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 2a1t_1_S DATA FIRST_RESID 3 DATA SEQUENCE ELRVLVAVKR VIDYAVKIRV KPDRTGVVTD GVKHSMNPFC EIAVEEAVRL DATA SEQUENCE KEKKLVKEVI AVSCGPAQCQ ETIRTALAMG ADRGIHVEVP PAEAERLGPL DATA SEQUENCE QVARVLAKLA EKEKVDLVLL GKQAIDDDCN QTGQMTAGFL DWPQGTFASQ DATA SEQUENCE VTLEGDKLKV ERAIDGGLET LRLKLPAVVT ADLRLNEPRY ATLPNIMKAK DATA SEQUENCE KKKIEVIKPG DLGVDLTSKL SVISVEDPPX XXXXXXXXTT EDLVAKLK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.594 176.600 -0.011 0.000 1.382 3 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 3 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 4 L N 0.214 121.430 121.223 -0.011 0.000 2.468 4 L HA 0.955 5.295 4.340 0.000 0.000 0.254 4 L C 1.180 178.050 176.870 0.001 0.000 1.171 4 L CA -0.843 53.990 54.840 -0.012 0.000 0.809 4 L CB 0.997 43.045 42.059 -0.017 0.000 1.155 4 L HN 0.889 nan 8.230 nan 0.000 0.473 5 R N 0.686 121.190 120.500 0.007 0.000 2.437 5 R HA 0.693 5.033 4.340 0.000 0.000 0.310 5 R C -1.060 175.263 176.300 0.038 0.000 0.955 5 R CA -0.540 55.574 56.100 0.024 0.000 0.851 5 R CB 1.171 31.489 30.300 0.030 0.000 1.161 5 R HN 0.431 nan 8.270 nan 0.000 0.446 6 V N 2.280 122.220 119.914 0.043 0.000 2.628 6 V HA 0.662 4.782 4.120 0.000 0.000 0.306 6 V C -0.733 175.399 176.094 0.063 0.000 1.045 6 V CA -1.066 61.267 62.300 0.055 0.000 0.905 6 V CB 1.762 33.611 31.823 0.043 0.000 0.997 6 V HN 0.770 nan 8.190 nan 0.000 0.436 7 L N 5.151 126.422 121.223 0.080 0.000 2.345 7 L HA 0.652 4.992 4.340 0.000 0.000 0.274 7 L C -0.604 176.305 176.870 0.066 0.000 0.999 7 L CA -0.007 54.877 54.840 0.073 0.000 0.849 7 L CB 1.559 43.669 42.059 0.085 0.000 1.220 7 L HN 0.505 nan 8.230 nan 0.000 0.422 8 V N 4.234 124.181 119.914 0.055 0.000 2.427 8 V HA 0.741 4.861 4.120 0.000 0.000 0.286 8 V C 0.525 176.649 176.094 0.050 0.000 1.034 8 V CA -0.564 61.767 62.300 0.052 0.000 0.893 8 V CB 1.268 33.119 31.823 0.046 0.000 0.982 8 V HN 0.861 nan 8.190 nan 0.000 0.452 9 A N 5.045 127.894 122.820 0.049 0.000 2.276 9 A HA 0.752 5.072 4.320 0.000 0.000 0.300 9 A C -0.244 177.372 177.584 0.052 0.000 1.235 9 A CA -0.434 51.632 52.037 0.048 0.000 0.867 9 A CB 0.769 19.794 19.000 0.042 0.000 1.137 9 A HN 1.381 nan 8.150 nan 0.000 0.527 10 V N 0.508 120.453 119.914 0.052 0.000 2.588 10 V HA 0.693 4.813 4.120 0.000 0.000 0.304 10 V C -0.480 175.647 176.094 0.056 0.000 1.042 10 V CA -0.900 61.431 62.300 0.053 0.000 0.877 10 V CB 1.469 33.319 31.823 0.044 0.000 0.996 10 V HN 0.844 nan 8.190 nan 0.000 0.425 11 K N 3.579 124.016 120.400 0.061 0.000 2.244 11 K HA 0.508 4.828 4.320 0.000 0.000 0.260 11 K C -0.383 176.260 176.600 0.072 0.000 0.951 11 K CA -0.849 55.477 56.287 0.065 0.000 0.826 11 K CB 1.793 34.332 32.500 0.065 0.000 1.108 11 K HN 0.917 nan 8.250 nan 0.000 0.433 12 R N 3.955 124.504 120.500 0.082 0.000 2.242 12 R HA 0.163 4.504 4.340 0.000 0.000 0.334 12 R C -0.258 176.137 176.300 0.159 0.000 1.071 12 R CA -0.346 55.822 56.100 0.113 0.000 0.922 12 R CB 0.233 30.592 30.300 0.098 0.000 1.023 12 R HN 0.467 nan 8.270 nan 0.000 0.458 13 V N 1.982 121.965 119.914 0.116 0.000 3.181 13 V HA 0.563 4.683 4.120 0.000 0.000 0.314 13 V C -0.271 175.710 176.094 -0.188 0.000 1.173 13 V CA -1.216 61.099 62.300 0.025 0.000 1.052 13 V CB 1.575 33.412 31.823 0.023 0.000 1.123 13 V HN 0.514 nan 8.190 nan 0.000 0.454 14 I N 2.644 123.007 120.570 -0.345 0.000 2.347 14 I HA 0.228 4.398 4.170 0.000 0.000 0.294 14 I C 0.677 176.686 176.117 -0.181 0.000 1.090 14 I CA 0.296 61.274 61.300 -0.536 0.000 1.314 14 I CB -0.333 37.438 38.000 -0.382 0.000 1.423 14 I HN 0.728 nan 8.210 nan 0.000 0.503 15 D N 5.338 125.674 120.400 -0.107 0.000 2.877 15 D HA -0.254 4.386 4.640 0.000 0.000 0.220 15 D C 1.148 177.486 176.300 0.063 0.000 1.089 15 D CA 0.546 54.568 54.000 0.036 0.000 0.811 15 D CB 0.603 41.419 40.800 0.026 0.000 1.162 15 D HN 0.599 nan 8.370 nan 0.000 0.513 16 Y N 3.478 123.751 120.300 -0.045 0.000 2.256 16 Y HA -0.103 4.447 4.550 0.000 0.000 0.288 16 Y C 1.824 177.705 175.900 -0.030 0.000 1.155 16 Y CA 1.202 59.280 58.100 -0.036 0.000 1.203 16 Y CB -0.804 37.638 38.460 -0.030 0.000 0.980 16 Y HN 0.323 nan 8.280 nan 0.000 0.530 17 A N 1.106 123.486 122.820 -0.733 0.000 2.167 17 A HA 0.179 4.499 4.320 0.000 0.000 0.214 17 A C 1.099 178.516 177.584 -0.278 0.000 1.151 17 A CA 0.363 52.005 52.037 -0.658 0.000 0.735 17 A CB -0.996 17.641 19.000 -0.606 0.000 0.802 17 A HN 0.200 nan 8.150 nan 0.000 0.467 18 V N 1.187 120.999 119.914 -0.171 0.000 3.032 18 V HA 0.025 4.145 4.120 0.000 0.000 0.307 18 V C 0.318 176.356 176.094 -0.093 0.000 1.097 18 V CA 0.319 62.559 62.300 -0.100 0.000 1.191 18 V CB 0.645 