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 4cha_1_B 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 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 6.189 126.110 119.914 0.011 0.000 2.546 17 V HA 0.369 4.487 4.120 -0.002 0.000 0.284 17 V C 0.972 177.070 176.094 0.006 0.000 1.050 17 V CA -0.273 62.038 62.300 0.019 0.000 0.981 17 V CB 1.183 33.028 31.823 0.036 0.000 0.990 17 V HN 0.982 nan 8.190 nan 0.000 0.474 18 N N 2.321 121.025 118.700 0.007 0.000 2.776 18 N HA -0.146 4.593 4.740 -0.002 0.000 0.250 18 N C 0.524 176.032 175.510 -0.002 0.000 1.112 18 N CA 0.944 53.997 53.050 0.004 0.000 0.733 18 N CB -0.502 37.989 38.487 0.007 0.000 1.097 18 N HN 0.938 nan 8.380 nan 0.000 0.558 19 G N 0.007 108.801 108.800 -0.010 0.000 2.531 19 G HA2 0.560 4.519 3.960 -0.002 0.000 0.281 19 G HA3 0.560 4.519 3.960 -0.002 0.000 0.281 19 G C -0.035 174.860 174.900 -0.009 0.000 1.382 19 G CA -0.117 44.971 45.100 -0.019 0.000 1.045 19 G HN 0.255 nan 8.290 nan 0.000 0.533 20 E N -0.629 119.567 120.200 -0.007 0.000 2.413 20 E HA 0.267 4.616 4.350 -0.002 0.000 0.277 20 E C -1.115 175.496 176.600 0.019 0.000 0.958 20 E CA -0.891 55.516 56.400 0.012 0.000 0.779 20 E CB 1.583 31.299 29.700 0.027 0.000 1.278 20 E HN 0.557 nan 8.360 nan 0.000 0.456 21 E N 0.708 120.931 120.200 0.038 0.000 2.415 21 E HA 0.333 4.681 4.350 -0.002 0.000 0.263 21 E C -0.495 176.188 176.600 0.140 0.000 0.995 21 E CA -0.105 56.343 56.400 0.081 0.000 0.915 21 E CB 0.644 30.419 29.700 0.125 0.000 0.951 21 E HN 0.557 nan 8.360 nan 0.000 0.449 22 A N 3.568 126.512 122.820 0.207 0.000 2.287 22 A HA 0.310 4.629 4.320 -0.002 0.000 0.273 22 A C -0.373 177.301 177.584 0.150 0.000 1.091 22 A CA -0.689 51.487 52.037 0.232 0.000 0.817 22 A CB 0.852 20.064 19.000 0.353 0.000 1.069 22 A HN 0.502 nan 8.150 nan 0.000 0.492 23 V N 2.395 122.282 119.914 -0.044 0.000 2.572 23 V HA 0.179 4.298 4.120 -0.002 0.000 0.291 23 V C -2.068 173.818 176.094 -0.346 0.000 1.039 23 V CA -0.902 61.271 62.300 -0.211 0.000 1.055 23 V CB 0.468 32.154 31.823 -0.228 0.000 0.969 23 V HN 0.740 nan 8.190 nan 0.000 0.482 24 P HA 0.208 nan 4.420 nan 0.000 0.264 24 P C 0.981 178.080 177.300 -0.335 0.000 1.193 24 P CA 1.195 63.855 63.100 -0.732 0.000 0.763 24 P CB 0.582 31.621 31.700 -1.101 0.000 0.810 25 G N 2.634 111.323 108.800 -0.185 0.000 2.184 25 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.264 25 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.264 25 G C 1.168 175.896 174.900 -0.288 0.000 0.975 25 G CA 0.643 45.636 45.100 -0.180 0.000 0.642 25 G HN 0.632 nan 8.290 nan 0.000 0.536 26 S N -1.601 113.862 115.700 -0.395 0.000 2.515 26 S HA 0.154 4.623 4.470 -0.002 0.000 0.231 26 S C 0.694 174.702 174.600 -0.986 0.000 0.987 26 S CA 0.816 58.614 58.200 -0.669 0.000 0.936 26 S CB -0.271 62.488 63.200 -0.735 0.000 0.766 26 S HN 0.699 nan 8.310 nan 0.000 0.528 27 W N 2.106 123.103 121.300 -0.506 0.000 2.148 27 W HA 0.432 5.091 4.660 -0.002 0.000 0.288 27 W C -2.181 173.798 176.519 -0.900 0.000 0.920 27 W CA -1.986 54.798 57.345 -0.934 0.000 1.904 27 W CB 1.179 30.258 29.460 -0.635 0.000 2.083 27 W HN 0.070 nan 8.180 nan 0.000 0.398 28 P HA -0.158 nan 4.420 nan 0.000 0.230 28 P C 0.752 177.954 177.300 -0.162 0.000 1.158 28 P CA 1.347 64.244 63.100 -0.338 0.000 0.769 28 P CB 0.100 31.645 31.700 -0.259 0.000 0.807 29 W N -0.365 120.958 121.300 0.038 0.000 2.863 29 W HA 0.339 4.997 4.660 -0.002 0.000 0.258 29 W C 0.771 177.339 176.519 0.081 0.000 1.298 29 W CA -0.450 56.912 57.345 0.028 0.000 1.451 29 W CB -1.488 27.989 29.460 0.029 0.000 1.107 29 W HN -0.166 nan 8.180 nan 0.000 0.641 30 Q N 2.884 122.696 119.800 0.019 0.000 2.274 30 Q HA 0.277 4.616 4.340 -0.002 0.000 0.280 30 Q C -0.186 175.948 176.000 0.222 0.000 1.047 30 Q CA 0.095 55.976 55.803 0.130 0.000 0.907 30 Q CB 0.867 29.601 28.738 -0.007 0.000 1.171 30 Q HN 0.258 nan 8.270 nan 0.000 0.381 31 V N 0.645 120.709 119.914 0.251 0.000 3.074 31 V HA 0.845 4.963 4.120 -0.002 0.000 0.314 31 V C -0.636 175.599 176.094 0.236 0.000 1.117 31 V CA -0.831 61.599 62.300 0.216 0.000 1.014 31 V CB 2.086 33.988 31.823 0.131 0.000 1.057 31 V HN 0.686 nan 8.190 nan 0.000 0.438 32 S N 2.175 117.920 115.700 0.076 0.000 2.473 32 S HA 0.744 5.212 4.470 -0.002 0.000 0.307 32 S C -0.765 173.713 174.600 -0.203 0.000 1.094 32 S CA -0.728 57.442 58.200 -0.050 0.000 1.070 32 S CB 0.648 63.657 63.200 -0.318 0.000 1.019 32 S HN 0.763 nan 8.310 nan 0.000 0.480 33 L N 4.694 125.642 121.223 -0.459 0.000 2.272 33 L HA 0.535 4.874 4.340 -0.002 