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 1qh7_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVEYYIVDSW DATA SEQUENCE GNWRPPGATP KGTITVDGGT YDIYETLRVN QPSIKGIATF KQYWSVRRSK DATA SEQUENCE RTSGTISVSN HFRAWENLGM NMGKMYEVAL TVEGYQSSGS ANVYSNTLRI DATA SEQUENCE NGNPLS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.068 176.117 -0.082 0.000 1.063 2 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 2 I CB 0.000 37.982 38.000 -0.029 0.000 1.214 3 V N 4.361 124.233 119.914 -0.070 0.000 2.407 3 V HA 0.560 4.686 4.120 0.009 0.000 0.291 3 V C 0.556 176.497 176.094 -0.255 0.000 1.018 3 V CA -0.135 62.075 62.300 -0.151 0.000 0.842 3 V CB 1.718 33.487 31.823 -0.090 0.000 0.996 3 V HN 0.873 nan 8.190 nan 0.000 0.426 4 T N -1.252 113.047 114.554 -0.424 0.000 3.231 4 T HA 0.351 4.707 4.350 0.009 0.000 0.292 4 T C -0.201 174.075 174.700 -0.706 0.000 1.001 4 T CA -0.177 61.687 62.100 -0.393 0.000 0.920 4 T CB 0.189 69.014 68.868 -0.071 0.000 1.140 4 T HN 0.511 nan 8.240 nan 0.000 0.525 5 D N 0.615 120.344 120.400 -1.118 0.000 2.599 5 D HA 0.335 4.980 4.640 0.009 0.000 0.252 5 D C -1.148 174.777 176.300 -0.625 0.000 1.232 5 D CA -0.568 53.014 54.000 -0.696 0.000 0.819 5 D CB 1.632 42.263 40.800 -0.281 0.000 1.401 5 D HN -0.067 nan 8.370 nan 0.000 0.429 6 N N 0.475 119.078 118.700 -0.162 0.000 2.219 6 N HA 0.208 4.953 4.740 0.009 0.000 0.263 6 N C -0.702 174.820 175.510 0.020 0.000 1.269 6 N CA 0.656 53.736 53.050 0.050 0.000 0.831 6 N CB 0.334 38.836 38.487 0.026 0.000 1.059 6 N HN 0.239 nan 8.380 nan 0.000 0.475 7 S N 1.574 117.350 115.700 0.127 0.000 2.556 7 S HA 0.596 5.071 4.470 0.009 0.000 0.280 7 S C -1.462 173.170 174.600 0.054 0.000 1.141 7 S CA -0.776 57.488 58.200 0.108 0.000 0.883 7 S CB 0.489 63.792 63.200 0.172 0.000 1.103 7 S HN 0.364 nan 8.310 nan 0.000 0.453 8 I N 3.363 123.870 120.570 -0.106 0.000 2.466 8 I HA 0.764 4.940 4.170 0.009 0.000 0.289 8 I C 0.586 176.418 176.117 -0.474 0.000 1.026 8 I CA -0.379 60.732 61.300 -0.315 0.000 1.078 8 I CB 1.994 39.907 38.000 -0.145 0.000 1.249 8 I HN 0.827 nan 8.210 nan 0.000 0.429 9 G N 4.620 112.870 108.800 -0.917 0.000 2.561 9 G HA2 0.232 4.197 3.960 0.009 0.000 0.310 9 G HA3 0.232 4.197 3.960 0.009 0.000 0.310 9 G C -2.103 172.618 174.900 -0.298 0.000 1.292 9 G CA -0.494 44.316 45.100 -0.482 0.000 0.811 9 G HN 0.468 nan 8.290 nan 0.000 0.482 10 N N -0.053 118.704 118.700 0.096 0.000 2.314 10 N HA 0.381 5.126 4.740 0.009 0.000 0.294 10 N C -1.755 173.983 175.510 0.379 0.000 1.029 10 N CA -0.406 52.758 53.050 0.190 0.000 0.845 10 N CB 1.761 40.288 38.487 0.066 0.000 1.321 10 N HN 0.621 nan 8.380 nan 0.000 0.481 11 H N 3.149 122.414 119.070 0.325 0.000 2.823 11 H HA 0.149 4.710 4.556 0.008 0.000 0.332 11 H C -0.852 174.599 175.328 0.206 0.000 0.980 11 H CA -0.034 56.147 56.048 0.222 0.000 1.286 11 H CB 0.849 30.690 29.762 0.132 0.000 1.541 11 H HN 0.688 nan 8.280 nan 0.000 0.521 12 D N 3.792 124.020 120.400 -0.288 0.000 2.708 12 D HA -0.177 4.469 4.640 0.009 0.000 0.236 12 D C 1.233 177.605 176.300 0.120 0.000 1.146 12 D CA 2.307 56.230 54.000 -0.127 0.000 0.662 12 D CB -1.253 39.421 40.800 -0.210 0.000 1.059 12 D HN 1.156 nan 8.370 nan 0.000 0.428 13 G N -1.798 107.065 108.800 0.105 0.000 2.199 13 G HA2 -0.355 3.610 3.960 0.009 0.000 0.254 13 G HA3 -0.355 3.610 3.960 0.009 0.000 0.254 13 G C 0.129 175.029 174.900 0.000 0.000 0.982 13 G CA 0.336 45.474 45.100 0.063 0.000 0.632 13 G HN 0.459 nan 8.290 nan 0.000 0.529 14 Y N 1.752 122.095 120.300 0.073 0.000 2.361 14 Y HA 0.488 5.043 4.550 0.009 0.000 0.332 14 Y C 0.261 176.220 175.900 0.098 0.000 1.101 14 Y CA -1.011 57.140 58.100 0.085 0.000 1.137 14 Y CB 1.152 39.694 38.460 0.137 0.000 1.207 14 Y HN 0.034 nan 8.280 nan 0.000 0.463 15 D N 3.679 124.137 120.400 0.096 0.000 2.338 15 D HA 0.036 4.682 4.640 0.009 0.000 0.255 15 D C -0.664 175.695 176.300 0.097 0.000 1.237 15 D CA 0.206 54.215 54.000 0.016 0.000 0.883 15 D CB 0.334 41.063 40.800 -0.119 0.000 1.087 15 D HN 0.474 nan 8.370 nan 0.000 0.485 16 Y N -0.092 120.254 120.300 0.077 0.000 2.419 16 Y HA 0.639 5.194 4.550 0.008 0.000 0.328 16 Y C -0.293 175.628 175.900 0.036 0.000 1.162 16 Y CA -1.146 56.979 58.100 0.042 0.000 1.174 16 Y CB 1.330 39.810 38.460 0.034 0.000 1.228 16 Y HN 0.222 nan 8.280 nan 0.000 0.473 17 E N 2.929 123.195 120.200 0.110 0.000 2.321 17 E HA 0.405 4.760 4.350 0.009 0.000 0.278 17 E C -2.463 174.278 176.600 0.236 0.000 0.902 17 E CA -0.867 55.590 56.400 0.096 0.000 0.758 17 E CB 1.799 31.526 29.700 0.046 0.000 1.213 17 E HN 0.639 nan 8.360 nan 0.000 0.426 18 F N 5.121 125.143 119.950 0.120 0.000 2.467 18 F HA 0.666 5.198 4.527 0.010 0.000 0.336 18 F C -1.886 173.948 175.800 0.056 0.000 1.123 18 F CA -0.786 57.236 58.000 0.036 0.000 0.964 18 F CB 0.968 40.013 39.000 0.076 0.000 1.136 18 F HN 0.535 nan 8.300 nan 0.000 0.447 19 W N 8.981 130.174 121.300 -0.179 0.000 3.097 19 W HA 0.567 5.232 4.660 0.008 0.000 0.335 19 W C -1.840 174.533 176.519 -0.243 0.000 1.114 19 W CA -0.793 56.516 57.345 -0.061 0.000 1.231 19 W CB 1.491 30.914 29.460 -0.061 0.000 1.388 19 W HN 0.647 nan 8.180 nan 0.000 0.485 20 K N 3.356 123.219 120.400 -0.895 0.000 2.533 20 K HA 0.614 4.939 4.320 0.009 0.000 0.272 20 K C -1.109 174.663 176.600 -1.380 0.000 0.985 20 K CA -0.893 54.831 56.287 -0.940 0.000 0.876 20 K CB 2.209 34.457 32.500 -0.420 0.000 1.452 20 K HN 0.362 nan 8.250 nan 0.000 0.439 21 D N 0.033 119.912 120.400 -0.868 0.000 2.529 21 D HA 0.168 4.814 4.640 0.009 0.000 0.273 21 D C -0.186 175.967 176.300 -0.244 0.000 1.197 21 D CA -0.590 53.122 54.000 -0.480 0.000 1.070 21 D CB 0.540 41.241 40.800 -0.165 0.000 1.134 21 D HN 0.610 nan 8.370 nan 0.000 0.590 22 S N -1.882 113.740 115.700 -0.131 0.000 2.579 22 S HA 0.513 4.988 4.470 0.009 0.000 0.275 22 S C 0.719 175.287 174.600 -0.054 0.000 1.345 22 S CA -0.042 58.111 58.200 -0.079 0.000 1.031 22 S CB -0.003 63.169 63.200 -0.045 0.000 0.892 22 S HN 1.456 nan 8.310 nan 0.000 0.529 23 G N 0.405 109.184 108.800 -0.035 0.000 2.906 23 G HA2 0.485 4.450 3.960 0.009 0.000 0.686 23 G HA3 0.485 4.450 3.960 0.009 0.000 0.686 23 G C 0.366 175.264 174.900 -0.003 0.000 1.170 23 G CA -0.239 44.850 45.100 -0.019 0.000 0.775 23 G HN 2.440 nan 8.290 nan 0.000 0.630 24 G N 0.327 109.136 108.800 0.014 0.000 2.641 24 G HA2 0.401 4.367 3.960 0.009 0.000 0.254 24 G HA3 0.401 4.367 3.960 0.009 0.000 0.254 24 G C 0.502 175.444 174.900 0.070 0.000 1.315 24 G CA 1.062 46.188 45.100 0.044 0.000 0.907 24 G HN 2.953 nan 8.290 nan 0.000 0.572 25 S N -1.689 114.083 115.700 0.121 0.000 2.579 25 S HA 0.945 5.420 4.470 0.009 0.000 0.272 25 S C -0.205 174.565 174.600 0.283 0.000 1.141 25 S CA 0.475 58.778 58.200 0.172 0.000 0.843 25 S CB 1.859 65.139 63.200 0.134 0.000 1.122 25 S HN 2.643 nan 8.310 nan 0.000 0.468 26 G N -0.071 108.965 108.800 0.393 0.000 2.718 26 G HA2 0.653 4.618 3.960 0.009 0.000 0.295 26 G HA3 0.653 4.618 3.960 0.009 0.000 0.295 26 G C -1.600 173.698 174.900 0.663 0.000 1.421 26 G CA -0.661 44.787 45.100 0.581 0.000 0.902 26 G HN 0.808 nan 8.290 nan 0.000 0.501 27 T N 1.299 116.224 114.554 0.619 0.000 2.928 27 T HA 0.555 4.910 