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 3fc3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKNDDFVIA KNQLGNIVPN SVGVIRAVNG KSAMVLFIGL NELKRVDFSE DATA SEQUENCE LEAIDIYRTG KGYDKKICNI CHILKNTDGF EINQTDAKGR KTTRPSCREC DATA SEQUENCE RKNIDGVKLS STEKKKMDEI APPKGSVFTC PICEKRSIVG VTANLVHDHN DATA SEQUENCE HDTGWGREWI CDSCNTGLGR FKDNPKFLEK VIEYLKKYE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 L N 2.996 124.098 121.223 -0.202 0.000 2.397 2 L HA 0.375 4.715 4.340 0.000 0.000 0.271 2 L C -0.466 176.330 176.870 -0.124 0.000 1.148 2 L CA 0.018 54.675 54.840 -0.305 0.000 0.825 2 L CB 0.757 42.395 42.059 -0.702 0.000 1.117 2 L HN 0.269 nan 8.230 nan 0.000 0.456 3 K N 1.784 122.115 120.400 -0.116 0.000 2.385 3 K HA 0.365 4.685 4.320 0.000 0.000 0.248 3 K C -0.887 175.652 176.600 -0.101 0.000 0.955 3 K CA -1.166 55.081 56.287 -0.068 0.000 0.816 3 K CB 1.426 33.895 32.500 -0.050 0.000 1.250 3 K HN 0.402 nan 8.250 nan 0.000 0.434 4 N N 2.433 121.087 118.700 -0.078 0.000 2.412 4 N HA -0.064 4.676 4.740 0.000 0.000 0.254 4 N C -0.343 175.083 175.510 -0.139 0.000 1.232 4 N CA 1.155 54.141 53.050 -0.106 0.000 0.880 4 N CB 0.218 38.662 38.487 -0.072 0.000 1.076 4 N HN 0.657 nan 8.380 nan 0.000 0.458 5 D N -1.138 119.133 120.400 -0.216 0.000 2.704 5 D HA -0.153 4.487 4.640 0.000 0.000 0.186 5 D C -0.748 175.306 176.300 -0.410 0.000 0.957 5 D CA 0.868 54.696 54.000 -0.288 0.000 1.011 5 D CB -0.957 39.751 40.800 -0.154 0.000 1.064 5 D HN 0.516 nan 8.370 nan 0.000 0.453 6 D N -0.274 119.937 120.400 -0.315 0.000 2.382 6 D HA 0.282 4.922 4.640 0.000 0.000 0.240 6 D C 0.383 176.399 176.300 -0.473 0.000 1.146 6 D CA 0.418 54.256 54.000 -0.269 0.000 0.897 6 D CB 0.192 40.887 40.800 -0.174 0.000 1.197 6 D HN -0.021 nan 8.370 nan 0.000 0.432 7 F N 0.263 120.141 119.950 -0.121 0.000 2.422 7 F HA 0.408 4.935 4.527 0.000 0.000 0.333 7 F C 0.584 176.316 175.800 -0.114 0.000 1.095 7 F CA -0.736 57.189 58.000 -0.125 0.000 1.038 7 F CB 1.396 40.319 39.000 -0.128 0.000 1.156 7 F HN 0.016 nan 8.300 nan 0.000 0.483 8 V N 1.631 121.585 119.914 0.066 0.000 3.130 8 V HA 0.750 4.870 4.120 0.000 0.000 0.310 8 V C -0.688 175.465 176.094 0.098 0.000 1.158 8 V CA -1.227 61.090 62.300 0.029 0.000 1.029 8 V CB 2.013 33.806 31.823 -0.050 0.000 1.057 8 V HN 0.698 nan 8.190 nan 0.000 0.436 9 I N 0.005 120.637 120.570 0.105 0.000 2.693 9 I HA 0.948 5.118 4.170 0.000 0.000 0.303 9 I C 0.378 176.606 176.117 0.185 0.000 1.025 9 I CA -1.051 60.346 61.300 0.162 0.000 1.086 9 I CB 1.942 40.005 38.000 0.104 0.000 1.268 9 I HN 0.962 nan 8.210 nan 0.000 0.440 10 A N 4.640 127.604 122.820 0.239 0.000 2.491 10 A HA 0.226 4.546 4.320 0.000 0.000 0.261 10 A C 0.942 178.564 177.584 0.064 0.000 1.101 10 A CA -0.251 51.868 52.037 0.138 0.000 0.772 10 A CB 0.064 19.044 19.000 -0.033 0.000 1.043 10 A HN 0.930 nan 8.150 nan 0.000 0.501 11 K N 1.666 122.100 120.400 0.057 0.000 2.097 11 K HA -0.057 4.263 4.320 0.000 0.000 0.205 11 K C 0.389 176.999 176.600 0.016 0.000 1.050 11 K CA 1.133 57.441 56.287 0.035 0.000 0.938 11 K CB -0.024 32.498 32.500 0.037 0.000 0.718 11 K HN 0.790 nan 8.250 nan 0.000 0.442 12 N N 0.122 118.826 118.700 0.007 0.000 3.038 12 N HA 0.062 4.802 4.740 0.000 0.000 0.307 12 N C -1.050 174.438 175.510 -0.036 0.000 1.441 12 N CA -0.719 52.326 53.050 -0.009 0.000 0.772 12 N CB 0.753 39.241 38.487 0.001 0.000 1.651 12 N HN -0.175 nan 8.380 nan 0.000 0.593 13 Q N 0.726 120.502 119.800 -0.040 0.000 2.313 13 Q HA 0.329 4.669 4.340 0.000 0.000 0.266 13 Q C -1.143 174.818 176.000 -0.065 0.000 0.989 13 Q CA 0.468 56.233 55.803 -0.063 0.000 0.890 13 Q CB 0.220 28.930 28.738 -0.047 0.000 1.200 13 Q HN 0.438 nan 8.270 nan 0.000 0.396 14 L N 5.305 126.463 121.223 -0.109 0.000 2.433 14 L HA 0.483 4.823 4.340 0.000 0.000 0.256 14 L C 0.858 177.671 176.870 -0.094 0.000 1.063 14 L CA -0.210 54.575 54.840 -0.092 0.000 0.922 14 L CB 0.552 42.540 42.059 -0.117 0.000 1.238 14 L HN 1.018 nan 8.230 nan 0.000 0.466 15 G N 2.454 111.221 108.800 -0.055 0.000 2.602 15 G HA2 -0.397 3.563 3.960 0.000 0.000 0.310 15 G HA3 -0.397 3.563 3.960 0.000 0.000 0.310 15 G C 0.844 175.708 174.900 -0.060 0.000 1.183 15 G CA 0.634 45.708 45.100 -0.045 0.000 0.979 15 G HN 0.582 nan 8.290 nan 0.000 0.545 16 N N 1.072 119.735 118.700 -0.062 0.000 2.494 16 N HA 0.060 4.800 4.740 0.000 0.000 0.182 16 N C 0.853 176.301 175.510 -0.103 0.000 1.076 16 N CA 0.706 53.718 53.050 -0.063 0.000 0.908 16 N CB 0.014 38.476 38.487 -0.041 0.000 0.967 16 N HN 0.436 nan 8.380 nan 0.000 0.449 17 I N 2.553 123.018 120.570 -0.174 0.000 2.312 17 I HA 0.095 4.265 4.170 0.000 0.000 0.291 17 I C 0.703 176.683 176.117 -0.229 0.000 1.031 17 I CA -0.953 60.170 61.300 -0.294 0.000 1.293 17 I CB 0.370 37.981 38.000 -0.648 0.000 1.403 17 I HN -0.244 nan 8.210 nan 0.000 0.484 18 V N 6.359 126.175 119.914 -0.162 0.000 3.003 18 V HA 0.467 4.587 4.120 0.000 0.000 0.305 18 V C -2.347 173.686 176.094 -0.102 0.000 1.078 18 V CA -1.872 60.365 62.300 -0.106 0.000 1.083 18 V CB 0.246 32.030 31.823 -0.066 0.000 1.039 18 V HN 0.492 nan 8.190 nan 0.000 0.481 19 P HA 0.177 nan 4.420 nan 0.000 0.266 19 P C 0.077 177.370 177.300 -0.013 0.000 1.193 19 P CA 0.619 63.698 63.100 -0.035 0.000 0.770 19 P CB 0.053 31.742 31.700 -0.019 0.000 0.836 20 N N -1.866 116.844 118.700 0.017 0.000 2.965 20 N HA -0.138 4.602 4.740 0.000 0.000 0.232 20 N C -0.648 174.905 175.510 0.072 0.000 0.913 20 N CA 0.944 54.021 53.050 0.044 0.000 0.981 20 N CB -1.998 36.508 38.487 0.031 0.000 1.077 20 N HN 0.305 nan 8.380 nan 0.000 0.589 21 S N 0.920 116.658 115.700 0.065 0.000 2.516 21 S HA 0.267 4.737 4.470 0.000 0.000 0.282 21 S C 0.802 175.581 174.600 0.299 0.000 1.286 21 S CA -0.367 57.913 58.200 0.132 0.000 1.066 21 S CB 1.452 64.646 63.200 -0.009 0.000 0.884 21 S HN 0.131 nan 8.310 nan 0.000 0.491 22 V N 3.578 123.666 119.914 0.291 0.000 2.530 22 V HA 0.623 4.743 4.120 0.000 0.000 0.282 22 V C 0.916 177.177 176.094 0.278 0.000 1.048 22 V CA -0.180 62.284 62.300 0.273 0.000 0.997 22 V CB 1.023 32.974 31.823 0.213 0.000 0.987 22 V HN 0.957 nan 8.190 nan 0.000 0.477 23 G N 2.589 111.442 108.800 0.089 0.000 2.605 23 G HA2 0.613 4.573 3.960 0.000 0.000 0.296 23 G HA3 0.613 4.573 3.960 0.000 0.000 0.296 23 G C -1.528 173.245 174.900 -0.212 0.000 1.304 23 G CA -0.619 44.316 45.100 -0.275 0.000 0.941 23 G HN 0.639 nan 8.290 nan 0.000 0.475 24 V N 1.980 121.686 119.914 -0.347 0.000 2.513 24 V HA 0.490 4.610 4.120 0.000 0.000 0.299 24 V C -0.305 175.537 176.094 -0.419 0.000 1.035 24 V CA -1.094 60.883 62.300 -0.538 0.000 