0.000 0.289 33 L C 0.078 176.548 176.870 -0.666 0.000 1.032 33 L CA -0.537 53.946 54.840 -0.596 0.000 0.810 33 L CB 1.299 42.834 42.059 -0.873 0.000 1.205 33 L HN 0.616 nan 8.230 nan 0.000 0.422 34 Q N 1.670 121.361 119.800 -0.181 0.000 2.345 34 Q HA 0.296 4.634 4.340 -0.002 0.000 0.268 34 Q C -0.926 175.247 176.000 0.288 0.000 1.054 34 Q CA -0.966 54.848 55.803 0.018 0.000 0.835 34 Q CB 2.748 31.478 28.738 -0.014 0.000 1.339 34 Q HN 0.642 nan 8.270 nan 0.000 0.447 35 D N 0.578 121.152 120.400 0.291 0.000 2.478 35 D HA 0.050 4.689 4.640 -0.002 0.000 0.274 35 D C 0.618 176.983 176.300 0.108 0.000 1.234 35 D CA -0.436 53.653 54.000 0.149 0.000 1.069 35 D CB 0.628 41.455 40.800 0.044 0.000 1.113 35 D HN 0.150 nan 8.370 nan 0.000 0.571 36 K N -1.032 119.402 120.400 0.057 0.000 2.211 36 K HA -0.077 4.241 4.320 -0.002 0.000 0.203 36 K C 1.876 178.508 176.600 0.055 0.000 1.050 36 K CA 1.343 57.655 56.287 0.042 0.000 0.945 36 K CB -0.788 31.721 32.500 0.015 0.000 0.732 36 K HN 0.734 nan 8.250 nan 0.000 0.451 37 T N -2.986 111.617 114.554 0.081 0.000 3.035 37 T HA 0.014 4.363 4.350 -0.002 0.000 0.268 37 T C 1.206 175.968 174.700 0.104 0.000 1.109 37 T CA 1.236 63.384 62.100 0.080 0.000 1.119 37 T CB -0.062 68.847 68.868 0.069 0.000 0.900 37 T HN 0.304 nan 8.240 nan 0.000 0.503 38 G N 0.934 109.811 108.800 0.129 0.000 2.131 38 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.201 38 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.201 38 G C -0.250 174.749 174.900 0.166 0.000 1.000 38 G CA -0.082 45.083 45.100 0.107 0.000 0.680 38 G HN 0.894 nan 8.290 nan 0.000 0.514 39 F N 1.180 121.165 119.950 0.058 0.000 2.469 39 F HA 0.761 5.288 4.527 -0.000 0.000 0.332 39 F C 0.329 176.217 175.800 0.147 0.000 1.103 39 F CA -1.746 56.303 58.000 0.080 0.000 0.979 39 F CB 1.037 40.080 39.000 0.072 0.000 1.137 39 F HN 0.258 nan 8.300 nan 0.000 0.463 40 H N 5.883 124.638 119.070 -0.526 0.000 3.046 40 H HA 0.133 4.687 4.556 -0.003 0.000 0.303 40 H C 0.043 174.768 175.328 -1.004 0.000 1.002 40 H CA 0.889 56.552 56.048 -0.643 0.000 1.460 40 H CB 0.310 29.802 29.762 -0.449 0.000 1.493 40 H HN 0.654 nan 8.280 nan 0.000 0.559 41 F N 1.093 120.383 119.950 -1.101 0.000 2.789 41 F HA 0.426 4.951 4.527 -0.003 0.000 0.320 41 F C -0.223 175.256 175.800 -0.534 0.000 1.079 41 F CA -0.668 56.876 58.000 -0.760 0.000 1.205 41 F CB 0.070 38.782 39.000 -0.480 0.000 1.046 41 F HN 0.414 nan 8.300 nan 0.000 0.586 42 c N 0.404 118.180 118.600 -1.374 0.000 3.306 42 c HA 0.757 5.326 4.570 -0.002 0.000 0.335 42 c C 0.520 174.171 174.090 -0.732 0.000 1.382 42 c CA -0.602 55.223 56.329 -0.841 0.000 1.254 42 c CB 1.191 43.315 42.510 -0.644 0.000 1.555 42 c HN 0.675 nan 8.230 nan 0.000 0.463 43 G N -0.239 108.425 108.800 -0.227 0.000 2.601 43 G HA2 0.844 4.802 3.960 -0.002 0.000 0.317 43 G HA3 0.844 4.802 3.960 -0.002 0.000 0.317 43 G C -0.360 174.513 174.900 -0.046 0.000 1.246 43 G CA 0.162 45.274 45.100 0.019 0.000 1.012 43 G HN 1.466 nan 8.290 nan 0.000 0.494 44 G N -1.726 107.101 108.800 0.045 0.000 2.495 44 G HA2 0.550 4.508 3.960 -0.002 0.000 0.294 44 G HA3 0.550 4.508 3.960 -0.002 0.000 0.294 44 G C -1.383 173.594 174.900 0.129 0.000 1.397 44 G CA -0.298 44.831 45.100 0.048 0.000 0.790 44 G HN 0.967 nan 8.290 nan 0.000 0.486 45 S N -0.590 115.191 115.700 0.136 0.000 2.547 45 S HA 0.559 5.027 4.470 -0.002 0.000 0.281 45 S C -0.451 174.267 174.600 0.197 0.000 1.118 45 S CA -0.551 57.777 58.200 0.212 0.000 0.947 45 S CB 1.651 64.950 63.200 0.165 0.000 1.053 45 S HN 0.593 nan 8.310 nan 0.000 0.482 46 L N 3.356 124.739 121.223 0.266 0.000 2.367 46 L HA 0.358 4.697 4.340 -0.002 0.000 0.275 46 L C 1.053 178.058 176.870 0.225 0.000 1.129 46 L CA 0.011 55.014 54.840 0.272 0.000 0.839 46 L CB 0.426 42.674 42.059 0.316 0.000 1.133 46 L HN 0.808 nan 8.230 nan 0.000 0.453 47 I N -0.842 119.863 120.570 0.224 0.000 4.323 47 I HA 0.354 4.522 4.170 -0.002 0.000 0.328 47 I C 0.284 176.532 176.117 0.218 0.000 1.310 47 I CA -0.244 61.141 61.300 0.141 0.000 1.186 47 I CB 0.411 38.441 38.000 0.050 0.000 1.130 47 I HN 0.552 nan 8.210 nan 0.000 0.411 48 N N 0.413 119.312 118.700 0.333 0.000 2.825 48 N HA 0.223 4.961 4.740 -0.002 0.000 0.253 48 N C -0.383 175.296 175.510 0.282 0.000 1.426 48 N CA -0.656 52.592 53.050 0.331 0.000 0.851 48 N CB 1.859 40.533 38.487 0.312 0.000 1.470 48 N HN -0.019 nan 8.380 nan 0.000 0.517 49 E N -0.123 119.989 120.200 -0.145 0.000 2.418 49 E HA -0.004 4.344 4.350 -0.002 0.000 0.197 49 E C 0.206 176.758 176.600 -0.081 0.000 1.026 49 E CA 