4.350 0.009 0.000 0.296 27 T C -0.501 174.456 174.700 0.428 0.000 1.000 27 T CA -0.358 62.014 62.100 0.454 0.000 0.989 27 T CB 1.462 70.465 68.868 0.225 0.000 1.005 27 T HN 0.578 nan 8.240 nan 0.000 0.442 28 M N 4.628 124.508 119.600 0.467 0.000 2.243 28 M HA 0.610 5.095 4.480 0.009 0.000 0.324 28 M C -1.683 174.705 176.300 0.147 0.000 1.031 28 M CA -0.825 54.674 55.300 0.332 0.000 0.949 28 M CB 0.788 33.728 32.600 0.567 0.000 1.615 28 M HN 0.563 nan 8.290 nan 0.000 0.430 29 I N 6.150 126.780 120.570 0.100 0.000 2.330 29 I HA 0.292 4.468 4.170 0.009 0.000 0.289 29 I C -0.780 175.333 176.117 -0.007 0.000 1.001 29 I CA -0.617 60.696 61.300 0.022 0.000 1.193 29 I CB 1.395 39.415 38.000 0.033 0.000 1.345 29 I HN 0.633 nan 8.210 nan 0.000 0.461 30 L N 7.173 128.284 121.223 -0.187 0.000 2.315 30 L HA 0.329 4.675 4.340 0.009 0.000 0.283 30 L C 0.004 176.743 176.870 -0.219 0.000 1.089 30 L CA 0.093 54.716 54.840 -0.362 0.000 0.833 30 L CB -0.138 41.334 42.059 -0.978 0.000 1.170 30 L HN 0.678 nan 8.230 nan 0.000 0.442 31 N N -0.151 118.557 118.700 0.014 0.000 2.741 31 N HA 0.321 5.067 4.740 0.009 0.000 0.310 31 N C -0.667 174.966 175.510 0.206 0.000 1.295 31 N CA -0.980 52.144 53.050 0.123 0.000 0.893 31 N CB 0.656 39.179 38.487 0.060 0.000 1.247 31 N HN 0.608 nan 8.380 nan 0.000 0.596 32 H N -0.779 118.389 119.070 0.162 0.000 3.038 32 H HA 0.285 4.846 4.556 0.008 0.000 0.338 32 H C 1.154 176.526 175.328 0.074 0.000 1.041 32 H CA 0.237 56.356 56.048 0.119 0.000 1.394 32 H CB -0.193 29.612 29.762 0.072 0.000 1.357 32 H HN 0.739 nan 8.280 nan 0.000 0.600 33 G N 2.182 111.050 108.800 0.113 0.000 2.611 33 G HA2 -0.362 3.603 3.960 0.009 0.000 0.301 33 G HA3 -0.362 3.603 3.960 0.009 0.000 0.301 33 G C 1.203 175.901 174.900 -0.338 0.000 1.233 33 G CA 0.499 45.612 45.100 0.022 0.000 0.993 33 G HN 1.430 nan 8.290 nan 0.000 0.553 34 G N 0.488 108.784 108.800 -0.841 0.000 2.920 34 G HA2 0.448 4.414 3.960 0.009 0.000 0.208 34 G HA3 0.448 4.414 3.960 0.009 0.000 0.208 34 G C 0.952 175.655 174.900 -0.328 0.000 1.159 34 G CA 1.854 46.282 45.100 -1.121 0.000 0.784 34 G HN 1.693 nan 8.290 nan 0.000 0.535 35 T N -0.897 113.477 114.554 -0.299 0.000 2.899 35 T HA 0.678 5.034 4.350 0.009 0.000 0.284 35 T C -0.413 174.316 174.700 0.049 0.000 1.004 35 T CA -0.708 61.258 62.100 -0.224 0.000 1.043 35 T CB 1.525 70.140 68.868 -0.422 0.000 1.013 35 T HN 0.685 nan 8.240 nan 0.000 0.518 36 F N -1.616 118.276 119.950 -0.097 0.000 2.769 36 F HA 0.650 5.184 4.527 0.012 0.000 0.313 36 F C -0.975 174.805 175.800 -0.033 0.000 1.146 36 F CA -1.044 56.920 58.000 -0.059 0.000 0.934 36 F CB 0.751 39.731 39.000 -0.033 0.000 1.283 36 F HN 0.855 nan 8.300 nan 0.000 0.443 37 S N 1.452 117.246 115.700 0.157 0.000 2.566 37 S HA 0.994 5.470 4.470 0.009 0.000 0.298 37 S C -0.993 173.674 174.600 0.113 0.000 1.083 37 S CA -0.172 58.063 58.200 0.059 0.000 0.978 37 S CB 1.720 64.938 63.200 0.031 0.000 1.073 37 S HN 1.856 nan 8.310 nan 0.000 0.491 38 A N 1.276 124.084 122.820 -0.020 0.000 2.475 38 A HA 0.827 5.152 4.320 0.009 0.000 0.301 38 A C -0.975 176.567 177.584 -0.070 0.000 1.059 38 A CA -0.695 51.151 52.037 -0.317 0.000 0.710 38 A CB 1.898 20.335 19.000 -0.938 0.000 1.288 38 A HN 0.886 nan 8.150 nan 0.000 0.408 39 Q N 0.508 120.319 119.800 0.019 0.000 2.315 39 Q HA 0.613 4.959 4.340 0.009 0.000 0.273 39 Q C -1.982 174.265 176.000 0.411 0.000 1.053 39 Q CA -0.512 55.365 55.803 0.123 0.000 0.817 39 Q CB 1.978 30.746 28.738 0.049 0.000 1.326 39 Q HN 0.914 nan 8.270 nan 0.000 0.423 40 W N 2.567 123.942 121.300 0.126 0.000 3.107 40 W HA 0.678 5.341 4.660 0.006 0.000 0.331 40 W C -1.751 174.825 176.519 0.096 0.000 1.204 40 W CA -0.708 56.750 57.345 0.188 0.000 1.184 40 W CB 1.147 30.777 29.460 0.285 0.000 1.421 40 W HN 0.485 nan 8.180 nan 0.000 0.544 41 N N 2.644 121.468 118.700 0.207 0.000 2.478 41 N HA 0.145 4.890 4.740 0.009 0.000 0.291 41 N C -0.591 174.980 175.510 0.101 0.000 1.090 41 N CA -0.350 52.732 53.050 0.055 0.000 0.911 41 N CB 1.069 39.568 38.487 0.019 0.000 1.546 41 N HN 0.802 nan 8.380 nan 0.000 0.500 42 N N 0.709 119.452 118.700 0.071 0.000 2.727 42 N HA -0.163 4.583 4.740 0.009 0.000 0.249 42 N C 0.269 175.813 175.510 0.056 0.000 1.048 42 N CA 1.019 54.097 53.050 0.047 0.000 0.714 42 N CB -1.703 36.792 38.487 0.014 0.000 0.959 42 N HN 0.479 nan 8.380 nan 0.000 0.544 43 V N -2.784 117.198 119.914 0.113 0.000 3.083 43 V HA 0.307 4.432 4.120 0.009 0.000 0.306 43 V C 1.545 177.622 176.094 -0.029 0.000 1.077 43 V CA -0.134 62.201 62.300 0.060 0.000 1.073 43 V CB 1.493 33.371 31.823 0.091 0.000 1.081 43 V HN 0.179 nan 8.190 nan 0.000 0.474 44 N N 1.486 120.155 118.700 -0.053 0.000 2.244 44 N HA 0.050 4.795 4.740 0.009 0.000 0.189 44 N C 0.474 175.968 175.510 -0.028 0.000 1.047 44 N CA 1.126 54.117 53.050 -0.098 0.000 0.870 44 N CB 0.095 38.559 38.487 -0.037 0.000 1.041 44 N HN 0.961 nan 8.380 nan 0.000 0.448 45 N N -0.349 118.395 118.700 0.072 0.000 2.310 45 N HA 0.355 5.100 4.740 0.009 0.000 0.292 45 N C -2.005 173.530 175.510 0.041 0.000 1.049 45 N CA -0.419 52.746 53.050 0.191 0.000 0.849 45 N CB 1.501 40.235 38.487 0.412 0.000 1.532 45 N HN 0.171 nan 8.380 nan 0.000 0.479 46 I N 3.159 123.676 120.570 -0.088 0.000 2.686 46 I HA 0.484 4.659 4.170 0.009 0.000 0.295 46 I C -1.877 173.981 176.117 -0.432 0.000 1.114 46 I CA -0.696 60.392 61.300 -0.354 0.000 1.038 46 I CB 1.709 39.353 38.000 -0.594 0.000 1.238 46 I HN 0.426 nan 8.210 nan 0.000 0.420 47 L N 7.152 128.071 121.223 -0.508 0.000 2.408 47 L HA 0.585 4.930 4.340 0.009 0.000 0.268 47 L C -1.358 175.106 176.870 -0.676 0.000 0.986 47 L CA -0.132 54.432 54.840 -0.460 0.000 0.820 47 L CB 1.869 43.759 42.059 -0.282 0.000 1.303 47 L HN 0.336 nan 8.230 nan 0.000 0.411 48 F N 2.176 121.978 119.950 -0.248 0.000 2.520 48 F HA 0.846 5.379 4.527 0.009 0.000 0.322 48 F C 0.059 175.692 175.800 -0.278 0.000 1.103 48 F CA -0.681 57.167 58.000 -0.253 0.000 0.926 48 F CB 1.833 40.744 39.000 -0.148 0.000 1.154 48 F HN 0.436 nan 8.300 nan 0.000 0.453 49 R N 1.270 121.633 120.500 -0.229 0.000 2.690 49 R HA 0.656 5.001 4.340 0.009 0.000 0.269 49 R C -2.121 174.077 176.300 -0.169 0.000 1.037 49 R CA -1.206 54.791 56.100 -0.172 0.000 0.877 49 R CB 2.268 32.579 30.300 0.018 0.000 1.255 49 R HN 0.645 nan 8.270 nan 0.000 0.467 50 K N 0.452 120.892 120.400 0.066 0.000 2.565 50 K HA 0.581 4.907 4.320 0.009 0.000 0.249 50 K C -1.052 175.760 176.600 0.355 0.000 0.958 50 K CA -0.392 56.031 56.287 0.226 0.000 0.806 50 K CB 2.339 34.998 32.500 0.265 0.000 1.194 50 K HN 0.907 nan 8.250 nan 0.000 0.434 51 G N 1.824 110.836 108.800 0.353 0.000 2.696 51 G HA2 0.267 4.232 3.960 0.009 0.000 0.151 51 G HA3 0.267 4.232 3.960 0.009 0.000 0.151 51 G C -1.779 173.126 174.900 0.007 0.000 1.197 51 G CA -0.342 44.920 45.100 0.270 0.000 1.053 51 G HN 0.283 nan 8.290 nan 0.000 0.546 52 K N 0.955 121.283 120.400 -0.119 0.000 2.471 52 K HA 0.611 4.936 4.320 0.009 0.000 0.252 52 K C -0.904 175.372 176.600 -0.540 0.000 0.938 52 K CA -0.541 55.503 56.287 -0.406 0.000 0.796 52 K CB 1.537 33.679 32.500 -0.596 0.000 1.161 52 K HN 0.350 nan 8.250 nan 0.000 0.425 53 K N 3.517 123.601 