107 K HN 0.624 nan 8.250 nan 0.000 0.465 108 L N 3.767 124.781 121.223 -0.348 0.000 2.584 108 L HA -0.078 4.261 4.340 -0.000 0.000 0.272 108 L C 1.713 178.492 176.870 -0.152 0.000 1.195 108 L CA -0.119 54.614 54.840 -0.177 0.000 0.920 108 L CB 0.718 42.707 42.059 -0.117 0.000 1.173 108 L HN 0.818 nan 8.230 nan 0.000 0.489 109 S N 1.931 117.574 115.700 -0.096 0.000 2.359 109 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 109 S C 0.865 175.428 174.600 -0.062 0.000 1.035 109 S CA 1.656 59.813 58.200 -0.072 0.000 1.018 109 S CB 0.021 63.193 63.200 -0.046 0.000 0.876 109 S HN 0.869 nan 8.310 nan 0.000 0.448 110 T N -0.471 114.053 114.554 -0.049 0.000 2.881 110 T HA 0.800 5.150 4.350 -0.000 0.000 0.290 110 T C -0.472 174.208 174.700 -0.033 0.000 1.000 110 T CA -0.453 61.625 62.100 -0.037 0.000 0.978 110 T CB 1.675 70.531 68.868 -0.020 0.000 0.997 110 T HN 0.321 nan 8.240 nan 0.000 0.443 111 A N 2.496 125.293 122.820 -0.039 0.000 2.466 111 A HA 0.669 4.989 4.320 -0.000 0.000 0.238 111 A C 0.949 178.530 177.584 -0.004 0.000 1.074 111 A CA -0.171 51.844 52.037 -0.037 0.000 0.774 111 A CB -0.538 18.424 19.000 -0.064 0.000 1.015 111 A HN 1.549 nan 8.150 nan 0.000 0.498 112 A N 1.336 124.173 122.820 0.028 0.000 2.287 112 A HA 0.583 4.903 4.320 -0.000 0.000 0.273 112 A C 0.434 178.067 177.584 0.082 0.000 1.091 112 A CA -0.148 51.953 52.037 0.107 0.000 0.817 112 A CB 0.192 19.344 19.000 0.253 0.000 1.069 112 A HN 1.058 nan 8.150 nan 0.000 0.492 113 S N 1.077 116.869 115.700 0.153 0.000 2.520 113 S HA 0.486 4.956 4.470 -0.000 0.000 0.324 113 S C -0.632 174.151 174.600 0.304 0.000 1.069 113 S CA -0.422 57.861 58.200 0.139 0.000 1.121 113 S CB -0.008 63.244 63.200 0.086 0.000 0.971 113 S HN 0.408 nan 8.310 nan 0.000 0.463 114 F N 3.281 123.255 119.950 0.041 0.000 2.595 114 F HA 0.386 4.913 4.527 -0.000 0.000 0.359 114 F C 1.452 177.272 175.800 0.033 0.000 1.147 114 F CA -0.226 57.803 58.000 0.047 0.000 1.341 114 F CB 0.288 39.321 39.000 0.055 0.000 1.104 114 F HN 0.706 nan 8.300 nan 0.000 0.603 115 S N 1.553 117.324 115.700 0.118 0.000 2.694 115 S HA 0.280 4.750 4.470 -0.000 0.000 0.273 115 S C 0.169 174.767 174.600 -0.004 0.000 1.180 115 S CA -0.750 57.487 58.200 0.062 0.000 0.864 115 S CB 1.013 64.251 63.200 0.064 0.000 1.198 115 S HN 0.306 nan 8.310 nan 0.000 0.499 116 Q N 0.856 120.646 119.800 -0.016 0.000 2.181 116 Q HA -0.011 4.328 4.340 -0.000 0.000 0.205 116 Q C 2.101 178.051 176.000 -0.084 0.000 0.980 116 Q CA 2.574 58.347 55.803 -0.050 0.000 0.862 116 Q CB -0.590 28.117 28.738 -0.053 0.000 0.905 116 Q HN 0.925 nan 8.270 nan 0.000 0.429 117 T N -4.250 110.260 114.554 -0.072 0.000 3.037 117 T HA 0.226 4.576 4.350 -0.000 0.000 0.252 117 T C 0.498 175.136 174.700 -0.104 