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 3cph_1_A DATA FIRST_RESID 20 DATA SEQUENCE IMKILLIGDS GVGKSCLLVR FVEDKFNPSF ITTIGIDFKI KTVDINGKKV DATA SEQUENCE KLQLWDTAGQ ERFRTITTAY YRGAMGIILV YDVTDERTFT NIKQWFKTVN DATA SEQUENCE EHANDEAQLL LVGNKSDMET RVVTADQGEA LAKELGIPFI ESSAKNDDNV DATA SEQUENCE NEIFFTLAKL IQEKIDSNKL VGVGN 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.127 176.117 0.016 0.000 1.063 20 I CA 0.000 61.309 61.300 0.015 0.000 1.566 20 I CB 0.000 38.004 38.000 0.007 0.000 1.214 21 M N 5.707 125.322 119.600 0.026 0.000 2.213 21 M HA 0.382 4.862 4.480 -0.000 0.000 0.286 21 M C -0.802 175.523 176.300 0.041 0.000 1.008 21 M CA -0.614 54.702 55.300 0.026 0.000 0.937 21 M CB 2.585 35.207 32.600 0.036 0.000 1.600 21 M HN 0.340 nan 8.290 nan 0.000 0.450 22 K N 4.085 124.489 120.400 0.007 0.000 2.316 22 K HA 0.548 4.868 4.320 -0.000 0.000 0.289 22 K C -1.421 175.174 176.600 -0.008 0.000 1.070 22 K CA -0.036 56.248 56.287 -0.005 0.000 0.928 22 K CB 0.518 32.920 32.500 -0.164 0.000 1.039 22 K HN 0.639 nan 8.250 nan 0.000 0.480 23 I N 5.362 125.983 120.570 0.086 0.000 2.530 23 I HA 0.345 4.515 4.170 -0.000 0.000 0.297 23 I C -0.475 175.688 176.117 0.078 0.000 1.011 23 I CA -0.789 60.559 61.300 0.080 0.000 1.107 23 I CB 1.629 39.725 38.000 0.161 0.000 1.285 23 I HN 0.432 nan 8.210 nan 0.000 0.436 24 L N 6.015 127.240 121.223 0.003 0.000 2.319 24 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 24 L C -1.353 175.560 176.870 0.071 0.000 1.011 24 L CA -1.009 53.818 54.840 -0.021 0.000 0.818 24 L CB 1.931 43.871 42.059 -0.197 0.000 1.316 24 L HN 0.324 nan 8.230 nan 0.000 0.432 25 L N 2.852 124.157 121.223 0.138 0.000 2.406 25 L HA 0.564 4.904 4.340 -0.000 0.000 0.270 25 L C -0.678 176.192 176.870 -0.000 0.000 0.982 25 L CA 0.266 55.142 54.840 0.060 0.000 0.843 25 L CB 1.705 43.816 42.059 0.087 0.000 1.225 25 L HN 0.364 nan 8.230 nan 0.000 0.412 26 I N 1.738 122.238 120.570 -0.116 0.000 2.740 26 I HA 0.967 5.136 4.170 -0.000 0.000 0.303 26 I C 0.402 176.175 176.117 -0.573 0.000 1.044 26 I CA -0.446 60.643 61.300 -0.352 0.000 1.064 26 I CB 2.334 40.170 38.000 -0.274 0.000 1.249 26 I HN 0.656 nan 8.210 nan 0.000 0.433 27 G N 2.830 110.995 108.800 -1.058 0.000 2.352 27 G HA2 0.092 4.052 3.960 -0.000 0.000 0.302 27 G HA3 0.092 4.052 3.960 -0.000 0.000 0.302 27 G C -1.872 172.786 174.900 -0.405 0.000 1.370 27 G CA -1.007 43.557 45.100 -0.893 0.000 0.918 27 G HN 0.441 nan 8.290 nan 0.000 0.610 28 D N 0.256 120.730 120.400 0.123 0.000 2.406 28 D HA 0.399 5.039 4.640 -0.000 0.000 0.234 28 D C 1.131 177.476 176.300 0.075 0.000 1.196 28 D CA 0.686 54.838 54.000 0.254 0.000 0.881 28 D CB 0.602 41.557 40.800 0.259 0.000 1.205 28 D HN 0.408 nan 8.370 nan 0.000 0.453 29 S N 0.026 115.758 115.700 0.054 0.000 2.562 29 S HA 0.415 4.885 4.470 -0.000 0.000 0.281 29 S C 1.440 176.042 174.600 0.004 0.000 1.333 29 S CA 0.247 58.443 58.200 -0.006 0.000 1.052 29 S CB 1.030 64.201 63.200 -0.049 0.000 0.884 29 S HN 0.700 nan 8.310 nan 0.000 0.506 30 G N 0.428 109.221 108.800 -0.011 0.000 2.195 30 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.246 30 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.246 30 G C 0.829 175.724 174.900 -0.009 0.000 0.984 30 G CA 0.364 45.456 45.100 -0.014 0.000 0.633 30 G HN 1.315 nan 8.290 nan 0.000 0.525 31 V N -1.867 118.048 119.914 0.002 0.000 2.871 31 V HA 0.507 4.627 4.120 -0.000 0.000 0.256 31 V C 1.945 178.028 176.094 -0.017 0.000 1.082 31 V CA 1.906 64.208 62.300 0.004 0.000 1.105 31 V CB -0.223 31.613 31.823 0.021 0.000 0.713 31 V HN 2.314 nan 8.190 nan 0.000 0.473 32 G N 0.099 108.892 108.800 -0.012 0.000 2.145 32 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.145 32 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.145 32 G C 0.487 175.398 174.900 0.018 0.000 1.017 32 G CA 0.248 45.355 45.100 0.012 0.000 0.682 32 G HN 0.483 nan 8.290 nan 0.000 0.504 33 K N 0.502 120.901 120.400 -0.001 0.000 2.057 33 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 33 K C 2.545 179.176 176.600 0.051 0.000 1.049 33 K CA 1.750 58.044 56.287 0.012 0.000 0.931 33 K CB -0.195 32.293 32.500 -0.019 0.000 0.714 33 K HN 0.310 nan 8.250 nan 0.000 0.440 34 S N 0.640 116.360 115.700 0.032 0.000 2.406 34 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 34 S C 2.195 176.827 174.600 0.053 0.000 1.020 34 S CA 0.835 59.056 58.200 0.035 0.000 0.965 34 S CB -0.276 62.925 63.200 0.002 0.000 0.798 34 S HN 0.350 nan 8.310 nan 0.000 0.488 35 C N 1.521 120.864 119.300 0.071 0.000 2.453 35 C HA 0.051 4.511 4.460 -0.000 0.000 0.277 35 C C 2.505 177.597 174.990 0.170 0.000 1.262 35 C CA 0.360 59.460 59.018 0.138 0.000 1.718 35 C CB -1.497 26.393 27.740 0.249 0.000 2.031 35 C HN 0.522 nan 8.230 nan 0.000 0.480 36 L N 0.378 121.691 121.223 0.151 0.000 2.042 36 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 36 L C 2.568 179.588 176.870 0.250 0.000 1.076 36 L CA 1.157 56.109 54.840 0.187 0.000 0.749 36 L CB -0.742 41.406 42.059 0.150 0.000 0.893 36 L HN 0.324 nan 8.230 nan 0.000 0.432 37 L N -0.615 120.733 121.223 0.210 0.000 2.017 37 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 37 L C 2.362 179.280 176.870 0.081 0.000 1.073 37 L CA 1.755 56.692 54.840 0.161 0.000 0.745 37 L CB -0.551 41.588 42.059 0.133 0.000 0.894 37 L HN -0.046 nan 8.230 nan 0.000 0.432 38 V N -0.027 119.928 119.914 0.069 0.000 2.427 38 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 38 V C 2.783 178.906 176.094 0.048 0.000 1.051 38 V CA 1.864 64.182 62.300 0.029 0.000 1.048 38 V CB -0.760 31.074 31.823 0.018 0.000 0.666 38 V HN 0.524 nan 8.190 nan 0.000 0.456 39 R N -0.041 120.528 120.500 0.115 0.000 2.073 39 R HA -0.194 4.145 4.340 -0.000 0.000 0.234 39 R C 2.148 178.522 176.300 0.122 0.000 1.134 39 R CA 1.939 58.116 56.100 0.127 0.000 0.952 39 R CB -0.642 29.753 30.300 0.160 0.000 0.850 39 R HN 0.415 nan 8.270 nan 0.000 0.433 40 F N 0.113 120.034 119.950 -0.049 0.000 2.134 40 F HA -0.118 4.408 4.527 -0.000 0.000 0.299 40 F C 1.652 177.344 175.800 -0.179 0.000 1.097 40 F CA 1.522 59.429 58.000 -0.154 0.000 1.264 40 F CB -0.299 38.428 39.000 -0.456 0.000 1.001 40 F HN -0.090 nan 8.300 nan 0.000 0.479 41 V N -0.085 119.623 119.914 -0.342 0.000 2.500 41 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 