120.400 -0.526 0.000 2.130 53 K HA 0.446 4.771 4.320 0.009 0.000 0.268 53 K C -0.751 175.477 176.600 -0.620 0.000 0.983 53 K CA -0.608 55.363 56.287 -0.526 0.000 0.893 53 K CB 0.795 33.026 32.500 -0.449 0.000 1.066 53 K HN 0.376 nan 8.250 nan 0.000 0.450 54 F N 0.747 120.561 119.950 -0.227 0.000 2.594 54 F HA 0.192 4.723 4.527 0.008 0.000 0.335 54 F C 1.368 177.081 175.800 -0.145 0.000 1.058 54 F CA -1.002 56.919 58.000 -0.132 0.000 0.981 54 F CB 0.710 39.681 39.000 -0.049 0.000 1.289 54 F HN 0.520 nan 8.300 nan 0.000 0.490 55 N N 0.105 118.889 118.700 0.140 0.000 2.322 55 N HA -0.006 4.740 4.740 0.009 0.000 0.216 55 N C -0.450 175.096 175.510 0.060 0.000 1.144 55 N CA 0.112 53.192 53.050 0.049 0.000 0.830 55 N CB -0.592 37.913 38.487 0.030 0.000 1.034 55 N HN 0.779 nan 8.380 nan 0.000 0.484 56 E N -1.776 118.479 120.200 0.092 0.000 2.637 56 E HA -0.205 4.150 4.350 0.009 0.000 0.265 56 E C -0.290 176.330 176.600 0.032 0.000 1.073 56 E CA 1.103 57.549 56.400 0.076 0.000 0.778 56 E CB -2.087 27.665 29.700 0.086 0.000 1.362 56 E HN 0.767 nan 8.360 nan 0.000 0.413 57 T N -4.057 110.508 114.554 0.019 0.000 2.975 57 T HA 0.148 4.503 4.350 0.009 0.000 0.261 57 T C 0.520 175.205 174.700 -0.025 0.000 0.984 57 T CA -0.184 61.916 62.100 -0.001 0.000 0.911 57 T CB 0.514 69.385 68.868 0.004 0.000 1.127 57 T HN 0.103 nan 8.240 nan 0.000 0.514 58 Q N 2.249 122.020 119.800 -0.049 0.000 2.365 58 Q HA 0.525 4.871 4.340 0.009 0.000 0.269 58 Q C -0.442 175.484 176.000 -0.124 0.000 1.061 58 Q CA -0.886 54.865 55.803 -0.086 0.000 0.816 58 Q CB 2.220 30.896 28.738 -0.104 0.000 1.325 58 Q HN 0.467 nan 8.270 nan 0.000 0.446 59 T N -2.339 112.137 114.554 -0.129 0.000 2.766 59 T HA 0.003 4.358 4.350 0.009 0.000 0.295 59 T C 1.026 175.610 174.700 -0.194 0.000 1.024 59 T CA 0.104 62.105 62.100 -0.164 0.000 1.018 59 T CB 0.408 69.153 68.868 -0.204 0.000 1.002 59 T HN 0.859 nan 8.240 nan 0.000 0.532 60 H N 0.067 119.042 119.070 -0.158 0.000 2.421 60 H HA -0.038 4.524 4.556 0.010 0.000 0.298 60 H C 1.954 177.254 175.328 -0.047 0.000 1.087 60 H CA 1.579 57.559 56.048 -0.114 0.000 1.330 60 H CB -0.527 29.196 29.762 -0.064 0.000 1.388 60 H HN 0.604 nan 8.280 nan 0.000 0.526 61 Q N 0.654 120.111 119.800 -0.571 0.000 2.084 61 Q HA -0.123 4.223 4.340 0.009 0.000 0.202 61 Q C 2.441 178.357 176.000 -0.139 0.000 0.978 61 Q CA 1.905 57.521 55.803 -0.311 0.000 0.844 61 Q CB -0.071 28.464 28.738 -0.337 0.000 0.898 61 Q HN 0.680 nan 8.270 nan 0.000 0.426 62 Q N -0.478 119.234 119.800 -0.146 0.000 2.084 62 Q HA -0.124 4.222 4.340 0.009 0.000 0.202 62 Q C 2.165 178.127 176.000 -0.064 0.000 0.978 62 Q CA 1.449 57.198 55.803 -0.091 0.000 0.844 62 Q CB -0.079 28.604 28.738 -0.092 0.000 0.898 62 Q HN 0.221 nan 8.270 nan 0.000 0.426 63 V N -0.180 119.680 119.914 -0.090 0.000 2.287 63 V HA -0.154 3.972 4.120 0.009 0.000 0.248 63 V C 1.159 177.258 176.094 0.008 0.000 1.053 63 V CA 1.736 63.997 62.300 -0.065 0.000 1.027 63 V CB -0.812 30.889 31.823 -0.203 0.000 0.646 63 V HN 0.667 nan 8.190 nan 0.000 0.447 64 G N -0.717 108.095 108.800 0.020 0.000 2.343 64 G HA2 -0.128 3.838 3.960 0.009 0.000 0.562 64 G HA3 -0.128 3.838 3.960 0.009 0.000 0.562 64 G C -0.713 174.230 174.900 0.071 0.000 1.269 64 G CA -0.202 44.922 45.100 0.040 0.000 1.011 64 G HN 0.475 nan 8.290 nan 0.000 0.498 65 N N -0.040 118.691 118.700 0.052 0.000 2.468 65 N HA 0.497 5.243 4.740 0.009 0.000 0.265 65 N C 0.297 175.832 175.510 0.041 0.000 1.199 65 N CA 0.515 53.588 53.050 0.039 0.000 0.928 65 N CB 0.119 38.617 38.487 0.018 0.000 1.059 65 N HN 0.530 nan 8.380 nan 0.000 0.467 66 M N 2.011 121.620 119.600 0.016 0.000 2.294 66 M HA 0.313 4.798 4.480 0.009 0.000 0.335 66 M C -0.613 175.673 176.300 -0.024 0.000 1.079 66 M CA -0.542 54.774 55.300 0.025 0.000 0.982 66 M CB 1.730 34.358 32.600 0.047 0.000 1.651 66 M HN 0.457 nan 8.290 nan 0.000 0.437 67 S N 3.842 119.556 115.700 0.024 0.000 2.546 67 S HA 0.718 5.193 4.470 0.009 0.000 0.272 67 S C -1.405 173.238 174.600 0.073 0.000 1.140 67 S CA -0.665 57.550 58.200 0.023 0.000 0.920 67 S CB 1.094 64.308 63.200 0.024 0.000 1.083 67 S HN 0.665 nan 8.310 nan 0.000 0.476 68 I N 4.639 125.263 120.570 0.090 0.000 2.389 68 I HA 0.394 4.570 4.170 0.009 0.000 0.288 68 I C -0.080 176.151 176.117 0.191 0.000 0.999 68 I CA -0.641 60.745 61.300 0.143 0.000 1.129 68 I CB 1.706 39.787 38.000 0.135 0.000 1.288 68 I HN 0.596 nan 8.210 nan 0.000 0.444 69 N N 7.429 126.230 118.700 0.168 0.000 2.419 69 N HA 0.348 5.094 4.740 0.009 0.000 0.277 69 N C -1.567 174.038 175.510 0.158 0.000 1.006 69 N CA -0.167 52.964 53.050 0.134 0.000 0.923 69 N CB 1.451 39.983 38.487 0.075 0.000 1.140 69 N HN 0.537 nan 8.380 nan 0.000 0.488 70 Y N 0.555 120.840 120.300 -0.024 0.000 2.677 70 Y HA 0.800 5.363 4.550 0.021 0.000 0.334 70 Y C -0.876 174.926 175.900 -0.163 0.000 1.154 70 Y CA -1.142 56.897 58.100 -0.103 0.000 1.070 70 Y CB 1.060 39.465 38.460 -0.092 0.000 1.294 70 Y HN 0.428 nan 8.280 nan 0.000 0.475 71 G N 0.197 108.750 108.800 -0.412 0.000 2.760 71 G HA2 0.760 4.726 3.960 0.009 0.000 0.296 71 G HA3 0.760 4.726 3.960 0.009 0.000 0.296 71 G C -2.168 172.152 174.900 -0.965 0.000 1.427 71 G CA -0.383 44.285 45.100 -0.720 0.000 1.109 71 G HN 1.349 nan 8.290 nan 0.000 0.553 72 A N 1.567 124.146 122.820 -0.401 0.000 2.520 72 A HA 0.733 5.058 4.320 0.009 0.000 0.298 72 A C -1.014 176.709 177.584 0.231 0.000 1.051 72 A CA -0.847 51.096 52.037 -0.157 0.000 0.690 72 A CB 2.010 21.000 19.000 -0.017 0.000 1.281 72 A HN 0.734 nan 8.150 nan 0.000 0.402 73 N N 1.420 120.314 118.700 0.323 0.000 2.521 73 N HA 0.361 5.106 4.740 0.009 0.000 0.236 73 N C -1.677 173.997 175.510 0.273 0.000 1.067 73 N CA -0.253 52.964 53.050 0.278 0.000 0.939 73 N CB -0.016 38.599 38.487 0.213 0.000 1.201 73 N HN 0.449 nan 8.380 nan 0.000 0.511 74 F N 2.932 122.944 119.950 0.103 0.000 2.361 74 F HA 0.387 4.918 4.527 0.007 0.000 0.364 74 F C -0.378 175.478 175.800 0.094 0.000 1.117 74 F CA -0.637 57.435 58.000 0.120 0.000 1.071 74 F CB 0.997 40.079 39.000 0.137 0.000 1.188 74 F HN 0.398 nan 8.300 nan 0.000 0.464 75 Q N 8.359 128.029 119.800 -0.217 0.000 2.965 75 Q HA 0.284 4.630 4.340 0.009 0.000 0.288 75 Q C -2.572 173.191 176.000 -0.395 0.000 0.974 75 Q CA -1.975 53.658 55.803 -0.282 0.000 0.849 75 Q CB 1.369 30.015 28.738 -0.153 0.000 1.280 75 Q HN 0.402 nan 8.270 nan 0.000 0.441 76 P HA 0.109 nan 4.420 nan 0.000 0.282 76 P C -0.634 176.557 177.300 -0.181 0.000 1.249 76 P CA -0.452 62.477 63.100 -0.284 0.000 0.806 76 P CB 0.967 32.514 31.700 -0.254 0.000 0.984 77 N N 1.087 119.706 118.700 -0.136 0.000 2.776 77 N HA 0.471 5.216 4.740 0.009 0.000 0.245 77 N C 0.115 175.630 175.510 0.008 0.000 1.121 77 N CA 0.231 53.230 53.050 -0.086 0.000 0.852 77 N CB -0.033 38.368 38.487 -0.143 0.000 1.142 77 N HN 0.811 nan 8.380 nan 0.000 0.514 78 G N 1.967 110.807 108.800 0.067 0.000 2.384 78 G HA2 -0.202 3.763 3.960 0.009 0.000 0.204 78 G HA3 -0.202 3.763 3.960 0.009 0.000 0.204 78 G C -0.906 174.119 174.900 0.209 0.000 1.237 78 G CA -0.993 44.180 45.100 0.121 0.000 1.060 78 G HN 0.574 nan 8.290 nan 0.000 0.514 79 N N 1.413 120.245 118.700 0.219 0.000 