0.889 24 V CB 1.306 32.749 31.823 -0.632 0.000 0.988 24 V HN 0.551 nan 8.190 nan 0.000 0.440 25 I N 7.956 128.289 120.570 -0.396 0.000 2.517 25 I HA 0.357 4.527 4.170 0.000 0.000 0.285 25 I C 1.093 177.081 176.117 -0.215 0.000 1.106 25 I CA 0.310 61.449 61.300 -0.268 0.000 1.402 25 I CB 0.835 38.698 38.000 -0.229 0.000 1.399 25 I HN 0.689 nan 8.210 nan 0.000 0.535 26 R N 4.121 124.526 120.500 -0.158 0.000 2.279 26 R HA 0.486 4.826 4.340 0.000 0.000 0.195 26 R C 0.106 176.364 176.300 -0.070 0.000 0.905 26 R CA 0.122 56.154 56.100 -0.115 0.000 1.044 26 R CB 0.508 30.746 30.300 -0.103 0.000 1.056 26 R HN 0.701 nan 8.270 nan 0.000 0.535 27 A N -0.022 122.769 122.820 -0.050 0.000 2.612 27 A HA 0.650 4.970 4.320 0.000 0.000 0.293 27 A C -1.404 176.191 177.584 0.018 0.000 1.075 27 A CA -0.516 51.510 52.037 -0.017 0.000 0.680 27 A CB 1.772 20.766 19.000 -0.011 0.000 1.279 27 A HN -0.118 nan 8.150 nan 0.000 0.411 28 V N 1.051 120.989 119.914 0.039 0.000 2.656 28 V HA 0.534 4.654 4.120 0.000 0.000 0.307 28 V C -0.743 175.381 176.094 0.049 0.000 1.051 28 V CA -0.648 61.711 62.300 0.098 0.000 0.893 28 V CB 1.980 33.888 31.823 0.142 0.000 0.999 28 V HN 0.885 nan 8.190 nan 0.000 0.426 29 N N 3.217 121.930 118.700 0.022 0.000 2.609 29 N HA 0.580 5.320 4.740 0.000 0.000 0.268 29 N C 0.560 176.003 175.510 -0.111 0.000 1.106 29 N CA 0.301 53.331 53.050 -0.033 0.000 0.823 29 N CB 1.822 40.294 38.487 -0.027 0.000 1.263 29 N HN 1.070 nan 8.380 nan 0.000 0.533 30 G N 2.038 110.767 108.800 -0.119 0.000 2.634 30 G HA2 -0.388 3.572 3.960 0.000 0.000 0.318 30 G HA3 -0.388 3.572 3.960 0.000 0.000 0.318 30 G C 0.177 174.808 174.900 -0.449 0.000 1.207 30 G CA 0.269 45.252 45.100 -0.196 0.000 0.987 30 G HN 0.506 nan 8.290 nan 0.000 0.547 31 K N 1.483 121.539 120.400 -0.573 0.000 2.681 31 K HA 0.424 4.744 4.320 0.000 0.000 0.211 31 K C 0.348 176.375 176.600 -0.955 0.000 1.075 31 K CA 0.615 56.198 56.287 -1.174 0.000 1.141 31 K CB 0.505 32.609 32.500 -0.660 0.000 0.896 31 K HN 0.685 nan 8.250 nan 0.000 0.470 32 S N -0.689 114.696 115.700 -0.525 0.000 2.599 32 S HA 0.819 5.289 4.470 0.000 0.000 0.294 32 S C -0.747 173.953 174.600 0.166 0.000 1.094 32 S CA -0.900 57.256 58.200 -0.073 0.000 0.931 32 S CB 2.438 65.624 63.200 -0.024 0.000 1.093 32 S HN 0.124 nan 8.310 nan 0.000 0.488 33 A N 2.412 125.400 122.820 0.280 0.000 2.413 33 A HA 0.772 5.092 4.320 0.000 0.000 0.307 33 A C -0.595 177.037 177.584 0.080 0.000 1.087 33 A CA -0.934 51.227 52.037 0.207 0.000 0.750 33 A CB 1.234 20.346 19.000 0.186 0.000 1.296 33 A HN 0.767 nan 8.150 nan 0.000 0.423 34 M N 2.351 121.967 119.600 0.027 0.000 2.084 34 M HA 0.338 4.818 4.480 0.000 0.000 0.351 34 M C -0.714 175.539 176.300 -0.078 0.000 1.240 34 M CA -0.251 55.043 55.300 -0.010 0.000 1.083 34 M CB 0.347 32.939 32.600 -0.014 0.000 1.593 34 M HN 0.330 nan 8.290 nan 0.000 0.463 35 V N 5.239 125.079 119.914 -0.124 0.000 2.417 35 V HA 0.372 4.492 4.120 0.000 0.000 0.291 35 V C -0.361 175.523 176.094 -0.350 0.000 1.024 35 V CA -0.976 61.129 62.300 -0.325 0.000 0.861 35 V CB 2.052 33.544 31.823 -0.552 0.000 0.985 35 V HN 0.695 nan 8.190 nan 0.000 0.436 36 L N 6.023 127.046 121.223 -0.334 0.000 2.295 36 L HA 0.516 4.856 4.340 0.000 0.000 0.288 36 L C -0.667 176.009 176.870 -0.323 0.000 1.079 36 L CA 0.343 55.048 54.840 -0.225 0.000 0.830 36 L CB -0.050 41.924 42.059 -0.142 0.000 1.200 36 L HN 0.441 nan 8.230 nan 0.000 0.438 37 F N 5.999 125.943 119.950 -0.010 0.000 2.444 37 F HA 0.243 4.770 4.527 0.000 0.000 0.360 37 F C 1.341 177.135 175.800 -0.010 0.000 1.106 37 F CA -0.060 57.942 58.000 0.004 0.000 1.170 37 F CB 0.460 39.468 39.000 0.014 0.000 1.113 37 F HN 0.503 nan 8.300 nan 0.000 0.521 38 I N 2.287 122.921 120.570 0.106 0.000 2.353 38 I HA -0.127 4.043 4.170 0.000 0.000 0.248 38 I C 2.488 178.597 176.117 -0.013 0.000 1.119 38 I CA 1.238 62.506 61.300 -0.054 0.000 1.417 38 I CB -0.565 37.266 38.000 -0.281 0.000 1.078 38 I HN 0.819 nan 8.210 nan 0.000 0.421 39 G N 1.250 110.117 108.800 0.112 0.000 2.446 39 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 39 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 39 G C 1.580 176.539 174.900 0.098 0.000 1.168 39 G CA 0.695 45.885 45.100 0.151 0.000 0.771 39 G HN 0.310 nan 8.290 nan 0.000 0.551 40 L N -0.435 120.846 121.223 0.095 0.000 2.607 40 L HA 0.233 4.573 4.340 0.000 0.000 0.228 40 L C 0.997 177.908 176.870 0.069 0.000 1.123 40 L CA 0.086 54.969 54.840 0.071 0.000 0.890 40 L CB -0.051 42.041 42.059 0.056 0.000 1.103 40 L HN 0.254 nan 8.230 nan 0.000 0.468 41 N N 1.903 120.646 118.700 0.072 0.000 2.740 41 N HA -0.248 4.492 4.740 0.000 0.000 0.248 41 N C 0.006 175.553 175.510 0.062 0.000 1.062 41 N CA 0.599 53.678 53.050 0.049 0.000 0.704 41 N CB -0.809 37.698 38.487 0.033 0.000 0.968 41 N HN 0.536 nan 8.380 nan 0.000 0.547 42 E N 0.388 120.652 120.200 0.107 0.000 2.145 42 E HA 0.400 4.750 4.350 0.000 0.000 0.270 42 E C -0.652 176.032 176.600 0.140 0.000 0.906 42 E CA -0.717 55.753 56.400 0.116 0.000 0.761 42 E CB 0.735 30.511 29.700 0.127 0.000 1.116 42 E HN 0.305 nan 8.360 nan 0.000 0.408 43 L N 4.944 126.216 121.223 0.082 0.000 2.264 43 L HA 0.425 4.765 4.340 0.000 0.000 0.289 43 L C -0.567 176.354 176.870 0.085 0.000 1.044 43 L CA -0.149 54.723 54.840 0.053 0.000 0.807 43 L CB 0.581 42.647 42.059 0.013 0.000 1.192 43 L HN 0.496 nan 8.230 nan 0.000 0.425 44 K N 4.009 124.478 120.400 0.116 0.000 2.426 44 K HA 0.452 4.772 4.320 0.000 0.000 0.251 44 K C -0.933 175.729 176.600 0.104 0.000 0.941 44 K CA -0.930 55.440 56.287 0.138 0.000 0.808 44 K CB 2.655 35.303 32.500 0.246 0.000 1.265 44 K HN 0.418 nan 8.250 nan 0.000 0.432 45 R N 2.091 122.641 120.500 0.083 0.000 2.234 45 R HA 0.326 4.667 4.340 0.000 0.000 0.324 45 R C -1.158 175.201 176.300 0.097 0.000 1.054 45 R CA -0.293 55.850 56.100 0.072 0.000 0.912 45 R CB 0.566 30.893 30.300 0.046 0.000 1.030 45 R HN 0.306 nan 8.270 nan 0.000 0.455 46 V N 3.837 123.821 119.914 0.117 0.000 2.686 46 V HA 0.130 4.250 4.120 0.000 0.000 0.306 46 V C -0.471 175.720 176.094 0.162 0.000 1.065 46 V CA -1.059 61.327 62.300 0.143 0.000 0.894 46 V CB 1.912 33.850 31.823 0.193 0.000 1.004 46 V HN 0.806 nan 8.190 nan 0.000 0.424 47 D N 2.037 122.517 120.400 0.133 0.000 2.399 47 D HA 0.170 4.810 4.640 0.000 0.000 0.241 47 D C 0.748 177.212 176.300 0.272 0.000 1.133 47 D CA 0.018 54.103 54.000 0.143 0.000 0.890 47 D CB 0.580 41.425 40.800 0.076 0.000 1.201 47 D HN 0.329 nan 8.370 nan 0.000 0.432 48 F N 1.207 121.166 119.950 0.015 0.000 2.202 48 F HA -0.160 4.367 4.527 0.000 0.000 