41 V C 1.959 177.903 176.094 -0.250 0.000 1.039 41 V CA 1.791 63.836 62.300 -0.425 0.000 1.053 41 V CB -0.460 31.191 31.823 -0.286 0.000 0.695 41 V HN 0.242 nan 8.190 nan 0.000 0.463 42 E N -0.680 119.435 120.200 -0.140 0.000 2.389 42 E HA 0.027 4.377 4.350 -0.000 0.000 0.199 42 E C 0.249 176.817 176.600 -0.054 0.000 0.978 42 E CA 0.493 56.839 56.400 -0.091 0.000 0.912 42 E CB 0.218 29.879 29.700 -0.064 0.000 0.907 42 E HN 0.500 nan 8.360 nan 0.000 0.494 43 D N 1.397 121.779 120.400 -0.031 0.000 2.737 43 D HA -0.129 4.510 4.640 -0.000 0.000 0.243 43 D C -0.977 175.344 176.300 0.034 0.000 1.109 43 D CA 0.845 54.851 54.000 0.010 0.000 0.702 43 D CB -1.090 39.709 40.800 -0.002 0.000 1.068 43 D HN 0.087 nan 8.370 nan 0.000 0.432 44 K N 0.289 120.723 120.400 0.057 0.000 2.502 44 K HA 0.632 4.952 4.320 -0.000 0.000 0.257 44 K C -0.987 175.715 176.600 0.168 0.000 0.938 44 K CA -0.915 55.420 56.287 0.081 0.000 0.819 44 K CB 1.816 34.333 32.500 0.027 0.000 1.333 44 K HN 0.039 nan 8.250 nan 0.000 0.434 45 F N 1.901 121.849 119.950 -0.003 0.000 2.547 45 F HA 0.386 4.913 4.527 -0.000 0.000 0.316 45 F C -1.154 174.644 175.800 -0.002 0.000 1.121 45 F CA -0.801 57.197 58.000 -0.002 0.000 0.911 45 F CB 1.553 40.552 39.000 -0.001 0.000 1.179 45 F HN 0.445 nan 8.300 nan 0.000 0.443 46 N N 7.054 125.317 118.700 -0.730 0.000 2.558 46 N HA 0.469 5.209 4.740 -0.000 0.000 0.242 46 N C -2.331 172.661 175.510 -0.862 0.000 0.979 46 N CA -2.351 50.363 53.050 -0.559 0.000 0.931 46 N CB 1.526 39.829 38.487 -0.306 0.000 1.122 46 N HN 0.258 nan 8.380 nan 0.000 0.508 47 P HA 0.024 nan 4.420 nan 0.000 0.239 47 P C 0.373 177.624 177.300 -0.082 0.000 1.184 47 P CA 0.525 63.455 63.100 -0.284 0.000 0.760 47 P CB 0.275 32.024 31.700 0.083 0.000 0.884 48 S N -1.457 114.190 115.700 -0.089 0.000 2.711 48 S HA -0.035 4.435 4.470 -0.000 0.000 0.237 48 S C 0.631 175.354 174.600 0.206 0.000 0.971 48 S CA 0.227 58.462 58.200 0.057 0.000 0.964 48 S CB -1.176 62.020 63.200 -0.006 0.000 0.775 48 S HN 0.122 nan 8.310 nan 0.000 0.540 49 F N -0.805 119.110 119.950 -0.058 0.000 2.612 49 F HA -0.325 4.202 4.527 -0.000 0.000 0.593 49 F C 0.745 176.529 175.800 -0.028 0.000 0.503 49 F CA 0.924 58.909 58.000 -0.026 0.000 0.825 49 F CB -1.722 37.273 39.000 -0.009 0.000 1.657 49 F HN 0.358 nan 8.300 nan 0.000 0.258 50 I N 0.248 120.889 120.570 0.119 0.000 3.045 50 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 50 I C 0.928 177.043 176.117 -0.003 0.000 1.238 50 I CA 0.003 61.332 61.300 0.048 0.000 1.396 50 I CB 0.181 38.194 38.000 0.021 0.000 1.355 50 I HN -0.019 nan 8.210 nan 0.000 0.601 51 T N 3.292 117.844 114.554 -0.004 0.000 2.918 51 T HA 0.140 4.490 4.350 -0.000 0.000 0.302 51 T C 0.240 174.921 174.700 -0.033 0.000 1.045 51 T CA -0.210 61.877 62.100 -0.023 0.000 1.114 51 T CB 0.407 69.267 68.868 -0.012 0.000 0.965 51 T HN 0.707 nan 8.240 nan 0.000 0.540 52 T N 3.968 118.494 114.554 -0.047 0.000 2.794 52 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 52 T C 0.717 175.395 174.700 -0.037 0.000 0.949 52 T CA -0.504 61.567 62.100 -0.049 0.000 1.101 52 T CB -0.253 68.579 68.868 -0.061 0.000 0.905 52 T HN 0.550 nan 8.240 nan 0.000 0.516 53 I N -0.544 120.005 120.570 -0.035 0.000 3.501 53 I HA 0.827 4.997 4.170 -0.000 0.000 0.297 53 I C 1.244 177.335 176.117 -0.043 0.000 1.199 53 I CA -0.644 60.638 61.300 -0.031 0.000 0.987 53 I CB 0.662 38.649 38.000 -0.021 0.000 1.365 53 I HN 0.697 nan 8.210 nan 0.000 0.574 54 G N 1.528 110.301 108.800 -0.046 0.000 2.179 54 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.260 54 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.260 54 G C -0.015 174.832 174.900 -0.088 0.000 0.977 54 G CA 0.325 45.387 45.100 -0.063 0.000 0.641 54 G HN 0.602 nan 8.290 nan 0.000 0.533 55 I N 0.878 121.400 120.570 -0.079 0.000 2.321 55 I HA 0.345 4.514 4.170 -0.000 0.000 0.291 55 I C 0.984 177.041 176.117 -0.100 0.000 0.998 55 I CA -0.500 60.738 61.300 -0.103 0.000 1.227 55 I CB 1.482 39.440 38.000 -0.070 0.000 1.368 55 I HN 0.100 nan 8.210 nan 0.000 0.466 56 D N 6.164 126.450 120.400 -0.190 0.000 2.845 56 D HA 0.144 4.783 4.640 -0.000 0.000 0.272 56 D C -0.381 175.800 176.300 -0.198 0.000 1.275 56 D CA 1.052 54.943 54.000 -0.182 0.000 1.029 56 D CB 0.511 41.133 40.800 -0.297 0.000 1.131 56 D HN 0.269 nan 8.370 nan 0.000 0.423 57 F N -1.080 118.629 119.950 -0.402 0.000 2.631 57 F HA 0.661 5.188 4.527 -0.000 0.000 0.308 57 F C -0.960 174.649 175.800 -0.317 0.000 1.097 57 F CA -1.206 56.495 58.000 -0.498 0.000 0.952 57 F CB 1.028 39.352 39.000 -1.127 0.000 1.307 57 F HN -0.390 nan 8.300 nan 0.000 0.450 58 K N 2.391 122.791 120.400 -0.000 0.000 2.221 58 K HA 0.674 4.993 4.320 -0.000 0.000 0.243 58 K C -1.166 175.492 176.600 0.098 0.000 0.968 58 K CA -0.664 55.606 56.287 -0.028 0.000 0.846 58 K CB 2.871 35.322 32.500 -0.083 0.000 1.141 58 K HN 0.792 nan 8.250 nan 0.000 0.434 59 I N 1.142 121.734 120.570 0.037 0.000 2.530 59 I HA 0.356 4.526 4.170 -0.000 0.000 0.297 59 I C -0.423 175.650 176.117 -0.074 0.000 1.011 59 I CA -0.660 60.654 61.300 0.023 0.000 1.107 59 I CB 1.912 39.945 38.000 0.054 0.000 1.285 59 I HN 0.404 nan 8.210 nan 0.000 0.436 60 K N 3.230 123.577 120.400 -0.087 0.000 2.550 60 K HA 0.391 4.711 4.320 -0.000 0.000 0.252 60 K C -1.225 175.316 176.600 -0.097 0.000 0.943 60 K CA -0.472 55.716 56.287 -0.164 0.000 0.806 60 K CB 1.935 34.206 32.500 -0.381 0.000 1.289 60 K HN 0.507 nan 8.250 nan 0.000 0.435 61 T N 2.733 117.239 114.554 -0.080 0.000 2.814 61 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 61 T C -0.659 174.039 174.700 -0.003 0.000 0.956 61 T CA -0.258 61.827 62.100 -0.025 0.000 1.123 61 T CB 0.792 69.654 68.868 -0.009 0.000 0.902 61 T HN 0.271 nan 8.240 nan 0.000 0.528 62 V N 3.509 123.448 119.914 0.042 0.000 2.815 62 V HA 0.422 4.542 4.120 -0.000 0.000 0.314 62 V C -0.245 175.957 176.094 0.180 0.000 1.064 62 V CA -0.830 61.541 62.300 0.117 0.000 0.952 62 V CB 2.183 34.016 31.823 0.016 0.000 1.020 62 V HN 0.829 nan 8.190 nan 0.000 0.439 63 D N 3.774 124.354 120.400 0.299 0.000 2.425 63 D HA 0.444 5.083 4.640 -0.000 0.000 0.240 63 D C -1.113 175.312 176.300 0.208 0.000 1.080 63 D CA -0.205 53.914 54.000 0.198 0.000 0.836 63 D CB 1.288 42.175 40.800 0.146 0.000 1.125 63 D