32.427 31.823 -0.069 0.000 0.964 18 V HN 0.291 nan 8.190 nan 0.000 0.494 19 K N 4.290 124.651 120.400 -0.064 0.000 2.404 19 K HA 0.391 4.711 4.320 0.000 0.000 0.257 19 K C -0.378 176.204 176.600 -0.031 0.000 1.026 19 K CA -0.494 55.764 56.287 -0.048 0.000 0.951 19 K CB 1.291 33.765 32.500 -0.044 0.000 1.203 19 K HN 0.651 nan 8.250 nan 0.000 0.446 20 I N -0.504 120.050 120.570 -0.026 0.000 2.882 20 I HA 0.438 4.608 4.170 0.000 0.000 0.286 20 I C 0.139 176.250 176.117 -0.009 0.000 1.139 20 I CA 0.031 61.321 61.300 -0.017 0.000 1.379 20 I CB 0.759 38.750 38.000 -0.015 0.000 1.410 20 I HN 0.508 nan 8.210 nan 0.000 0.594 21 R N 4.767 125.265 120.500 -0.003 0.000 2.564 21 R HA 0.719 5.059 4.340 0.000 0.000 0.284 21 R C -1.397 174.905 176.300 0.004 0.000 1.031 21 R CA -0.383 55.717 56.100 -0.000 0.000 0.904 21 R CB 0.664 30.964 30.300 0.000 0.000 1.199 21 R HN 0.831 nan 8.270 nan 0.000 0.443 22 V N 3.643 123.560 119.914 0.004 0.000 2.637 22 V HA 0.202 4.322 4.120 0.000 0.000 0.296 22 V C 0.562 176.660 176.094 0.007 0.000 1.046 22 V CA -0.224 62.079 62.300 0.006 0.000 1.066 22 V CB 1.146 32.971 31.823 0.004 0.000 0.968 22 V HN 0.892 nan 8.190 nan 0.000 0.483 23 K N 7.970 128.375 120.400 0.009 0.000 2.485 23 K HA 0.091 4.412 4.320 0.000 0.000 0.277 23 K C -1.377 175.227 176.600 0.007 0.000 0.990 23 K CA -0.823 55.470 56.287 0.010 0.000 0.994 23 K CB 0.739 33.245 32.500 0.011 0.000 0.906 23 K HN 0.527 nan 8.250 nan 0.000 0.488 24 P HA -0.210 nan 4.420 nan 0.000 0.213 24 P C 0.493 177.796 177.300 0.005 0.000 1.170 24 P CA 1.538 64.641 63.100 0.005 0.000 0.898 24 P CB -0.132 31.571 31.700 0.005 0.000 0.787 25 D N -0.740 119.663 120.400 0.006 0.000 2.407 25 D HA -0.129 4.511 4.640 0.000 0.000 0.234 25 D C 0.926 177.230 176.300 0.006 0.000 1.029 25 D CA 1.162 55.165 54.000 0.006 0.000 0.937 25 D CB -0.967 39.836 40.800 0.006 0.000 0.882 25 D HN 0.135 nan 8.370 nan 0.000 0.531 26 R N -0.116 120.387 120.500 0.006 0.000 3.826 26 R HA -0.251 4.089 4.340 0.000 0.000 0.295 26 R C 1.598 177.903 176.300 0.007 0.000 1.200 26 R CA 2.030 58.133 56.100 0.006 0.000 0.818 26 R CB -3.482 26.821 30.300 0.005 0.000 1.216 26 R HN 0.714 nan 8.270 nan 0.000 0.513 27 T N -5.023 109.536 114.554 0.008 0.000 2.985 27 T HA 0.430 4.780 4.350 0.000 0.000 0.266 27 T C 1.384 176.091 174.700 0.011 0.000 1.076 27 T CA 1.288 63.394 62.100 0.009 0.000 1.135 27 T CB 0.464 69.338 68.868 0.010 0.000 0.890 27 T HN 2.041 nan 8.240 nan 0.000 0.480 28 G N 0.534 109.341 108.800 0.012 0.000 2.428 28 G HA2 0.469 4.429 3.960 0.000 0.000 0.305 28 G HA3 0.469 4.429 3.960 0.000 0.000 0.305 28 G C -1.001 173.908 174.900 0.014 0.000 1.260 28 G CA -0.325 44.784 45.100 0.014 0.000 0.853 28 G HN 0.716 nan 8.290 nan 0.000 0.480 29 V N -1.633 118.291 119.914 0.017 0.000 3.109 29 V HA 0.819 4.939 4.120 0.000 0.000 0.317 29 V C 0.396 176.503 176.094 0.023 0.000 1.074 29 V CA -0.973 61.337 62.300 0.016 0.000 1.033 29 V CB 1.435 33.266 31.823 0.014 0.000 1.111 29 V HN 0.758 nan 8.190 nan 0.000 0.458 30 V N 1.807 121.734 119.914 0.022 0.000 2.455 30 V HA 0.420 4.540 4.120 0.000 0.000 0.273 30 V C 0.871 176.993 176.094 0.046 0.000 1.045 30 V CA 0.865 63.182 62.300 0.028 0.000 0.976 30 V CB 0.563 32.399 31.823 0.021 0.000 0.993 30 V HN 1.156 nan 8.190 nan 0.000 0.475 31 T N 2.649 117.241 114.554 0.063 0.000 3.823 31 T HA 0.328 4.678 4.350 0.000 0.000 0.261 31 T C -0.733 174.027 174.700 0.101 0.000 0.983 31 T CA -0.427 61.741 62.100 0.112 0.000 1.151 31 T CB -0.485 68.453 68.868 0.116 0.000 1.062 31 T HN 0.749 nan 8.240 nan 0.000 0.542 32 D N -0.573 119.870 120.400 0.072 0.000 2.879 32 D HA 0.601 5.241 4.640 0.000 0.000 0.236 32 D C 1.166 177.488 176.300 0.037 0.000 1.171 32 D CA 0.298 54.320 54.000 0.036 0.000 0.868 32 D CB 1.474 42.286 40.800 0.020 0.000 1.598 32 D HN 0.216 nan 8.370 nan 0.000 0.497 33 G N 0.547 109.356 108.800 0.015 0.000 2.216 33 G HA2 -0.304 3.656 3.960 0.000 0.000 0.269 33 G HA3 -0.304 3.656 3.960 0.000 0.000 0.269 33 G C 0.433 175.366 174.900 0.055 0.000 0.981 33 G CA 0.594 45.706 45.100 0.020 0.000 0.658 33 G HN 0.510 nan 8.290 nan 0.000 0.539 34 V N 1.304 121.282 119.914 0.107 0.000 2.521 34 V HA 0.256 4.376 4.120 0.000 0.000 0.286 34 V C 1.143 177.383 176.094 0.244 0.000 1.034 34 V CA -0.026 62.361 62.300 0.144 0.000 1.045 34 V CB 1.396 33.313 31.823 0.156 0.000 0.974 34 V HN 0.492 nan 8.190 nan 0.000 0.480 35 K N 3.590 124.079 120.400 0.147 0.000 2.489 35 K HA 0.056 4.376 4.320 0.000 0.000 0.278 35 K C -0.464 176.286 176.600 0.251 0.000 1.000 35 K CA 0.176 56.562 56.287 0.165 0.000 1.012 35 K CB 0.189 32.734 32.500 0.075 0.000 0.903 35 K HN 0.792 nan 8.250 nan 0.000 0.485 