2.416 79 N HA 0.633 5.378 4.740 0.009 0.000 0.265 79 N C 0.090 175.731 175.510 0.220 0.000 1.195 79 N CA 1.130 54.340 53.050 0.267 0.000 0.943 79 N CB 0.492 39.118 38.487 0.232 0.000 1.115 79 N HN 1.642 nan 8.380 nan 0.000 0.481 80 A N 3.137 126.116 122.820 0.264 0.000 2.612 80 A HA 0.590 4.916 4.320 0.009 0.000 0.293 80 A C -2.003 175.857 177.584 0.459 0.000 1.075 80 A CA -0.646 51.511 52.037 0.199 0.000 0.680 80 A CB 0.870 20.161 19.000 0.485 0.000 1.279 80 A HN 0.451 nan 8.150 nan 0.000 0.411 81 Y N -0.184 120.417 120.300 0.501 0.000 2.409 81 Y HA 0.675 5.230 4.550 0.008 0.000 0.343 81 Y C -0.411 175.545 175.900 0.093 0.000 0.973 81 Y CA -1.523 56.809 58.100 0.386 0.000 1.064 81 Y CB 1.876 40.532 38.460 0.327 0.000 1.207 81 Y HN 0.600 nan 8.280 nan 0.000 0.452 82 L N 5.327 126.496 121.223 -0.090 0.000 2.276 82 L HA 0.823 5.168 4.340 0.009 0.000 0.286 82 L C -0.501 176.316 176.870 -0.088 0.000 1.024 82 L CA -0.515 54.095 54.840 -0.382 0.000 0.826 82 L CB -0.039 41.431 42.059 -0.983 0.000 1.211 82 L HN 0.900 nan 8.230 nan 0.000 0.422 83 C N 1.990 121.273 119.300 -0.029 0.000 3.320 83 C HA 0.771 5.236 4.460 0.009 0.000 0.335 83 C C -0.508 174.480 174.990 -0.003 0.000 1.430 83 C CA -1.072 57.973 59.018 0.045 0.000 1.271 83 C CB 1.073 28.973 27.740 0.265 0.000 1.609 83 C HN 0.501 nan 8.230 nan 0.000 0.457 84 V N 1.671 121.604 119.914 0.032 0.000 2.481 84 V HA 0.603 4.728 4.120 0.009 0.000 0.286 84 V C -0.600 175.582 176.094 0.147 0.000 1.042 84 V CA 0.084 62.428 62.300 0.073 0.000 0.928 84 V CB 1.149 33.000 31.823 0.047 0.000 0.986 84 V HN 0.927 nan 8.190 nan 0.000 0.462 85 Y N 2.988 123.221 120.300 -0.112 0.000 2.588 85 Y HA 0.855 5.409 4.550 0.008 0.000 0.343 85 Y C 0.045 175.565 175.900 -0.634 0.000 1.065 85 Y CA 0.174 57.991 58.100 -0.472 0.000 1.038 85 Y CB 2.297 40.488 38.460 -0.449 0.000 1.297 85 Y HN 0.844 nan 8.280 nan 0.000 0.467 86 G N 1.200 108.824 108.800 -1.961 0.000 2.341 86 G HA2 0.363 4.329 3.960 0.009 0.000 0.299 86 G HA3 0.363 4.329 3.960 0.009 0.000 0.299 86 G C -2.568 171.391 174.900 -1.569 0.000 1.274 86 G CA -0.892 43.420 45.100 -1.315 0.000 0.853 86 G HN 0.619 nan 8.290 nan 0.000 0.493 87 W N -0.425 120.557 121.300 -0.529 0.000 3.083 87 W HA 0.688 5.354 4.660 0.011 0.000 0.333 87 W C 0.238 176.763 176.519 0.011 0.000 1.217 87 W CA -0.141 57.010 57.345 -0.324 0.000 1.170 87 W CB 2.038 31.229 29.460 -0.448 0.000 1.437 87 W HN 0.780 nan 8.180 nan 0.000 0.557 88 T N -1.168 113.495 114.554 0.183 0.000 2.942 88 T HA 0.836 5.192 4.350 0.009 0.000 0.289 88 T C -0.802 173.924 174.700 0.043 0.000 1.044 88 T CA -0.842 61.319 62.100 0.101 0.000 1.023 88 T CB 1.365 70.236 68.868 0.006 0.000 1.123 88 T HN 0.808 nan 8.240 nan 0.000 0.512 89 V N -1.375 118.550 119.914 0.019 0.000 2.823 89 V HA 0.723 4.849 4.120 0.009 0.000 0.312 89 V C -0.406 175.680 176.094 -0.014 0.000 1.072 89 V CA -0.882 61.402 62.300 -0.026 0.000 0.937 89 V CB 1.047 32.849 31.823 -0.036 0.000 1.013 89 V HN 1.143 nan 8.190 nan 0.000 0.430 90 D N 2.257 122.645 120.400 -0.021 0.000 2.927 90 D HA -0.104 4.541 4.640 0.009 0.000 0.236 90 D C -2.076 174.224 176.300 0.000 0.000 1.163 90 D CA 0.814 54.808 54.000 -0.009 0.000 0.801 90 D CB -0.271 40.523 40.800 -0.010 0.000 0.975 90 D HN 0.799 nan 8.370 nan 0.000 0.413 91 P HA 0.277 nan 4.420 nan 0.000 0.281 91 P C -0.211 177.081 177.300 -0.013 0.000 1.249 91 P CA -0.951 62.152 63.100 0.006 0.000 0.810 91 P CB 0.931 32.647 31.700 0.027 0.000 1.008 92 L N 3.066 124.282 121.223 -0.012 0.000 2.385 92 L HA 0.224 4.569 4.340 0.009 0.000 0.281 92 L C -0.743 176.122 176.870 -0.009 0.000 1.106 92 L CA 0.187 55.013 54.840 -0.024 0.000 0.856 92 L CB -0.190 41.839 42.059 -0.050 0.000 1.186 92 L HN 0.069 nan 8.230 nan 0.000 0.453 93 V N 5.102 124.978 119.914 -0.064 0.000 2.760 93 V HA 0.416 4.542 4.120 0.009 0.000 0.309 93 V C -0.404 175.399 176.094 -0.485 0.000 1.077 93 V CA -0.840 61.286 62.300 -0.290 0.000 0.910 93 V CB 1.929 33.440 31.823 -0.521 0.000 1.008 93 V HN 0.727 nan 8.190 nan 0.000 0.424 94 E N 3.528 123.232 120.200 -0.826 0.000 2.175 94 E HA 0.593 4.949 4.350 0.009 0.000 0.278 94 E C -1.752 174.220 176.600 -1.048 0.000 0.969 94 E CA -0.520 54.935 56.400 -1.574 0.000 0.796 94 E CB 1.470 30.173 29.700 -1.661 0.000 1.104 94 E HN 0.690 nan 8.360 nan 0.000 0.395 95 Y N 2.016 121.626 120.300 -1.150 0.000 2.545 95 Y HA 0.629 5.183 4.550 0.007 0.000 0.348 95 Y C -1.900 173.560 175.900 -0.734 0.000 1.002 95 Y CA -1.195 56.467 58.100 -0.730 0.000 1.039 95 Y CB 1.025 39.338 38.460 -0.246 0.000 1.271 95 Y HN 0.341 nan 8.280 nan 0.000 0.467 96 Y N 2.366 122.585 120.300 -0.136 0.000 2.470 96 Y HA 0.640 5.195 4.550 0.007 0.000 0.341 96 Y C -1.045 174.999 175.900 0.239 0.000 1.021 96 Y CA -1.155 56.911 58.100 -0.057 0.000 1.025 96 Y CB 2.356 40.531 38.460 -0.475 0.000 1.266 96 Y HN 0.609 nan 8.280 nan 0.000 0.448 97 I N 4.174 124.949 120.570 0.341 0.000 2.437 97 I HA 0.357 4.533 4.170 0.009 0.000 0.279 97 I C -1.097 175.153 176.117 0.221 0.000 1.028 97 I CA -0.726 60.657 61.300 0.138 0.000 1.142 97 I CB 1.128 38.963 38.000 -0.275 0.000 1.266 97 I HN 0.254 nan 8.210 nan 0.000 0.461 98 V N 5.697 125.818 119.914 0.344 0.000 2.364 98 V HA 0.209 4.334 4.120 0.009 0.000 0.272 98 V C 0.203 176.548 176.094 0.419 0.000 1.036 98 V CA -0.142 62.364 62.300 0.344 0.000 0.880 98 V CB 1.383 33.378 31.823 0.287 0.000 0.991 98 V HN 0.630 nan 8.190 nan 0.000 0.460 99 D N 1.706 122.298 120.400 0.320 0.000 2.380 99 D HA 0.161 4.806 4.640 0.009 0.000 0.212 99 D C 0.831 177.270 176.300 0.231 0.000 1.021 99 D CA 0.822 55.005 54.000 0.304 0.000 0.884 99 D CB 0.926 41.897 40.800 0.285 0.000 1.001 99 D HN 0.539 nan 8.370 nan 0.000 0.506 100 S N -1.345 114.473 115.700 0.197 0.000 2.618 100 S HA 0.682 5.157 4.470 0.009 0.000 0.277 100 S C -1.956 172.908 174.600 0.441 0.000 1.138 100 S CA -0.907 57.339 58.200 0.077 0.000 0.844 100 S CB 0.821 64.017 63.200 -0.006 0.000 1.127 100 S HN 0.191 nan 8.310 nan 0.000 0.474 101 W N 0.281 121.871 121.300 0.483 0.000 2.988 101 W HA 0.797 5.464 4.660 0.012 0.000 0.355 101 W C 0.089 176.922 176.519 0.523 0.000 1.233 101 W CA -0.475 57.223 57.345 0.587 0.000 1.176 101 W CB 0.064 29.770 29.460 0.410 0.000 1.477 101 W HN 0.802 nan 8.180 nan 0.000 0.582 102 G N 0.377 109.576 108.800 0.665 0.000 3.348 102 G HA2 0.063 4.028 3.960 0.009 0.000 0.180 102 G HA3 0.063 4.028 3.960 0.009 0.000 0.180 102 G C 0.651 175.803 174.900 0.421 0.000 1.915 102 G CA 0.271 45.582 45.100 0.352 0.000 0.937 102 G HN 0.749 nan 8.290 nan 0.000 0.564 103 N N -0.970 117.955 118.700 0.375 0.000 2.467 103 N HA -0.005 4.741 4.740 0.009 0.000 0.184 103 N C -0.263 175.543 175.510 0.493 0.000 1.106 103 N CA 0.205 53.468 53.050 0.354 0.000 0.892 103 N CB 0.396 39.027 38.487 0.240 0.000 0.969 103 N HN 0.367 nan 8.380 nan 0.000 0.454 104 W N 1.965 123.466 121.300 0.336 0.000 2.619 104 W HA 0.422 5.089 4.660 0.012 0.000 0.327 104 W C -0.570 175.946 176.519 -0.005 0.000 1.027 104 W CA -1.163 56.285 57.345 0.172 0.000 1.233 104 W CB 1.053 30.588 29.460 0.125 0.000 1.370 104 W HN -0.221 nan 8.180 nan 0.000 0.453 105 R N 7.849 127.871 120.500 -0.796 0.000 2.288 105 R