HN 0.358 nan 8.370 nan 0.000 0.525 64 I N 3.404 124.062 120.570 0.146 0.000 2.466 64 I HA 0.123 4.293 4.170 -0.000 0.000 0.279 64 I C -0.336 175.827 176.117 0.076 0.000 1.033 64 I CA -0.757 60.618 61.300 0.126 0.000 1.123 64 I CB 1.068 39.145 38.000 0.128 0.000 1.237 64 I HN 0.295 nan 8.210 nan 0.000 0.460 65 N N 5.150 123.884 118.700 0.056 0.000 2.714 65 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 65 N C 0.933 176.463 175.510 0.034 0.000 1.024 65 N CA 1.306 54.378 53.050 0.037 0.000 0.726 65 N CB -1.203 37.305 38.487 0.034 0.000 0.908 65 N HN 1.128 nan 8.380 nan 0.000 0.542 66 G N -1.575 107.246 108.800 0.035 0.000 2.417 66 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.233 66 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.233 66 G C 0.026 174.949 174.900 0.038 0.000 1.103 66 G CA 0.649 45.768 45.100 0.032 0.000 0.647 66 G HN 0.418 nan 8.290 nan 0.000 0.512 67 K N 1.246 121.673 120.400 0.044 0.000 2.379 67 K HA 0.371 4.691 4.320 -0.000 0.000 0.284 67 K C 0.065 176.698 176.600 0.056 0.000 1.044 67 K CA -0.184 56.130 56.287 0.045 0.000 0.974 67 K CB 1.398 33.925 32.500 0.044 0.000 0.962 67 K HN 0.269 nan 8.250 nan 0.000 0.474 68 K N 2.352 122.780 120.400 0.047 0.000 2.263 68 K HA 0.181 4.501 4.320 -0.000 0.000 0.282 68 K C -0.932 175.695 176.600 0.046 0.000 1.089 68 K CA -0.266 56.051 56.287 0.050 0.000 0.907 68 K CB 0.581 33.103 32.500 0.036 0.000 1.148 68 K HN 0.205 nan 8.250 nan 0.000 0.470 69 V N 4.913 124.861 119.914 0.056 0.000 2.384 69 V HA 0.285 4.405 4.120 -0.000 0.000 0.287 69 V C -0.076 176.041 176.094 0.039 0.000 1.020 69 V CA -0.934 61.394 62.300 0.047 0.000 0.850 69 V CB 1.498 33.355 31.823 0.057 0.000 0.987 69 V HN 0.579 nan 8.190 nan 0.000 0.436 70 K N 5.352 125.769 120.400 0.028 0.000 2.276 70 K HA 0.486 4.806 4.320 -0.000 0.000 0.285 70 K C -0.888 175.729 176.600 0.029 0.000 1.062 70 K CA -0.403 55.896 56.287 0.020 0.000 0.918 70 K CB 0.595 33.103 32.500 0.014 0.000 1.055 70 K HN 0.573 nan 8.250 nan 0.000 0.477 71 L N 3.818 125.060 121.223 0.033 0.000 2.312 71 L HA 0.278 4.618 4.340 -0.000 0.000 0.281 71 L C 0.218 177.125 176.870 0.061 0.000 1.070 71 L CA -0.385 54.491 54.840 0.061 0.000 0.805 71 L CB 1.340 43.455 42.059 0.093 0.000 1.174 71 L HN 0.569 nan 8.230 nan 0.000 0.434 72 Q N 3.982 123.836 119.800 0.091 0.000 2.413 72 Q HA 0.464 4.804 4.340 -0.000 0.000 0.258 72 Q C -1.502 174.630 176.000 0.220 0.000 1.037 72 Q CA -0.542 55.320 55.803 0.099 0.000 0.764 72 Q CB 1.151 29.941 28.738 0.086 0.000 1.217 72 Q HN 0.549 nan 8.270 nan 0.000 0.490 73 L N 3.616 124.937 121.223 0.163 0.000 2.265 73 L HA 0.469 4.808 4.340 -0.000 0.000 0.289 73 L C -1.010 175.991 176.870 0.219 0.000 1.033 73 L CA -0.554 54.422 54.840 0.227 0.000 0.814 73 L CB 0.614 42.764 42.059 0.152 0.000 1.203 73 L HN 0.488 nan 8.230 nan 0.000 0.423 74 W N 2.152 123.520 121.300 0.113 0.000 2.391 74 W HA 0.339 4.999 4.660 -0.000 0.000 0.311 74 W C 0.179 176.878 176.519 0.300 0.000 1.087 74 W CA -0.396 57.064 57.345 0.192 0.000 1.209 74 W CB 1.188 30.667 29.460 0.032 0.000 1.273 74 W HN 0.390 nan 8.180 nan 0.000 0.482 75 D N 0.580 121.221 120.400 0.402 0.000 2.264 75 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 75 D C 1.497 177.903 176.300 0.177 0.000 1.070 75 D CA 0.116 54.265 54.000 0.248 0.000 0.912 75 D CB 1.382 42.240 40.800 0.096 0.000 1.193 75 D HN 0.415 nan 8.370 nan 0.000 0.427 76 T N 1.207 115.725 114.554 -0.060 0.000 3.035 76 T HA 0.082 4.432 4.350 -0.000 0.000 0.268 76 T C 1.436 176.008 174.700 -0.214 0.000 1.109 76 T CA 0.404 62.266 62.100 -0.396 0.000 1.119 76 T CB -0.318 68.333 68.868 -0.363 0.000 0.900 76 T HN 0.748 nan 8.240 nan 0.000 0.503 77 A N 0.567 123.337 122.820 -0.083 0.000 2.826 77 A HA 0.086 4.406 4.320 -0.000 0.000 0.274 77 A C 1.833 179.392 177.584 -0.043 0.000 1.443 77 A CA 1.291 53.301 52.037 -0.045 0.000 0.833 77 A CB -2.284 16.703 19.000 -0.021 0.000 1.023 77 A HN 2.177 nan 8.150 nan 0.000 0.600 78 G N -2.559 106.206 108.800 -0.058 0.000 2.159 78 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.256 78 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.256 78 G C 0.596 175.486 174.900 -0.017 0.000 0.977 78 G CA 1.078 46.158 45.100 -0.033 0.000 0.652 78 G HN 1.096 nan 8.290 nan 0.000 0.531 79 Q N -0.028 119.746 119.800 -0.043 0.000 2.311 79 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 79 Q C 2.376 178.397 176.000 0.036 0.000 0.954 79 Q CA 1.109 56.911 55.803 -0.001 0.000 0.885 79 Q CB -0.091 28.618 28.738 -0.049 0.000 0.963 79 Q HN 0.836 nan 8.270 nan 0.000 0.471 80 E N 1.504 121.712 120.200 0.012 0.000 2.265 80 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 80 E C 1.654 178.316 176.600 0.103 0.000 0.996 80 E CA 0.832 57.320 56.400 0.147 0.000 0.832 80 E CB -0.259 29.493 29.700 0.087 0.000 0.756 80 E HN 0.265 nan 8.360 nan 0.000 0.491 81 R N -0.235 120.238 120.500 -0.045 0.000 2.127 81 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 81 R C 0.602 176.528 176.300 -0.624 0.000 1.134 81 R CA 1.443 57.355 56.100 -0.313 0.000 0.975 81 R CB -0.054 30.032 30.300 -0.357 0.000 0.865 81 R HN 0.205 nan 8.270 nan 0.000 0.447 82 F N 0.440 120.434 119.950 0.073 0.000 2.814 82 F HA 0.366 4.892 4.527 -0.000 0.000 0.326 82 F C -0.178 175.654 175.800 0.053 0.000 1.159 82 F CA -0.736 57.297 58.000 0.054 0.000 1.234 82 F CB 0.859 39.882 39.000 0.038 0.000 1.016 82 F HN -0.155 nan 8.300 nan 0.000 0.510 83 R N 0.080 120.681 120.500 0.169 0.000 3.267 83 R HA -0.181 4.159 4.340 -0.000 0.000 0.254 83 R C 0.175 176.559 176.300 0.141 0.000 0.993 83 R CA 0.946 57.131 56.100 0.141 0.000 0.670 83 R CB -3.032 27.302 30.300 0.056 0.000 1.125 83 R HN 0.465 nan 8.270 nan 0.000 0.434 84 T N -2.836 111.804 114.554 0.143 0.000 3.374 84 T HA 0.469 4.819 4.350 -0.000 0.000 0.267 84 T C 0.749 175.493 174.700 0.073 0.000 0.996 84 T CA -0.556 61.610 62.100 0.110 0.000 0.977 84 T CB 0.103 69.041 68.868 0.117 0.000 1.149 84 T HN 0.293 nan 8.240 nan 0.000 0.517 85 I N 2.382 122.996 120.570 0.073 0.000 2.471 85 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 85 I C 0.844 176.986 176.117 0.041 0.000 1.079 85 I CA -0.315 60.983 61.300 -0.003 0.000 1.398 85 I CB 0.855 38.828 38.000 -0.044 0.000 1.403 85 I HN 0.216 nan 8.210 nan 0.000 0.530 86 T N 5.026 119.590 