0.301 48 F C 2.713 178.525 175.800 0.020 0.000 1.082 48 F CA 1.248 59.256 58.000 0.014 0.000 1.313 48 F CB -1.293 37.710 39.000 0.006 0.000 1.024 48 F HN 0.473 nan 8.300 nan 0.000 0.495 49 S N -0.698 115.129 115.700 0.211 0.000 2.469 49 S HA -0.137 4.333 4.470 0.000 0.000 0.238 49 S C 1.448 176.104 174.600 0.093 0.000 0.998 49 S CA 1.055 59.328 58.200 0.122 0.000 0.957 49 S CB -0.357 62.894 63.200 0.085 0.000 0.764 49 S HN 0.372 nan 8.310 nan 0.000 0.514 50 E N 0.592 120.855 120.200 0.106 0.000 2.479 50 E HA 0.329 4.679 4.350 0.000 0.000 0.193 50 E C 0.022 176.677 176.600 0.092 0.000 1.049 50 E CA 0.078 56.531 56.400 0.088 0.000 0.870 50 E CB 0.182 29.939 29.700 0.095 0.000 0.944 50 E HN 0.591 nan 8.360 nan 0.000 0.492 51 L N 0.614 121.886 121.223 0.082 0.000 2.342 51 L HA 0.426 4.766 4.340 0.000 0.000 0.271 51 L C -0.062 176.819 176.870 0.018 0.000 1.008 51 L CA -0.678 54.194 54.840 0.054 0.000 0.818 51 L CB 2.240 44.302 42.059 0.006 0.000 1.296 51 L HN -0.164 nan 8.230 nan 0.000 0.427 52 E N 1.688 121.899 120.200 0.018 0.000 2.218 52 E HA 0.586 4.936 4.350 0.000 0.000 0.263 52 E C -0.883 175.711 176.600 -0.010 0.000 0.879 52 E CA -0.763 55.638 56.400 0.003 0.000 0.762 52 E CB 1.947 31.658 29.700 0.019 0.000 1.166 52 E HN 0.693 nan 8.360 nan 0.000 0.415 53 A N 4.882 127.682 122.820 -0.034 0.000 2.498 53 A HA 0.394 4.714 4.320 0.000 0.000 0.239 53 A C 0.152 177.731 177.584 -0.008 0.000 1.068 53 A CA -0.044 51.974 52.037 -0.031 0.000 0.766 53 A CB -0.198 18.773 19.000 -0.049 0.000 1.003 53 A HN 0.643 nan 8.150 nan 0.000 0.497 54 I N -1.286 119.288 120.570 0.007 0.000 2.785 54 I HA 0.608 4.778 4.170 0.000 0.000 0.302 54 I C -0.977 175.120 176.117 -0.033 0.000 1.069 54 I CA -0.997 60.294 61.300 -0.015 0.000 1.045 54 I CB 2.347 40.336 38.000 -0.020 0.000 1.236 54 I HN 0.413 nan 8.210 nan 0.000 0.429 55 D N 4.732 125.084 120.400 -0.080 0.000 2.428 55 D HA 0.310 4.950 4.640 0.000 0.000 0.221 55 D C 1.159 177.305 176.300 -0.257 0.000 1.123 55 D CA -0.617 53.311 54.000 -0.120 0.000 0.869 55 D CB 0.989 41.745 40.800 -0.074 0.000 1.032 55 D HN 0.672 nan 8.370 nan 0.000 0.506 56 I N 0.884 121.201 120.570 -0.422 0.000 2.530 56 I HA -0.217 3.953 4.170 0.000 0.000 0.257 56 I C 0.641 176.400 176.117 -0.598 0.000 1.179 56 I CA 0.981 61.913 61.300 -0.613 0.000 1.440 56 I CB -0.447 36.989 38.000 -0.939 0.000 1.087 56 I HN 0.201 nan 8.210 nan 0.000 0.440 57 Y N 1.649 121.808 120.300 -0.235 0.000 2.529 57 Y HA 0.232 4.782 4.550 -0.000 0.000 0.290 57 Y C 1.428 177.053 175.900 -0.458 0.000 1.177 57 Y CA 0.067 58.021 58.100 -0.243 0.000 1.305 57 Y CB -0.256 38.121 38.460 -0.137 0.000 1.047 57 Y HN 0.128 nan 8.280 nan 0.000 0.522 58 R N 0.555 120.754 120.500 -0.502 0.000 2.935 58 R HA 0.214 4.554 4.340 0.000 0.000 0.354 58 R C -0.122 175.577 176.300 -1.003 0.000 1.206 58 R CA 0.029 55.448 56.100 -1.134 0.000 1.082 58 R CB 0.197 30.191 30.300 -0.510 0.000 1.431 58 R HN 0.156 nan 8.270 nan 0.000 0.582 59 T N -3.502 110.615 114.554 -0.727 0.000 2.906 59 T HA 0.791 5.141 4.350 0.000 0.000 0.295 59 T C 0.545 175.160 174.700 -0.141 0.000 1.075 59 T CA -0.065 61.840 62.100 -0.326 0.000 1.005 59 T CB 2.668 71.393 68.868 -0.238 0.000 1.136 59 T HN 0.335 nan 8.240 nan 0.000 0.498 60 G N 1.397 110.177 108.800 -0.033 0.000 2.484 60 G HA2 -0.132 3.828 3.960 0.000 0.000 0.225 60 G HA3 -0.132 3.828 3.960 0.000 0.000 0.225 60 G C -0.382 174.568 174.900 0.083 0.000 1.250 60 G CA -0.211 44.861 45.100 -0.047 0.000 0.926 60 G HN 1.040 nan 8.290 nan 0.000 0.581 61 K N 1.476 121.895 120.400 0.031 0.000 2.472 61 K HA 0.384 4.704 4.320 0.000 0.000 0.280 61 K C 1.451 178.054 176.600 0.005 0.000 1.028 61 K CA 1.581 57.870 56.287 0.004 0.000 1.045 61 K CB -0.414 32.075 32.500 -0.019 0.000 0.902 61 K HN 2.441 nan 8.250 nan 0.000 0.478 62 G N 2.754 111.474 108.800 -0.133 0.000 2.176 62 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 62 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 62 G C -0.728 173.771 174.900 -0.669 0.000 0.986 62 G CA 0.211 45.074 45.100 -0.394 0.000 0.643 62 G HN 0.596 nan 8.290 nan 0.000 0.522 63 Y N -0.009 120.267 120.300 -0.040 0.000 2.633 63 Y HA 0.523 5.073 4.550 0.000 0.000 0.339 63 Y C 1.112 176.993 175.900 -0.031 0.000 1.045 63 Y CA -0.550 57.531 58.100 -0.033 0.000 1.098 63 Y CB 1.017 39.455 38.460 -0.037 0.000 1.296 63 Y HN 0.033 nan 8.280 nan 0.000 0.494 64 D N -0.586 119.904 120.400 0.150 0.000 2.347 64 D HA 0.027 4.667 4.640 0.000 0.000 0.213 64 D C -0.351 175.996 176.300 0.079 0.000 0.985 64 D CA 0.666 54.715 54.000 0.082 0.000 0.879 64 D CB 0.379 41.218 40.800 0.066 0.000 0.919 64 D HN 0.442 nan 8.370 nan 0.000 0.526 65 K N -0.607 119.843 120.400 0.083 0.000 2.443 65 K HA 0.543 4.863 4.320 0.000 0.000 0.251 65 K C -0.822 175.777 176.600 -0.002 0.000 0.972 65 K CA -0.884 55.438 56.287 0.058 0.000 0.833 65 K CB 2.981 35.508 32.500 0.045 0.000 1.317 65 K HN -0.166 nan 8.250 nan 0.000 0.441 66 K N 1.904 122.291 120.400 -0.022 0.000 2.523 66 K HA 0.403 4.723 4.320 0.000 0.000 0.257 66 K C -1.435 175.130 176.600 -0.059 0.000 0.932 66 K CA -0.593 55.574 56.287 -0.199 0.000 0.812 66 K CB 1.403 33.516 32.500 -0.645 0.000 1.326 66 K HN 0.530 nan 8.250 nan 0.000 0.433 67 I N 3.293 123.794 120.570 -0.115 0.000 2.325 67 I HA 0.149 4.319 4.170 0.000 0.000 0.291 67 I C 0.460 176.550 176.117 -0.046 0.000 1.019 67 I CA -0.842 60.433 61.300 -0.041 0.000 1.302 67 I CB 1.140 39.079 38.000 -0.102 0.000 1.401 67 I HN 0.590 nan 8.210 nan 0.000 0.485 68 C N 7.406 126.773 119.300 0.112 0.000 2.653 68 C HA 0.043 4.503 4.460 0.000 0.000 0.421 68 C C 1.903 176.704 174.990 -0.315 0.000 1.334 68 C CA -0.473 58.611 59.018 0.111 0.000 1.885 68 C CB -0.279 27.514 27.740 0.088 0.000 2.645 68 C HN 0.953 nan 8.230 nan 0.000 0.601 69 N N 4.944 123.506 118.700 -0.230 0.000 2.521 69 N HA -0.081 4.659 4.740 0.000 0.000 0.188 69 N C 0.953 176.370 175.510 -0.155 0.000 1.146 69 N CA 0.984 53.828 53.050 -0.343 0.000 0.893 69 N CB -0.070 38.345 38.487 -0.120 0.000 0.975 69 N HN 0.686 nan 8.380 nan 0.000 0.451 70 I N 0.866 121.391 120.570 -0.076 0.000 3.578 70 I HA -0.019 4.151 4.170 0.000 0.000 0.238 70 I C 2.463 178.663 176.117 0.138 0.000 1.080 70 I CA 0.553 61.885 61.300 0.053 0.000 1.538 70 I CB -1.413 36.595 38.000 0.012 0.000 1.477 70 I HN 0.296 nan 8.210 nan 0.000 0.464 71 C N -0.450 118.888 119.300 0.064 0.000 2.500 71 C HA 0.073 4.533 4.460 0.000 0.000 0.273 71 C C 1.218 176.315 174.990 0.179 0.000 1.428 71 C CA -0.090 58.986 59.018 0.096 0.000 1.766 71 C CB -2.060 25.697 27.740 0.028 0.000 1.817 71 C HN 0.667 