0.000 1.073 117 T CA -0.171 61.873 62.100 -0.093 0.000 1.091 117 T CB 0.299 69.130 68.868 -0.061 0.000 0.935 117 T HN -0.058 nan 8.240 nan 0.000 0.488 118 V N 2.470 122.328 119.914 -0.094 0.000 2.540 118 V HA 0.806 4.926 4.120 -0.000 0.000 0.302 118 V C -0.353 175.487 176.094 -0.423 0.000 1.035 118 V CA -0.375 61.841 62.300 -0.141 0.000 0.873 118 V CB 1.347 33.173 31.823 0.004 0.000 0.992 118 V HN 0.766 nan 8.190 nan 0.000 0.428 119 S N 3.283 118.605 115.700 -0.630 0.000 2.627 119 S HA 0.860 5.330 4.470 -0.000 0.000 0.268 119 S C -0.809 173.480 174.600 -0.519 0.000 1.130 119 S CA -0.183 57.342 58.200 -1.125 0.000 0.819 119 S CB 1.553 64.451 63.200 -0.503 0.000 1.100 119 S HN 1.586 nan 8.310 nan 0.000 0.465 120 A N 0.806 123.462 122.820 -0.274 0.000 2.295 120 A HA 0.839 5.159 4.320 -0.000 0.000 0.318 120 A C 0.209 177.830 177.584 0.062 0.000 1.134 120 A CA -0.546 51.565 52.037 0.125 0.000 0.827 120 A CB 1.142 20.315 19.000 0.288 0.000 1.136 120 A HN 1.714 nan 8.150 nan 0.000 0.493 121 V N 0.784 120.562 119.914 -0.227 0.000 3.083 121 V HA 0.365 4.485 4.120 -0.000 0.000 0.306 121 V C 0.277 176.150 176.094 -0.368 0.000 1.077 121 V CA -0.565 61.252 62.300 -0.803 0.000 1.073 121 V CB 0.974 32.010 31.823 -1.312 0.000 1.081 121 V HN 1.012 nan 8.190 nan 0.000 0.474 122 C N 4.957 124.043 119.300 -0.357 0.000 2.459 122 C HA 0.510 4.969 4.460 -0.000 0.000 0.374 122 C C 0.168 175.066 174.990 -0.154 0.000 1.241 122 C CA -0.773 58.142 59.018 -0.171 0.000 2.352 122 C CB 0.120 27.798 27.740 -0.102 0.000 2.490 122 C HN 0.751 nan 8.230 nan 0.000 0.583 123 L N 3.429 124.598 121.223 -0.090 0.000 2.309 123 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 123 L C -1.620 175.243 176.870 -0.012 0.000 1.036 123 L CA -1.047 53.754 54.840 -0.065 0.000 0.806 123 L CB 0.901 42.921 42.059 -0.066 0.000 1.220 123 L HN 0.579 nan 8.230 nan 0.000 0.429 124 P HA 0.298 nan 4.420 nan 0.000 0.293 124 P C -0.989 176.344 177.300 0.056 0.000 1.304 124 P CA -0.586 62.582 63.100 0.112 0.000 0.767 124 P CB 1.044 32.877 31.700 0.222 0.000 1.247 125 S N -1.746 113.989 115.700 0.058 0.000 2.578 125 S HA 0.548 5.018 4.470 -0.000 0.000 0.301 125 S C 1.144 175.762 174.600 0.030 0.000 1.091 125 S CA -0.121 58.090 58.200 0.018 0.000 1.032 125 S CB 1.234 64.432 63.200 -0.003 0.000 1.064 125 S HN 0.511 nan 8.310 nan 0.000 0.508 126 A N 2.641 125.469 122.820 0.014 0.000 1.986 126 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 126 A C 2.293 179.886 177.584 0.015 0.000 1.171 126 A CA 2.402 54.449 52.037 0.017 0.000 0.640 126 A CB -1.443 17.559 19.000 0.004 0.000 0.811 126 A HN 1.493 nan 8.150 nan 0.000 0.451 127 S N -0.210 115.490 115.700 -0.000 0.000 2.496 127 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 127 