114.554 0.016 0.000 2.940 86 T HA -0.006 4.344 4.350 -0.000 0.000 0.309 86 T C 1.471 176.247 174.700 0.126 0.000 1.056 86 T CA -0.050 62.093 62.100 0.071 0.000 1.137 86 T CB 0.824 69.735 68.868 0.072 0.000 0.976 86 T HN 0.712 nan 8.240 nan 0.000 0.547 87 T N 3.263 117.900 114.554 0.139 0.000 2.746 87 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 87 T C 2.337 177.120 174.700 0.138 0.000 1.039 87 T CA 1.133 63.343 62.100 0.183 0.000 1.142 87 T CB -0.382 68.573 68.868 0.145 0.000 0.866 87 T HN 0.721 nan 8.240 nan 0.000 0.444 88 A N 0.660 123.525 122.820 0.075 0.000 2.032 88 A HA -0.167 4.152 4.320 -0.000 0.000 0.221 88 A C 2.019 179.534 177.584 -0.117 0.000 1.165 88 A CA 1.624 53.656 52.037 -0.008 0.000 0.645 88 A CB -1.039 17.973 19.000 0.019 0.000 0.807 88 A HN 0.594 nan 8.150 nan 0.000 0.453 89 Y N -0.838 119.351 120.300 -0.186 0.000 2.070 89 Y HA -0.275 4.274 4.550 -0.000 0.000 0.280 89 Y C 2.162 177.837 175.900 -0.376 0.000 1.148 89 Y CA 2.133 60.036 58.100 -0.329 0.000 1.125 89 Y CB -0.648 37.617 38.460 -0.325 0.000 0.975 89 Y HN 0.380 nan 8.280 nan 0.000 0.492 90 Y N 0.339 120.560 120.300 -0.131 0.000 2.242 90 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 90 Y C 1.245 177.017 175.900 -0.213 0.000 1.137 90 Y CA 0.993 58.988 58.100 -0.175 0.000 1.181 90 Y CB -0.534 37.923 38.460 -0.004 0.000 0.989 90 Y HN -0.153 nan 8.280 nan 0.000 0.527 91 R N 0.665 121.147 120.500 -0.030 0.000 2.537 91 R HA 0.053 4.393 4.340 -0.000 0.000 0.281 91 R C 1.214 177.420 176.300 -0.157 0.000 0.988 91 R CA 1.018 57.075 56.100 -0.070 0.000 1.077 91 R CB -0.399 29.859 30.300 -0.070 0.000 0.932 91 R HN 0.594 nan 8.270 nan 0.000 0.409 92 G N 1.464 110.201 108.800 -0.105 0.000 2.179 92 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 92 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 92 G C 0.197 175.012 174.900 -0.142 0.000 1.010 92 G CA 0.246 45.277 45.100 -0.115 0.000 0.736 92 G HN 0.863 nan 8.290 nan 0.000 0.513 93 A N -0.372 122.359 122.820 -0.148 0.000 2.409 93 A HA 0.742 5.062 4.320 -0.000 0.000 0.262 93 A C 1.327 178.863 177.584 -0.079 0.000 1.113 93 A CA 0.546 52.491 52.037 -0.153 0.000 0.790 93 A CB 0.256 19.159 19.000 -0.162 0.000 1.046 93 A HN 0.432 nan 8.150 nan 0.000 0.496 94 M N 2.480 122.043 119.600 -0.061 0.000 2.545 94 M HA 0.155 4.635 4.480 -0.000 0.000 0.264 94 M C 1.056 177.347 176.300 -0.015 0.000 1.155 94 M CA 0.965 56.248 55.300 -0.029 0.000 1.162 94 M CB 0.161 32.751 32.600 -0.017 0.000 1.330 94 M HN 0.724 nan 8.290 nan 0.000 0.479 95 G N 1.282 110.073 108.800 -0.015 0.000 2.591 95 G HA2 0.719 4.679 3.960 -0.000 0.000 0.306 95 G HA3 0.719 4.679 3.960 -0.000 0.000 0.306 95 G C -1.270 173.623 174.900 -0.010 0.000 1.334 95 G CA -0.474 44.623 45.100 -0.006 0.000 0.981 95 G HN 0.142 nan 8.290 nan 0.000 0.491 96 I N 2.287 122.857 120.570 0.000 0.000 2.468 96 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 96 I C -0.568 175.550 176.117 0.002 0.000 1.039 96 I CA -0.607 60.700 61.300 0.011 0.000 1.074 96 I CB 2.219 40.251 38.000 0.052 0.000 1.228 96 I HN 0.241 nan 8.210 nan 0.000 0.436 97 I N 6.865 127.415 120.570 -0.034 0.000 2.312 97 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 97 I C -0.203 175.889 176.117 -0.041 0.000 1.031 97 I CA -0.272 60.980 61.300 -0.080 0.000 1.293 97 I CB 0.661 38.551 38.000 -0.182 0.000 1.403 97 I HN 0.321 nan 8.210 nan 0.000 0.484 98 L N 7.495 128.723 121.223 0.009 0.000 2.276 98 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 98 L C -0.461 176.434 176.870 0.043 0.000 1.061 98 L CA -0.619 54.242 54.840 0.036 0.000 0.807 98 L CB 1.284 43.435 42.059 0.153 0.000 1.177 98 L HN 0.304 nan 8.230 nan 0.000 0.429 99 V N 3.593 123.506 119.914 -0.002 0.000 2.656 99 V HA 0.489 4.608 4.120 -0.000 0.000 0.307 99 V C -0.775 175.397 176.094 0.130 0.000 1.051 99 V CA -0.703 61.596 62.300 -0.001 0.000 0.893 99 V CB 1.641 33.415 31.823 -0.082 0.000 0.999 99 V HN 0.621 nan 8.190 nan 0.000 0.426 100 Y N 0.639 120.981 120.300 0.070 0.000 2.633 100 Y HA 0.811 5.361 4.550 -0.000 0.000 0.339 100 Y C -0.742 175.207 175.900 0.081 0.000 1.045 100 Y CA -1.664 56.509 58.100 0.122 0.000 1.098 100 Y CB 1.320 39.936 38.460 0.260 0.000 1.296 100 Y HN 0.519 nan 8.280 nan 0.000 0.494 101 D N 1.293 121.824 120.400 0.219 0.000 2.329 101 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 101 D C 0.980 177.373 176.300 0.156 0.000 1.088 101 D CA -0.359 53.691 54.000 0.083 0.000 0.835 101 D CB 2.046 42.898 40.800 0.087 0.000 1.078 101 D HN 0.724 nan 8.370 nan 0.000 0.495 102 V N 2.425 122.355 119.914 0.027 0.000 2.867 102 V HA -0.132 3.988 4.120 -0.000 0.000 0.260 102 V C 1.640 177.765 176.094 0.051 0.000 1.099 102 V CA 2.205 64.547 62.300 0.071 0.000 1.122 102 V CB -1.219 30.600 31.823 -0.005 0.000 0.708 102 V HN 0.678 nan 8.190 nan 0.000 0.490 103 T N -3.440 111.140 114.554 0.042 0.000 3.100 103 T HA 0.090 4.440 4.350 -0.000 0.000 0.253 103 T C 0.544 175.278 174.700 0.056 0.000 1.118 103 T CA 0.606 62.727 62.100 0.036 0.000 1.058 103 T CB -0.209 68.673 68.868 0.023 0.000 0.953 103 T HN 0.546 nan 8.240 nan 0.000 0.515 104 D N 0.833 121.287 120.400 0.090 0.000 2.469 104 D HA 0.235 4.875 4.640 -0.000 0.000 0.251 104 D C 0.646 177.031 176.300 0.141 0.000 1.173 104 D CA -0.443 53.619 54.000 0.104 0.000 0.882 104 D CB 1.775 42.638 40.800 0.106 0.000 1.129 104 D HN 0.249 nan 8.370 nan 0.000 0.549 105 E N 2.763 123.031 120.200 0.114 0.000 2.110 105 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 105 E C 1.389 178.093 176.600 0.173 0.000 0.988 105 E CA 0.766 57.249 56.400 0.139 0.000 0.804 105 E CB 0.394 30.152 29.700 0.098 0.000 0.745 105 E HN 0.395 nan 8.360 nan 0.000 0.458 106 R N -0.270 120.307 120.500 0.129 0.000 2.117 106 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 106 R C 2.620 179.011 176.300 0.150 0.000 1.143 106 R CA 1.953 58.121 56.100 0.114 0.000 0.968 106 R CB -0.495 29.857 30.300 0.088 0.000 0.863 106 R HN 0.307 nan 8.270 nan 0.000 0.444 107 T N -1.983 112.690 114.554 0.199 0.000 2.995 107 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 107 T C 1.544 176.427 174.700 0.306 0.000 1.091 107 T CA 0.673 62.930 62.100 0.261 0.000 1.128 107 T CB -0.195 68.835 68.868 0.269 0.000 0.891 107 T HN 0.127 nan 8.240 nan 0.000 0.492 108 F N 2.663 