HA 0.245 4.591 4.340 0.009 0.000 0.330 105 R C -1.999 173.296 176.300 -1.675 0.000 1.069 105 R CA -1.083 54.088 56.100 -1.547 0.000 0.941 105 R CB 0.563 30.086 30.300 -1.295 0.000 0.998 105 R HN 0.205 nan 8.270 nan 0.000 0.452 106 P HA 0.176 nan 4.420 nan 0.000 0.277 106 P C -2.528 173.799 177.300 -1.621 0.000 1.271 106 P CA -1.319 60.779 63.100 -1.670 0.000 0.795 106 P CB 1.018 31.955 31.700 -1.272 0.000 1.101 107 P HA 0.171 nan 4.420 nan 0.000 0.290 107 P C 0.592 177.418 177.300 -0.791 0.000 1.519 107 P CA 0.146 62.328 63.100 -1.530 0.000 1.189 107 P CB 0.237 30.471 31.700 -2.443 0.000 1.569 108 G N -0.307 108.015 108.800 -0.796 0.000 2.157 108 G HA2 -0.069 3.897 3.960 0.009 0.000 0.239 108 G HA3 -0.069 3.897 3.960 0.009 0.000 0.239 108 G C 0.249 175.011 174.900 -0.230 0.000 0.982 108 G CA -0.061 44.887 45.100 -0.254 0.000 0.650 108 G HN 0.741 nan 8.290 nan 0.000 0.527 109 A N -0.791 121.820 122.820 -0.349 0.000 2.344 109 A HA 0.913 5.239 4.320 0.009 0.000 0.307 109 A C 0.332 177.949 177.584 0.054 0.000 1.151 109 A CA 0.369 52.335 52.037 -0.118 0.000 0.842 109 A CB 0.952 19.901 19.000 -0.085 0.000 1.350 109 A HN 0.673 nan 8.150 nan 0.000 0.459 110 T N 3.044 117.650 114.554 0.087 0.000 2.832 110 T HA 0.484 4.839 4.350 0.009 0.000 0.296 110 T C -2.405 172.343 174.700 0.081 0.000 0.968 110 T CA -0.457 61.695 62.100 0.086 0.000 1.107 110 T CB 0.501 69.383 68.868 0.022 0.000 0.916 110 T HN 0.445 nan 8.240 nan 0.000 0.517 111 P HA 0.207 nan 4.420 nan 0.000 0.269 111 P C 0.238 177.398 177.300 -0.233 0.000 1.209 111 P CA -0.207 62.628 63.100 -0.442 0.000 0.776 111 P CB 0.739 32.159 31.700 -0.466 0.000 0.876 112 K N 0.662 120.914 120.400 -0.247 0.000 2.353 112 K HA 0.362 4.687 4.320 0.009 0.000 0.195 112 K C 0.902 177.438 176.600 -0.106 0.000 1.031 112 K CA 0.154 56.363 56.287 -0.130 0.000 1.079 112 K CB 0.471 32.910 32.500 -0.103 0.000 0.857 112 K HN 0.737 nan 8.250 nan 0.000 0.535 113 G N 0.272 108.992 108.800 -0.133 0.000 2.317 113 G HA2 0.167 4.132 3.960 0.009 0.000 0.293 113 G HA3 0.167 4.132 3.960 0.009 0.000 0.293 113 G C -1.392 173.466 174.900 -0.070 0.000 1.287 113 G CA -0.675 44.381 45.100 -0.074 0.000 0.850 113 G HN -0.018 nan 8.290 nan 0.000 0.515 114 T N -2.092 112.452 114.554 -0.016 0.000 2.903 114 T HA 0.758 5.113 4.350 0.009 0.000 0.299 114 T C -0.862 173.866 174.700 0.047 0.000 1.093 114 T CA -0.644 61.470 62.100 0.024 0.000 1.002 114 T CB 2.068 70.946 68.868 0.017 0.000 1.127 114 T HN 1.412 nan 8.240 nan 0.000 0.488 115 I N 2.223 122.848 120.570 0.091 0.000 2.533 115 I HA 0.601 4.776 4.170 0.009 0.000 0.290 115 I C -0.564 175.607 176.117 0.089 0.000 1.056 115 I CA -0.695 60.625 61.300 0.032 0.000 1.057 115 I CB 2.139 40.089 38.000 -0.085 0.000 1.240 115 I HN 1.046 nan 8.210 nan 0.000 0.423 116 T N 4.638 119.211 114.554 0.031 0.000 2.767 116 T HA 0.720 5.076 4.350 0.009 0.000 0.284 116 T C -0.684 174.019 174.700 0.006 0.000 0.973 116 T CA -0.667 61.471 62.100 0.063 0.000 0.996 116 T CB 1.468 70.359 68.868 0.038 0.000 0.927 116 T HN 0.546 nan 8.240 nan 0.000 0.456 117 V N 2.398 122.352 119.914 0.067 0.000 3.108 117 V HA 0.335 4.461 4.120 0.009 0.000 0.287 117 V C -1.352 174.817 176.094 0.126 0.000 1.436 117 V CA -0.662 61.634 62.300 -0.006 0.000 1.001 117 V CB 1.950 33.631 31.823 -0.235 0.000 1.141 117 V HN 1.067 nan 8.190 nan 0.000 0.443 118 D N 3.956 124.403 120.400 0.077 0.000 2.772 118 D HA -0.179 4.466 4.640 0.009 0.000 0.233 118 D C 1.088 177.469 176.300 0.134 0.000 1.143 118 D CA 2.022 56.092 54.000 0.117 0.000 0.700 118 D CB -1.227 39.678 40.800 0.175 0.000 1.076 118 D HN 1.963 nan 8.370 nan 0.000 0.430 119 G N -1.370 107.488 108.800 0.097 0.000 2.168 119 G HA2 -0.167 3.799 3.960 0.009 0.000 0.263 119 G HA3 -0.167 3.799 3.960 0.009 0.000 0.263 119 G C 0.611 175.560 174.900 0.081 0.000 0.977 119 G CA 0.848 45.993 45.100 0.075 0.000 0.659 119 G HN 0.971 nan 8.290 nan 0.000 0.533 120 G N -1.940 106.939 108.800 0.131 0.000 2.685 120 G HA2 0.731 4.697 3.960 0.009 0.000 0.298 120 G HA3 0.731 4.697 3.960 0.009 0.000 0.298 120 G C -0.761 174.198 174.900 0.099 0.000 1.277 120 G CA 0.243 45.382 45.100 0.065 0.000 0.986 120 G HN 0.625 nan 8.290 nan 0.000 0.487 121 T N 0.567 115.112 114.554 -0.016 0.000 2.809 121 T HA 0.511 4.867 4.350 0.009 0.000 0.284 121 T C -1.526 173.164 174.700 -0.017 0.000 0.992 121 T CA -0.038 62.099 62.100 0.061 0.000 0.957 121 T CB 0.792 69.680 68.868 0.034 0.000 0.942 121 T HN 0.310 nan 8.240 nan 0.000 0.439 122 Y N 1.190 121.558 120.300 0.113 0.000 2.393 122 Y HA 0.393 4.947 4.550 0.007 0.000 0.341 122 Y C 0.511 176.468 175.900 0.095 0.000 0.988 122 Y CA -1.337 56.857 58.100 0.158 0.000 1.078 122 Y CB 1.104 39.731 38.460 0.278 0.000 1.203 122 Y HN 0.518 nan 8.280 nan 0.000 0.453 123 D N 3.507 124.019 120.400 0.187 0.000 2.256 123 D HA 0.350 4.995 4.640 0.009 0.000 0.250 123 D C -0.351 175.902 176.300 -0.078 0.000 1.093 123 D CA 0.078 54.051 54.000 -0.044 0.000 0.882 123 D CB 1.772 42.469 40.800 -0.171 0.000 1.185 123 D HN 0.418 nan 8.370 nan 0.000 0.437 124 I N 2.442 122.868 120.570 -0.240 0.000 2.377 124 I HA 0.269 4.444 4.170 0.009 0.000 0.293 124 I C -0.749 175.127 176.117 -0.403 0.000 0.987 124 I CA -0.635 60.620 61.300 -0.075 0.000 1.185 124 I CB 0.724 38.782 38.000 0.096 0.000 1.341 124 I HN 0.217 nan 8.210 nan 0.000 0.455 125 Y N 3.329 123.663 120.300 0.058 0.000 2.581 125 Y HA 0.516 5.070 4.550 0.007 0.000 0.345 125 Y C -0.361 175.587 175.900 0.081 0.000 1.036 125 Y CA -0.997 57.103 58.100 0.001 0.000 1.042 125 Y CB 1.782 40.155 38.460 -0.145 0.000 1.289 125 Y HN 0.437 nan 8.280 nan 0.000 0.471 126 E N 1.251 121.585 120.200 0.223 0.000 2.224 126 E HA 0.596 4.952 4.350 0.009 0.000 0.265 126 E C -1.342 175.384 176.600 0.210 0.000 0.878 126 E CA -0.618 55.917 56.400 0.225 0.000 0.759 126 E CB 1.439 31.196 29.700 0.095 0.000 1.164 126 E HN 0.753 nan 8.360 nan 0.000 0.414 127 T N 1.021 115.734 114.554 0.266 0.000 2.888 127 T HA 0.645 5.001 4.350 0.009 0.000 0.288 127 T C -0.947 173.805 174.700 0.087 0.000 1.063 127 T CA -0.927 61.268 62.100 0.158 0.000 1.010 127 T CB 1.391 70.370 68.868 0.184 0.000 1.214 127 T HN 0.303 nan 8.240 nan 0.000 0.533 128 L N 0.667 121.893 121.223 0.005 0.000 2.362 128 L HA 0.681 5.027 4.340 0.009 0.000 0.275 128 L C -0.800 175.960 176.870 -0.184 0.000 0.998 128 L CA -0.693 54.095 54.840 -0.087 0.000 0.820 128 L CB 1.699 43.722 42.059 -0.060 0.000 1.270 128 L HN 0.613 nan 8.230 nan 0.000 0.415 129 R N 4.192 124.443 120.500 -0.414 0.000 2.445 129 R HA 0.641 4.987 4.340 0.009 0.000 0.308 129 R C -1.424 174.609 176.300 -0.445 0.000 0.961 129 R CA -0.745 55.043 56.100 -0.520 0.000 0.862 129 R CB 1.900 31.641 30.300 -0.931 0.000 1.144 129 R HN 0.463 nan 8.270 nan 0.000 0.447 130 V N 4.414 124.198 119.914 -0.216 0.000 2.378 130 V HA 0.158 4.284 4.120 0.009 0.000 0.288 130 V C 0.009 176.075 176.094 -0.045 0.000 1.016 130 V CA -0.967 61.266 62.300 -0.113 0.000 0.840 130 V CB 1.257 33.041 31.823 -0.064 0.000 0.994 130 V HN 0.783 nan 8.190 nan 0.000 0.431 131 N N 3.607 122.308 118.700 0.002 0.000 2.714 131 N HA -0.159 4.587 4.740 0.009 0.000 0.253 131 N C -0.109 175.450 175.510 