S C 0.104 174.683 174.600 -0.034 0.000 0.996 127 S CA 0.104 58.295 58.200 -0.015 0.000 0.927 127 S CB -0.412 62.774 63.200 -0.024 0.000 0.774 127 S HN 0.463 nan 8.310 nan 0.000 0.524 128 D N 2.375 122.752 120.400 -0.039 0.000 2.400 128 D HA 0.319 4.959 4.640 -0.000 0.000 0.238 128 D C -0.736 175.474 176.300 -0.150 0.000 1.157 128 D CA 0.425 54.340 54.000 -0.142 0.000 0.889 128 D CB 0.379 41.058 40.800 -0.201 0.000 1.199 128 D HN 0.342 nan 8.370 nan 0.000 0.436 129 D N 0.140 120.349 120.400 -0.320 0.000 2.471 129 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 129 D C -1.204 174.899 176.300 -0.328 0.000 1.116 129 D CA -0.547 53.328 54.000 -0.207 0.000 0.853 129 D CB 0.319 41.040 40.800 -0.131 0.000 1.123 129 D HN 0.062 nan 8.370 nan 0.000 0.540 130 F N 2.573 122.518 119.950 -0.008 0.000 2.361 130 F HA 0.530 5.057 4.527 -0.000 0.000 0.364 130 F C 0.893 176.691 175.800 -0.005 0.000 1.120 130 F CA -1.021 56.975 58.000 -0.007 0.000 1.102 130 F CB 1.204 40.199 39.000 -0.009 0.000 1.183 130 F HN 0.281 nan 8.300 nan 0.000 0.476 131 A N 2.374 125.261 122.820 0.112 0.000 2.445 131 A HA 0.585 4.905 4.320 -0.000 0.000 0.242 131 A C 0.361 177.990 177.584 0.074 0.000 1.075 131 A CA -0.328 51.749 52.037 0.066 0.000 0.777 131 A CB 0.005 19.027 19.000 0.036 0.000 1.013 131 A HN 0.925 nan 8.150 nan 0.000 0.493 132 A N 1.095 123.945 122.820 0.049 0.000 2.505 132 A HA 0.490 4.810 4.320 -0.000 0.000 0.271 132 A C 1.424 179.028 177.584 0.033 0.000 1.112 132 A CA 0.770 52.829 52.037 0.038 0.000 0.781 132 A CB -1.036 17.979 19.000 0.026 0.000 1.059 132 A HN 2.631 nan 8.150 nan 0.000 0.508 133 G N 2.090 110.909 108.800 0.033 0.000 2.336 133 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.194 133 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.194 133 G C 0.402 175.322 174.900 0.035 0.000 0.999 133 G CA 0.009 45.125 45.100 0.027 0.000 0.669 133 G HN 1.077 nan 8.290 nan 0.000 0.482 134 T N 2.471 117.055 114.554 0.050 0.000 2.905 134 T HA 0.376 4.726 4.350 -0.000 0.000 0.299 134 T C 0.623 175.352 174.700 0.047 0.000 1.024 134 T CA 1.044 63.181 62.100 0.062 0.000 1.151 134 T CB 1.103 70.036 68.868 0.110 0.000 0.987 134 T HN 0.181 nan 8.240 nan 0.000 0.535 135 T N 4.352 118.933 114.554 0.046 0.000 2.848 135 T HA 0.240 4.590 4.350 -0.000 0.000 0.283 135 T C 0.576 175.295 174.700 0.033 0.000 0.919 135 T CA -0.421 61.700 62.100 0.036 0.000 1.071 135 T CB -0.771 68.121 68.868 0.041 0.000 0.912 135 T HN 0.699 nan 8.240 nan 0.000 0.570 136 C N 3.191 122.495 119.300 0.007 0.000 2.484 136 C HA 0.858 5.318 4.460 -0.000 0.000 0.409 136 C C 0.278 175.247 174.990 -0.035 0.000 1.434 136 C CA -0.797 58.211 59.018 -0.018 0.000 1.913 136 C CB 1.111 28.814 27.740 -0.062 0.000 2.028 136 C HN 0.523 