0.734 56.892 56.400 -0.404 0.000 0.862 49 E CB 0.110 29.431 29.700 -0.633 0.000 0.799 49 E HN 0.342 nan 8.360 nan 0.000 0.518 50 N N -1.070 117.642 118.700 0.020 0.000 2.197 50 N HA 0.037 4.776 4.740 -0.002 0.000 0.201 50 N C -0.700 174.702 175.510 -0.180 0.000 1.148 50 N CA 0.244 53.237 53.050 -0.094 0.000 0.883 50 N CB 0.682 39.085 38.487 -0.140 0.000 1.012 50 N HN 0.020 nan 8.380 nan 0.000 0.507 51 W N 0.492 121.818 121.300 0.044 0.000 3.032 51 W HA 0.557 5.216 4.660 -0.002 0.000 0.335 51 W C -0.670 175.894 176.519 0.075 0.000 1.154 51 W CA -0.572 56.801 57.345 0.048 0.000 1.204 51 W CB 1.145 30.610 29.460 0.008 0.000 1.416 51 W HN -0.447 nan 8.180 nan 0.000 0.521 52 V N 3.041 123.144 119.914 0.316 0.000 2.604 52 V HA 0.584 4.703 4.120 -0.002 0.000 0.305 52 V C -0.838 175.365 176.094 0.183 0.000 1.043 52 V CA -1.182 61.245 62.300 0.211 0.000 0.888 52 V CB 1.744 33.655 31.823 0.146 0.000 0.995 52 V HN 0.373 nan 8.190 nan 0.000 0.429 53 V N 4.419 124.407 119.914 0.123 0.000 2.483 53 V HA 0.868 4.987 4.120 -0.002 0.000 0.295 53 V C -0.122 175.999 176.094 0.045 0.000 1.035 53 V CA 0.498 62.843 62.300 0.076 0.000 0.896 53 V CB 1.926 33.769 31.823 0.032 0.000 0.986 53 V HN 1.084 nan 8.190 nan 0.000 0.447 54 T N 4.236 118.803 114.554 0.021 0.000 2.647 54 T HA 0.776 5.124 4.350 -0.002 0.000 0.295 54 T C -0.650 174.016 174.700 -0.057 0.000 1.126 54 T CA 0.076 62.161 62.100 -0.026 0.000 1.040 54 T CB 1.614 70.454 68.868 -0.047 0.000 1.472 54 T HN 1.345 nan 8.240 nan 0.000 0.500 55 A N 0.417 123.165 122.820 -0.121 0.000 2.304 55 A HA 0.743 5.062 4.320 -0.002 0.000 0.301 55 A C 1.395 178.821 177.584 -0.265 0.000 1.132 55 A CA 0.204 52.144 52.037 -0.162 0.000 0.819 55 A CB 0.425 19.315 19.000 -0.183 0.000 1.094 55 A HN 1.156 nan 8.150 nan 0.000 0.492 56 A N 0.969 123.589 122.820 -0.333 0.000 1.969 56 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 56 A C 1.748 178.996 177.584 -0.560 0.000 1.169 56 A CA 1.663 53.357 52.037 -0.570 0.000 0.635 56 A CB -0.946 17.409 19.000 -1.076 0.000 0.810 56 A HN 1.074 nan 8.150 nan 0.000 0.445 57 H N -1.773 117.078 119.070 -0.365 0.000 2.545 57 H HA -0.063 4.492 4.556 -0.003 0.000 0.282 57 H C 1.748 177.090 175.328 0.023 0.000 1.020 57 H CA 1.279 57.303 56.048 -0.041 0.000 1.243 57 H CB -0.904 28.940 29.762 0.138 0.000 1.377 57 H HN 0.397 nan 8.280 nan 0.000 0.581 58 c N 1.134 119.505 118.600 -0.381 0.000 2.419 58 c HA 0.076 4.644 4.570 -0.002 0.000 0.283 58 c C 2.061 176.174 174.090 0.039 0.000 1.373 58 c CA 1.073 57.325 56.329 -0.127 0.000 1.781 58 c CB -1.330 41.113 42.510 -0.112 0.000 1.886 58 c HN 0.929 nan 8.230 nan 0.000 0.520 59 G N 0.797 109.583 108.800 -0.023 0.000 2.305 59 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.287 59 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.287 59 G C 0.064 174.943 174.900 -0.035 0.000 1.036 59 G CA 0.356 45.441 45.100 -0.025 0.000 0.887 59 G HN 0.446 nan 8.290 nan 0.000 0.505 60 V N 0.787 120.722 119.914 0.034 0.000 2.763 60 V HA 0.524 4.643 4.120 -0.002 0.000 0.306 60 V C 1.180 177.278 176.094 0.008 0.000 1.059 60 V CA 0.831 63.178 62.300 0.078 0.000 1.138 60 V CB 1.045 32.950 31.823 0.136 0.000 0.940 60 V HN 0.984 nan 8.190 nan 0.000 0.489 61 T N -0.073 114.479 114.554 -0.003 0.000 2.907 61 T HA 0.273 4.622 4.350 -0.002 0.000 0.290 61 T C 0.662 175.357 174.700 -0.009 0.000 1.066 61 T CA -0.259 61.827 62.100 -0.023 0.000 1.012 61 T CB 1.650 70.490 68.868 -0.046 0.000 1.184 61 T HN 0.479 nan 8.240 nan 0.000 0.522 62 T N 1.033 115.573 114.554 -0.023 0.000 3.155 62 T HA 0.018 4.366 4.350 -0.002 0.000 0.264 62 T C 1.780 176.473 174.700 -0.012 0.000 1.160 62 T CA 1.095 63.183 62.100 -0.021 0.000 1.075 62 T CB -0.383 68.462 68.868 -0.038 0.000 0.921 62 T HN 0.639 nan 8.240 nan 0.000 0.533 63 S N 0.306 115.999 115.700 -0.011 0.000 2.458 63 S HA 0.027 4.496 4.470 -0.002 0.000 0.223 63 S C 0.623 175.231 174.600 0.013 0.000 1.019 63 S CA 0.072 58.267 58.200 -0.008 0.000 0.937 63 S CB 0.016 63.202 63.200 -0.024 0.000 0.788 63 S HN 0.419 nan 8.310 nan 0.000 0.511 64 D N 0.859 121.279 120.400 0.034 0.000 2.358 64 D HA 0.326 4.965 4.640 -0.002 0.000 0.244 64 D C -0.394 175.951 176.300 0.075 0.000 1.163 64 D CA 0.027 54.090 54.000 0.104 0.000 0.945 64 D CB 1.393 42.329 40.800 0.226 0.000 1.152 64 D HN -0.011 nan 8.370 nan 0.000 0.451 65 V N 0.957 120.916 119.914 0.075 0.000 2.769 65 V HA 0.286 4.405 4.120 -0.002 0.000 0.312 65 V C -0.108 175.986 176.094 0.001 0.000 1.061 65 V CA -0.816 61.501 62.300 0.028 0.000 0.931 65 V CB 2.385 34.219 