36 H N 0.182 119.263 119.070 0.019 0.000 2.812 36 H HA 0.577 5.133 4.556 0.000 0.000 0.355 36 H C -0.620 174.726 175.328 0.031 0.000 1.207 36 H CA -0.612 55.452 56.048 0.027 0.000 1.217 36 H CB 2.156 31.930 29.762 0.020 0.000 1.874 36 H HN 0.732 nan 8.280 nan 0.000 0.581 37 S N -0.528 115.264 115.700 0.152 0.000 2.755 37 S HA 0.259 4.729 4.470 0.000 0.000 0.286 37 S C -1.052 173.595 174.600 0.079 0.000 1.207 37 S CA -0.969 57.288 58.200 0.095 0.000 0.892 37 S CB 1.310 64.557 63.200 0.080 0.000 1.240 37 S HN 0.560 nan 8.310 nan 0.000 0.525 38 M N 3.179 122.811 119.600 0.052 0.000 2.120 38 M HA 0.257 4.737 4.480 0.000 0.000 0.354 38 M C 0.088 176.407 176.300 0.033 0.000 1.287 38 M CA -0.239 55.086 55.300 0.042 0.000 1.103 38 M CB 0.245 32.861 32.600 0.027 0.000 1.623 38 M HN 0.765 nan 8.290 nan 0.000 0.471 39 N N 6.559 125.291 118.700 0.053 0.000 2.217 39 N HA -0.046 4.694 4.740 0.000 0.000 0.268 39 N C -2.004 173.527 175.510 0.034 0.000 1.290 39 N CA -0.646 52.444 53.050 0.067 0.000 0.831 39 N CB 0.810 39.366 38.487 0.114 0.000 1.057 39 N HN 0.448 nan 8.380 nan 0.000 0.481 40 P HA -0.075 nan 4.420 nan 0.000 0.226 40 P C 0.342 177.488 177.300 -0.257 0.000 1.146 40 P CA 1.082 64.053 63.100 -0.214 0.000 0.773 40 P CB 0.030 31.487 31.700 -0.405 0.000 0.772 41 F N -1.471 118.445 119.950 -0.057 0.000 2.335 41 F HA -0.071 4.456 4.527 0.000 0.000 0.296 41 F C 2.323 178.113 175.800 -0.017 0.000 1.091 41 F CA 0.673 58.652 58.000 -0.034 0.000 1.399 41 F CB -1.221 37.768 39.000 -0.019 0.000 1.067 41 F HN -0.052 nan 8.300 nan 0.000 0.520 42 C N 0.259 119.659 119.300 0.168 0.000 2.425 42 C HA -0.155 4.305 4.460 0.000 0.000 0.277 42 C C 2.571 177.588 174.990 0.044 0.000 1.280 42 C CA 0.796 59.871 59.018 0.095 0.000 1.744 42 C CB -1.061 26.726 27.740 0.078 0.000 1.989 42 C HN 0.473 nan 8.230 nan 0.000 0.491 43 E N 0.959 121.161 120.200 0.003 0.000 2.085 43 E HA -0.176 4.174 4.350 0.000 0.000 0.194 43 E C 1.892 178.474 176.600 -0.030 0.000 0.994 43 E CA 1.244 57.625 56.400 -0.032 0.000 0.801 43 E CB -0.231 29.418 29.700 -0.084 0.000 0.743 43 E HN 0.693 nan 8.360 nan 0.000 0.453 44 I N 0.934 121.487 120.570 -0.029 0.000 2.546 44 I HA -0.180 3.990 4.170 0.000 0.000 0.255 44 I C 2.484 178.615 176.117 0.023 0.000 1.163 44 I CA 0.632 61.922 61.300 -0.017 0.000 1.457 44 I CB -0.212 37.778 38.000 -0.016 0.000 1.092 44 I HN 0.044 nan 8.210 nan 0.000 0.434 45 A N 0.684 123.532 122.820 0.047 0.000 1.874 45 A HA -0.083 4.237 4.320 0.000 0.000 0.214 45 A C 2.403 180.009 177.584 0.037 0.000 1.189 45 A CA 1.200 53.270 52.037 0.054 0.000 0.615 45 A CB -0.866 18.176 19.000 0.071 0.000 0.830 45 A HN 0.175 nan 8.150 nan 0.000 0.443 46 V N 0.554 120.486 119.914 0.031 0.000 2.324 46 V HA -0.293 3.827 4.120 0.000 0.000 0.250 46 V C 2.587 178.691 176.094 0.016 0.000 1.060 46 V CA 2.522 64.836 62.300 0.024 0.000 1.042 46 V CB -0.890 30.944 31.823 0.018 0.000 0.650 46 V HN 0.729 nan 8.190 nan 0.000 0.450 47 E N 0.549 120.753 120.200 0.007 0.000 2.118 47 E HA -0.250 4.100 4.350 0.000 0.000 0.195 47 E C 2.053 178.658 176.600 0.009 0.000 0.992 47 E CA 1.704 58.104 56.400 0.001 0.000 0.804 47 E CB -0.208 29.484 29.700 -0.014 0.000 0.741 47 E HN 0.610 nan 8.360 nan 0.000 0.458 48 E N -0.447 119.762 120.200 0.016 0.000 2.122 48 E HA 0.114 4.464 4.350 0.000 0.000 0.190 48 E C 1.803 178.415 176.600 0.020 0.000 0.977 48 E CA 1.104 57.515 56.400 0.018 0.000 0.820 48 E CB -0.451 29.264 29.700 0.025 0.000 0.770 48 E HN 0.295 nan 8.360 nan 0.000 0.462 49 A N 0.151 122.986 122.820 0.024 0.000 1.892 49 A HA -0.203 4.117 4.320 0.000 0.000 0.218 49 A C 2.434 180.030 177.584 0.020 0.000 1.188 49 A CA 1.955 54.007 52.037 0.025 0.000 0.631 49 A CB -0.903 18.115 19.000 0.030 0.000 0.822 49 A HN 0.197 nan 8.150 nan 0.000 0.447 50 V N -0.554 119.370 119.914 0.018 0.000 2.453 50 V HA -0.194 3.926 4.120 0.000 0.000 0.247 50 V C 2.583 178.685 176.094 0.014 0.000 1.048 50 V CA 2.099 64.409 62.300 0.016 0.000 1.049 50 V CB -0.758 31.075 31.823 0.016 0.000 0.672 50 V HN 0.512 nan 8.190 nan 0.000 0.457 51 R N -0.611 119.897 120.500 0.012 0.000 2.148 51 R HA -0.003 4.337 4.340 0.000 0.000 0.223 51 R C 2.210 178.516 176.300 0.010 0.000 1.088 51 R CA 1.007 57.113 56.100 0.010 0.000 0.985 51 R CB -0.247 30.058 30.300 0.009 0.000 0.880 51 R HN 0.413 nan 8.270 nan 0.000 0.451 52 L N 0.685 121.914 121.223 0.011 0.000 2.005 52 L HA -0.175 4.165 4.340 0.000 0.000 0.207 52 L C 2.578 179.453 176.870 0.008 0.000 1.072 52 L CA 1.379 56.224 54.840 0.009 0.000 0.744 52 L CB -0.450 41.615 42.059 0.010 0.000 0.895 52 L HN 0.112 nan 8.230 nan 0.000 0.433 53 K N 0.450 120.856 120.400 0.011 0.000 2.077 53 K HA -0.298 