nan 8.230 nan 0.000 0.543 72 H N 0.254 119.359 119.070 0.059 0.000 2.626 72 H HA -0.135 4.421 4.556 0.000 0.000 0.317 72 H C -0.193 175.183 175.328 0.080 0.000 1.140 72 H CA 1.094 57.184 56.048 0.069 0.000 1.134 72 H CB -1.739 28.067 29.762 0.074 0.000 1.486 72 H HN 0.680 nan 8.280 nan 0.000 0.417 73 I N 0.517 121.151 120.570 0.107 0.000 2.437 73 I HA 0.154 4.324 4.170 0.000 0.000 0.298 73 I C 0.296 176.466 176.117 0.088 0.000 0.984 73 I CA -1.118 60.234 61.300 0.087 0.000 1.214 73 I CB 1.409 39.433 38.000 0.040 0.000 1.365 73 I HN 0.032 nan 8.210 nan 0.000 0.469 74 L N 7.655 128.927 121.223 0.081 0.000 2.315 74 L HA 0.335 4.675 4.340 0.000 0.000 0.283 74 L C -0.500 176.423 176.870 0.089 0.000 1.089 74 L CA 0.591 55.478 54.840 0.078 0.000 0.833 74 L CB -0.342 41.747 42.059 0.049 0.000 1.170 74 L HN 0.504 nan 8.230 nan 0.000 0.442 75 K N 3.512 124.005 120.400 0.155 0.000 2.444 75 K HA 0.463 4.783 4.320 0.000 0.000 0.252 75 K C -0.749 175.969 176.600 0.196 0.000 0.993 75 K CA -1.241 55.131 56.287 0.142 0.000 0.847 75 K CB 1.271 33.814 32.500 0.072 0.000 1.340 75 K HN 0.449 nan 8.250 nan 0.000 0.446 76 N N 0.831 119.609 118.700 0.130 0.000 2.479 76 N HA -0.008 4.732 4.740 0.000 0.000 0.257 76 N C 0.779 176.426 175.510 0.227 0.000 1.232 76 N CA 0.345 53.474 53.050 0.131 0.000 0.920 76 N CB 0.658 39.191 38.487 0.075 0.000 1.105 76 N HN 0.496 nan 8.380 nan 0.000 0.444 77 T N 0.170 114.828 114.554 0.174 0.000 2.721 77 T HA -0.211 4.139 4.350 0.000 0.000 0.268 77 T C 0.983 175.825 174.700 0.236 0.000 1.038 77 T CA 1.776 63.986 62.100 0.184 0.000 1.145 77 T CB -0.280 68.629 68.868 0.069 0.000 0.858 77 T HN 0.674 nan 8.240 nan 0.000 0.459 78 D N 0.856 121.342 120.400 0.142 0.000 2.363 78 D HA 0.062 4.702 4.640 0.000 0.000 0.226 78 D C 1.827 178.165 176.300 0.063 0.000 1.020 78 D CA 0.464 54.519 54.000 0.093 0.000 0.892 78 D CB -0.853 39.974 40.800 0.046 0.000 0.900 78 D HN 0.444 nan 8.370 nan 0.000 0.531 79 G N -1.136 107.704 108.800 0.067 0.000 2.920 79 G HA2 0.170 4.130 3.960 0.000 0.000 0.208 79 G HA3 0.170 4.130 3.960 0.000 0.000 0.208 79 G C -0.203 174.460 174.900 -0.396 0.000 1.159 79 G CA -0.265 44.738 45.100 -0.161 0.000 0.784 79 G HN 0.201 nan 8.290 nan 0.000 0.535 80 F N -0.759 119.176 119.950 -0.025 0.000 2.551 80 F HA 0.414 4.941 4.527 0.000 0.000 0.316 80 F C 0.067 175.852 175.800 -0.025 0.000 1.089 80 F CA -1.257 56.726 58.000 -0.029 0.000 0.915 80 F CB 2.079 41.059 39.000 -0.032 0.000 1.186 80 F HN -0.119 nan 8.300 nan 0.000 0.456 81 E N 3.027 123.313 120.200 0.143 0.000 2.259 81 E HA 0.360 4.710 4.350 0.000 0.000 0.281 81 E C -0.523 176.119 176.600 0.070 0.000 1.027 81 E CA -0.491 55.952 56.400 0.072 0.000 0.838 81 E CB 0.852 30.572 29.700 0.033 0.000 1.066 81 E HN 0.533 nan 8.360 nan 0.000 0.401 82 I N 4.730 125.328 120.570 0.045 0.000 2.710 82 I HA -0.085 4.085 4.170 0.000 0.000 0.286 82 I C 1.439 177.567 176.117 0.018 0.000 1.181 82 I CA 0.625 61.940 61.300 0.027 0.000 1.430 82 I CB 0.273 38.283 38.000 0.016 0.000 1.367 82 I HN 0.697 nan 8.210 nan 0.000 0.577 83 N N 3.362 122.069 118.700 0.011 0.000 2.200 83 N HA 0.080 4.820 4.740 0.000 0.000 0.233 83 N C 0.150 175.660 175.510 -0.000 0.000 1.236 83 N CA 0.130 53.184 53.050 0.006 0.000 0.845 83 N CB 0.974 39.465 38.487 0.006 0.000 1.257 83 N HN 0.583 nan 8.380 nan 0.000 0.472 84 Q N -0.127 119.671 119.800 -0.004 0.000 2.737 84 Q HA 0.395 4.735 4.340 0.000 0.000 0.307 84 Q C -1.542 174.452 176.000 -0.009 0.000 0.905 84 Q CA -0.271 55.528 55.803 -0.007 0.000 0.753 84 Q CB 2.095 30.827 28.738 -0.010 0.000 1.463 84 Q HN 0.031 nan 8.270 nan 0.000 0.455 85 T N 1.232 115.781 114.554 -0.010 0.000 2.916 85 T HA 0.406 4.756 4.350 0.000 0.000 0.298 85 T C -0.886 173.806 174.700 -0.013 0.000 1.031 85 T CA -0.841 61.252 62.100 -0.012 0.000 0.993 85 T CB 1.291 70.154 68.868 -0.009 0.000 1.045 85 T HN 0.580 nan 8.240 nan 0.000 0.454 86 D N 1.416 121.807 120.400 -0.016 0.000 2.466 86 D HA 0.534 5.174 4.640 0.000 0.000 0.262 86 D C 1.452 177.744 176.300 -0.014 0.000 1.177 86 D CA -0.748 53.242 54.000 -0.015 0.000 1.035 86 D CB 0.355 41.144 40.800 -0.018 0.000 1.105 86 D HN 0.454 nan 8.370 nan 0.000 0.551 87 A N -0.412 122.400 122.820 -0.013 0.000 2.070 87 A HA -0.161 4.159 4.320 0.000 0.000 0.220 87 A C 1.645 179.222 177.584 -0.013 0.000 1.159 87 A CA 1.134 53.164 52.037 -0.011 0.000 0.656 87 A CB -0.638 18.356 19.000 -0.010 0.000 0.800 87 A HN 0.566 nan 8.150 nan 0.000 0.453 88 K N -1.382 119.009 120.400 -0.016 0.000 2.404 88 K HA 0.276 4.596 4.320 0.000 0.000 0.194 88 K C 1.043 177.632 176.600 -0.019 0.000 1.023 88 K CA 0.426 56.702 56.287 -0.018 0.000 1.094 88 K CB 0.066 32.554 32.500 -0.021 0.000 0.841 88 K HN 0.587 nan 8.250 nan 0.000 0.523 89 G N 2.176 110.965 108.800 -0.017 0.000 2.179 89 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 89 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 89 G C -0.126 174.762 174.900 -0.020 0.000 0.977 89 G CA -0.123 44.967 45.100 -0.017 0.000 0.641 89 G HN 0.285 nan 8.290 nan 0.000 0.533 90 R N 0.423 120.908 120.500 -0.024 0.000 2.490 90 R HA 0.490 4.830 4.340 0.000 0.000 0.278 90 R C 0.139 176.424 176.300 -0.026 0.000 1.069 90 R CA -0.506 55.577 56.100 -0.029 0.000 1.080 90 R CB 0.665 30.942 30.300 -0.038 0.000 1.030 90 R HN -0.023 nan 8.270 nan 0.000 0.491 91 K N 1.798 122.182 120.400 -0.025 0.000 2.249 91 K HA 0.188 4.508 4.320 0.000 0.000 0.280 91 K C -0.279 176.306 176.600 -0.026 0.000 1.033 91 K CA -0.068 56.206 56.287 -0.020 0.000 0.946 91 K CB 1.493 33.984 32.500 -0.014 0.000 1.005 91 K HN 0.527 nan 8.250 nan 0.000 0.469 92 T N 1.800 116.340 114.554 -0.023 0.000 2.797 92 T HA 0.290 4.640 4.350 0.000 0.000 0.279 92 T C 0.165 174.851 174.700 -0.023 0.000 0.991 92 T CA -0.754 61.327 62.100 -0.031 0.000 0.979 92 T CB 1.147 69.998 68.868 -0.029 0.000 0.943 92 T HN 0.586 nan 8.240 nan 0.000 0.444 93 T N 1.116 115.648 114.554 -0.036 0.000 2.934 93 T HA 0.535 4.885 4.350 0.000 0.000 0.283 93 T C 0.343 175.041 174.700 -0.002 0.000 1.005 93 T CA -1.190 60.908 62.100 -0.002 0.000 1.041 93 T CB 0.807 69.683 68.868 0.013 0.000 1.042 93 T HN 0.443 nan 8.240 nan 0.000 0.505 94 R N 2.018 122.552 120.500 0.058 0.000 2.679 94 R HA 0.138 4.478 4.340 0.000 0.000 0.268 94 R C -1.292 175.057 176.300 0.082 0.000 1.044 94 R CA -1.348 54.787 56.100 0.058 0.000 1.105 94 R CB 0.166 30.512 30.300 0.075 0.000 0.989 94 R HN 0.587 nan 8.270 nan 0.000 0.447 95 P HA -0.039 nan 4.420 nan 0.000 0.229 95 P C -0.431 176.953 177.300 0.141 0.000 1.160 95 P CA 0.881 63.980 63.100 -0.002 0.000 0.777 95 P