31.823 0.019 0.000 1.010 65 V HN 0.236 nan 8.190 nan 0.000 0.433 66 V N 4.468 124.381 119.914 -0.003 0.000 2.394 66 V HA 0.481 4.599 4.120 -0.002 0.000 0.282 66 V C -0.335 175.756 176.094 -0.006 0.000 1.031 66 V CA -0.442 61.853 62.300 -0.010 0.000 0.881 66 V CB 1.709 33.543 31.823 0.017 0.000 0.982 66 V HN 0.580 nan 8.190 nan 0.000 0.451 67 V N 4.285 124.186 119.914 -0.022 0.000 2.409 67 V HA 0.842 4.960 4.120 -0.002 0.000 0.291 67 V C 0.261 176.373 176.094 0.029 0.000 1.020 67 V CA -0.430 61.861 62.300 -0.016 0.000 0.848 67 V CB 1.464 33.245 31.823 -0.070 0.000 0.990 67 V HN 0.990 nan 8.190 nan 0.000 0.430 68 A N 3.009 125.863 122.820 0.058 0.000 2.356 68 A HA 0.839 5.158 4.320 -0.002 0.000 0.323 68 A C 0.947 178.586 177.584 0.093 0.000 1.119 68 A CA -0.094 52.001 52.037 0.098 0.000 0.790 68 A CB 1.387 20.459 19.000 0.120 0.000 1.273 68 A HN 2.104 nan 8.150 nan 0.000 0.452 69 G N 0.026 108.891 108.800 0.110 0.000 2.160 69 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.251 69 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.251 69 G C 0.070 175.049 174.900 0.132 0.000 1.008 69 G CA 0.774 45.933 45.100 0.099 0.000 0.724 69 G HN 1.116 nan 8.290 nan 0.000 0.514 70 E N -1.328 118.980 120.200 0.180 0.000 2.242 70 E HA 0.713 5.061 4.350 -0.002 0.000 0.275 70 E C 0.587 177.446 176.600 0.431 0.000 1.002 70 E CA -0.974 55.550 56.400 0.207 0.000 0.841 70 E CB 0.614 30.342 29.700 0.047 0.000 1.109 70 E HN 0.195 nan 8.360 nan 0.000 0.394 71 F N 2.273 122.354 119.950 0.218 0.000 2.362 71 F HA 0.281 4.807 4.527 -0.002 0.000 0.264 71 F C 0.017 176.025 175.800 0.347 0.000 0.905 71 F CA -0.012 58.150 58.000 0.270 0.000 1.142 71 F CB 0.486 39.559 39.000 0.122 0.000 1.250 71 F HN 0.414 nan 8.300 nan 0.000 0.771 72 D N 1.257 121.733 120.400 0.127 0.000 2.280 72 D HA 0.164 4.803 4.640 -0.002 0.000 0.236 72 D C 0.167 176.441 176.300 -0.043 0.000 1.082 72 D CA 0.009 53.998 54.000 -0.019 0.000 0.834 72 D CB 1.817 42.651 40.800 0.056 0.000 1.100 72 D HN 0.415 nan 8.370 nan 0.000 0.486 73 Q N 1.767 121.490 119.800 -0.128 0.000 2.482 73 Q HA 0.066 4.405 4.340 -0.002 0.000 0.209 73 Q C 1.404 177.344 176.000 -0.100 0.000 0.961 73 Q CA 0.191 55.872 55.803 -0.204 0.000 0.945 73 Q CB 0.609 29.124 28.738 -0.372 0.000 1.012 73 Q HN 0.528 nan 8.270 nan 0.000 0.515 74 G N -0.204 108.565 108.800 -0.052 0.000 3.126 74 G HA2 0.017 3.975 3.960 -0.002 0.000 0.224 74 G HA3 0.017 3.975 3.960 -0.002 0.000 0.224 74 G C 0.333 175.229 174.900 -0.006 0.000 1.142 74 G CA -0.234 44.853 45.100 -0.023 0.000 0.759 74 G HN 0.047 nan 8.290 nan 0.000 0.550 75 S N 1.037 116.737 115.700 0.001 0.000 2.544 75 S HA 0.148 4.617 4.470 -0.002 0.000 0.290 75 S C 1.763 176.367 174.600 0.008 0.000 1.276 75 S CA -0.134 58.076 58.200 0.017 0.000 1.075 75 S CB 1.012 64.232 63.200 0.033 0.000 0.849 75 S HN 0.360 nan 8.310 nan 0.000 0.494 76 S N 2.869 118.576 115.700 0.012 0.000 2.402 76 S HA -0.046 4.422 4.470 -0.002 0.000 0.233 76 S C 0.727 175.332 174.600 0.008 0.000 1.030 76 S CA 0.744 58.950 58.200 0.009 0.000 1.003 76 S CB -0.030 63.177 63.200 0.012 0.000 0.813 76 S HN 0.667 nan 8.310 nan 0.000 0.477 77 S N -0.512 115.196 115.700 0.012 0.000 2.697 77 S HA 0.274 4.743 4.470 -0.002 0.000 0.313 77 S C -1.609 173.003 174.600 0.021 0.000 0.954 77 S CA -0.695 57.513 58.200 0.013 0.000 0.831 77 S CB 1.033 64.240 63.200 0.011 0.000 1.030 77 S HN 0.311 nan 8.310 nan 0.000 0.466 78 E N 1.383 121.598 120.200 0.025 0.000 2.423 78 E HA 0.401 4.749 4.350 -0.002 0.000 0.269 78 E C -1.134 175.485 176.600 0.032 0.000 0.948 78 E CA -0.899 55.523 56.400 0.037 0.000 0.802 78 E CB 1.605 31.338 29.700 0.056 0.000 1.339 78 E HN 0.402 nan 8.360 nan 0.000 0.445 79 K N 2.192 122.614 120.400 0.037 0.000 2.206 79 K HA 0.270 4.589 4.320 -0.002 0.000 0.268 79 K C -0.131 176.494 176.600 0.041 0.000 1.111 79 K CA -0.012 56.295 56.287 0.033 0.000 0.955 79 K CB -0.348 32.169 32.500 0.028 0.000 1.406 79 K HN 0.289 nan 8.250 nan 0.000 0.427 80 I N -1.526 119.065 120.570 0.035 0.000 3.133 80 I HA 0.389 4.557 4.170 -0.002 0.000 0.311 80 I C -0.844 175.294 176.117 0.034 0.000 1.072 80 I CA -1.172 60.150 61.300 0.037 0.000 1.015 80 I CB 1.741 39.754 38.000 0.022 0.000 1.233 80 I HN 0.204 nan 8.210 nan 0.000 0.473 81 Q N 1.748 121.571 119.800 0.038 0.000 2.320 81 Q HA 0.436 4.775 4.340 -0.002 0.000 0.268 81 Q C -1.505 174.512 176.000 0.028 0.000 1.023 81 Q CA -0.776 55.051 55.803 0.039 0.000 0.744 81 Q CB 2.227 31.000 28.738 0.059 0.000 1.246 81 Q HN 0.454 nan 8.270 nan 0.000 0.462 82 K N 2.935 