122.636 119.950 0.039 0.000 2.118 108 F HA 0.095 4.621 4.527 -0.000 0.000 0.293 108 F C 2.487 178.220 175.800 -0.110 0.000 1.102 108 F CA 1.307 59.184 58.000 -0.204 0.000 1.247 108 F CB -0.850 37.987 39.000 -0.272 0.000 1.017 108 F HN 0.122 nan 8.300 nan 0.000 0.475 109 T N 0.906 115.441 114.554 -0.032 0.000 2.699 109 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 109 T C 1.550 176.189 174.700 -0.103 0.000 1.036 109 T CA 1.741 63.774 62.100 -0.112 0.000 1.147 109 T CB -0.455 68.405 68.868 -0.013 0.000 0.862 109 T HN 0.206 nan 8.240 nan 0.000 0.446 110 N N 0.893 119.591 118.700 -0.003 0.000 2.550 110 N HA 0.085 4.824 4.740 -0.000 0.000 0.186 110 N C 1.587 177.165 175.510 0.114 0.000 1.110 110 N CA 0.202 53.264 53.050 0.019 0.000 0.912 110 N CB -0.277 38.258 38.487 0.079 0.000 0.968 110 N HN 0.322 nan 8.380 nan 0.000 0.448 111 I N 1.425 122.062 120.570 0.112 0.000 2.226 111 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 111 I C 1.947 178.159 176.117 0.157 0.000 1.100 111 I CA 1.116 62.540 61.300 0.206 0.000 1.374 111 I CB -0.492 37.517 38.000 0.015 0.000 1.057 111 I HN 0.152 nan 8.210 nan 0.000 0.413 112 K N 0.110 120.503 120.400 -0.012 0.000 2.103 112 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 112 K C 2.087 178.749 176.600 0.103 0.000 1.048 112 K CA 1.436 57.729 56.287 0.009 0.000 0.930 112 K CB -0.121 32.329 32.500 -0.083 0.000 0.716 112 K HN 0.180 nan 8.250 nan 0.000 0.444 113 Q N 0.123 119.934 119.800 0.018 0.000 2.046 113 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 113 Q C 1.589 177.578 176.000 -0.019 0.000 0.975 113 Q CA 1.710 57.476 55.803 -0.061 0.000 0.836 113 Q CB -0.377 28.234 28.738 -0.210 0.000 0.896 113 Q HN 0.351 nan 8.270 nan 0.000 0.428 114 W N -0.519 120.847 121.300 0.109 0.000 2.342 114 W HA -0.168 4.492 4.660 0.000 0.000 0.297 114 W C 1.945 178.562 176.519 0.163 0.000 1.213 114 W CA 0.786 58.213 57.345 0.138 0.000 1.251 114 W CB -0.498 29.050 29.460 0.147 0.000 1.136 114 W HN 0.232 nan 8.180 nan 0.000 0.526 115 F N 1.646 121.750 119.950 0.257 0.000 2.069 115 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 115 F C 2.494 178.353 175.800 0.100 0.000 1.113 115 F CA 2.262 60.353 58.000 0.152 0.000 1.214 115 F CB -0.701 38.351 39.000 0.087 0.000 0.978 115 F HN -0.272 nan 8.300 nan 0.000 0.474 116 K N -0.555 119.930 120.400 0.142 0.000 2.032 116 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 116 K C 2.012 178.576 176.600 -0.059 0.000 1.048 116 K CA 2.145 58.431 56.287 -0.003 0.000 0.927 116 K CB -0.503 32.023 32.500 0.043 0.000 0.712 116 K HN 0.284 nan 8.250 nan 0.000 0.441 117 T N 0.761 115.330 114.554 0.025 0.000 2.652 117 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 117 T C 1.877 176.606 174.700 0.049 0.000 1.039 117 T CA 1.530 63.669 62.100 0.066 0.000 1.153 117 T CB -0.229 68.735 68.868 0.161 0.000 0.863 117 T HN 0.007 nan 8.240 nan 0.000 0.428 118 V N 2.128 122.091 119.914 0.082 0.000 2.392 118 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 118 V C 2.142 178.167 176.094 -0.115 0.000 1.059 118 V CA 1.693 64.009 62.300 0.026 0.000 1.051 118 V CB -0.747 31.166 31.823 0.150 0.000 0.658 118 V HN 0.561 nan 8.190 nan 0.000 0.455 119 N N -0.668 117.901 118.700 -0.218 0.000 2.381 119 N HA -0.145 4.594 4.740 -0.000 0.000 0.182 119 N C 1.741 177.126 175.510 -0.208 0.000 1.025 119 N CA 0.924 53.818 53.050 -0.261 0.000 0.888 119 N CB 0.020 38.258 38.487 -0.415 0.000 0.965 119 N HN 0.622 nan 8.380 nan 0.000 0.438 120 E N 0.078 120.141 120.200 -0.229 0.000 2.016 120 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 120 E C 1.442 177.839 176.600 -0.339 0.000 0.985 120 E CA 1.088 57.306 56.400 -0.303 0.000 0.802 120 E CB -0.063 29.382 29.700 -0.425 0.000 0.762 120 E HN 0.510 nan 8.360 nan 0.000 0.448 121 H N 0.037 118.931 119.070 -0.293 0.000 2.363 121 H HA 0.080 4.636 4.556 -0.000 0.000 0.301 121 H C 1.813 177.020 175.328 -0.201 0.000 1.074 121 H CA 1.193 57.038 56.048 -0.338 0.000 1.354 121 H CB 0.028 29.305 29.762 -0.809 0.000 1.397 121 H HN 0.170 nan 8.280 nan 0.000 0.516 122 A N 0.137 122.922 122.820 -0.058 0.000 2.206 122 A HA -0.086 4.234 4.320 -0.000 0.000 0.211 122 A C 0.974 178.530 177.584 -0.047 0.000 1.158 122 A CA 0.559 52.588 52.037 -0.014 0.000 0.761 122 A CB -0.129 18.876 19.000 0.007 0.000 0.801 122 A HN 0.577 nan 8.150 nan 0.000 0.473 123 N N -0.141 118.511 118.700 -0.081 0.000 2.754 123 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 123 N C -0.712 174.757 175.510 -0.070 0.000 1.093 123 N CA 1.141 54.143 53.050 -0.079 0.000 0.699 123 N CB -1.135 37.316 38.487 -0.059 0.000 1.016 123 N HN 0.580 nan 8.380 nan 0.000 0.552 124 D N -1.784 118.566 120.400 -0.083 0.000 3.059 124 D HA -0.216 4.424 4.640 -0.000 0.000 0.213 124 D C 0.697 176.970 176.300 -0.045 0.000 1.144 124 D CA 1.615 55.571 54.000 -0.074 0.000 0.975 124 D CB -1.016 39.743 40.800 -0.069 0.000 1.125 124 D HN 0.699 nan 8.370 nan 0.000 0.412 125 E N -0.276 119.901 120.200 -0.038 0.000 2.400 125 E HA 0.245 4.595 4.350 -0.000 0.000 0.195 125 E C 0.945 177.534 176.600 -0.018 0.000 1.012 125 E CA 0.633 57.018 56.400 -0.024 0.000 0.875 125 E CB 0.417 30.102 29.700 -0.025 0.000 0.859 125 E HN 0.388 nan 8.360 nan 0.000 0.498 126 A N 1.186 123.994 122.820 -0.020 0.000 2.371 126 A HA 0.246 4.566 4.320 -0.000 0.000 0.257 126 A C -0.091 177.495 177.584 0.004 0.000 1.089 126 A CA -0.337 51.694 52.037 -0.010 0.000 0.794 126 A CB 0.534 19.529 19.000 -0.008 0.000 1.029 126 A HN 0.007 nan 8.150 nan 0.000 0.488 127 Q N 1.748 121.556 119.800 0.012 0.000 2.294 127 Q HA 0.533 4.873 4.340 -0.000 0.000 0.257 127 Q C -0.973 175.049 176.000 0.037 0.000 0.955 127 Q CA 0.158 55.977 55.803 0.027 0.000 0.936 127 Q CB 0.392 29.143 28.738 0.022 0.000 1.188 127 Q HN 0.614 nan 8.270 nan 0.000 0.420 128 L N 3.524 124.790 121.223 0.072 0.000 2.431 128 L HA 0.645 4.984 4.340 -0.000 0.000 0.260 128 L C -0.733 176.186 176.870 0.082 0.000 1.098 128 L CA -1.292 53.607 54.840 0.098 0.000 0.800 128 L CB 1.041 43.217 42.059 0.195 0.000 1.210 128 L HN 0.629 nan 8.230 nan 0.000 0.465 129 L N 1.948 123.213 121.223 0.071 0.000 2.611 129 L HA 0.464 4.804 4.340 -0.000 0.000 0.260 129 L C -1.677 175.221 176.870 0.047 0.000 0.924 129 L CA -0.358 54.504 54.840 0.037 0.000 0.901 129 L CB 1.792 43.825 