4.022 4.320 0.000 0.000 0.213 53 K C 1.917 178.522 176.600 0.009 0.000 1.051 53 K CA 2.200 58.493 56.287 0.010 0.000 0.929 53 K CB -0.124 32.384 32.500 0.013 0.000 0.715 53 K HN 0.358 nan 8.250 nan 0.000 0.451 54 E N 0.182 120.388 120.200 0.009 0.000 2.077 54 E HA -0.173 4.177 4.350 0.000 0.000 0.193 54 E C 1.660 178.264 176.600 0.007 0.000 0.989 54 E CA 1.355 57.761 56.400 0.009 0.000 0.800 54 E CB 0.064 29.770 29.700 0.010 0.000 0.746 54 E HN 0.293 nan 8.360 nan 0.000 0.452 55 K N 0.509 120.912 120.400 0.006 0.000 2.555 55 K HA -0.027 4.293 4.320 0.000 0.000 0.193 55 K C -0.073 176.528 176.600 0.003 0.000 1.032 55 K CA 0.252 56.541 56.287 0.004 0.000 1.004 55 K CB 0.275 32.777 32.500 0.003 0.000 0.804 55 K HN -0.063 nan 8.250 nan 0.000 0.496 56 K N -0.316 120.086 120.400 0.004 0.000 3.160 56 K HA -0.194 4.127 4.320 0.000 0.000 0.280 56 K C 0.099 176.699 176.600 0.001 0.000 1.154 56 K CA 0.762 57.050 56.287 0.003 0.000 0.822 56 K CB -2.152 30.349 32.500 0.002 0.000 1.239 56 K HN 0.292 nan 8.250 nan 0.000 0.489 57 L N -0.217 121.007 121.223 0.001 0.000 2.628 57 L HA 0.172 4.512 4.340 0.000 0.000 0.229 57 L C 0.324 177.193 176.870 -0.002 0.000 1.137 57 L CA -0.164 54.674 54.840 -0.002 0.000 0.909 57 L CB 0.654 42.711 42.059 -0.003 0.000 1.137 57 L HN -0.113 nan 8.230 nan 0.000 0.470 58 V N -0.486 119.429 119.914 0.002 0.000 2.612 58 V HA 0.030 4.150 4.120 0.000 0.000 0.301 58 V C 0.814 176.912 176.094 0.006 0.000 1.059 58 V CA -0.524 61.778 62.300 0.004 0.000 0.886 58 V CB 2.084 33.912 31.823 0.009 0.000 1.007 58 V HN 0.156 nan 8.190 nan 0.000 0.426 59 K N 3.741 124.144 120.400 0.006 0.000 1.985 59 K HA 0.027 4.347 4.320 0.000 0.000 0.210 59 K C 0.549 177.157 176.600 0.012 0.000 1.047 59 K CA 1.676 57.967 56.287 0.008 0.000 0.932 59 K CB 0.103 32.607 32.500 0.007 0.000 0.716 59 K HN 0.842 nan 8.250 nan 0.000 0.439 60 E N -1.374 118.835 120.200 0.015 0.000 2.410 60 E HA 0.551 4.901 4.350 0.000 0.000 0.269 60 E C -1.840 174.774 176.600 0.023 0.000 0.937 60 E CA -1.052 55.359 56.400 0.019 0.000 0.793 60 E CB 2.733 32.445 29.700 0.021 0.000 1.314 60 E HN 0.117 nan 8.360 nan 0.000 0.447 61 V N 2.742 122.671 119.914 0.026 0.000 2.612 61 V HA 0.371 4.491 4.120 0.000 0.000 0.301 61 V C -0.889 175.224 176.094 0.033 0.000 1.059 61 V CA -0.655 61.663 62.300 0.030 0.000 0.886 61 V CB 1.303 33.143 31.823 0.028 0.000 1.007 61 V HN 0.541 nan 8.190 nan 0.000 0.426 62 I N 3.783 124.376 120.570 0.038 0.000 2.392 62 I HA 0.778 4.948 4.170 0.000 0.000 0.295 62 I C 0.582 176.724 176.117 0.042 0.000 0.985 62 I CA -0.175 61.149 61.300 0.039 0.000 1.221 62 I CB 1.796 39.821 38.000 0.042 0.000 1.366 62 I HN 0.698 nan 8.210 nan 0.000 0.467 63 A N 5.931 128.775 122.820 0.040 0.000 2.312 63 A HA 0.870 5.190 4.320 0.000 0.000 0.326 63 A C -0.489 177.124 177.584 0.048 0.000 1.172 63 A CA -0.523 51.539 52.037 0.042 0.000 0.821 63 A CB 1.194 20.216 19.000 0.036 0.000 1.166 63 A HN 0.868 nan 8.150 nan 0.000 0.493 64 V N -0.289 119.656 119.914 0.052 0.000 2.888 64 V HA 0.917 5.037 4.120 0.000 0.000 0.309 64 V C -0.584 175.550 176.094 0.067 0.000 1.114 64 V CA -0.196 62.140 62.300 0.061 0.000 0.940 64 V CB 1.568 33.423 31.823 0.053 0.000 1.021 64 V HN 1.194 nan 8.190 nan 0.000 0.426 65 S N 2.813 118.568 115.700 0.093 0.000 2.572 65 S HA 0.653 5.123 4.470 0.000 0.000 0.274 65 S C -1.059 173.632 174.600 0.152 0.000 1.150 65 S CA -0.363 57.898 58.200 0.101 0.000 0.944 65 S CB 1.413 64.656 63.200 0.073 0.000 1.071 65 S HN 1.143 nan 8.310 nan 0.000 0.479 66 C N 4.258 123.627 119.300 0.114 0.000 2.264 66 C HA 0.926 5.386 4.460 0.000 0.000 0.322 66 C C 1.010 176.066 174.990 0.111 0.000 1.210 66 C CA 0.247 59.330 59.018 0.109 0.000 1.539 66 C CB -0.483 27.295 27.740 0.064 0.000 2.167 66 C HN 1.114 nan 8.230 nan 0.000 0.463 67 G N 5.141 114.035 108.800 0.158 0.000 2.441 67 G HA2 0.398 4.358 3.960 0.000 0.000 0.225 67 G HA3 0.398 4.358 3.960 0.000 0.000 0.225 67 G C -3.176 171.841 174.900 0.195 0.000 1.200 67 G CA -0.404 44.773 45.100 0.128 0.000 0.947 67 G HN 0.294 nan 8.290 nan 0.000 0.484 68 P HA 0.307 nan 4.420 nan 0.000 0.285 68 P C 0.901 178.290 177.300 0.147 0.000 1.282 68 P CA 1.032 64.200 63.100 0.112 0.000 0.778 68 P CB 0.530 32.244 31.700 0.023 0.000 1.222 69 A N -0.913 121.955 122.820 0.079 0.000 2.206 69 A HA -0.117 4.203 4.320 0.000 0.000 0.211 69 A C 2.047 179.534 177.584 -0.162 0.000 1.158 69 A CA 1.110 53.138 52.037 -0.015 0.000 0.761 69 A CB -0.972 18.060 19.000 0.053 0.000 0.801 69 A HN 0.414 nan 8.150 nan 0.000 0.473 70 Q N -1.192 118.535 119.800 -0.121 0.000 2.311 70 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 70 Q C 1.776 177.692 