123.345 120.400 0.017 0.000 2.292 82 K HA 0.392 4.711 4.320 -0.002 0.000 0.270 82 K C -0.866 175.740 176.600 0.011 0.000 1.062 82 K CA -0.066 56.226 56.287 0.009 0.000 0.916 82 K CB 0.820 33.321 32.500 0.003 0.000 1.166 82 K HN 0.360 nan 8.250 nan 0.000 0.458 83 L N 3.585 124.816 121.223 0.013 0.000 2.282 83 L HA 0.374 4.712 4.340 -0.002 0.000 0.288 83 L C 0.166 177.037 176.870 0.001 0.000 1.033 83 L CA -0.793 54.053 54.840 0.009 0.000 0.807 83 L CB 0.960 43.032 42.059 0.020 0.000 1.209 83 L HN 0.387 nan 8.230 nan 0.000 0.423 84 K N 3.658 124.054 120.400 -0.007 0.000 2.154 84 K HA 0.525 4.844 4.320 -0.002 0.000 0.264 84 K C -0.587 176.000 176.600 -0.022 0.000 1.008 84 K CA -0.538 55.742 56.287 -0.011 0.000 0.937 84 K CB 1.519 34.011 32.500 -0.014 0.000 1.002 84 K HN 0.419 nan 8.250 nan 0.000 0.469 85 I N 1.497 122.055 120.570 -0.019 0.000 2.385 85 I HA 0.084 4.252 4.170 -0.002 0.000 0.294 85 I C 0.954 177.044 176.117 -0.045 0.000 0.988 85 I CA -0.118 61.165 61.300 -0.029 0.000 1.265 85 I CB 1.734 39.730 38.000 -0.007 0.000 1.388 85 I HN 0.780 nan 8.210 nan 0.000 0.480 86 A N 5.753 128.533 122.820 -0.067 0.000 1.901 86 A HA 0.189 4.507 4.320 -0.002 0.000 0.210 86 A C 0.841 178.380 177.584 -0.075 0.000 1.208 86 A CA 0.887 52.882 52.037 -0.070 0.000 0.644 86 A CB 0.267 19.215 19.000 -0.086 0.000 0.863 86 A HN 0.699 nan 8.150 nan 0.000 0.454 87 K N -0.883 119.471 120.400 -0.077 0.000 2.546 87 K HA 0.548 4.866 4.320 -0.002 0.000 0.264 87 K C -2.033 174.507 176.600 -0.099 0.000 0.937 87 K CA -0.543 55.657 56.287 -0.145 0.000 0.833 87 K CB 2.377 34.725 32.500 -0.253 0.000 1.378 87 K HN -0.003 nan 8.250 nan 0.000 0.432 88 V N 3.954 123.753 119.914 -0.191 0.000 2.398 88 V HA 0.479 4.597 4.120 -0.002 0.000 0.286 88 V C -1.011 174.959 176.094 -0.206 0.000 1.026 88 V CA -0.540 61.718 62.300 -0.069 0.000 0.868 88 V CB 0.889 32.688 31.823 -0.041 0.000 0.982 88 V HN 0.560 nan 8.190 nan 0.000 0.443 89 F N 3.783 123.788 119.950 0.091 0.000 2.359 89 F HA 0.537 5.063 4.527 -0.002 0.000 0.370 89 F C 0.414 176.254 175.800 0.067 0.000 1.077 89 F CA -0.942 57.121 58.000 0.104 0.000 1.136 89 F CB 0.959 40.064 39.000 0.175 0.000 1.387 89 F HN 0.317 nan 8.300 nan 0.000 0.468 90 K N 1.475 121.961 120.400 0.144 0.000 2.185 90 K HA 0.179 4.497 4.320 -0.002 0.000 0.271 90 K C 0.259 176.932 176.600 0.122 0.000 1.013 90 K CA -0.711 55.629 56.287 0.088 0.000 0.943 90 K CB 0.525 33.047 32.500 0.037 0.000 0.998 90 K HN 0.353 nan 8.250 nan 0.000 0.468 91 N N 0.948 119.711 118.700 0.105 0.000 2.497 91 N HA -0.050 4.688 4.740 -0.002 0.000 0.271 91 N C 0.413 176.010 175.510 0.144 0.000 1.142 91 N CA 0.140 53.263 53.050 0.120 0.000 0.965 91 N CB 1.116 39.664 38.487 0.101 0.000 1.077 91 N HN 0.655 nan 8.380 nan 0.000 0.462 92 S N 3.573 119.345 115.700 0.119 0.000 2.474 92 S HA -0.037 4.431 4.470 -0.002 0.000 0.235 92 S C 1.104 175.767 174.600 0.106 0.000 0.997 92 S CA 0.624 58.889 58.200 0.108 0.000 0.949 92 S CB 0.000 63.249 63.200 0.081 0.000 0.766 92 S HN 0.580 nan 8.310 nan 0.000 0.517 93 K N 0.527 120.991 120.400 0.107 0.000 2.459 93 K HA 0.108 4.427 4.320 -0.002 0.000 0.193 93 K C 0.068 176.737 176.600 0.115 0.000 1.030 93 K CA -0.142 56.198 56.287 0.087 0.000 1.026 93 K CB -0.418 32.125 32.500 0.072 0.000 0.809 93 K HN 0.607 nan 8.250 nan 0.000 0.504 94 Y N 2.855 123.179 120.300 0.040 0.000 2.620 94 Y HA -0.043 4.505 4.550 -0.003 0.000 0.330 94 Y C 0.077 176.000 175.900 0.039 0.000 1.186 94 Y CA -0.457 57.670 58.100 0.045 0.000 1.467 94 Y CB 0.167 38.660 38.460 0.056 0.000 1.262 94 Y HN -0.084 nan 8.280 nan 0.000 0.550 95 N N 3.724 122.081 118.700 -0.572 0.000 2.558 95 N HA 0.053 4.791 4.740 -0.002 0.000 0.242 95 N C 0.300 175.315 175.510 -0.826 0.000 0.979 95 N CA 0.275 53.021 53.050 -0.506 0.000 0.931 95 N CB 1.019 39.369 38.487 -0.229 0.000 1.122 95 N HN 0.748 nan 8.380 nan 0.000 0.508 96 S N 2.625 117.901 115.700 -0.707 0.000 2.584 96 S HA -0.064 4.405 4.470 -0.002 0.000 0.240 96 S C 1.422 175.904 174.600 -0.197 0.000 0.975 96 S CA 0.615 58.551 58.200 -0.439 0.000 0.949 96 S CB -0.099 63.031 63.200 -0.115 0.000 0.761 96 S HN 0.563 nan 8.310 nan 0.000 0.536 97 L N -0.080 121.033 121.223 -0.183 0.000 2.467 97 L HA 0.204 4.542 4.340 -0.002 0.000 0.213 97 L C 2.602 179.423 176.870 -0.082 0.000 1.053 97 L CA 0.691 55.474 54.840 -0.094 0.000 0.847 97 L CB -0.610 41.405 42.059 -0.073 0.000 1.075 97 L HN 0.170 nan 8.230 nan 0.000 0.479 98 T N -0.084 114.406 114.554 -0.107 0.000 2.978 98 T HA 0.114 4.463 4.350 -0.002 0.000 0.262 98 T C 0.911 