0.082 0.000 1.024 131 N CA 0.810 53.891 53.050 0.052 0.000 0.726 131 N CB -0.506 38.003 38.487 0.038 0.000 0.908 131 N HN 0.723 nan 8.380 nan 0.000 0.542 132 Q N -0.623 119.258 119.800 0.135 0.000 2.351 132 Q HA 0.551 4.897 4.340 0.009 0.000 0.273 132 Q C -2.287 173.865 176.000 0.253 0.000 1.077 132 Q CA -1.692 54.221 55.803 0.184 0.000 0.843 132 Q CB 1.263 30.102 28.738 0.168 0.000 1.367 132 Q HN 0.043 nan 8.270 nan 0.000 0.449 133 P HA 0.016 nan 4.420 nan 0.000 0.266 133 P C -0.553 176.761 177.300 0.023 0.000 1.195 133 P CA 0.342 63.505 63.100 0.106 0.000 0.768 133 P CB 0.665 32.455 31.700 0.150 0.000 0.838 134 S N 1.249 116.832 115.700 -0.195 0.000 2.705 134 S HA 0.393 4.868 4.470 0.009 0.000 0.280 134 S C 1.052 175.187 174.600 -0.775 0.000 1.174 134 S CA -0.758 57.111 58.200 -0.551 0.000 0.823 134 S CB 0.305 63.068 63.200 -0.729 0.000 1.162 134 S HN 0.366 nan 8.310 nan 0.000 0.487 135 I N -1.862 117.895 120.570 -1.356 0.000 2.756 135 I HA 0.231 4.407 4.170 0.009 0.000 0.262 135 I C 0.669 176.345 176.117 -0.736 0.000 1.225 135 I CA 0.865 61.485 61.300 -1.134 0.000 1.472 135 I CB -0.317 36.590 38.000 -1.822 0.000 1.094 135 I HN 0.266 nan 8.210 nan 0.000 0.454 136 K N 2.250 122.268 120.400 -0.637 0.000 3.084 136 K HA 0.458 4.784 4.320 0.009 0.000 0.210 136 K C 0.357 176.809 176.600 -0.246 0.000 1.137 136 K CA 0.389 56.447 56.287 -0.382 0.000 1.010 136 K CB 0.658 32.944 32.500 -0.356 0.000 0.806 136 K HN 0.523 nan 8.250 nan 0.000 0.460 137 G N 1.189 109.860 108.800 -0.215 0.000 2.728 137 G HA2 -0.224 3.741 3.960 0.009 0.000 0.294 137 G HA3 -0.224 3.741 3.960 0.009 0.000 0.294 137 G C -0.509 174.357 174.900 -0.057 0.000 1.342 137 G CA -1.028 44.009 45.100 -0.105 0.000 0.866 137 G HN 0.133 nan 8.290 nan 0.000 0.534 138 I N 1.615 122.188 120.570 0.006 0.000 2.517 138 I HA 0.494 4.670 4.170 0.009 0.000 0.285 138 I C 1.099 177.264 176.117 0.080 0.000 1.106 138 I CA 1.089 62.426 61.300 0.062 0.000 1.402 138 I CB -0.179 37.858 38.000 0.061 0.000 1.399 138 I HN 1.396 nan 8.210 nan 0.000 0.535 139 A N 5.302 128.224 122.820 0.170 0.000 2.609 139 A HA 0.761 5.086 4.320 0.009 0.000 0.291 139 A C -0.524 177.244 177.584 0.306 0.000 1.096 139 A CA -0.521 51.645 52.037 0.215 0.000 0.684 139 A CB 1.542 20.662 19.000 0.200 0.000 1.282 139 A HN 0.516 nan 8.150 nan 0.000 0.412 140 T N 1.871 116.554 114.554 0.216 0.000 2.772 140 T HA 0.675 5.030 4.350 0.009 0.000 0.288 140 T C -1.007 173.786 174.700 0.154 0.000 0.994 140 T CA 0.136 62.276 62.100 0.066 0.000 0.951 140 T CB -0.366 68.511 68.868 0.015 0.000 0.933 140 T HN 0.863 nan 8.240 nan 0.000 0.447 141 F N 0.269 120.227 119.950 0.012 0.000 2.686 141 F HA 0.742 5.274 4.527 0.008 0.000 0.311 141 F C -0.795 174.983 175.800 -0.036 0.000 1.128 141 F CA -1.625 56.369 58.000 -0.010 0.000 0.946 141 F CB 0.941 39.950 39.000 0.015 0.000 1.336 141 F HN -0.050 nan 8.300 nan 0.000 0.457 142 K N 1.259 121.706 120.400 0.077 0.000 2.118 142 K HA 0.413 4.739 4.320 0.009 0.000 0.264 142 K C -0.977 175.572 176.600 -0.085 0.000 1.000 142 K CA -0.460 55.818 56.287 -0.015 0.000 0.929 142 K CB 1.274 33.798 32.500 0.041 0.000 1.021 142 K HN 0.840 nan 8.250 nan 0.000 0.463 143 Q N 1.585 121.347 119.800 -0.064 0.000 2.333 143 Q HA 0.370 4.716 4.340 0.009 0.000 0.267 143 Q C -1.048 174.927 176.000 -0.042 0.000 1.012 143 Q CA -0.808 54.896 55.803 -0.166 0.000 0.824 143 Q CB 1.447 30.176 28.738 -0.014 0.000 1.290 143 Q HN 0.298 nan 8.270 nan 0.000 0.449 144 Y N 0.679 120.715 120.300 -0.440 0.000 2.377 144 Y HA 0.499 5.054 4.550 0.008 0.000 0.339 144 Y C -0.810 174.659 175.900 -0.719 0.000 1.011 144 Y CA -1.680 56.033 58.100 -0.644 0.000 1.093 144 Y CB 0.967 38.730 38.460 -1.161 0.000 1.201 144 Y HN 0.576 nan 8.280 nan 0.000 0.455 145 W N 0.149 121.301 121.300 -0.247 0.000 2.936 145 W HA 0.687 5.351 4.660 0.006 0.000 0.338 145 W C -0.746 175.952 176.519 0.298 0.000 1.121 145 W CA -0.631 56.759 57.345 0.075 0.000 1.209 145 W CB 2.075 31.594 29.460 0.097 0.000 1.420 145 W HN 0.205 nan 8.180 nan 0.000 0.516 146 S N 1.474 117.615 115.700 0.734 0.000 2.519 146 S HA 0.699 5.175 4.470 0.009 0.000 0.309 146 S C -1.164 173.810 174.600 0.624 0.000 1.100 146 S CA -0.689 57.910 58.200 0.667 0.000 1.059 146 S CB 1.259 64.761 63.200 0.504 0.000 1.008 146 S HN 0.201 nan 8.310 nan 0.000 0.478 147 V N 4.091 124.357 119.914 0.586 0.000 2.407 147 V HA 0.442 4.567 4.120 0.009 0.000 0.291 147 V C 0.404 176.653 176.094 0.258 0.000 1.018 147 V CA -0.906 61.620 62.300 0.377 0.000 0.842 147 V CB 1.432 33.297 31.823 0.070 0.000 0.996 147 V HN 0.777 nan 8.190 nan 0.000 0.426 148 R N 2.702 123.280 120.500 0.129 0.000 2.756 148 R HA 0.167 4.512 4.340 0.009 0.000 0.264 148 R C 1.297 177.620 176.300 0.040 0.000 1.026 148 R CA 0.064 55.982 56.100 -0.303 0.000 1.121 148 R CB 0.533 30.656 30.300 -0.296 0.000 0.999 148 R HN 0.611 nan 8.270 nan 0.000 0.449 149 R N 0.298 120.777 120.500 -0.034 0.000 2.148 149 R HA -0.022 4.323 4.340 0.009 0.000 0.223 149 R C 0.273 176.703 176.300 0.216 0.000 1.088 149 R CA 1.107 57.257 56.100 0.082 0.000 0.985 149 R CB 0.168 30.484 30.300 0.027 0.000 0.880 149 R HN 0.656 nan 8.270 nan 0.000 0.451 150 S N -0.339 115.464 115.700 0.172 0.000 2.595 150 S HA 0.413 4.888 4.470 0.009 0.000 0.281 150 S C -0.923 173.683 174.600 0.010 0.000 1.117 150 S CA -1.178 57.102 58.200 0.134 0.000 0.873 150 S CB 2.476 65.705 63.200 0.049 0.000 1.108 150 S HN -0.091 nan 8.310 nan 0.000 0.477 151 K N 1.049 121.320 120.400 -0.215 0.000 2.270 151 K HA 0.459 4.785 4.320 0.009 0.000 0.276 151 K C 0.169 176.708 176.600 -0.102 0.000 1.023 151 K CA -0.337 55.754 56.287 -0.326 0.000 0.955 151 K CB 0.528 32.709 32.500 -0.532 0.000 0.975 151 K HN 0.779 nan 8.250 nan 0.000 0.471 152 R N -0.735 119.753 120.500 -0.021 0.000 2.707 152 R HA 0.331 4.677 4.340 0.009 0.000 0.272 152 R C -0.423 175.943 176.300 0.109 0.000 1.011 152 R CA -0.855 55.270 56.100 0.042 0.000 0.893 152 R CB 1.316 31.650 30.300 0.057 0.000 1.233 152 R HN 0.620 nan 8.270 nan 0.000 0.464 153 T N -2.253 112.364 114.554 0.104 0.000 3.231 153 T HA 0.268 4.623 4.350 0.009 0.000 0.292 153 T C -0.277 174.436 174.700 0.023 0.000 1.001 153 T CA 0.187 62.387 62.100 0.165 0.000 0.920 153 T CB -0.180 68.795 68.868 0.178 0.000 1.140 153 T HN 0.737 nan 8.240 nan 0.000 0.525 154 S N -1.164 114.410 115.700 -0.210 0.000 2.547 154 S HA 0.893 5.369 4.470 0.009 0.000 0.270 154 S C -0.115 174.152 174.600 -0.555 0.000 1.150 154 S CA -0.250 57.566 58.200 -0.640 0.000 0.850 154 S CB 1.593 64.637 63.200 -0.260 0.000 1.118 154 S HN 1.428 nan 8.310 nan 0.000 0.461 155 G N 0.494 108.884 108.800 -0.682 0.000 2.302 155 G HA2 0.379 4.344 3.960 0.009 0.000 0.264 155 G HA3 0.379 4.344 3.960 0.009 0.000 0.264 155 G C -1.237 173.585 174.900 -0.130 0.000 1.335 155 G CA -0.152 44.798 45.100 -0.250 0.000 0.982 155 G HN 1.159 nan 8.290 nan 0.000 0.473 156 T N 0.604 115.190 114.554 0.053 0.000 2.841 156 T HA 0.662 5.018 4.350 0.009 0.000 0.283 156 T C -0.268 174.542 174.700 0.184 0.000 1.000 156 T CA -0.170 62.006 62.100 0.125 0.000 0.977 156 T CB 1.353 70.264 68.868 0.071 0.000 0.979 156 T HN 0.528 nan 8.240 nan 0.000 0.446 157 I N 2.512 