CB 0.453 32.129 31.700 -0.040 0.000 0.814 96 S N 0.474 116.271 115.700 0.162 0.000 2.489 96 S HA 0.337 4.807 4.470 0.000 0.000 0.291 96 S C 0.854 175.518 174.600 0.107 0.000 1.151 96 S CA -0.717 57.559 58.200 0.126 0.000 1.082 96 S CB 0.582 63.790 63.200 0.014 0.000 1.019 96 S HN 0.358 nan 8.310 nan 0.000 0.492 97 C N 3.160 122.362 119.300 -0.163 0.000 2.705 97 C HA 0.342 4.802 4.460 0.000 0.000 0.382 97 C C 1.980 176.772 174.990 -0.331 0.000 1.322 97 C CA -0.618 57.991 59.018 -0.683 0.000 2.290 97 C CB -0.489 26.733 27.740 -0.862 0.000 2.650 97 C HN 1.031 nan 8.230 nan 0.000 0.695 98 R N 0.415 120.714 120.500 -0.334 0.000 2.105 98 R HA -0.105 4.235 4.340 0.000 0.000 0.239 98 R C 2.196 178.408 176.300 -0.147 0.000 1.135 98 R CA 1.891 57.883 56.100 -0.180 0.000 0.967 98 R CB -0.210 30.000 30.300 -0.151 0.000 0.861 98 R HN 0.762 nan 8.270 nan 0.000 0.442 99 E N 0.313 120.412 120.200 -0.168 0.000 2.051 99 E HA -0.162 4.188 4.350 0.000 0.000 0.192 99 E C 2.120 178.659 176.600 -0.101 0.000 0.991 99 E CA 1.119 57.447 56.400 -0.120 0.000 0.799 99 E CB -0.384 29.246 29.700 -0.116 0.000 0.748 99 E HN 0.348 nan 8.360 nan 0.000 0.449 100 C N 0.992 120.226 119.300 -0.110 0.000 2.432 100 C HA 0.010 4.470 4.460 0.000 0.000 0.280 100 C C 2.431 177.375 174.990 -0.078 0.000 1.353 100 C CA -0.015 58.955 59.018 -0.080 0.000 1.766 100 C CB -0.675 27.024 27.740 -0.068 0.000 1.924 100 C HN 0.311 nan 8.230 nan 0.000 0.509 101 R N 1.512 121.961 120.500 -0.084 0.000 2.152 101 R HA -0.070 4.270 4.340 0.000 0.000 0.232 101 R C 2.019 178.269 176.300 -0.082 0.000 1.117 101 R CA 0.909 56.963 56.100 -0.077 0.000 0.981 101 R CB -0.474 29.787 30.300 -0.065 0.000 0.870 101 R HN 0.634 nan 8.270 nan 0.000 0.451 102 K N 0.474 120.827 120.400 -0.078 0.000 2.044 102 K HA -0.200 4.120 4.320 0.000 0.000 0.210 102 K C 1.882 178.430 176.600 -0.085 0.000 1.049 102 K CA 1.866 58.110 56.287 -0.072 0.000 0.927 102 K CB -0.232 32.230 32.500 -0.063 0.000 0.713 102 K HN 0.101 nan 8.250 nan 0.000 0.443 103 N N 1.028 119.677 118.700 -0.086 0.000 2.142 103 N HA -0.104 4.636 4.740 0.000 0.000 0.186 103 N C 1.633 177.045 175.510 -0.163 0.000 1.023 103 N CA 1.038 54.030 53.050 -0.096 0.000 0.852 103 N CB -0.014 38.434 38.487 -0.064 0.000 0.998 103 N HN 0.097 nan 8.380 nan 0.000 0.424 104 I N 0.289 120.763 120.570 -0.159 0.000 2.226 104 I HA -0.218 3.952 4.170 0.000 0.000 0.245 104 I C 1.338 177.249 176.117 -0.344 0.000 1.100 104 I CA 1.092 62.261 61.300 -0.219 0.000 1.374 104 I CB -0.274 37.647 38.000 -0.132 0.000 1.057 104 I HN 0.176 nan 8.210 nan 0.000 0.413 105 D N 0.647 120.917 120.400 -0.217 0.000 2.183 105 D HA 0.002 4.642 4.640 0.000 0.000 0.203 105 D C 1.576 177.767 176.300 -0.181 0.000 0.969 105 D CA 1.180 55.084 54.000 -0.160 0.000 0.842 105 D CB -0.440 40.320 40.800 -0.067 0.000 0.957 105 D HN 0.413 nan 8.370 nan 0.000 0.484 106 G N 0.402 109.085 108.800 -0.196 0.000 2.614 106 G HA2 -0.346 3.614 3.960 0.000 0.000 0.303 106 G HA3 -0.346 3.614 3.960 0.000 0.000 0.303 106 G C 0.089 174.995 174.900 0.011 0.000 1.270 106 G CA 0.357 45.400 45.100 -0.095 0.000 0.988 106 G HN 0.250 nan 8.290 nan 0.000 0.551 107 V N 1.619 121.580 119.914 0.078 0.000 2.461 107 V HA 0.433 4.553 4.120 0.000 0.000 0.275 107 V C 0.851 177.041 176.094 0.159 0.000 1.047 107 V CA -0.072 62.271 62.300 0.070 0.000 0.955 107 V CB 1.245 33.077 31.823 0.015 0.000 0.988 107 V HN 0.681 nan 8.190 nan 0.000 0.471 108 K N 2.819 123.249 120.400 0.050 0.000 2.219 108 K HA 0.319 4.639 4.320 0.000 0.000 0.258 108 K C -0.237 176.233 176.600 -0.217 0.000 1.008 108 K CA -0.553 55.694 56.287 -0.065 0.000 0.928 108 K CB 0.530 32.980 32.500 -0.084 0.000 0.983 108 K HN 0.513 nan 8.250 nan 0.000 0.484 109 L N 2.639 123.495 121.223 -0.611 0.000 2.584 109 L HA -0.004 4.336 4.340 0.000 0.000 0.272 109 L C -0.094 176.672 176.870 -0.174 0.000 1.195 109 L CA 0.689 55.263 54.840 -0.443 0.000 0.920 109 L CB -0.028 41.706 42.059 -0.541 0.000 1.173 109 L HN 0.714 nan 8.230 nan 0.000 0.489 110 S N 2.564 118.244 115.700 -0.032 0.000 2.579 110 S HA 0.111 4.581 4.470 0.000 0.000 0.275 110 S C 1.385 175.970 174.600 -0.026 0.000 1.345 110 S CA -0.054 58.152 58.200 0.009 0.000 1.031 110 S CB 0.739 64.004 63.200 0.109 0.000 0.892 110 S HN 0.885 nan 8.310 nan 0.000 0.529 111 S N 1.422 117.109 115.700 -0.023 0.000 2.383 111 S HA -0.186 4.284 4.470 0.000 0.000 0.229 111 S C 1.977 176.564 174.600 -0.021 0.000 1.030 111 S CA 1.499 59.679 58.200 -0.033 0.000 1.002 111 S CB -1.879 61.308 63.200 -0.021 0.000 0.829 111 S HN 1.094 nan 8.310 nan 0.000 0.467 112 T N -0.343 114.209 114.554 -0.003 0.000 2.904 112 T HA 0.058 4.408 4.350 0.000 0.000 0.267 112 T C 1.698 176.397 174.700 -0.002 0.000 1.059 112 T CA 0.949 63.048 62.100 -0.002 0.000 1.137 112 T CB -0.371 68.494 68.868 -0.005 0.000 0.879 112 T HN 0.289 nan 8.240 nan 0.000 0.467 113 E N 1.365 121.570 120.200 0.008 0.000 2.107 113 E HA -0.030 4.320 4.350 0.000 0.000 0.191 113 E C 2.132 178.729 176.600 -0.006 0.000 0.982 113 E CA 0.835 57.246 56.400 0.018 0.000 0.809 113 E CB -0.179 29.570 29.700 0.083 0.000 0.756 113 E HN 0.651 nan 8.360 nan 0.000 0.459 114 K N 1.524 121.887 120.400 -0.062 0.000 2.001 114 K HA -0.141 4.179 4.320 0.000 0.000 0.208 114 K C 2.042 178.625 176.600 -0.028 0.000 1.048 114 K CA 1.321 57.521 56.287 -0.144 0.000 0.932 114 K CB 0.086 32.451 32.500 -0.225 0.000 0.715 114 K HN -0.113 nan 8.250 nan 0.000 0.437 115 K N 0.726 121.125 120.400 -0.001 0.000 2.063 115 K HA -0.200 4.120 4.320 0.000 0.000 0.208 115 K C 2.192 178.840 176.600 0.081 0.000 1.048 115 K CA 1.728 58.041 56.287 0.044 0.000 0.928 115 K CB -0.080 32.434 32.500 0.023 0.000 0.713 115 K HN 0.124 nan 8.250 nan 0.000 0.442 116 K N 0.817 121.256 120.400 0.065 0.000 2.057 116 K HA -0.112 4.208 4.320 0.000 0.000 0.207 116 K C 2.062 178.755 176.600 0.156 0.000 1.049 116 K CA 1.455 57.792 56.287 0.082 0.000 0.931 116 K CB 0.034 32.560 32.500 0.045 0.000 0.714 116 K HN 0.070 nan 8.250 nan 0.000 0.440 117 M N 0.669 120.388 119.600 0.198 0.000 2.229 117 M HA -0.140 4.340 4.480 0.000 0.000 0.264 117 M C 1.287 177.947 176.300 0.599 0.000 1.063 117 M CA 1.238 56.760 55.300 0.369 0.000 1.114 117 M CB -0.130 32.637 32.600 0.279 0.000 1.387 117 M HN 0.094 nan 8.290 nan 0.000 0.420 118 D N 0.716 121.399 120.400 0.471 0.000 2.218 118 D HA -0.170 4.470 4.640 0.000 0.000 0.204 118 D C 1.851 178.287 176.300 0.227 0.000 0.976 118 D CA 1.201 55.459 54.000 0.431 0.000 0.853 118 D CB -0.216 40.765 40.800 0.303 0.000 0.939 118 D HN 0.587 nan 8.370 nan 0.000 0.481 119 E N 0.936 121.243 