175.575 174.700 -0.059 0.000 1.063 98 T CA 0.449 62.505 62.100 -0.074 0.000 1.140 98 T CB 0.237 69.062 68.868 -0.071 0.000 0.886 98 T HN 0.128 nan 8.240 nan 0.000 0.470 99 I N 1.133 121.644 120.570 -0.098 0.000 5.719 99 I HA -0.152 4.017 4.170 -0.002 0.000 0.126 99 I C 0.115 176.283 176.117 0.086 0.000 1.816 99 I CA -0.076 61.233 61.300 0.016 0.000 2.038 99 I CB -2.816 35.215 38.000 0.050 0.000 3.381 99 I HN 0.272 nan 8.210 nan 0.000 0.169 100 N N 2.901 121.603 118.700 0.003 0.000 2.513 100 N HA 0.311 5.049 4.740 -0.002 0.000 0.274 100 N C 0.652 176.251 175.510 0.148 0.000 1.189 100 N CA 0.310 53.394 53.050 0.057 0.000 0.975 100 N CB 0.482 38.977 38.487 0.013 0.000 1.157 100 N HN 0.223 nan 8.380 nan 0.000 0.465 101 N N 0.854 119.644 118.700 0.150 0.000 2.727 101 N HA -0.219 4.519 4.740 -0.002 0.000 0.251 101 N C -1.286 174.396 175.510 0.287 0.000 1.040 101 N CA 0.432 53.586 53.050 0.174 0.000 0.712 101 N CB -1.078 37.494 38.487 0.142 0.000 0.912 101 N HN 0.621 nan 8.380 nan 0.000 0.545 102 D N 1.183 121.737 120.400 0.255 0.000 2.688 102 D HA 0.378 5.017 4.640 -0.002 0.000 0.228 102 D C 0.010 176.333 176.300 0.037 0.000 1.116 102 D CA 0.048 54.172 54.000 0.206 0.000 1.023 102 D CB -0.239 40.729 40.800 0.281 0.000 1.100 102 D HN 0.514 nan 8.370 nan 0.000 0.487 103 I N 0.578 121.142 120.570 -0.009 0.000 2.686 103 I HA 0.387 4.556 4.170 -0.002 0.000 0.295 103 I C -1.106 174.988 176.117 -0.038 0.000 1.114 103 I CA -0.346 60.941 61.300 -0.021 0.000 1.038 103 I CB 2.204 40.214 38.000 0.016 0.000 1.238 103 I HN -0.088 nan 8.210 nan 0.000 0.420 104 T N 6.923 121.465 114.554 -0.020 0.000 2.912 104 T HA 0.512 4.861 4.350 -0.002 0.000 0.299 104 T C -1.168 173.590 174.700 0.097 0.000 1.052 104 T CA -0.494 61.624 62.100 0.031 0.000 0.996 104 T CB 1.716 70.573 68.868 -0.018 0.000 1.070 104 T HN 0.208 nan 8.240 nan 0.000 0.465 105 L N 3.425 124.767 121.223 0.198 0.000 2.334 105 L HA 0.653 4.991 4.340 -0.002 0.000 0.276 105 L C -0.721 176.387 176.870 0.397 0.000 1.014 105 L CA -0.715 54.301 54.840 0.294 0.000 0.815 105 L CB 1.562 43.788 42.059 0.278 0.000 1.268 105 L HN 0.566 nan 8.230 nan 0.000 0.428 106 L N 2.774 124.210 121.223 0.354 0.000 2.356 106 L HA 0.505 4.844 4.340 -0.002 0.000 0.277 106 L C -0.169 176.756 176.870 0.092 0.000 0.996 106 L CA -0.648 54.328 54.840 0.227 0.000 0.822 106 L CB 2.092 44.222 42.059 0.118 0.000 1.256 106 L HN 0.493 nan 8.230 nan 0.000 0.413 107 K N 4.064 124.397 120.400 -0.111 0.000 2.234 107 K HA 0.565 4.883 4.320 -0.002 0.000 0.277 107 K C -0.850 175.555 176.600 -0.326 0.000 1.038 107 K CA -0.486 55.414 56.287 -0.645 0.000 0.888 107 K CB 0.825 32.889 32.500 -0.727 0.000 1.091 107 K HN 0.540 nan 8.250 nan 0.000 0.467 108 L N 3.324 124.352 121.223 -0.325 0.000 2.395 108 L HA 0.131 4.470 4.340 -0.002 0.000 0.269 108 L C 1.749 178.528 176.870 -0.153 0.000 1.133 108 L CA -0.406 54.334 54.840 -0.166 0.000 0.812 108 L CB 1.494 43.490 42.059 -0.106 0.000 1.125 108 L HN 0.856 nan 8.230 nan 0.000 0.452 109 S N 1.229 116.873 115.700 -0.094 0.000 2.345 109 S HA -0.075 4.394 4.470 -0.002 0.000 0.220 109 S C 0.854 175.414 174.600 -0.066 0.000 1.031 109 S CA 0.887 59.044 58.200 -0.072 0.000 0.996 109 S CB -0.013 63.159 63.200 -0.048 0.000 0.882 109 S HN 0.713 nan 8.310 nan 0.000 0.445 110 T N 2.383 116.904 114.554 -0.054 0.000 2.797 110 T HA 0.755 5.104 4.350 -0.002 0.000 0.279 110 T C -0.245 174.426 174.700 -0.048 0.000 0.991 110 T CA -0.154 61.920 62.100 -0.044 0.000 0.979 110 T CB 1.441 70.294 68.868 -0.025 0.000 0.943 110 T HN 0.611 nan 8.240 nan 0.000 0.444 111 A N 2.655 125.440 122.820 -0.057 0.000 2.498 111 A HA 0.630 4.949 4.320 -0.002 0.000 0.239 111 A C 0.793 178.355 177.584 -0.037 0.000 1.068 111 A CA -0.471 51.525 52.037 -0.069 0.000 0.766 111 A CB -0.137 18.807 19.000 -0.095 0.000 1.003 111 A HN 1.058 nan 8.150 nan 0.000 0.497 112 A N 2.102 124.912 122.820 -0.016 0.000 2.407 112 A HA 0.532 4.851 4.320 -0.002 0.000 0.248 112 A C 0.752 178.363 177.584 0.046 0.000 1.082 112 A CA 0.275 52.355 52.037 0.071 0.000 0.785 112 A CB -0.095 19.026 19.000 0.203 0.000 1.020 112 A HN 1.804 nan 8.150 nan 0.000 0.489 113 S N 1.858 117.623 115.700 0.108 0.000 2.422 113 S HA 0.634 5.103 4.470 -0.002 0.000 0.308 113 S C -0.507 174.252 174.600 0.265 0.000 1.097 113 S CA -0.597 57.664 58.200 0.101 0.000 1.099 113 S CB 0.187 63.428 63.200 0.069 0.000 0.976 113 S HN 0.342 nan 8.310 nan 0.000 0.471 114 F N 2.885 122.862 119.950 0.044 0.000 2.418 114 F HA 0.608 5.133 4.527 -0.003 0.000 0.341 114 F C 1.398 177.220 