176.000 -0.140 0.000 0.954 70 Q CA 1.205 56.935 55.803 -0.122 0.000 0.885 70 Q CB -0.769 27.892 28.738 -0.128 0.000 0.963 70 Q HN 0.704 nan 8.270 nan 0.000 0.471 71 C N 1.070 120.261 119.300 -0.182 0.000 2.413 71 C HA -0.128 4.332 4.460 0.000 0.000 0.292 71 C C 2.151 177.006 174.990 -0.225 0.000 1.435 71 C CA 0.490 59.404 59.018 -0.173 0.000 1.791 71 C CB -0.837 26.817 27.740 -0.143 0.000 1.784 71 C HN 0.526 nan 8.230 nan 0.000 0.548 72 Q N 0.638 120.256 119.800 -0.304 0.000 2.172 72 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 72 Q C 2.049 177.994 176.000 -0.091 0.000 0.964 72 Q CA 1.079 56.761 55.803 -0.202 0.000 0.855 72 Q CB -0.204 28.421 28.738 -0.188 0.000 0.918 72 Q HN 0.761 nan 8.270 nan 0.000 0.444 73 E N 0.259 120.414 120.200 -0.075 0.000 2.110 73 E HA -0.136 4.214 4.350 0.000 0.000 0.193 73 E C 1.912 178.502 176.600 -0.016 0.000 0.988 73 E CA 1.526 57.906 56.400 -0.033 0.000 0.804 73 E CB -0.120 29.566 29.700 -0.022 0.000 0.745 73 E HN 0.325 nan 8.360 nan 0.000 0.458 74 T N 1.633 116.176 114.554 -0.019 0.000 2.821 74 T HA -0.074 4.276 4.350 0.000 0.000 0.267 74 T C 2.070 176.772 174.700 0.004 0.000 1.046 74 T CA 0.820 62.921 62.100 0.003 0.000 1.139 74 T CB -0.152 68.722 68.868 0.011 0.000 0.871 74 T HN 0.111 nan 8.240 nan 0.000 0.454 75 I N 0.454 121.019 120.570 -0.009 0.000 2.439 75 I HA -0.083 4.088 4.170 0.000 0.000 0.251 75 I C 2.795 178.917 176.117 0.008 0.000 1.139 75 I CA 0.809 62.112 61.300 0.006 0.000 1.438 75 I CB -0.277 37.727 38.000 0.006 0.000 1.085 75 I HN 0.009 nan 8.210 nan 0.000 0.427 76 R N 0.487 120.988 120.500 0.001 0.000 2.120 76 R HA -0.089 4.251 4.340 0.000 0.000 0.234 76 R C 2.240 178.549 176.300 0.013 0.000 1.123 76 R CA 1.537 57.642 56.100 0.007 0.000 0.975 76 R CB -0.920 29.381 30.300 0.002 0.000 0.866 76 R HN 0.371 nan 8.270 nan 0.000 0.446 77 T N 1.037 115.600 114.554 0.014 0.000 2.701 77 T HA -0.085 4.265 4.350 0.000 0.000 0.263 77 T C 1.965 176.677 174.700 0.020 0.000 1.040 77 T CA 1.490 63.602 62.100 0.020 0.000 1.147 77 T CB -0.287 68.593 68.868 0.020 0.000 0.865 77 T HN 0.331 nan 8.240 nan 0.000 0.426 78 A N 1.336 124.167 122.820 0.019 0.000 1.940 78 A HA -0.038 4.282 4.320 0.000 0.000 0.219 78 A C 2.337 179.934 177.584 0.021 0.000 1.176 78 A CA 1.291 53.340 52.037 0.020 0.000 0.631 78 A CB -0.983 18.031 19.000 0.024 0.000 0.814 78 A HN 0.473 nan 8.150 nan 0.000 0.446 79 L N -0.873 120.363 121.223 0.021 0.000 2.012 79 L HA -0.236 4.104 4.340 0.000 0.000 0.210 79 L C 3.105 179.987 176.870 0.021 0.000 1.073 79 L CA 1.211 56.063 54.840 0.021 0.000 0.748 79 L CB -0.618 41.452 42.059 0.019 0.000 0.891 79 L HN 0.445 nan 8.230 nan 0.000 0.431 80 A N -0.486 122.348 122.820 0.022 0.000 2.024 80 A HA -0.219 4.101 4.320 0.000 0.000 0.220 80 A C 2.235 179.836 177.584 0.029 0.000 1.164 80 A CA 1.756 53.808 52.037 0.026 0.000 0.643 80 A CB -0.477 18.541 19.000 0.029 0.000 0.806 80 A HN 0.421 nan 8.150 nan 0.000 0.451 81 M N -2.216 117.400 119.600 0.026 0.000 2.506 81 M HA 0.137 4.618 4.480 0.000 0.000 0.260 81 M C 1.531 177.845 176.300 0.023 0.000 1.104 81 M CA 1.068 56.383 55.300 0.025 0.000 1.112 81 M CB 0.326 32.936 32.600 0.017 0.000 1.401 81 M HN 0.617 nan 8.290 nan 0.000 0.473 82 G N -0.339 108.474 108.800 0.022 0.000 2.813 82 G HA2 -0.040 3.920 3.960 0.000 0.000 0.194 82 G HA3 -0.040 3.920 3.960 0.000 0.000 0.194 82 G C 0.216 175.128 174.900 0.020 0.000 1.010 82 G CA -0.284 44.828 45.100 0.020 0.000 0.771 82 G HN 0.572 nan 8.290 nan 0.000 0.485 83 A N 0.924 123.757 122.820 0.022 0.000 2.587 83 A HA 0.418 4.738 4.320 0.000 0.000 0.235 83 A C 1.223 178.821 177.584 0.023 0.000 1.044 83 A CA 1.279 53.331 52.037 0.024 0.000 0.754 83 A CB 0.222 19.238 19.000 0.026 0.000 0.968 83 A HN 0.228 nan 8.150 nan 0.000 0.509 84 D N 0.917 121.331 120.400 0.023 0.000 2.183 84 D HA 0.055 4.695 4.640 0.000 0.000 0.205 84 D C 0.694 177.007 176.300 0.022 0.000 0.962 84 D CA 1.401 55.414 54.000 0.021 0.000 0.849 84 D CB 0.098 40.910 40.800 0.021 0.000 0.978 84 D HN 0.801 nan 8.370 nan 0.000 0.488 85 R N -1.271 119.244 120.500 0.026 0.000 2.664 85 R HA 0.637 4.977 4.340 0.000 0.000 0.266 85 R C -0.348 175.971 176.300 0.032 0.000 1.046 85 R CA -1.000 55.116 56.100 0.027 0.000 0.885 85 R CB 0.866 31.181 30.300 0.026 0.000 1.254 85 R HN -0.097 nan 8.270 nan 0.000 0.465 86 G N 1.304 110.125 108.800 0.035 0.000 2.471 86 G HA2 0.749 4.709 3.960 0.000 0.000 0.332 86 G HA3 0.749 4.709 3.960 0.000 0.000 0.332 86 G C -0.795 174.136 174.900 0.052 0.000 1.176 86 G CA -1.057 44.069 45.100 0.043 0.000 0.949 86 G HN 0.448 nan 8.290 nan 0.000 0.488 87 I N 0.417 121.026 120.570 0.064 0.000 2.512 87 I HA 0.255 4.425 4.170 