42.059 -0.043 0.000 1.369 129 L HN 0.358 nan 8.230 nan 0.000 0.415 130 L N 5.309 126.592 121.223 0.100 0.000 2.289 130 L HA 0.822 5.162 4.340 -0.000 0.000 0.285 130 L C -1.082 175.781 176.870 -0.011 0.000 1.049 130 L CA -0.171 54.773 54.840 0.173 0.000 0.804 130 L CB 1.677 43.970 42.059 0.390 0.000 1.195 130 L HN 0.447 nan 8.230 nan 0.000 0.428 131 V N 4.406 124.279 119.914 -0.067 0.000 2.483 131 V HA 0.591 4.711 4.120 -0.000 0.000 0.297 131 V C 0.388 176.196 176.094 -0.477 0.000 1.027 131 V CA -0.556 61.547 62.300 -0.328 0.000 0.855 131 V CB 1.534 33.185 31.823 -0.288 0.000 0.995 131 V HN 0.892 nan 8.190 nan 0.000 0.424 132 G N 2.876 111.259 108.800 -0.696 0.000 2.350 132 G HA2 0.415 4.375 3.960 -0.000 0.000 0.306 132 G HA3 0.415 4.375 3.960 -0.000 0.000 0.306 132 G C -0.404 174.174 174.900 -0.536 0.000 1.094 132 G CA -0.257 44.260 45.100 -0.972 0.000 0.953 132 G HN 0.600 nan 8.290 nan 0.000 0.420 133 N N 1.160 119.587 118.700 -0.455 0.000 2.482 133 N HA 0.343 5.083 4.740 -0.000 0.000 0.279 133 N C 0.334 175.740 175.510 -0.174 0.000 1.182 133 N CA -0.563 52.337 53.050 -0.250 0.000 0.969 133 N CB 0.663 39.043 38.487 -0.179 0.000 1.201 133 N HN 0.499 nan 8.380 nan 0.000 0.523 134 K N -0.802 119.519 120.400 -0.131 0.000 3.161 134 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 134 K C 0.384 176.928 176.600 -0.092 0.000 1.115 134 K CA 0.738 56.964 56.287 -0.102 0.000 0.789 134 K CB -2.158 30.300 32.500 -0.070 0.000 1.256 134 K HN 0.617 nan 8.250 nan 0.000 0.492 135 S N -0.100 115.538 115.700 -0.104 0.000 2.515 135 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 135 S C 1.520 176.083 174.600 -0.063 0.000 0.987 135 S CA 1.116 59.269 58.200 -0.078 0.000 0.936 135 S CB -0.040 63.110 63.200 -0.082 0.000 0.766 135 S HN 0.501 nan 8.310 nan 0.000 0.528 136 D N 0.837 121.192 120.400 -0.076 0.000 2.224 136 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 136 D C 0.839 177.112 176.300 -0.045 0.000 0.965 136 D CA 0.369 54.330 54.000 -0.066 0.000 0.852 136 D CB -0.362 40.382 40.800 -0.094 0.000 0.947 136 D HN 0.317 nan 8.370 nan 0.000 0.494 137 M N 1.311 120.886 119.600 -0.041 0.000 2.248 137 M HA 0.034 4.514 4.480 -0.000 0.000 0.337 137 M C 1.095 177.388 176.300 -0.013 0.000 1.121 137 M CA 0.302 55.590 55.300 -0.021 0.000 1.155 137 M CB 1.003 33.593 32.600 -0.017 0.000 1.514 137 M HN -0.057 nan 8.290 nan 0.000 0.452 138 E N 0.987 121.185 120.200 -0.003 0.000 2.442 138 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 138 E C 1.300 177.903 176.600 0.005 0.000 1.030 138 E CA 0.637 57.037 56.400 0.000 0.000 0.869 138 E CB -0.120 29.583 29.700 0.004 0.000 0.857 138 E HN 0.773 nan 8.360 nan 0.000 0.505 139 T N -0.655 113.904 114.554 0.008 0.000 3.324 139 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 139 T C 0.850 175.556 174.700 0.010 0.000 1.059 139 T CA -0.467 61.641 62.100 0.013 0.000 0.951 139 T CB -0.223 68.658 68.868 0.022 0.000 1.030 139 T HN -0.031 nan 8.240 nan 0.000 0.576 140 R N 1.400 121.901 120.500 0.002 0.000 2.585 140 R HA 0.166 4.506 4.340 -0.000 0.000 0.275 140 R C 0.863 177.162 176.300 -0.003 0.000 1.018 140 R CA 0.568 56.666 56.100 -0.002 0.000 1.072 140 R CB 0.524 30.819 30.300 -0.008 0.000 0.953 140 R HN 0.318 nan 8.270 nan 0.000 0.419 141 V N 1.306 121.216 119.914 -0.007 0.000 3.398 141 V HA 0.280 4.399 4.120 -0.000 0.000 0.298 141 V C -0.297 175.764 176.094 -0.054 0.000 1.496 141 V CA -0.312 61.979 62.300 -0.015 0.000 1.044 141 V CB 0.975 32.801 31.823 0.004 0.000 0.880 141 V HN 0.324 nan 8.190 nan 0.000 0.443 142 V N 2.699 122.561 119.914 -0.086 0.000 2.444 142 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 142 V C 0.699 176.713 176.094 -0.133 0.000 1.022 142 V CA 0.319 62.495 62.300 -0.207 0.000 0.850 142 V CB 1.699 33.268 31.823 -0.424 0.000 0.992 142 V HN 0.642 nan 8.190 nan 0.000 0.426 143 T N 2.538 117.018 114.554 -0.124 0.000 2.766 143 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 143 T C 1.401 176.078 174.700 -0.038 0.000 1.024 143 T CA 0.259 62.322 62.100 -0.061 0.000 1.018 143 T CB 1.477 70.314 68.868 -0.052 0.000 1.002 143 T HN 0.785 nan 8.240 nan 0.000 0.532 144 A N 0.556 123.385 122.820 0.014 0.000 1.969 144 A HA -0.024 4.295 4.320 -0.000 0.000 0.218 144 A C 2.095 179.643 177.584 -0.059 0.000 1.169 144 A CA 1.339 53.422 52.037 0.076 0.000 0.635 144 A CB -0.778 18.291 19.000 0.115 0.000 0.810 144 A HN 0.942 nan 8.150 nan 0.000 0.445 145 D N -0.519 119.839 120.400 -0.070 0.000 2.123 145 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 145 D C 2.075 178.294 176.300 -0.135 0.000 0.976 145 D CA 1.214 55.154 54.000 -0.100 0.000 0.831 145 D CB -0.257 40.509 40.800 -0.056 0.000 0.974 145 D HN 0.574 nan 8.370 nan 0.000 0.469 146 Q N 0.420 120.153 119.800 -0.111 0.000 2.077 146 Q HA -0.146 4.193 4.340 -0.000 0.000 0.206 146 Q C 2.288 178.256 176.000 -0.053 0.000 0.989 146 Q CA 1.565 57.322 55.803 -0.077 0.000 0.853 146 Q CB -0.351 28.300 28.738 -0.144 0.000 0.907 146 Q HN 0.269 nan 8.270 nan 0.000 0.418 147 G N 0.437 109.112 108.800 -0.208 0.000 2.422 147 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 147 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 147 G C 1.051 175.431 174.900 -0.866 0.000 1.146 147 G CA 0.849 45.743 45.100 -0.343 0.000 0.769 147 G HN 0.331 nan 8.290 nan 0.000 0.547 148 E N 0.211 119.893 120.200 -0.863 0.000 2.158 148 E HA 0.146 4.496 4.350 -0.000 0.000 0.191 148 E C 2.878 179.328 176.600 -0.250 0.000 0.982 148 E CA 0.561 56.622 56.400 -0.565 0.000 0.823 148 E CB -0.112 29.378 29.700 -0.349 0.000 0.766 148 E HN 0.373 nan 8.360 nan 0.000 0.468 149 A N 1.133 123.847 122.820 -0.177 0.000 1.892 149 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 149 A C 2.143 179.667 177.584 -0.100 0.000 1.188 149 A CA 1.388 53.366 52.037 -0.099 0.000 0.631 149 A CB -0.631 18.334 19.000 -0.058 0.000 0.822 149 A HN 0.279 nan 8.150 nan 0.000 0.447 150 L N -0.451 120.716 121.223 -0.094 0.000 2.056 150 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 150 L C 2.654 179.447 176.870 -0.130 0.000 1.078 150 L CA 2.144 56.902 54.840 -0.137 0.000 0.749 150 L CB -0.989 40.957 42.059 -0.188 0.000 0.901 150 L HN 0.349 nan 8.230 nan 0.000 0.433 151 A N -0.413 122.357 122.820 -0.083 0.000 1.883 151 