123.198 120.570 0.193 0.000 2.354 157 I HA 0.237 4.413 4.170 0.009 0.000 0.286 157 I C 0.278 176.418 176.117 0.038 0.000 1.007 157 I CA -0.509 60.869 61.300 0.131 0.000 1.167 157 I CB 1.516 39.574 38.000 0.097 0.000 1.320 157 I HN 0.525 nan 8.210 nan 0.000 0.458 158 S N 5.411 121.112 115.700 0.002 0.000 3.530 158 S HA 0.080 4.556 4.470 0.009 0.000 0.279 158 S C 1.463 175.962 174.600 -0.168 0.000 1.280 158 S CA -0.510 57.642 58.200 -0.080 0.000 0.946 158 S CB 0.417 63.556 63.200 -0.102 0.000 1.501 158 S HN 0.472 nan 8.310 nan 0.000 0.498 159 V N 2.706 122.474 119.914 -0.242 0.000 2.287 159 V HA -0.183 3.942 4.120 0.009 0.000 0.248 159 V C 2.294 177.827 176.094 -0.935 0.000 1.053 159 V CA 2.025 64.001 62.300 -0.542 0.000 1.027 159 V CB -0.789 30.722 31.823 -0.519 0.000 0.646 159 V HN 0.707 nan 8.190 nan 0.000 0.447 160 S N 0.442 115.760 115.700 -0.636 0.000 2.419 160 S HA -0.167 4.308 4.470 0.009 0.000 0.233 160 S C 1.800 176.141 174.600 -0.432 0.000 1.016 160 S CA 1.372 59.262 58.200 -0.517 0.000 0.974 160 S CB -0.472 62.636 63.200 -0.153 0.000 0.786 160 S HN 0.645 nan 8.310 nan 0.000 0.492 161 N N 1.380 119.841 118.700 -0.399 0.000 2.084 161 N HA -0.073 4.672 4.740 0.009 0.000 0.190 161 N C 1.489 176.667 175.510 -0.554 0.000 1.030 161 N CA 1.205 54.019 53.050 -0.393 0.000 0.849 161 N CB -0.581 37.678 38.487 -0.380 0.000 1.012 161 N HN 0.517 nan 8.380 nan 0.000 0.423 162 H N -0.433 118.219 119.070 -0.697 0.000 2.352 162 H HA -0.074 4.485 4.556 0.005 0.000 0.299 162 H C 1.526 176.109 175.328 -1.241 0.000 1.097 162 H CA 1.097 56.546 56.048 -0.998 0.000 1.311 162 H CB -0.285 28.762 29.762 -1.192 0.000 1.377 162 H HN 0.188 nan 8.280 nan 0.000 0.504 163 F N 1.211 120.562 119.950 -0.999 0.000 2.134 163 F HA -0.113 4.422 4.527 0.014 0.000 0.299 163 F C 2.611 178.134 175.800 -0.462 0.000 1.097 163 F CA 0.814 58.306 58.000 -0.847 0.000 1.264 163 F CB -0.746 37.593 39.000 -1.101 0.000 1.001 163 F HN 0.035 nan 8.300 nan 0.000 0.479 164 R N -0.149 120.237 120.500 -0.191 0.000 2.092 164 R HA -0.049 4.296 4.340 0.009 0.000 0.231 164 R C 2.402 178.662 176.300 -0.066 0.000 1.119 164 R CA 1.091 57.160 56.100 -0.053 0.000 0.970 164 R CB -0.617 29.655 30.300 -0.046 0.000 0.864 164 R HN 0.238 nan 8.270 nan 0.000 0.440 165 A N 0.606 123.327 122.820 -0.165 0.000 1.898 165 A HA -0.154 4.172 4.320 0.009 0.000 0.216 165 A C 1.535 179.170 177.584 0.084 0.000 1.181 165 A CA 0.926 52.915 52.037 -0.080 0.000 0.620 165 A CB -0.628 18.283 19.000 -0.149 0.000 0.819 165 A HN 0.342 nan 8.150 nan 0.000 0.442 166 W N 0.350 121.625 121.300 -0.042 0.000 2.355 166 W HA -0.090 4.576 4.660 0.010 0.000 0.309 166 W C 2.214 178.660 176.519 -0.122 0.000 1.206 166 W CA 0.988 58.269 57.345 -0.107 0.000 1.284 166 W CB -1.267 28.127 29.460 -0.111 0.000 1.145 166 W HN 0.522 nan 8.180 nan 0.000 0.502 167 E N -0.090 120.213 120.200 0.172 0.000 2.153 167 E HA -0.212 4.143 4.350 0.009 0.000 0.194 167 E C 1.980 178.612 176.600 0.053 0.000 0.988 167 E CA 1.043 57.501 56.400 0.096 0.000 0.811 167 E CB -0.595 29.178 29.700 0.122 0.000 0.746 167 E HN 0.292 nan 8.360 nan 0.000 0.466 168 N N 1.279 120.006 118.700 0.046 0.000 2.149 168 N HA -0.167 4.578 4.740 0.009 0.000 0.188 168 N C 1.562 177.080 175.510 0.014 0.000 1.019 168 N CA 0.879 53.942 53.050 0.022 0.000 0.857 168 N CB 0.017 38.510 38.487 0.010 0.000 0.997 168 N HN 0.194 nan 8.380 nan 0.000 0.426 169 L N -0.051 121.183 121.223 0.017 0.000 2.627 169 L HA 0.167 4.512 4.340 0.009 0.000 0.233 169 L C 1.223 178.072 176.870 -0.035 0.000 1.144 169 L CA 0.427 55.262 54.840 -0.010 0.000 0.892 169 L CB -0.203 41.851 42.059 -0.009 0.000 1.039 169 L HN 0.326 nan 8.230 nan 0.000 0.442 170 G N 0.332 109.117 108.800 -0.025 0.000 2.136 170 G HA2 -0.312 3.653 3.960 0.009 0.000 0.242 170 G HA3 -0.312 3.653 3.960 0.009 0.000 0.242 170 G C 0.224 175.082 174.900 -0.069 0.000 0.989 170 G CA -0.184 44.899 45.100 -0.028 0.000 0.682 170 G HN 0.308 nan 8.290 nan 0.000 0.522 171 M N 1.947 121.455 119.600 -0.153 0.000 2.725 171 M HA 0.228 4.713 4.480 0.009 0.000 0.322 171 M C 0.278 176.505 176.300 -0.122 0.000 1.393 171 M CA -0.462 54.592 55.300 -0.410 0.000 1.452 171 M CB 0.096 32.105 32.600 -0.984 0.000 1.242 171 M HN 0.085 nan 8.290 nan 0.000 0.487 172 N N 3.516 122.268 118.700 0.087 0.000 2.412 172 N HA 0.143 4.888 4.740 0.009 0.000 0.254 172 N C -0.531 175.139 175.510 0.267 0.000 1.232 172 N CA 0.686 53.827 53.050 0.152 0.000 0.880 172 N CB 0.706 39.261 38.487 0.114 0.000 1.076 172 N HN 0.502 nan 8.380 nan 0.000 0.458 173 M N 1.154 120.859 119.600 0.175 0.000 2.436 173 M HA 0.391 4.876 4.480 0.009 0.000 0.331 173 M C 0.938 177.263 176.300 0.041 0.000 1.135 173 M CA -0.687 54.686 55.300 0.121 0.000 0.987 173 M CB 1.690 34.332 32.600 0.070 0.000 1.687 173 M HN 0.501 nan 8.290 nan 0.000 0.445 174 G N 2.070 110.873 108.800 0.005 0.000 2.641 174 G HA2 0.453 4.419 3.960 0.009 0.000 0.239 174 G HA3 0.453 4.419 3.960 0.009 0.000 0.239 174 G C -0.317 174.566 174.900 -0.028 0.000 1.402 174 G CA -0.493 44.602 45.100 -0.007 0.000 1.046 174 G HN 0.490 nan 8.290 nan 0.000 0.565 175 K N 0.667 121.055 120.400 -0.020 0.000 2.270 175 K HA 0.238 4.563 4.320 0.009 0.000 0.276 175 K C 0.311 176.906 176.600 -0.007 0.000 1.023 175 K CA -0.423 55.846 56.287 -0.029 0.000 0.955 175 K CB 0.939 33.431 32.500 -0.013 0.000 0.975 175 K HN 0.175 nan 8.250 nan 0.000 0.471 176 M N 2.945 122.502 119.600 -0.071 0.000 2.238 176 M HA -0.035 4.450 4.480 0.009 0.000 0.350 176 M C 1.045 177.442 176.300 0.163 0.000 1.321 176 M CA 0.369 55.636 55.300 -0.054 0.000 1.097 176 M CB -0.348 31.982 32.600 -0.451 0.000 1.713 176 M HN 0.643 nan 8.290 nan 0.000 0.455 177 Y N 1.890 122.290 120.300 0.166 0.000 2.559 177 Y HA 0.300 4.855 4.550 0.008 0.000 0.279 177 Y C 0.393 176.493 175.900 0.334 0.000 1.117 177 Y CA 0.508 58.725 58.100 0.196 0.000 1.263 177 Y CB 0.863 39.358 38.460 0.058 0.000 1.230 177 Y HN 0.735 nan 8.280 nan 0.000 0.528 178 E N -0.176 120.357 120.200 0.554 0.000 2.401 178 E HA 0.488 4.843 4.350 0.009 0.000 0.280 178 E C -2.277 174.614 176.600 0.485 0.000 1.039 178 E CA -0.818 55.824 56.400 0.403 0.000 0.814 178 E CB 2.200 32.084 29.700 0.307 0.000 1.275 178 E HN -0.097 nan 8.360 nan 0.000 0.448 179 V N 1.778 121.945 119.914 0.421 0.000 2.668 179 V HA 0.953 5.078 4.120 0.009 0.000 0.304 179 V C -1.723 174.517 176.094 0.245 0.000 1.071 179 V CA 0.329 62.872 62.300 0.405 0.000 0.894 179 V CB 1.330 33.463 31.823 0.517 0.000 1.008 179 V HN 0.861 nan 8.190 nan 0.000 0.425 180 A N 6.338 129.286 122.820 0.213 0.000 2.594 180 A HA 0.679 5.005 4.320 0.009 0.000 0.296 180 A C -1.673 176.018 177.584 0.178 0.000 1.061 180 A CA -0.560 51.598 52.037 0.201 0.000 0.689 180 A CB 1.746 20.862 19.000 0.193 0.000 1.280 180 A HN 1.094 nan 8.150 nan 0.000 0.406 181 L N 2.091 123.421 121.223 0.178 0.000 2.361 181 L HA 0.584 4.929 4.340 0.009 0.000 0.278 181 L C -0.610 176.386 176.870 0.211 0.000 1.113 181 L CA 1.048 55.959 54.840 0.118 0.000 0.849 181 L CB 0.262 42.374 42.059 0.089 0.000 1.155 181 L HN 0.816 nan 8.230 nan 0.000 0.452 182 T N 4.262 118.898 114.554 0.138 0.000 2.909 182 T HA 0.526 4.881 4.350 0.009 