0.000 0.000 0.287 87 I C -0.676 175.516 176.117 0.125 0.000 1.069 87 I CA -0.710 60.634 61.300 0.074 0.000 1.056 87 I CB 2.392 40.422 38.000 0.050 0.000 1.229 87 I HN 0.610 nan 8.210 nan 0.000 0.429 88 H N 6.238 125.316 119.070 0.013 0.000 2.457 88 H HA 0.595 5.151 4.556 0.000 0.000 0.335 88 H C -1.539 173.795 175.328 0.010 0.000 1.115 88 H CA -0.768 55.288 56.048 0.012 0.000 1.219 88 H CB 2.111 31.879 29.762 0.011 0.000 1.471 88 H HN 0.322 nan 8.280 nan 0.000 0.491 89 V N 5.538 125.384 119.914 -0.113 0.000 2.250 89 V HA 0.013 4.133 4.120 0.000 0.000 0.268 89 V C -0.009 175.899 176.094 -0.311 0.000 1.043 89 V CA -0.650 61.525 62.300 -0.208 0.000 0.814 89 V CB 0.546 32.339 31.823 -0.051 0.000 1.072 89 V HN 0.755 nan 8.190 nan 0.000 0.451 90 E N 4.185 124.052 120.200 -0.555 0.000 2.366 90 E HA 0.305 4.655 4.350 0.000 0.000 0.266 90 E C -0.906 175.629 176.600 -0.110 0.000 1.015 90 E CA 0.246 56.425 56.400 -0.369 0.000 0.906 90 E CB 1.082 30.598 29.700 -0.306 0.000 0.979 90 E HN 0.371 nan 8.360 nan 0.000 0.443 91 V N 8.030 127.939 119.914 -0.009 0.000 2.577 91 V HA 0.404 4.524 4.120 0.000 0.000 0.303 91 V C -2.180 173.932 176.094 0.029 0.000 1.042 91 V CA -1.928 60.376 62.300 0.007 0.000 0.872 91 V CB 1.814 33.648 31.823 0.018 0.000 0.998 91 V HN 0.811 nan 8.190 nan 0.000 0.423 92 P HA 0.151 nan 4.420 nan 0.000 0.268 92 P C -2.282 175.032 177.300 0.022 0.000 1.208 92 P CA -1.239 61.873 63.100 0.021 0.000 0.777 92 P CB 0.308 32.015 31.700 0.011 0.000 0.875 93 P HA -0.274 nan 4.420 nan 0.000 0.218 93 P C 1.443 178.754 177.300 0.018 0.000 1.152 93 P CA 2.457 65.567 63.100 0.017 0.000 0.857 93 P CB -0.415 31.290 31.700 0.008 0.000 0.787 94 A N 0.290 123.119 122.820 0.014 0.000 1.849 94 A HA -0.279 4.041 4.320 0.000 0.000 0.216 94 A C 2.138 179.731 177.584 0.014 0.000 1.225 94 A CA 2.316 54.360 52.037 0.012 0.000 0.653 94 A CB -1.580 17.426 19.000 0.009 0.000 0.844 94 A HN 0.138 nan 8.150 nan 0.000 0.453 95 E N -0.153 120.055 120.200 0.012 0.000 2.338 95 E HA 0.102 4.453 4.350 0.000 0.000 0.197 95 E C 2.020 178.631 176.600 0.018 0.000 1.007 95 E CA 0.908 57.316 56.400 0.012 0.000 0.849 95 E CB -0.378 29.326 29.700 0.007 0.000 0.774 95 E HN 0.588 nan 8.360 nan 0.000 0.506 96 A N 1.220 124.054 122.820 0.024 0.000 1.908 96 A HA -0.263 4.057 4.320 0.000 0.000 0.218 96 A C 2.345 179.949 177.584 0.033 0.000 1.181 96 A CA 2.207 54.264 52.037 0.032 0.000 0.627 96 A CB -1.091 17.932 19.000 0.039 0.000 0.818 96 A HN 0.367 nan 8.150 nan 0.000 0.445 97 E N -0.788 119.429 120.200 0.029 0.000 2.085 97 E HA -0.168 4.182 4.350 0.000 0.000 0.194 97 E C 1.943 178.558 176.600 0.025 0.000 0.994 97 E CA 2.170 58.587 56.400 0.029 0.000 0.801 97 E CB -1.109 nan 29.700 nan 0.000 0.743 97 E HN 0.927 nan 8.360 nan 0.000 0.453 98 R N -0.386 120.126 120.500 0.020 0.000 2.978 98 R HA 0.650 4.990 4.340 0.000 0.000 0.298 98 R C 0.357 176.668 176.300 0.018 0.000 1.296 98 R CA 0.225 56.336 56.100 0.017 0.000 1.181 98 R CB -1.055 29.253 30.300 0.013 0.000 1.348 98 R HN 0.391 nan 8.270 nan 0.000 0.585 99 L N -0.481 120.756 121.223 0.023 0.000 2.334 99 L HA 0.940 5.280 4.340 0.000 0.000 0.272 99 L C 0.485 177.371 176.870 0.026 0.000 1.020 99 L CA -0.581 54.274 54.840 0.025 0.000 0.812 99 L CB 2.234 44.310 42.059 0.029 0.000 1.264 99 L HN 0.351 nan 8.230 nan 0.000 0.439 100 G N 2.426 111.243 108.800 0.027 0.000 2.600 100 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 100 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 100 G C -2.712 172.206 174.900 0.031 0.000 1.408 100 G CA -0.461 44.655 45.100 0.026 0.000 0.782 100 G HN 0.370 nan 8.290 nan 0.000 0.482 101 P HA -0.060 nan 4.420 nan 0.000 0.216 101 P C 2.208 179.539 177.300 0.052 0.000 1.150 101 P CA 0.483 63.598 63.100 0.025 0.000 0.837 101 P CB 0.229 31.931 31.700 0.004 0.000 0.786 102 L N -0.140 121.122 121.223 0.066 0.000 1.997 102 L HA -0.275 4.065 4.340 0.000 0.000 0.216 102 L C 2.188 179.146 176.870 0.146 0.000 1.074 102 L CA 2.144 57.063 54.840 0.132 0.000 0.763 102 L CB -1.578 40.542 42.059 0.101 0.000 0.890 102 L HN -0.111 nan 8.230 nan 0.000 0.434 103 Q N -1.173 118.672 119.800 0.075 0.000 2.084 103 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 103 Q C 2.173 178.201 176.000 0.048 0.000 0.978 103 Q CA 1.921 57.749 55.803 0.042 0.000 0.844 103 Q CB -0.492 28.260 28.738 0.023 0.000 0.898 103 Q HN 0.475 nan 8.270 nan 0.000 0.426 104 V N 0.505 120.453 119.914 0.056 0.000 2.307 104 V HA -0.259 3.862 4.120 0.000 0.000 0.245 104 V C 2.169 178.306 176.094 0.072 0.000 1.045 104 V CA 1.686 64.016 62.300 0.050 0.000 1.024 104 V CB -1.239 30.608 31.823 0.042 0.000 0.651 104 V HN 0.421 nan 8.190 nan 