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 151 A C 2.482 180.040 177.584 -0.043 0.000 1.186 151 A CA 2.098 54.130 52.037 -0.008 0.000 0.624 151 A CB -0.663 18.392 19.000 0.091 0.000 0.822 151 A HN 0.507 nan 8.150 nan 0.000 0.444 152 K N -0.393 119.970 120.400 -0.062 0.000 2.057 152 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 152 K C 2.075 178.634 176.600 -0.069 0.000 1.049 152 K CA 1.632 57.889 56.287 -0.050 0.000 0.931 152 K CB -0.187 32.282 32.500 -0.051 0.000 0.714 152 K HN 0.622 nan 8.250 nan 0.000 0.440 153 E N 0.371 120.511 120.200 -0.099 0.000 2.160 153 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 153 E C 1.669 178.172 176.600 -0.162 0.000 0.991 153 E CA 1.071 57.400 56.400 -0.119 0.000 0.810 153 E CB 0.065 29.682 29.700 -0.138 0.000 0.742 153 E HN 0.350 nan 8.360 nan 0.000 0.466 154 L N -1.148 119.938 121.223 -0.229 0.000 2.529 154 L HA 0.235 4.574 4.340 -0.000 0.000 0.223 154 L C 1.286 178.069 176.870 -0.145 0.000 1.113 154 L CA 0.343 54.950 54.840 -0.389 0.000 0.861 154 L CB 0.501 42.132 42.059 -0.713 0.000 1.012 154 L HN 0.339 nan 8.230 nan 0.000 0.461 155 G N 1.791 110.559 108.800 -0.054 0.000 2.149 155 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 155 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 155 G C 0.053 174.987 174.900 0.057 0.000 1.018 155 G CA 0.416 45.528 45.100 0.021 0.000 0.728 155 G HN 0.437 nan 8.290 nan 0.000 0.508 156 I N -3.147 117.454 120.570 0.052 0.000 2.865 156 I HA 0.803 4.973 4.170 -0.000 0.000 0.302 156 I C -2.354 173.822 176.117 0.097 0.000 1.140 156 I CA -3.164 58.188 61.300 0.088 0.000 1.021 156 I CB 2.318 40.394 38.000 0.127 0.000 1.233 156 I HN -0.085 nan 8.210 nan 0.000 0.427 157 P HA 0.231 nan 4.420 nan 0.000 0.273 157 P C -1.369 176.047 177.300 0.193 0.000 1.250 157 P CA 0.177 63.347 63.100 0.116 0.000 0.793 157 P CB 0.708 32.448 31.700 0.067 0.000 1.011 158 F N 0.626 120.587 119.950 0.018 0.000 2.556 158 F HA 0.617 5.144 4.527 -0.000 0.000 0.314 158 F C -0.987 174.816 175.800 0.004 0.000 1.106 158 F CA -0.898 57.119 58.000 0.028 0.000 0.911 158 F CB 1.190 40.220 39.000 0.051 0.000 1.190 158 F HN 0.100 nan 8.300 nan 0.000 0.448 159 I N 4.352 124.464 120.570 -0.762 0.000 2.619 159 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 159 I C -1.095 174.504 176.117 -0.864 0.000 1.100 159 I CA -0.747 60.195 61.300 -0.597 0.000 1.043 159 I CB 2.349 40.148 38.000 -0.335 0.000 1.239 159 I HN 0.520 nan 8.210 nan 0.000 0.420 160 E N 4.259 124.149 120.200 -0.518 0.000 2.092 160 E HA 0.414 4.764 4.350 -0.000 0.000 0.271 160 E C -0.927 175.535 176.600 -0.231 0.000 0.919 160 E CA -0.294 55.887 56.400 -0.365 0.000 0.760 160 E CB 1.514 31.141 29.700 -0.121 0.000 1.106 160 E HN 0.671 nan 8.360 nan 0.000 0.408 161 S N 2.110 117.666 115.700 -0.241 0.000 2.648 161 S HA 0.625 5.095 4.470 -0.000 0.000 0.305 161 S C -0.484 174.028 174.600 -0.147 0.000 1.094 161 S CA -0.807 57.289 58.200 -0.173 0.000 0.983 161 S CB 2.032 65.125 63.200 -0.179 0.000 1.101 161 S HN 0.214 nan 8.310 nan 0.000 0.514 162 S N -0.065 115.562 115.700 -0.122 0.000 2.779 162 S HA 0.607 5.077 4.470 -0.000 0.000 0.293 162 S C 0.655 175.168 174.600 -0.145 0.000 1.150 162 S CA -0.202 57.914 58.200 -0.140 0.000 1.057 162 S CB 0.828 63.939 63.200 -0.148 0.000 1.021 162 S HN 1.191 nan 8.310 nan 0.000 0.485 163 A N 4.937 127.674 122.820 -0.139 0.000 1.969 163 A HA -0.011 4.308 4.320 -0.000 0.000 0.218 163 A C 1.970 179.326 177.584 -0.380 0.000 1.169 163 A CA 1.626 53.600 52.037 -0.105 0.000 0.635 163 A CB -0.439 18.594 19.000 0.055 0.000 0.810 163 A HN 0.828 nan 8.150 nan 0.000 0.445 164 K N -0.606 119.329 120.400 -0.775 0.000 2.026 164 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 164 K C 1.545 177.794 176.600 -0.585 0.000 1.048 164 K CA 1.805 57.284 56.287 -1.348 0.000 0.929 164 K CB -0.156 31.708 32.500 -1.060 0.000 0.713 164 K HN 0.420 nan 8.250 nan 0.000 0.439 165 N N 0.389 118.890 118.700 -0.331 0.000 2.236 165 N HA -0.036 4.704 4.740 -0.000 0.000 0.196 165 N C -0.953 174.493 175.510 -0.107 0.000 1.114 165 N CA 0.473 53.417 53.050 -0.177 0.000 0.859 165 N CB 0.453 38.860 38.487 -0.133 0.000 0.982 165 N HN 0.191 nan 8.380 nan 0.000 0.493 166 D N 0.304 120.643 120.400 -0.102 0.000 2.746 166 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 166 D C -1.509 174.777 176.300 -0.024 0.000 1.129 166 D CA 0.548 54.529 54.000 -0.031 0.000 0.691 166 D CB -1.228 39.571 40.800 -0.000 0.000 1.077 166 D HN 0.280 nan 8.370 nan 0.000 0.432 167 D N 1.540 121.910 120.400 -0.050 0.000 2.365 167 D HA 0.188 4.827 4.640 -0.000 0.000 0.237 167 D C 0.746 177.020 176.300 -0.043 0.000 1.190 167 D CA -0.248 53.724 54.000 -0.046 0.000 0.867 167 D CB 0.275 41.036 40.800 -0.064 0.000 1.050 167 D HN 0.200 nan 8.370 nan 0.000 0.491 168 N N 1.684 120.372 118.700 -0.020 0.000 2.714 168 N HA -0.154 4.586 4.740 -0.000 0.000 0.253 168 N C 0.761 176.257 175.510 -0.023 0.000 1.024 168 N CA 0.190 53.228 53.050 -0.021 0.000 0.726 168 N CB -0.941 37.511 38.487 -0.058 0.000 0.908 168 N HN 0.250 nan 8.380 nan 0.000 0.542 169 V N 0.063 119.998 119.914 0.035 0.000 2.492 169 V HA -0.058 4.061 4.120 -0.000 0.000 0.241 169 V C 2.010 178.181 176.094 0.128 0.000 1.041 169 V CA 1.057 63.400 62.300 0.070 0.000 1.057 169 V CB -0.057 31.848 31.823 0.136 0.000 0.711 169 V HN 0.380 nan 8.190 nan 0.000 0.468 170 N N 0.593 119.427 118.700 0.224 0.000 2.061 170 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 170 N C 1.849 177.553 175.510 0.324 0.000 1.030 170 N CA 1.846 55.111 53.050 0.358 0.000 0.856 170 N CB -0.369 38.432 38.487 0.523 0.000 1.023 170 N HN 0.620 nan 8.380 nan 0.000 0.424 171 E N 0.852 121.174 120.200 0.203 0.000 2.130 171 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 171 E C 1.998 178.604 176.600 0.010 0.000 0.998 171 E CA 0.793 57.271 56.400 0.129 0.000 0.806 171 E CB -0.104 29.618 29.700 0.036 0.000 0.738 171 E HN 0.337 nan 8.360 nan 0.000 0.459 172 I N -0.117 120.369 120.570 -0.139 0.000 2.118 172 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 172 I C 1.998 177.838 176.117 -0.461 0.000 1.070 172 I CA 1.435 62.509 61.300 -0.377 0.000 1.327 172 I CB -0.327 37.281 38.000 -0.654 0.000 1.034 172 I HN 0.144 nan 8.210 nan 0.000 0.405 173 F N -0.352 119.354 119.950 -0.407 0.000 2.234 173 F HA -0.066 4.460 4.527 -0.000 0.000 0.296 173 F C 2.153 177.739 175.800 -0.357 0.000 1.089 173 F CA 1.153 58.825 58.000 -0.548 0.000 1.343 173 F CB -0.708 37.531 39.000 -1.267 0.000 1.040 173 F HN -0.108 nan 8.300 nan 0.000 0.498 174 F N -0.017 119.942 119.950 0.015 0.000 2.146 174 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 174 F C 2.510 178.315 175.800 0.008 0.000 1.096 174 F CA 1.621 59.648 58.000 0.046 0.000 1.275 174 F CB -1.257 37.778 39.000 0.057 0.000 1.008 174 F HN -0.187 nan 8.300 nan 0.000 0.480 175 T N 0.576 115.214 114.554 0.140 0.000 2.720 175 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 175 T C 1.900 176.616 174.700 0.026 0.000 1.037 175 T CA 1.340 63.477 62.100 0.061 0.000 1.144 175 T CB -0.468 68.405 68.868 0.007 0.000 0.864 175 T HN 0.052 nan 8.240 nan 0.000 0.444 176 L N 1.275 122.485 121.223 -0.023 0.000 2.072 176 L HA 0.233 4.573 4.340 -0.000 0.000 0.205 176 L C 2.611 179.489 176.870 0.013 0.000 1.079 176 L CA 1.763 56.587 54.840 -0.028 0.000 0.752 176 L CB -1.247 40.757 42.059 -0.091 0.000 0.906 176 L HN 0.208 nan 8.230 nan 0.000 0.436 177 A N -0.678 122.160 122.820 0.030 0.000 1.908 177 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 177 A C 2.467 180.093 177.584 0.069 0.000 1.181 177 A CA 2.012 54.081 52.037 0.054 0.000 0.627 177 A CB -0.602 18.435 19.000 0.061 0.000 0.818 177 A HN 0.460 nan 8.150 nan 0.000 0.445 178 K N -0.407 120.045 120.400 0.087 0.000 2.025 178 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 178 K C 1.957 178.590 176.600 0.055 0.000 1.049 178 K CA 1.232 57.569 56.287 0.083 0.000 0.933 178 K CB -0.314 32.242 32.500 0.094 0.000 0.714 178 K HN 0.513 nan 8.250 nan 0.000 0.438 179 L N 0.807 122.057 121.223 0.045 0.000 2.079 179 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 179 L C 2.413 179.302 176.870 0.030 0.000 1.081 179 L CA 1.124 55.984 54.840 0.034 0.000 0.752 179 L CB -0.326 41.750 42.059 0.030 0.000 0.896 179 L HN 0.215 nan 8.230 nan 0.000 0.433 180 I N -0.754 119.834 120.570 0.030 0.000 2.252 180 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 180 I C 2.629 178.762 176.117 0.026 0.000 1.102 180 I CA 0.973 62.288 61.300 0.025 0.000 1.385 180 I CB -0.081 37.933 38.000 0.023 0.000 1.064 180 I HN 0.275 nan 8.210 nan 0.000 0.414 181 Q N 1.009 120.829 119.800 0.034 0.000 2.172 181 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 181 Q C 1.926 177.944 176.000 0.029 0.000 0.964 181 Q CA 1.517 57.340 55.803 0.034 0.000 0.855 181 Q CB -0.079 28.686 28.738 0.044 0.000 0.918 181 Q HN 0.386 nan 8.270 nan 0.000 0.444 182 E N -0.200 120.018 120.200 0.030 0.000 2.070 182 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 182 E C 1.745 178.357 176.600 0.021 0.000 1.004 182 E CA 1.366 57.781 56.400 0.026 0.000 0.805 182 E CB 0.049 29.765 29.700 0.027 0.000 0.744 182 E HN 0.232 nan 8.360 nan 0.000 0.451 183 K N -0.057 120.355 120.400 0.020 0.000 2.103 183 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 183 K C 2.098 178.706 176.600 0.013 0.000 1.052 183 K CA 0.761 57.057 56.287 0.015 0.000 0.945 183 K CB 0.018 32.526 32.500 0.014 0.000 0.722 183 K HN 0.113 nan 8.250 nan 0.000 0.443 184 I N 1.342 121.920 120.570 0.014 0.000 2.179 184 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 184 I C 1.658 177.783 176.117 0.013 0.000 1.088 184 I CA 1.293 62.600 61.300 0.012 0.000 1.357 184 I CB -0.207 37.802 38.000 0.014 0.000 1.051 184 I HN 0.125 nan 8.210 nan 0.000 0.409 185 D N 0.173 120.583 120.400 0.016 0.000 2.178 185 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 185 D C 2.268 178.576 176.300 0.013 0.000 0.974 185 D CA 1.639 55.648 54.000 0.015 0.000 0.841 185 D CB -0.120 40.691 40.800 0.018 0.000 0.953 185 D HN 0.336 nan 8.370 nan 0.000 0.478 186 S N -0.576 115.132 115.700 0.013 0.000 2.593 186 S HA 0.038 4.508 4.470 -0.000 0.000 0.217 186 S C 1.218 175.823 174.600 0.009 0.000 0.966 186 S CA 0.029 58.235 58.200 0.011 0.000 0.914 186 S CB 0.049 63.256 63.200 0.012 0.000 0.776 186 S HN -0.043 nan 8.310 nan 0.000 0.523 187 N N 1.181 119.886 118.700 0.008 0.000 2.205 187 N HA 0.258 4.998 4.740 -0.000 0.000 0.201 187 N C -0.559 174.954 175.510 0.006 0.000 1.128 187 N CA 0.003 53.056 53.050 0.006 0.000 0.867 187 N CB 0.330 38.820 38.487 0.005 0.000 0.996 187 N HN 0.441 nan 8.380 nan 0.000 0.503 188 K N 0.875 121.279 120.400 0.007 0.000 2.322 188 K HA 0.177 4.497 4.320 -0.000 0.000 0.283 188 K C -0.052 176.551 176.600 0.005 0.000 1.042 188 K CA -0.219 56.071 56.287 0.006 0.000 0.958 188 K CB 1.131 33.636 32.500 0.007 0.000 0.984 188 K HN 0.051 nan 8.250 nan 0.000 0.473 189 L N 3.052 124.278 121.223 0.004 0.000 2.485 189 L HA 0.045 4.384 4.340 -0.000 0.000 0.275 189 L C 0.200 177.072 176.870 0.004 0.000 1.207 189 L CA -0.431 54.411 54.840 0.004 0.000 0.855 189 L CB 0.309 42.370 42.059 0.003 0.000 1.114 189 L HN 0.295 nan 8.230 nan 0.000 0.485 190 V N 1.892 121.809 119.914 0.004 0.000 2.530 190 V HA 0.168 4.288 4.120 -0.000 0.000 0.282 190 V C 1.025 177.121 176.094 0.004 0.000 1.048 190 V CA -0.359 61.944 62.300 0.005 0.000 0.997 190 V CB 1.278 33.104 31.823 0.005 0.000 0.987 190 V HN 0.932 nan 8.190 nan 0.000 0.477 191 G N 3.668 112.471 108.800 0.004 0.000 2.916 191 G HA2 0.304 4.264 3.960 -0.000 0.000 0.280 191 G HA3 0.304 4.264 3.960 -0.000 0.000 0.280 191 G C 0.798 175.700 174.900 0.004 0.000 0.758 191 G CA -0.226 44.876 45.100 0.004 0.000 1.993 191 G HN 0.596 nan 8.290 nan 0.000 0.564 192 V N 2.847 122.763 119.914 0.003 0.000 2.358 192 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 192 V C 3.057 179.153 176.094 0.003 0.000 1.047 192 V CA 2.099 64.401 62.300 0.003 0.000 1.035 192 V CB -1.027 30.797 31.823 0.003 0.000 0.658 192 V HN 0.556 nan 8.190 nan 0.000 0.452 193 G N 1.042 109.844 108.800 0.003 0.000 2.777 193 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 193 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 193 G C 0.845 175.747 174.900 0.003 0.000 1.295 193 G CA 1.016 46.118 45.100 0.003 0.000 0.800 193 G HN 0.511 nan 8.290 nan 0.000 0.637 194 N N 0.000 118.702 118.700 0.003 0.000 1.763 194 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 194 N CA 0.000 53.052 53.050 0.003 0.000 0.885 194 N CB 0.000 38.489 38.487 0.003 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667