0.000 0.299 182 T C -0.683 174.097 174.700 0.133 0.000 1.073 182 T CA -0.429 61.754 62.100 0.139 0.000 0.999 182 T CB 2.342 71.205 68.868 -0.009 0.000 1.098 182 T HN 0.322 nan 8.240 nan 0.000 0.477 183 V N 2.465 122.499 119.914 0.200 0.000 2.409 183 V HA 0.526 4.651 4.120 0.009 0.000 0.291 183 V C -0.131 175.993 176.094 0.051 0.000 1.020 183 V CA -0.671 61.732 62.300 0.171 0.000 0.848 183 V CB 1.521 33.505 31.823 0.268 0.000 0.990 183 V HN 0.895 nan 8.190 nan 0.000 0.430 184 E N 3.200 123.400 120.200 0.001 0.000 2.199 184 E HA 0.730 5.086 4.350 0.009 0.000 0.269 184 E C -0.276 176.159 176.600 -0.275 0.000 0.899 184 E CA -0.535 55.785 56.400 -0.132 0.000 0.772 184 E CB 2.077 31.787 29.700 0.017 0.000 1.155 184 E HN 0.793 nan 8.360 nan 0.000 0.408 185 G N 2.459 111.021 108.800 -0.396 0.000 2.482 185 G HA2 0.435 4.400 3.960 0.009 0.000 0.317 185 G HA3 0.435 4.400 3.960 0.009 0.000 0.317 185 G C -2.074 172.804 174.900 -0.036 0.000 1.241 185 G CA -0.475 44.443 45.100 -0.304 0.000 0.967 185 G HN 0.439 nan 8.290 nan 0.000 0.482 186 Y N 0.795 121.045 120.300 -0.083 0.000 2.329 186 Y HA 0.353 4.908 4.550 0.009 0.000 0.328 186 Y C 0.542 176.453 175.900 0.019 0.000 0.992 186 Y CA -0.597 57.483 58.100 -0.034 0.000 1.151 186 Y CB 1.407 39.833 38.460 -0.058 0.000 1.150 186 Y HN 0.796 nan 8.280 nan 0.000 0.450 187 Q N 3.127 122.667 119.800 -0.433 0.000 2.443 187 Q HA -0.208 4.138 4.340 0.009 0.000 0.337 187 Q C -0.530 175.428 176.000 -0.069 0.000 1.401 187 Q CA 1.323 56.931 55.803 -0.325 0.000 0.943 187 Q CB -1.366 27.060 28.738 -0.519 0.000 1.177 187 Q HN 0.726 nan 8.270 nan 0.000 0.394 188 S N -2.494 113.255 115.700 0.082 0.000 2.727 188 S HA 0.829 5.304 4.470 0.009 0.000 0.278 188 S C -0.748 174.017 174.600 0.274 0.000 1.186 188 S CA -0.543 57.772 58.200 0.191 0.000 0.836 188 S CB 2.614 65.998 63.200 0.307 0.000 1.186 188 S HN 0.115 nan 8.310 nan 0.000 0.499 189 S N -1.222 114.516 115.700 0.063 0.000 2.627 189 S HA 1.031 5.506 4.470 0.009 0.000 0.283 189 S C -0.072 173.966 174.600 -0.937 0.000 1.127 189 S CA -0.198 57.759 58.200 -0.406 0.000 0.863 189 S CB 1.441 64.490 63.200 -0.252 0.000 1.121 189 S HN 1.803 nan 8.310 nan 0.000 0.479 190 G N 0.710 108.527 108.800 -1.638 0.000 2.327 190 G HA2 0.514 4.480 3.960 0.009 0.000 0.291 190 G HA3 0.514 4.480 3.960 0.009 0.000 0.291 190 G C -1.448 172.587 174.900 -1.442 0.000 1.290 190 G CA -0.002 44.180 45.100 -1.529 0.000 0.857 190 G HN 1.335 nan 8.290 nan 0.000 0.520 191 S N -1.518 113.689 115.700 -0.822 0.000 2.588 191 S HA 0.981 5.456 4.470 0.009 0.000 0.275 191 S C -0.594 174.038 174.600 0.054 0.000 1.130 191 S CA 0.206 58.230 58.200 -0.292 0.000 0.855 191 S CB 1.904 64.998 63.200 -0.177 0.000 1.116 191 S HN 2.534 nan 8.310 nan 0.000 0.472 192 A N 1.603 124.542 122.820 0.199 0.000 2.465 192 A HA 0.663 4.988 4.320 0.009 0.000 0.292 192 A C -1.085 176.548 177.584 0.083 0.000 1.041 192 A CA -0.707 51.478 52.037 0.247 0.000 0.718 192 A CB 1.010 20.268 19.000 0.429 0.000 1.266 192 A HN 0.937 nan 8.150 nan 0.000 0.403 193 N N 2.706 121.449 118.700 0.073 0.000 2.501 193 N HA 0.407 5.153 4.740 0.009 0.000 0.245 193 N C -1.186 174.296 175.510 -0.047 0.000 0.974 193 N CA -0.307 52.756 53.050 0.021 0.000 0.941 193 N CB 1.068 39.612 38.487 0.095 0.000 1.122 193 N HN 0.293 nan 8.380 nan 0.000 0.507 194 V N 6.188 125.904 119.914 -0.331 0.000 2.338 194 V HA 0.044 4.170 4.120 0.009 0.000 0.255 194 V C 0.319 176.209 176.094 -0.339 0.000 1.082 194 V CA -0.312 61.692 62.300 -0.493 0.000 0.951 194 V CB -0.747 30.495 31.823 -0.969 0.000 1.102 194 V HN 0.672 nan 8.190 nan 0.000 0.489 195 Y N 2.314 122.535 120.300 -0.132 0.000 2.482 195 Y HA 0.496 5.046 4.550 0.001 0.000 0.270 195 Y C 0.900 176.768 175.900 -0.054 0.000 1.152 195 Y CA -0.203 57.850 58.100 -0.077 0.000 1.292 195 Y CB 0.323 38.769 38.460 -0.024 0.000 1.070 195 Y HN 0.475 nan 8.280 nan 0.000 0.528 196 S N 1.211 116.715 115.700 -0.327 0.000 2.603 196 S HA 0.534 5.010 4.470 0.009 0.000 0.274 196 S C -1.918 172.593 174.600 -0.149 0.000 1.168 196 S CA -0.726 57.383 58.200 -0.152 0.000 0.963 196 S CB 0.995 64.135 63.200 -0.099 0.000 1.078 196 S HN 0.432 nan 8.310 nan 0.000 0.477 197 N N 2.604 121.253 118.700 -0.086 0.000 3.049 197 N HA 0.261 5.007 4.740 0.009 0.000 0.241 197 N C -1.889 173.616 175.510 -0.007 0.000 1.323 197 N CA -0.138 52.895 53.050 -0.028 0.000 0.824 197 N CB 1.334 39.773 38.487 -0.081 0.000 1.557 197 N HN 0.426 nan 8.380 nan 0.000 0.612 198 T N 2.886 117.509 114.554 0.116 0.000 2.791 198 T HA 0.400 4.755 4.350 0.009 0.000 0.288 198 T C -0.538 174.309 174.700 0.245 0.000 0.999 198 T CA -0.426 61.802 62.100 0.214 0.000 0.952 198 T CB 0.899 69.864 68.868 0.162 0.000 0.938 198 T HN 0.406 nan 8.240 nan 0.000 0.444 199 L N 4.564 125.990 121.223 0.339 0.000 2.265 199 L HA 0.561 4.906 4.340 0.009 0.000 0.288 199 L C -0.161 176.794 176.870 0.142 0.000 1.058 199 L CA -0.142 54.828 54.840 0.218 0.000 0.809 199 L CB 0.322 42.502 42.059 0.202 0.000 1.179 199 L HN 0.492 nan 8.230 nan 0.000 0.429 200 R N 5.719 126.286 120.500 0.112 0.000 2.445 200 R HA 0.624 4.969 4.340 0.009 0.000 0.308 200 R C -1.045 175.301 176.300 0.078 0.000 0.961 200 R CA -0.574 55.575 56.100 0.083 0.000 0.862 200 R CB 1.597 31.940 30.300 0.072 0.000 1.144 200 R HN 0.647 nan 8.270 nan 0.000 0.447 201 I N 3.416 124.029 120.570 0.072 0.000 2.355 201 I HA 0.147 4.323 4.170 0.009 0.000 0.288 201 I C -0.213 175.939 176.117 0.059 0.000 0.999 201 I CA -0.660 60.690 61.300 0.082 0.000 1.163 201 I CB 1.496 39.563 38.000 0.111 0.000 1.316 201 I HN 0.663 nan 8.210 nan 0.000 0.454 202 N N 5.272 124.002 118.700 0.050 0.000 2.727 202 N HA -0.210 4.535 4.740 0.009 0.000 0.249 202 N C 0.997 176.527 175.510 0.033 0.000 1.048 202 N CA 1.287 54.358 53.050 0.036 0.000 0.714 202 N CB -0.940 37.567 38.487 0.032 0.000 0.959 202 N HN 1.169 nan 8.380 nan 0.000 0.544 203 G N -0.416 108.406 108.800 0.036 0.000 2.212 203 G HA2 -0.382 3.584 3.960 0.009 0.000 0.266 203 G HA3 -0.382 3.584 3.960 0.009 0.000 0.266 203 G C -0.053 174.872 174.900 0.041 0.000 0.978 203 G CA 0.551 45.672 45.100 0.036 0.000 0.632 203 G HN 0.729 nan 8.290 nan 0.000 0.537 204 N N 1.455 120.180 118.700 0.042 0.000 2.422 204 N HA 0.484 5.229 4.740 0.009 0.000 0.266 204 N C -2.618 172.920 175.510 0.048 0.000 1.007 204 N CA -1.753 51.321 53.050 0.040 0.000 0.941 204 N CB 1.706 40.213 38.487 0.033 0.000 1.115 204 N HN 0.038 nan 8.380 nan 0.000 0.492 205 P HA 0.007 nan 4.420 nan 0.000 0.269 205 P C -0.269 177.057 177.300 0.043 0.000 1.209 205 P CA -0.386 62.761 63.100 0.078 0.000 0.776 205 P CB 0.681 32.444 31.700 0.104 0.000 0.876 206 L N 2.494 123.721 121.223 0.008 0.000 2.461 206 L HA 0.337 4.682 4.340 0.009 0.000 0.272 206 L C 0.508 177.343 176.870 -0.059 0.000 1.197 206 L CA 1.363 56.124 54.840 -0.131 0.000 0.836 206 L CB -0.061 41.725 42.059 -0.456 0.000 1.105 206 L HN 0.699 nan 8.230 nan 0.000 0.477 207 S N 0.000 115.659 115.700 -0.068 0.000 2.498 207 S HA 0.000 4.475 4.470 0.009 0.000 0.327 207 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 207 S CB 0.000 63.217 63.200 0.028 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517