0.000 0.449 105 A N 0.093 122.982 122.820 0.114 0.000 1.892 105 A HA -0.282 4.038 4.320 0.000 0.000 0.218 105 A C 2.381 180.130 177.584 0.274 0.000 1.188 105 A CA 2.172 54.307 52.037 0.163 0.000 0.631 105 A CB -0.583 18.494 19.000 0.128 0.000 0.822 105 A HN 0.507 nan 8.150 nan 0.000 0.447 106 R N -0.909 119.741 120.500 0.250 0.000 2.083 106 R HA -0.122 4.218 4.340 0.000 0.000 0.237 106 R C 2.106 178.389 176.300 -0.029 0.000 1.137 106 R CA 1.585 57.667 56.100 -0.030 0.000 0.951 106 R CB -0.774 29.426 30.300 -0.166 0.000 0.851 106 R HN 0.406 nan 8.270 nan 0.000 0.434 107 V N 1.683 121.596 119.914 -0.002 0.000 2.255 107 V HA -0.254 3.866 4.120 0.000 0.000 0.247 107 V C 2.360 178.450 176.094 -0.006 0.000 1.051 107 V CA 1.798 64.092 62.300 -0.011 0.000 1.018 107 V CB -0.391 31.432 31.823 0.001 0.000 0.641 107 V HN 0.299 nan 8.190 nan 0.000 0.445 108 L N -0.294 120.935 121.223 0.010 0.000 2.093 108 L HA -0.117 4.223 4.340 0.000 0.000 0.208 108 L C 2.719 179.564 176.870 -0.041 0.000 1.085 108 L CA 1.374 56.211 54.840 -0.005 0.000 0.755 108 L CB -0.887 41.171 42.059 -0.001 0.000 0.904 108 L HN 0.368 nan 8.230 nan 0.000 0.435 109 A N 0.907 123.708 122.820 -0.031 0.000 1.865 109 A HA -0.266 4.054 4.320 0.000 0.000 0.217 109 A C 2.705 180.234 177.584 -0.092 0.000 1.191 109 A CA 2.666 54.648 52.037 -0.092 0.000 0.623 109 A CB -0.822 18.188 19.000 0.016 0.000 0.826 109 A HN 0.335 nan 8.150 nan 0.000 0.444 110 K N -0.358 120.003 120.400 -0.064 0.000 2.063 110 K HA -0.029 4.291 4.320 0.000 0.000 0.208 110 K C 2.048 178.632 176.600 -0.026 0.000 1.048 110 K CA 1.750 58.006 56.287 -0.051 0.000 0.928 110 K CB -1.182 31.284 32.500 -0.055 0.000 0.713 110 K HN 0.462 nan 8.250 nan 0.000 0.442 111 L N -0.233 120.978 121.223 -0.019 0.000 2.027 111 L HA -0.088 4.252 4.340 0.000 0.000 0.206 111 L C 3.118 180.002 176.870 0.023 0.000 1.074 111 L CA 1.358 56.200 54.840 0.003 0.000 0.745 111 L CB -0.303 41.760 42.059 0.008 0.000 0.898 111 L HN 0.485 nan 8.230 nan 0.000 0.433 112 A N -0.629 122.198 122.820 0.011 0.000 1.877 112 A HA -0.276 4.045 4.320 0.000 0.000 0.216 112 A C 2.238 179.899 177.584 0.129 0.000 1.186 112 A CA 1.910 53.991 52.037 0.074 0.000 0.620 112 A CB -0.608 18.390 19.000 -0.003 0.000 0.822 112 A HN 0.512 nan 8.150 nan 0.000 0.443 113 E N -0.041 120.201 120.200 0.070 0.000 2.023 113 E HA -0.280 4.070 4.350 0.000 0.000 0.196 113 E C 2.099 178.745 176.600 0.077 0.000 1.003 113 E CA 1.650 58.109 56.400 0.099 0.000 0.809 113 E CB -0.259 29.465 29.700 0.041 0.000 0.755 113 E HN 0.545 nan 8.360 nan 0.000 0.449 114 K N -0.065 120.361 120.400 0.043 0.000 2.089 114 K HA -0.179 4.141 4.320 0.000 0.000 0.210 114 K C 1.327 177.953 176.600 0.043 0.000 1.048 114 K CA 1.697 58.004 56.287 0.034 0.000 0.926 114 K CB 0.043 32.554 32.500 0.018 0.000 0.714 114 K HN 0.174 nan 8.250 nan 0.000 0.448 115 E N 0.561 120.794 120.200 0.055 0.000 2.451 115 E HA 0.004 4.354 4.350 0.000 0.000 0.194 115 E C -0.528 176.112 176.600 0.067 0.000 1.027 115 E CA -0.024 56.409 56.400 0.055 0.000 0.914 115 E CB 0.585 30.318 29.700 0.055 0.000 1.054 115 E HN 0.097 nan 8.360 nan 0.000 0.461 116 K N 0.148 120.596 120.400 0.080 0.000 3.177 116 K HA -0.174 4.146 4.320 0.000 0.000 0.266 116 K C 0.099 176.750 176.600 0.085 0.000 0.937 116 K CA 0.585 56.921 56.287 0.081 0.000 0.702 116 K CB -2.105 30.424 32.500 0.049 0.000 1.365 116 K HN 0.231 nan 8.250 nan 0.000 0.466 117 V N -2.788 117.209 119.914 0.139 0.000 2.785 117 V HA 0.326 4.446 4.120 0.000 0.000 0.300 117 V C 1.035 177.184 176.094 0.092 0.000 1.062 117 V CA -0.212 62.167 62.300 0.132 0.000 1.029 117 V CB 1.760 33.686 31.823 0.173 0.000 1.024 117 V HN 0.267 nan 8.190 nan 0.000 0.477 118 D N 1.649 122.048 120.400 -0.002 0.000 2.366 118 D HA 0.251 4.891 4.640 0.000 0.000 0.205 118 D C -0.194 176.009 176.300 -0.162 0.000 1.022 118 D CA 0.703 54.608 54.000 -0.159 0.000 0.868 118 D CB 1.259 41.991 40.800 -0.113 0.000 0.953 118 D HN 0.401 nan 8.370 nan 0.000 0.514 119 L N 0.778 122.040 121.223 0.066 0.000 2.565 119 L HA 0.247 4.588 4.340 0.000 0.000 0.261 119 L C -1.655 175.339 176.870 0.206 0.000 0.932 119 L CA -0.611 54.308 54.840 0.132 0.000 0.878 119 L CB 2.592 44.683 42.059 0.052 0.000 1.333 119 L HN -0.358 nan 8.230 nan 0.000 0.409 120 V N 5.535 125.592 119.914 0.239 0.000 2.444 120 V HA 0.526 4.646 4.120 0.000 0.000 0.294 120 V C -0.399 175.758 176.094 0.105 0.000 1.022 120 V CA -0.489 61.908 62.300 0.161 0.000 0.850 120 V CB 1.792 33.698 31.823 0.139 0.000 0.992 120 V HN 0.550 nan 8.190 nan 0.000 0.426 121 L N 6.295 127.565 121.223 0.078 0.000 2.296 121 L HA 0.658 4.998 4.340 0.000 0.000 0.286 121 L C -0.958 175.946 176.870 