175.800 0.037 0.000 1.120 114 F CA -0.897 57.133 58.000 0.050 0.000 1.232 114 F CB 1.190 40.226 39.000 0.061 0.000 1.175 114 F HN 0.946 nan 8.300 nan 0.000 0.569 115 S N 1.526 117.338 115.700 0.187 0.000 2.929 115 S HA 0.310 4.778 4.470 -0.002 0.000 0.311 115 S C 0.418 175.033 174.600 0.025 0.000 1.213 115 S CA -0.653 57.600 58.200 0.087 0.000 0.908 115 S CB 1.441 64.682 63.200 0.069 0.000 1.287 115 S HN 0.407 nan 8.310 nan 0.000 0.594 116 Q N 0.561 120.360 119.800 -0.000 0.000 2.119 116 Q HA 0.021 4.360 4.340 -0.002 0.000 0.201 116 Q C 1.886 177.844 176.000 -0.069 0.000 0.972 116 Q CA 2.116 57.898 55.803 -0.035 0.000 0.847 116 Q CB -0.269 28.445 28.738 -0.041 0.000 0.903 116 Q HN 0.911 nan 8.270 nan 0.000 0.433 117 T N -4.103 110.418 114.554 -0.055 0.000 3.040 117 T HA 0.249 4.597 4.350 -0.002 0.000 0.250 117 T C 0.208 174.867 174.700 -0.069 0.000 1.058 117 T CA -0.291 61.766 62.100 -0.073 0.000 0.988 117 T CB 0.534 69.378 68.868 -0.041 0.000 0.993 117 T HN -0.108 nan 8.240 nan 0.000 0.519 118 V N 1.174 121.049 119.914 -0.063 0.000 2.482 118 V HA 0.740 4.858 4.120 -0.002 0.000 0.295 118 V C -0.501 175.385 176.094 -0.347 0.000 1.026 118 V CA -0.526 61.726 62.300 -0.081 0.000 0.856 118 V CB 1.380 33.244 31.823 0.069 0.000 1.001 118 V HN 0.377 nan 8.190 nan 0.000 0.424 119 S N 1.938 117.321 115.700 -0.529 0.000 2.672 119 S HA 0.882 5.351 4.470 -0.002 0.000 0.271 119 S C -0.678 173.580 174.600 -0.569 0.000 1.171 119 S CA 0.005 57.622 58.200 -0.972 0.000 0.817 119 S CB 1.961 64.951 63.200 -0.349 0.000 1.150 119 S HN 1.091 nan 8.310 nan 0.000 0.478 120 A N 0.826 123.418 122.820 -0.381 0.000 2.306 120 A HA 0.808 5.127 4.320 -0.002 0.000 0.330 120 A C -0.235 177.368 177.584 0.032 0.000 1.146 120 A CA -0.498 51.565 52.037 0.043 0.000 0.827 120 A CB 1.026 20.150 19.000 0.207 0.000 1.178 120 A HN 0.695 nan 8.150 nan 0.000 0.490 121 V N 1.103 120.893 119.914 -0.206 0.000 2.904 121 V HA 0.354 4.473 4.120 -0.002 0.000 0.305 121 V C 0.252 176.118 176.094 -0.380 0.000 1.067 121 V CA -0.563 61.273 62.300 -0.774 0.000 1.044 121 V CB 1.066 32.073 31.823 -1.360 0.000 1.050 121 V HN 1.027 nan 8.190 nan 0.000 0.475 122 C N 5.455 124.540 119.300 -0.359 0.000 2.534 122 C HA 0.498 4.957 4.460 -0.002 0.000 0.385 122 C C 0.161 175.048 174.990 -0.172 0.000 1.264 122 C CA -0.668 58.238 59.018 -0.186 0.000 2.342 122 C CB -0.075 27.592 27.740 -0.121 0.000 2.564 122 C HN 0.728 nan 8.230 nan 0.000 0.603 123 L N 4.087 125.248 121.223 -0.103 0.000 2.334 123 L HA 0.500 4.838 4.340 -0.002 0.000 0.276 123 L C -1.586 175.266 176.870 -0.030 0.000 1.014 123 L CA -1.124 53.664 54.840 -0.086 0.000 0.815 123 L CB 1.225 43.236 42.059 -0.081 0.000 1.268 123 L HN 0.595 nan 8.230 nan 0.000 0.428 124 P HA 0.327 nan 4.420 nan 0.000 0.277 124 P C -0.943 176.390 177.300 0.054 0.000 1.271 124 P CA -0.521 62.639 63.100 0.098 0.000 0.795 124 P CB 0.958 32.784 31.700 0.209 0.000 1.101 125 S N -0.883 114.855 115.700 0.063 0.000 2.654 125 S HA 0.457 4.926 4.470 -0.002 0.000 0.283 125 S C 1.282 175.904 174.600 0.036 0.000 1.180 125 S CA -0.139 58.076 58.200 0.025 0.000 1.021 125 S CB 1.349 64.553 63.200 0.006 0.000 1.018 125 S HN 0.619 nan 8.310 nan 0.000 0.532 126 A N 1.455 124.285 122.820 0.016 0.000 2.015 126 A HA -0.061 4.257 4.320 -0.002 0.000 0.219 126 A C 2.086 179.682 177.584 0.020 0.000 1.163 126 A CA 1.606 53.655 52.037 0.019 0.000 0.646 126 A CB -0.841 18.162 19.000 0.005 0.000 0.806 126 A HN 0.841 nan 8.150 nan 0.000 0.448 127 S N 0.283 115.986 115.700 0.006 0.000 2.528 127 S HA 0.031 4.500 4.470 -0.002 0.000 0.219 127 S C 0.050 174.633 174.600 -0.029 0.000 0.985 127 S CA 0.141 58.335 58.200 -0.010 0.000 0.914 127 S CB -0.511 62.678 63.200 -0.018 0.000 0.776 127 S HN 0.533 nan 8.310 nan 0.000 0.526 128 D N 1.398 121.781 120.400 -0.029 0.000 2.329 128 D HA 0.387 5.026 4.640 -0.002 0.000 0.246 128 D C -0.731 175.482 176.300 -0.145 0.000 1.111 128 D CA -0.491 53.425 54.000 -0.139 0.000 0.941 128 D CB 0.312 40.979 40.800 -0.221 0.000 1.169 128 D HN 0.129 nan 8.370 nan 0.000 0.441 129 D N 0.165 120.378 120.400 -0.311 0.000 2.391 129 D HA 0.258 4.897 4.640 -0.002 0.000 0.245 129 D C -1.324 174.697 176.300 -0.466 0.000 1.069 129 D CA -0.594 53.266 54.000 -0.234 0.000 0.831 129 D CB 0.727 41.447 40.800 -0.132 0.000 1.204 129 D HN 0.201 nan 8.370 nan 0.000 0.503 130 F N 2.179 122.124 119.950 -0.009 0.000 2.359 130 F HA 0.417 4.942 4.527 -0.002 0.000 0.369 130 F C 0.881 176.678 175.800 -0.005 0.000 1.084 130 F CA -0.744 57.251 58.000 -0.007 0.000 1.096 130 F CB 