120.200 0.178 0.000 2.274 119 E HA -0.119 4.231 4.350 0.000 0.000 0.194 119 E C 1.693 178.342 176.600 0.081 0.000 0.996 119 E CA 0.597 57.058 56.400 0.101 0.000 0.840 119 E CB -0.267 29.481 29.700 0.081 0.000 0.772 119 E HN 0.431 nan 8.360 nan 0.000 0.491 120 I N -1.894 118.756 120.570 0.132 0.000 3.877 120 I HA 0.476 4.646 4.170 0.000 0.000 0.332 120 I C 0.444 176.518 176.117 -0.072 0.000 1.525 120 I CA -0.852 60.495 61.300 0.079 0.000 1.146 120 I CB 0.668 38.754 38.000 0.143 0.000 1.137 120 I HN -0.066 nan 8.210 nan 0.000 0.424 121 A N 2.560 125.264 122.820 -0.193 0.000 2.488 121 A HA 0.433 4.753 4.320 0.000 0.000 0.249 121 A C -2.220 174.949 177.584 -0.691 0.000 1.083 121 A CA -0.864 50.662 52.037 -0.852 0.000 0.768 121 A CB -0.674 17.930 19.000 -0.660 0.000 1.017 121 A HN 0.235 nan 8.150 nan 0.000 0.496 122 P HA 0.188 nan 4.420 nan 0.000 0.263 122 P C -2.355 174.704 177.300 -0.401 0.000 1.195 122 P CA -0.362 62.456 63.100 -0.469 0.000 0.762 122 P CB -0.106 31.292 31.700 -0.503 0.000 0.799 123 P HA 0.061 nan 4.420 nan 0.000 0.269 123 P C -0.267 176.936 177.300 -0.161 0.000 1.209 123 P CA -0.228 62.767 63.100 -0.175 0.000 0.776 123 P CB 0.398 32.036 31.700 -0.104 0.000 0.876 124 K N 2.214 122.531 120.400 -0.139 0.000 2.524 124 K HA 0.239 4.559 4.320 0.000 0.000 0.279 124 K C 1.194 177.752 176.600 -0.069 0.000 0.993 124 K CA 1.201 57.426 56.287 -0.103 0.000 1.030 124 K CB -0.933 31.522 32.500 -0.075 0.000 0.891 124 K HN 0.711 nan 8.250 nan 0.000 0.488 125 G N 2.364 111.132 108.800 -0.054 0.000 2.162 125 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 125 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 125 G C 0.004 174.891 174.900 -0.022 0.000 0.976 125 G CA 0.608 45.690 45.100 -0.030 0.000 0.655 125 G HN 1.073 nan 8.290 nan 0.000 0.533 126 S N -1.084 114.599 115.700 -0.029 0.000 2.652 126 S HA 0.707 5.177 4.470 0.000 0.000 0.270 126 S C 0.243 174.863 174.600 0.035 0.000 1.243 126 S CA -0.372 57.825 58.200 -0.004 0.000 0.999 126 S CB 2.475 65.667 63.200 -0.013 0.000 0.973 126 S HN 0.928 nan 8.310 nan 0.000 0.544 127 V N 2.780 122.723 119.914 0.048 0.000 2.432 127 V HA 0.409 4.529 4.120 0.000 0.000 0.271 127 V C -0.474 175.698 176.094 0.131 0.000 1.046 127 V CA -0.308 62.036 62.300 0.073 0.000 0.945 127 V CB -0.275 31.571 31.823 0.038 0.000 0.992 127 V HN 0.776 nan 8.190 nan 0.000 0.471 128 F N 3.916 123.854 119.950 -0.021 0.000 2.522 128 F HA 0.691 5.218 4.527 0.000 0.000 0.324 128 F C 0.183 175.984 175.800 0.001 0.000 1.077 128 F CA -0.241 57.749 58.000 -0.017 0.000 0.944 128 F CB 2.219 41.206 39.000 -0.022 0.000 1.175 128 F HN 0.402 nan 8.300 nan 0.000 0.468 129 T N 4.743 118.839 114.554 -0.764 0.000 2.815 129 T HA 0.201 4.551 4.350 0.000 0.000 0.289 129 T C -0.911 173.215 174.700 -0.956 0.000 1.000 129 T CA -0.402 61.348 62.100 -0.584 0.000 0.958 129 T CB 0.603 69.285 68.868 -0.308 0.000 0.944 129 T HN 0.830 nan 8.240 nan 0.000 0.442 130 C N 7.195 126.193 119.300 -0.502 0.000 2.634 130 C HA 0.219 4.679 4.460 0.000 0.000 0.418 130 C C -0.515 174.395 174.990 -0.134 0.000 1.373 130 C CA -1.596 57.312 59.018 -0.182 0.000 1.756 130 C CB 0.102 27.937 27.740 0.159 0.000 2.589 130 C HN 0.665 nan 8.230 nan 0.000 0.602 131 P HA -0.050 nan 4.420 nan 0.000 0.226 131 P C 1.165 178.477 177.300 0.020 0.000 1.153 131 P CA 1.481 64.570 63.100 -0.018 0.000 0.777 131 P CB 0.151 31.873 31.700 0.037 0.000 0.794 132 I N 0.131 120.731 120.570 0.051 0.000 2.834 132 I HA -0.085 4.085 4.170 0.000 0.000 0.239 132 I C 2.659 178.803 176.117 0.045 0.000 1.073 132 I CA 1.031 62.364 61.300 0.055 0.000 1.459 132 I CB -0.778 37.269 38.000 0.078 0.000 1.288 132 I HN 0.002 nan 8.210 nan 0.000 0.455 133 C N 0.020 119.353 119.300 0.056 0.000 2.539 133 C HA 0.186 4.646 4.460 0.000 0.000 0.268 133 C C 1.213 176.219 174.990 0.027 0.000 1.395 133 C CA -0.315 58.732 59.018 0.049 0.000 1.757 133 C CB -1.147 26.633 27.740 0.066 0.000 1.851 133 C HN 0.677 nan 8.230 nan 0.000 0.545 134 E N -0.405 119.798 120.200 0.005 0.000 3.496 134 E HA -0.198 4.152 4.350 0.000 0.000 0.300 134 E C -0.403 176.184 176.600 -0.020 0.000 0.877 134 E CA 0.781 57.166 56.400 -0.024 0.000 1.050 134 E CB -1.311 28.380 29.700 -0.014 0.000 1.532 134 E HN 0.774 nan 8.360 nan 0.000 0.447 135 K N 1.421 121.825 120.400 0.006 0.000 2.276 135 K HA 0.310 4.630 4.320 0.000 0.000 0.283 135 K C 0.328 176.937 176.600 0.015 0.000 1.044 135 K CA -0.231 56.068 56.287 0.021 0.000 0.944 135 K CB 0.845 33.375 32.500 0.049 0.000 1.012 135 K HN 0.053 nan 8.250 nan 0.000 0.472 136 R N 1.177 121.684 120.500 0.011 0.000 2.490 136 R HA 0.179 4.519 4.340 0.000 0.000 0.278 136 R C 0.024 176.364 176.300 0.067 0.000 1.069 136 R CA -0.093 56.018 56.100 0.018 0.000 1.080 136 R CB 0.993 31.296 30.300 0.005 0.000 1.030 136 R HN 0.814 nan 8.270 nan 0.000 0.491 137 S N 1.312 117.079 115.700 0.111 0.000 2.625 137 S HA 0.492 4.962 4.470 0.000 0.000 0.271 137 S C -0.608 174.059 174.600 0.112 0.000 1.161 137 S CA -1.007 57.264 58.200 0.117 0.000 0.820 137 S CB 1.081 64.373 63.200 0.153 0.000 1.137 137 S HN 0.427 nan 8.310 nan 0.000 0.470 138 I N 2.038 122.650 120.570 0.069 0.000 2.312 138 I HA 0.305 4.475 4.170 0.000 0.000 0.290 138 I C -0.378 175.751 176.117 0.020 0.000 1.008 138 I CA -1.090 60.236 61.300 0.043 0.000 1.226 138 I CB 1.579 39.593 38.000 0.023 0.000 1.371 138 I HN 0.470 nan 8.210 nan 0.000 0.468 139 V N 6.704 126.614 119.914 -0.006 0.000 2.509 139 V HA 0.071 4.191 4.120 0.000 0.000 0.297 139 V C 1.409 177.465 176.094 -0.063 0.000 1.014 139 V CA 1.259 63.511 62.300 -0.079 0.000 1.127 139 V CB -0.024 31.701 31.823 -0.164 0.000 0.925 139 V HN 1.182 nan 8.190 nan 0.000 0.480 140 G N 3.447 112.214 108.800 -0.054 0.000 2.184 140 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 140 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 140 G C 0.395 175.286 174.900 -0.014 0.000 0.975 140 G CA 0.411 45.492 45.100 -0.033 0.000 0.642 140 G HN 0.706 nan 8.290 nan 0.000 0.536 141 V N -0.193 119.717 119.914 -0.007 0.000 3.029 141 V HA 0.185 4.305 4.120 0.000 0.000 0.230 141 V C 2.365 178.466 176.094 0.011 0.000 1.254 141 V CA 2.420 64.721 62.300 0.002 0.000 1.276 141 V CB 0.385 32.209 31.823 0.002 0.000 1.080 141 V HN 0.762 nan 8.190 nan 0.000 0.495 142 T N -2.184 112.381 114.554 0.019 0.000 3.054 142 T HA 0.685 5.035 4.350 0.000 0.000 0.255 142 T C 0.212 174.935 174.700 0.039 0.000 1.035 142 T CA 0.565 62.682 62.100 0.029 0.000 0.941 142 T CB 0.601 69.489 68.868 0.033 0.000 1.026 142 T HN 0.630 nan 8.240 nan 0.000 0.533 143 A N 1.027 123.869 122.820 0.036 