nan 8.230 nan 0.000 0.516 137 V N 0.187 120.052 119.914 -0.081 0.000 2.760 137 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 137 V C -0.297 175.647 176.094 -0.250 0.000 1.077 137 V CA -0.115 62.082 62.300 -0.172 0.000 0.910 137 V CB 1.862 33.539 31.823 -0.244 0.000 1.008 137 V HN 0.992 nan 8.190 nan 0.000 0.424 138 T N 2.520 116.909 114.554 -0.275 0.000 2.900 138 T HA 0.820 5.170 4.350 -0.000 0.000 0.295 138 T C -0.562 173.928 174.700 -0.349 0.000 1.044 138 T CA 0.030 61.975 62.100 -0.257 0.000 0.995 138 T CB 1.724 70.505 68.868 -0.145 0.000 1.072 138 T HN 1.101 nan 8.240 nan 0.000 0.473 139 T N 0.270 114.608 114.554 -0.361 0.000 2.883 139 T HA 0.940 5.290 4.350 -0.000 0.000 0.296 139 T C -0.007 174.521 174.700 -0.287 0.000 1.117 139 T CA -0.258 61.589 62.100 -0.422 0.000 1.006 139 T CB 1.629 70.104 68.868 -0.655 0.000 1.191 139 T HN 1.298 nan 8.240 nan 0.000 0.508 140 G N -0.590 107.990 108.800 -0.366 0.000 2.336 140 G HA2 0.331 4.291 3.960 -0.000 0.000 0.300 140 G HA3 0.331 4.291 3.960 -0.000 0.000 0.300 140 G C -1.467 173.214 174.900 -0.365 0.000 1.375 140 G CA -0.839 44.095 45.100 -0.277 0.000 0.885 140 G HN 0.698 nan 8.290 nan 0.000 0.599 141 W N 1.443 122.711 121.300 -0.054 0.000 2.937 141 W HA 0.444 5.104 4.660 -0.000 0.000 0.435 141 W C 0.937 177.482 176.519 0.043 0.000 0.912 141 W CA -0.080 57.224 57.345 -0.069 0.000 2.209 141 W CB 0.903 30.225 29.460 -0.230 0.000 1.144 141 W HN 0.824 nan 8.180 nan 0.000 0.762 142 G N 0.477 109.402 108.800 0.209 0.000 2.543 142 G HA2 0.430 4.390 3.960 -0.000 0.000 0.290 142 G HA3 0.430 4.390 3.960 -0.000 0.000 0.290 142 G C -0.033 174.952 174.900 0.141 0.000 1.310 142 G CA -0.819 44.396 45.100 0.192 0.000 1.025 142 G HN -0.031 nan 8.290 nan 0.000 0.502 143 L N 0.238 121.540 121.223 0.131 0.000 2.559 143 L HA 0.033 4.373 4.340 -0.000 0.000 0.282 143 L C 2.042 178.961 176.870 0.083 0.000 1.232 143 L CA 0.396 55.299 54.840 0.106 0.000 0.885 143 L CB 0.536 42.661 42.059 0.111 0.000 1.131 143 L HN 0.797 nan 8.230 nan 0.000 0.498 144 T N -0.219 114.374 114.554 0.066 0.000 3.081 144 T HA 0.071 4.421 4.350 -0.000 0.000 0.255 144 T C 0.691 175.424 174.700 0.054 0.000 1.113 144 T CA 0.050 62.180 62.100 0.049 0.000 1.082 144 T CB 0.190 69.079 68.868 0.036 0.000 0.939 144 T HN 0.615 nan 8.240 nan 0.000 0.506 145 R N -0.524 120.016 120.500 0.067 0.000 2.668 145 R HA 0.461 4.801 4.340 -0.000 0.000 0.272 145 R C -1.222 175.147 176.300 0.116 0.000 1.019 145 R CA -0.987 55.160 56.100 0.079 0.000 0.894 145 R CB 1.174 31.502 30.300 0.046 0.000 1.228 145 R HN 0.157 nan 8.270 nan 0.000 0.460 146 Y N 0.000 120.312 120.300 0.020 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 146 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758