1.546 40.540 39.000 -0.010 0.000 1.335 130 F HN 0.282 nan 8.300 nan 0.000 0.457 131 A N 2.149 125.022 122.820 0.090 0.000 2.425 131 A HA 0.648 4.966 4.320 -0.002 0.000 0.242 131 A C 0.418 178.041 177.584 0.064 0.000 1.077 131 A CA -0.257 51.813 52.037 0.055 0.000 0.781 131 A CB 0.122 19.133 19.000 0.019 0.000 1.020 131 A HN 0.862 nan 8.150 nan 0.000 0.494 132 A N 0.496 123.342 122.820 0.043 0.000 2.540 132 A HA 0.476 4.795 4.320 -0.002 0.000 0.239 132 A C 1.594 179.197 177.584 0.032 0.000 1.061 132 A CA 0.882 52.941 52.037 0.035 0.000 0.758 132 A CB -0.737 18.277 19.000 0.024 0.000 0.991 132 A HN 2.743 nan 8.150 nan 0.000 0.502 133 G N 1.809 110.627 108.800 0.031 0.000 2.213 133 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.236 133 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.236 133 G C 0.513 175.434 174.900 0.035 0.000 0.991 133 G CA 0.324 45.441 45.100 0.027 0.000 0.629 133 G HN 1.254 nan 8.290 nan 0.000 0.517 134 T N 2.521 117.105 114.554 0.050 0.000 2.934 134 T HA 0.422 4.771 4.350 -0.002 0.000 0.306 134 T C 0.599 175.329 174.700 0.048 0.000 1.042 134 T CA 1.100 63.238 62.100 0.063 0.000 1.145 134 T CB 1.005 69.937 68.868 0.107 0.000 0.982 134 T HN 0.284 nan 8.240 nan 0.000 0.544 135 T N 3.790 118.373 114.554 0.048 0.000 2.729 135 T HA 0.377 4.725 4.350 -0.002 0.000 0.296 135 T C 0.305 175.028 174.700 0.039 0.000 0.928 135 T CA -0.581 61.541 62.100 0.038 0.000 1.045 135 T CB -0.026 68.865 68.868 0.039 0.000 0.902 135 T HN 0.670 nan 8.240 nan 0.000 0.500 136 C N 2.840 122.150 119.300 0.017 0.000 2.803 136 C HA 0.874 5.333 4.460 -0.002 0.000 0.389 136 C C 0.015 174.994 174.990 -0.020 0.000 1.433 136 C CA -0.562 58.454 59.018 -0.003 0.000 1.714 136 C CB 1.627 29.348 27.740 -0.033 0.000 2.106 136 C HN 0.623 nan 8.230 nan 0.000 0.480 137 V N 0.382 120.258 119.914 -0.064 0.000 2.841 137 V HA 0.686 4.805 4.120 -0.002 0.000 0.310 137 V C -0.282 175.677 176.094 -0.225 0.000 1.090 137 V CA -0.192 62.025 62.300 -0.138 0.000 0.930 137 V CB 1.974 33.697 31.823 -0.167 0.000 1.014 137 V HN 0.949 nan 8.190 nan 0.000 0.425 138 T N 2.335 116.744 114.554 -0.242 0.000 2.893 138 T HA 0.815 5.164 4.350 -0.002 0.000 0.291 138 T C -0.523 173.971 174.700 -0.343 0.000 1.028 138 T CA -0.031 61.924 62.100 -0.242 0.000 0.995 138 T CB 1.660 70.445 68.868 -0.138 0.000 1.051 138 T HN 1.080 nan 8.240 nan 0.000 0.470 139 T N 0.074 114.412 114.554 -0.360 0.000 2.896 139 T HA 0.921 5.270 4.350 -0.002 0.000 0.297 139 T C -0.064 174.454 174.700 -0.304 0.000 1.108 139 T CA -0.306 61.538 62.100 -0.426 0.000 1.004 139 T CB 1.650 70.103 68.868 -0.692 0.000 1.159 139 T HN 1.223 nan 8.240 nan 0.000 0.499 140 G N -0.455 108.114 108.800 -0.385 0.000 2.321 140 G HA2 0.347 4.306 3.960 -0.002 0.000 0.298 140 G HA3 0.347 4.306 3.960 -0.002 0.000 0.298 140 G C -1.311 173.348 174.900 -0.401 0.000 1.385 140 G CA -0.817 44.111 45.100 -0.288 0.000 0.856 140 G HN 0.683 nan 8.290 nan 0.000 0.584 141 W N 1.223 122.419 121.300 -0.174 0.000 3.067 141 W HA 0.395 5.053 4.660 -0.002 0.000 0.417 141 W C 1.130 177.536 176.519 -0.188 0.000 1.029 141 W CA -0.128 57.051 57.345 -0.277 0.000 1.992 141 W CB 0.896 30.014 29.460 -0.571 0.000 1.122 141 W HN 0.839 nan 8.180 nan 0.000 0.681 142 G N 0.946 109.799 108.800 0.089 0.000 2.667 142 G HA2 0.293 4.252 3.960 -0.002 0.000 0.250 142 G HA3 0.293 4.252 3.960 -0.002 0.000 0.250 142 G C 0.060 175.000 174.900 0.067 0.000 1.212 142 G CA -0.637 44.526 45.100 0.104 0.000 0.874 142 G HN -0.015 nan 8.290 nan 0.000 0.561 143 L N 0.061 121.333 121.223 0.081 0.000 2.543 143 L HA 0.037 4.375 4.340 -0.002 0.000 0.285 143 L C 2.074 178.972 176.870 0.046 0.000 1.236 143 L CA 0.384 55.261 54.840 0.062 0.000 0.871 143 L CB 0.489 42.589 42.059 0.069 0.000 1.121 143 L HN 0.802 nan 8.230 nan 0.000 0.501 144 T N -0.510 114.062 114.554 0.030 0.000 3.100 144 T HA 0.158 4.507 4.350 -0.002 0.000 0.253 144 T C 0.628 175.348 174.700 0.034 0.000 1.118 144 T CA 0.005 62.117 62.100 0.021 0.000 1.058 144 T CB 0.098 68.970 68.868 0.007 0.000 0.953 144 T HN 0.634 nan 8.240 nan 0.000 0.515 145 R N -0.447 120.081 120.500 0.047 0.000 2.604 145 R HA 0.444 4.782 4.340 -0.002 0.000 0.270 145 R C -1.447 174.910 176.300 0.095 0.000 1.052 145 R CA -0.990 55.150 56.100 0.066 0.000 0.902 145 R CB 1.074 31.401 30.300 0.045 0.000 1.233 145 R HN 0.149 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.311 120.300 0.019 0.000 2.660 146 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 146 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758