0.000 2.566 143 A HA 0.667 4.987 4.320 0.000 0.000 0.297 143 A C -1.589 176.003 177.584 0.012 0.000 1.059 143 A CA -0.989 51.072 52.037 0.041 0.000 0.691 143 A CB 1.023 20.072 19.000 0.082 0.000 1.282 143 A HN 0.145 nan 8.150 nan 0.000 0.401 144 N N 1.097 119.805 118.700 0.013 0.000 2.456 144 N HA 0.618 5.358 4.740 0.000 0.000 0.288 144 N C -0.619 174.890 175.510 -0.001 0.000 1.059 144 N CA -0.182 52.867 53.050 -0.000 0.000 0.946 144 N CB 1.243 39.740 38.487 0.016 0.000 1.150 144 N HN 0.606 nan 8.380 nan 0.000 0.479 145 L N 0.900 122.107 121.223 -0.025 0.000 2.352 145 L HA 0.696 5.036 4.340 0.000 0.000 0.269 145 L C 0.228 177.179 176.870 0.135 0.000 1.034 145 L CA -1.187 53.662 54.840 0.015 0.000 0.806 145 L CB 1.430 43.415 42.059 -0.123 0.000 1.244 145 L HN 0.230 nan 8.230 nan 0.000 0.447 146 V N -2.293 117.692 119.914 0.119 0.000 3.007 146 V HA 0.393 4.513 4.120 0.000 0.000 0.311 146 V C -0.758 175.087 176.094 -0.415 0.000 1.120 146 V CA -0.958 61.319 62.300 -0.039 0.000 0.980 146 V CB 1.612 33.437 31.823 0.003 0.000 1.033 146 V HN 0.679 nan 8.190 nan 0.000 0.429 147 H N 1.937 120.620 119.070 -0.645 0.000 3.291 147 H HA 0.392 4.948 4.556 0.000 0.000 0.256 147 H C -0.197 174.941 175.328 -0.317 0.000 1.315 147 H CA 0.570 56.137 56.048 -0.801 0.000 1.521 147 H CB -0.018 29.391 29.762 -0.590 0.000 1.621 147 H HN 0.909 nan 8.280 nan 0.000 0.498 148 D N 2.639 122.956 120.400 -0.139 0.000 2.345 148 D HA 0.034 4.674 4.640 0.000 0.000 0.247 148 D C -0.142 176.203 176.300 0.076 0.000 1.108 148 D CA -0.299 53.703 54.000 0.003 0.000 0.894 148 D CB 0.567 41.365 40.800 -0.003 0.000 1.203 148 D HN 0.692 nan 8.370 nan 0.000 0.430 149 H N 1.468 120.522 119.070 -0.027 0.000 2.980 149 H HA 0.318 4.874 4.556 0.000 0.000 0.367 149 H C -1.155 174.155 175.328 -0.029 0.000 1.206 149 H CA -1.031 55.011 56.048 -0.010 0.000 1.126 149 H CB 0.868 30.628 29.762 -0.004 0.000 1.838 149 H HN 0.353 nan 8.280 nan 0.000 0.552 150 N N 1.372 119.996 118.700 -0.126 0.000 2.411 150 N HA -0.059 4.681 4.740 0.000 0.000 0.259 150 N C 0.167 175.512 175.510 -0.275 0.000 1.103 150 N CA -0.009 52.880 53.050 -0.268 0.000 0.954 150 N CB 0.302 38.706 38.487 -0.140 0.000 1.085 150 N HN 0.788 nan 8.380 nan 0.000 0.485 151 H N 1.643 120.530 119.070 -0.306 0.000 2.533 151 H HA 0.255 4.811 4.556 0.000 0.000 0.271 151 H C -0.010 175.254 175.328 -0.106 0.000 1.000 151 H CA -0.006 55.935 56.048 -0.177 0.000 1.149 151 H CB 0.314 29.969 29.762 -0.180 0.000 1.375 151 H HN 0.444 nan 8.280 nan 0.000 0.582 152 D N 0.149 120.516 120.400 -0.055 0.000 2.262 152 D HA -0.067 4.573 4.640 0.000 0.000 0.212 152 D C 1.783 177.962 176.300 -0.202 0.000 0.964 152 D CA 1.912 55.870 54.000 -0.070 0.000 0.875 152 D CB 0.137 40.873 40.800 -0.107 0.000 0.996 152 D HN 0.627 nan 8.370 nan 0.000 0.497 153 T N -3.704 110.641 114.554 -0.349 0.000 2.990 153 T HA 0.340 4.690 4.350 0.000 0.000 0.249 153 T C 1.722 175.995 174.700 -0.711 0.000 1.039 153 T CA 0.817 62.469 62.100 -0.747 0.000 1.036 153 T CB 0.915 69.024 68.868 -1.266 0.000 0.994 153 T HN 0.148 nan 8.240 nan 0.000 0.489 154 G N 0.749 109.391 108.800 -0.264 0.000 2.159 154 G HA2 -0.177 3.783 3.960 0.000 0.000 0.256 154 G HA3 -0.177 3.783 3.960 0.000 0.000 0.256 154 G C -0.141 174.847 174.900 0.147 0.000 0.977 154 G CA 0.015 45.111 45.100 -0.008 0.000 0.652 154 G HN 0.490 nan 8.290 nan 0.000 0.531 155 W N 0.571 121.928 121.300 0.095 0.000 2.436 155 W HA 0.708 5.368 4.660 0.000 0.000 0.347 155 W C 0.931 177.495 176.519 0.076 0.000 1.136 155 W CA -1.237 56.142 57.345 0.056 0.000 1.286 155 W CB 0.276 29.756 29.460 0.033 0.000 1.253 155 W HN 0.428 nan 8.180 nan 0.000 0.617 156 G N 1.721 110.695 108.800 0.290 0.000 2.491 156 G HA2 0.322 4.282 3.960 0.000 0.000 0.242 156 G HA3 0.322 4.282 3.960 0.000 0.000 0.242 156 G C 0.526 175.514 174.900 0.146 0.000 1.266 156 G CA -0.380 44.821 45.100 0.168 0.000 0.844 156 G HN 0.412 nan 8.290 nan 0.000 0.571 157 R N 0.559 121.114 120.500 0.092 0.000 1.752 157 R HA 0.346 4.686 4.340 0.000 0.000 0.123 157 R C 0.042 176.377 176.300 0.059 0.000 1.996 157 R CA -0.321 55.821 56.100 0.071 0.000 1.800 157 R CB 0.281 30.608 30.300 0.045 0.000 1.356 157 R HN 0.630 nan 8.270 nan 0.000 0.507 158 E N -0.453 119.777 120.200 0.051 0.000 2.378 158 E HA 0.189 4.539 4.350 0.000 0.000 0.265 158 E C -1.413 175.212 176.600 0.042 0.000 0.932 158 E CA -0.723 55.734 56.400 0.095 0.000 0.795 158 E CB 1.336 31.131 29.700 0.159 0.000 1.296 158 E HN 0.171 nan 8.360 nan 0.000 0.438 159 W N 2.909 124.270 121.300 0.101 0.000 2.368 159 W HA 0.247 4.907 4.660 0.000 0.000 0.316 159 W C 0.211 176.831 176.519 0.169 0.000 1.375 159 W CA 0.020 57.395 57.345 0.049 0.000 1.261 159 W CB 0.027 29.470 29.460 -0.027 0.000 1.298 159 W HN 0.300 nan 8.180 nan 0.000 0.539 160 I N 1.847 122.592 120.570 0.292 0.000 3.174 160 I HA 0.633 4.803 4.170 0.000 0.000 0.313 160 I C 0.065 176.309 176.117 0.211 0.000 1.155 160 I CA -1.522 59.960 61.300 0.304 0.000 0.977 160 I CB 1.249 39.365 38.000 0.193 0.000 1.248 160 I HN 0.353 nan 8.210 nan 0.000 0.453 161 C N 0.933 120.376 119.300 0.239 0.000 2.656 161 C HA 0.298 4.758 4.460 0.000 0.000 0.391 161 C C 1.551 176.602 174.990 0.101 0.000 1.300 161 C CA 0.302 59.411 59.018 0.152 0.000 2.302 161 C CB 0.615 28.462 27.740 0.178 0.000 2.655 161 C HN 1.051 nan 8.230 nan 0.000 0.656 162 D N 0.897 121.339 120.400 0.071 0.000 2.144 162 D HA -0.152 4.488 4.640 0.000 0.000 0.199 162 D C 2.224 178.555 176.300 0.050 0.000 0.984 162 D CA 1.889 55.921 54.000 0.053 0.000 0.834 162 D CB 0.104 40.929 40.800 0.042 0.000 0.955 162 D HN 0.742 nan 8.370 nan 0.000 0.465 163 S N -1.286 114.449 115.700 0.057 0.000 2.353 163 S HA -0.209 4.261 4.470 0.000 0.000 0.222 163 S C 2.196 176.832 174.600 0.060 0.000 1.035 163 S CA 1.520 59.752 58.200 0.053 0.000 1.025 163 S CB -0.800 62.436 63.200 0.060 0.000 0.902 163 S HN 0.555 nan 8.310 nan 0.000 0.440 164 C N 1.315 120.663 119.300 0.079 0.000 2.432 164 C HA 0.012 4.472 4.460 0.000 0.000 0.277 164 C C 2.662 177.695 174.990 0.072 0.000 1.249 164 C CA 1.152 60.222 59.018 0.086 0.000 1.725 164 C CB -1.961 25.841 27.740 0.103 0.000 2.028 164 C HN 0.799 nan 8.230 nan 0.000 0.477 165 N N 1.037 119.775 118.700 0.064 0.000 2.061 165 N HA -0.161 4.579 4.740 0.000 0.000 0.193 165 N C 1.704 177.230 175.510 0.027 0.000 1.030 165 N CA 2.720 55.797 53.050 0.046 0.000 0.856 165 N CB -0.310 38.203 38.487 0.043 0.000 1.023 165 N HN 0.644 nan 8.380 nan 0.000 0.424 166 T N -3.881 110.684 114.554 0.018 0.000 3.035 166 T HA 0.119 4.469 4.350 0.000 0.000 0.268 166 T C 1.927 176.600 174.700 -0.046 0.000 1.109 166 T CA 0.829 62.922 62.100 -0.012 0.000 1.119 166 T CB -0.614 68.248 68.868 -0.011 0.000 0.900 166 T HN 0.214 nan 8.240 nan 0.000 0.503 167 G N 1.840 110.633 108.800 -0.011 0.000 2.394 167 G HA2 0.034 3.994 3.960 0.000 0.000 0.215 167 G HA3 0.034 3.994 3.960 0.000 0.000 0.215 167 G C 1.463 176.366 174.900 0.005 0.000 1.165 167 G CA 0.422 45.514 45.100 -0.013 0.000 0.784 167 G HN 0.499 nan 8.290 nan 0.000 0.535 168 L N 0.925 122.189 121.223 0.069 0.000 2.013 168 L HA -0.075 4.265 4.340 0.000 0.000 0.212 168 L C 3.151 180.048 176.870 0.044 0.000 1.073 168 L CA 1.279 56.180 54.840 0.102 0.000 0.753 168 L CB -0.846 41.254 42.059 0.069 0.000 0.890 168 L HN 0.330 nan 8.230 nan 0.000 0.432 169 G N -0.254 108.535 108.800 -0.019 0.000 2.422 169 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 169 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 169 G C 1.714 176.524 174.900 -0.150 0.000 1.146 169 G CA 0.439 45.512 45.100 -0.045 0.000 0.769 169 G HN 0.302 nan 8.290 nan 0.000 0.547 170 R N -0.709 119.603 120.500 -0.313 0.000 2.159 170 R HA -0.031 4.309 4.340 0.000 0.000 0.237 170 R C 1.008 176.897 176.300 -0.686 0.000 1.131 170 R CA 0.920 56.677 56.100 -0.572 0.000 0.982 170 R CB -0.239 29.563 30.300 -0.831 0.000 0.868 170 R HN 0.427 nan 8.270 nan 0.000 0.453 171 F N 0.460 120.395 119.950 -0.025 0.000 2.684 171 F HA 0.282 4.809 4.527 0.000 0.000 0.298 171 F C 0.190 176.025 175.800 0.059 0.000 1.120 171 F CA -0.688 57.310 58.000 -0.003 0.000 1.332 171 F CB 0.037 39.087 39.000 0.083 0.000 0.986 171 F HN -0.170 nan 8.300 nan 0.000 0.524 172 K N -0.433 120.018 120.400 0.086 0.000 3.209 172 K HA -0.288 4.032 4.320 0.000 0.000 0.289 172 K C -0.622 176.104 176.600 0.210 0.000 1.191 172 K CA 0.867 57.233 56.287 0.131 0.000 0.851 172 K CB -1.704 30.869 32.500 0.122 0.000 1.242 172 K HN 0.272 nan 8.250 nan 0.000 0.480 173 D N -0.322 120.178 120.400 0.165 0.000 2.882 173 D HA -0.188 4.452 4.640 0.000 0.000 0.229 173 D C -0.477 175.876 176.300 0.089 0.000 1.167 173 D CA 1.365 55.414 54.000 0.082 0.000 0.759 173 D CB -0.823 39.933 40.800 -0.074 0.000 1.088 173 D HN 0.473 nan 8.370 nan 0.000 0.425 174 N N -0.418 118.401 118.700 0.198 0.000 2.443 174 N HA 0.284 5.024 4.740 0.000 0.000 0.269 174 N C -1.970 173.614 175.510 0.125 0.000 0.985 174 N CA -2.069 51.087 53.050 0.176 0.000 0.921 174 N CB 1.829 40.503 38.487 0.312 0.000 1.195 174 N HN -0.263 nan 8.380 nan 0.000 0.492 175 P HA -0.170 nan 4.420 nan 0.000 0.218 175 P C 1.220 178.483 177.300 -0.063 0.000 1.146 175 P CA 1.133 64.231 63.100 -0.003 0.000 0.813 175 P CB 0.425 32.114 31.700 -0.018 0.000 0.778 176 K N -0.553 119.757 120.400 -0.149 0.000 2.044 176 K HA -0.200 4.120 4.320 0.000 0.000 0.210 176 K C 1.612 177.991 176.600 -0.368 0.000 1.049 176 K CA 1.733 57.824 56.287 -0.326 0.000 0.927 176 K CB -0.566 31.599 32.500 -0.558 0.000 0.713 176 K HN 0.039 nan 8.250 nan 0.000 0.443 177 F N 1.068 121.023 119.950 0.008 0.000 2.293 177 F HA 0.022 4.549 4.527 0.000 0.000 0.297 177 F C 2.021 177.732 175.800 -0.148 0.000 1.089 177 F CA 0.581 58.575 58.000 -0.009 0.000 1.377 177 F CB -0.274 38.791 39.000 0.109 0.000 1.051 177 F HN -0.048 nan 8.300 nan 0.000 0.511 178 L N -0.345 120.872 121.223 -0.010 0.000 2.083 178 L HA -0.159 4.181 4.340 0.000 0.000 0.209 178 L C 2.442 179.243 176.870 -0.115 0.000 1.083 178 L CA 1.113 55.862 54.840 -0.152 0.000 0.752 178 L CB -0.577 41.445 42.059 -0.061 0.000 0.899 178 L HN 0.065 nan 8.230 nan 0.000 0.433 179 E N 0.531 120.687 120.200 -0.074 0.000 2.110 179 E HA -0.197 4.153 4.350 0.000 0.000 0.193 179 E C 2.138 178.714 176.600 -0.040 0.000 0.988 179 E CA 1.035 57.400 56.400 -0.057 0.000 0.804 179 E CB -0.071 29.591 29.700 -0.063 0.000 0.745 179 E HN 0.486 nan 8.360 nan 0.000 0.458 180 K N 0.540 120.918 120.400 -0.036 0.000 2.057 180 K HA -0.088 4.232 4.320 0.000 0.000 0.207 180 K C 2.279 178.892 176.600 0.022 0.000 1.049 180 K CA 1.026 57.321 56.287 0.013 0.000 0.931 180 K CB -0.141 32.398 32.500 0.064 0.000 0.714 180 K HN -0.033 nan 8.250 nan 0.000 0.440 181 V N 1.960 121.827 119.914 -0.079 0.000 2.287 181 V HA -0.264 3.856 4.120 0.000 0.000 0.248 181 V C 2.229 178.349 176.094 0.044 0.000 1.053 181 V CA 1.670 63.916 62.300 -0.091 0.000 1.027 181 V CB -0.416 31.196 31.823 -0.352 0.000 0.646 181 V HN 0.269 nan 8.190 nan 0.000 0.447 182 I N -0.235 120.333 120.570 -0.004 0.000 2.163 182 I HA -0.205 3.965 4.170 0.000 0.000 0.243 182 I C 2.646 178.791 176.117 0.047 0.000 1.085 182 I CA 1.434 62.745 61.300 0.018 0.000 1.347 182 I CB -0.394 37.601 38.000 -0.008 0.000 1.044 182 I HN 0.312 nan 8.210 nan 0.000 0.408 183 E N -0.059 120.171 120.200 0.050 0.000 2.152 183 E HA -0.232 4.118 4.350 0.000 0.000 0.192 183 E C 1.933 178.582 176.600 0.082 0.000 0.983 183 E CA 1.118 57.544 56.400 0.043 0.000 0.818 183 E CB -0.491 29.227 29.700 0.030 0.000 0.758 183 E HN 0.560 nan 8.360 nan 0.000 0.467 184 Y N 1.449 121.762 120.300 0.022 0.000 2.145 184 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 184 Y C 2.157 178.142 175.900 0.142 0.000 1.145 184 Y CA 1.477 59.631 58.100 0.090 0.000 1.148 184 Y CB -0.286 38.237 38.460 0.105 0.000 0.981 184 Y HN -0.072 nan 8.280 nan 0.000 0.507 185 L N 0.027 121.358 121.223 0.179 0.000 2.027 185 L HA -0.213 4.127 4.340 0.000 0.000 0.206 185 L C 2.499 179.378 176.870 0.015 0.000 1.074 185 L CA 1.587 56.481 54.840 0.091 0.000 0.745 185 L CB -0.564 41.568 42.059 0.122 0.000 0.898 185 L HN 0.116 nan 8.230 nan 0.000 0.433 186 K N 0.379 120.780 120.400 0.001 0.000 2.063 186 K HA -0.264 4.056 4.320 0.000 0.000 0.208 186 K C 2.140 178.680 176.600 -0.099 0.000 1.048 186 K CA 1.549 57.816 56.287 -0.034 0.000 0.928 186 K CB -0.173 32.311 32.500 -0.026 0.000 0.713 186 K HN 0.168 nan 8.250 nan 0.000 0.442 187 K N 0.171 120.464 120.400 -0.180 0.000 2.160 187 K HA -0.186 4.134 4.320 0.000 0.000 0.206 187 K C 0.825 177.101 176.600 -0.540 0.000 1.047 187 K CA 1.529 57.586 56.287 -0.384 0.000 0.930 187 K CB 0.017 32.206 32.500 -0.520 0.000 0.720 187 K HN 0.160 nan 8.250 nan 0.000 0.450 188 Y N 0.822 121.027 120.300 -0.158 0.000 2.584 188 Y HA 0.291 4.841 4.550 0.000 0.000 0.254 188 Y C 0.185 176.031 175.900 -0.090 0.000 1.177 188 Y CA -0.600 57.414 58.100 -0.143 0.000 1.216 188 Y CB 0.429 38.755 38.460 -0.223 0.000 1.172 188 Y HN 0.043 nan 8.280 nan 0.000 0.529 189 E N 0.000 120.212 120.200 0.019 0.000 2.725 189 E HA 0.000 4.350 4.350 0.000 0.000 0.291 189 E CA 0.000 56.410 56.400 0.018 0.000 0.976 189 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440