0.057 0.000 1.023 121 L CA -0.332 54.546 54.840 0.063 0.000 0.812 121 L CB 1.578 43.672 42.059 0.058 0.000 1.223 121 L HN 0.474 nan 8.230 nan 0.000 0.421 122 L N 2.161 123.417 121.223 0.054 0.000 2.309 122 L HA 0.732 5.072 4.340 0.000 0.000 0.261 122 L C 0.549 177.464 176.870 0.076 0.000 1.021 122 L CA -0.371 54.502 54.840 0.054 0.000 0.823 122 L CB 1.484 43.562 42.059 0.031 0.000 1.366 122 L HN 0.477 nan 8.230 nan 0.000 0.423 123 G N -0.520 108.337 108.800 0.094 0.000 2.539 123 G HA2 0.236 4.196 3.960 0.000 0.000 0.258 123 G HA3 0.236 4.196 3.960 0.000 0.000 0.258 123 G C 0.526 175.436 174.900 0.017 0.000 1.202 123 G CA -0.219 44.972 45.100 0.152 0.000 0.851 123 G HN 0.772 nan 8.290 nan 0.000 0.556 124 K N -0.361 119.996 120.400 -0.070 0.000 2.001 124 K HA -0.133 4.187 4.320 0.000 0.000 0.214 124 K C 1.167 177.550 176.600 -0.361 0.000 1.050 124 K CA 1.927 58.098 56.287 -0.194 0.000 0.934 124 K CB -0.094 32.223 32.500 -0.306 0.000 0.718 124 K HN 0.742 nan 8.250 nan 0.000 0.443 125 Q N -1.464 117.874 119.800 -0.772 0.000 2.626 125 Q HA 0.562 4.902 4.340 0.000 0.000 0.300 125 Q C -1.923 173.893 176.000 -0.306 0.000 0.988 125 Q CA -1.063 54.466 55.803 -0.456 0.000 0.761 125 Q CB 1.683 30.174 28.738 -0.412 0.000 1.494 125 Q HN 0.107 nan 8.270 nan 0.000 0.439 126 A N 1.181 123.936 122.820 -0.109 0.000 2.317 126 A HA 0.533 4.853 4.320 0.000 0.000 0.327 126 A C 0.711 178.311 177.584 0.027 0.000 1.178 126 A CA -0.938 51.106 52.037 0.012 0.000 0.817 126 A CB 0.166 19.178 19.000 0.019 0.000 1.189 126 A HN 0.792 nan 8.150 nan 0.000 0.489 127 I N -0.333 120.287 120.570 0.083 0.000 3.059 127 I HA -0.006 4.164 4.170 0.000 0.000 0.270 127 I C 1.267 177.410 176.117 0.043 0.000 1.238 127 I CA 0.937 62.285 61.300 0.079 0.000 1.478 127 I CB -0.609 37.457 38.000 0.109 0.000 1.097 127 I HN 0.630 nan 8.210 nan 0.000 0.455 128 D N 2.959 123.378 120.400 0.031 0.000 2.077 128 D HA -0.277 4.363 4.640 0.000 0.000 0.197 128 D C 1.465 177.773 176.300 0.014 0.000 0.983 128 D CA 2.020 56.030 54.000 0.017 0.000 0.841 128 D CB -0.911 39.898 40.800 0.016 0.000 0.992 128 D HN 0.604 nan 8.370 nan 0.000 0.450 129 D N -1.431 118.976 120.400 0.012 0.000 2.349 129 D HA -0.022 4.618 4.640 0.000 0.000 0.215 129 D C 0.038 176.335 176.300 -0.005 0.000 1.016 129 D CA 0.031 54.034 54.000 0.006 0.000 0.870 129 D CB -0.409 40.395 40.800 0.008 0.000 0.917 129 D HN -0.003 nan 8.370 nan 0.000 0.524 130 D N -0.903 119.490 120.400 -0.011 0.000 2.792 130 D HA -0.227 4.413 4.640 0.000 0.000 0.231 130 D C 0.863 177.135 176.300 -0.047 0.000 1.160 130 D CA 0.406 54.387 54.000 -0.032 0.000 0.697 130 D CB -1.420 39.368 40.800 -0.021 0.000 1.070 130 D HN 0.376 nan 8.370 nan 0.000 0.426 131 C N 0.211 119.485 119.300 -0.042 0.000 2.496 131 C HA -0.078 4.382 4.460 0.000 0.000 0.281 131 C C 1.541 176.502 174.990 -0.048 0.000 1.250 131 C CA 1.034 60.030 59.018 -0.037 0.000 1.717 131 C CB -0.939 26.786 27.740 -0.025 0.000 2.082 131 C HN 0.761 nan 8.230 nan 0.000 0.472 132 N N -0.104 118.557 118.700 -0.066 0.000 2.648 132 N HA -0.195 4.545 4.740 0.000 0.000 0.265 132 N C 0.272 175.778 175.510 -0.007 0.000 1.100 132 N CA 0.460 53.483 53.050 -0.045 0.000 0.715 132 N CB -0.516 37.938 38.487 -0.055 0.000 0.881 132 N HN 0.762 nan 8.380 nan 0.000 0.548 133 Q N -1.250 118.537 119.800 -0.023 0.000 2.427 133 Q HA 0.043 4.383 4.340 0.000 0.000 0.249 133 Q C 1.568 177.535 176.000 -0.055 0.000 0.783 133 Q CA 0.584 56.366 55.803 -0.035 0.000 0.978 133 Q CB -0.091 28.628 28.738 -0.032 0.000 1.273 133 Q HN 0.394 nan 8.270 nan 0.000 0.524 134 T N 1.197 115.727 114.554 -0.040 0.000 2.699 134 T HA -0.202 4.148 4.350 0.000 0.000 0.268 134 T C 1.746 176.408 174.700 -0.064 0.000 1.036 134 T CA 1.693 63.769 62.100 -0.040 0.000 1.147 134 T CB -0.640 68.221 68.868 -0.013 0.000 0.862 134 T HN 0.500 nan 8.240 nan 0.000 0.446 135 G N 1.152 109.921 108.800 -0.053 0.000 2.524 135 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 135 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 135 G C 1.483 176.323 174.900 -0.100 0.000 1.239 135 G CA 0.997 46.062 45.100 -0.058 0.000 0.798 135 G HN 0.418 nan 8.290 nan 0.000 0.557 136 Q N -0.029 119.705 119.800 -0.109 0.000 2.065 136 Q HA -0.186 4.155 4.340 0.000 0.000 0.213 136 Q C 2.652 178.525 176.000 -0.213 0.000 1.012 136 Q CA 2.248 57.966 55.803 -0.142 0.000 0.876 136 Q CB -0.415 28.250 28.738 -0.121 0.000 0.954 136 Q HN 0.511 nan 8.270 nan 0.000 0.413 137 M N -0.569 118.883 119.600 -0.247 0.000 2.159 137 M HA -0.157 4.323 4.480 0.000 0.000 0.263 137 M C 2.069 177.986 176.300 -0.639 0.000 1.063 137 M CA 1.561 56.588 55.300 -0.455 0.000 1.110 137 M CB -0.435 31.957 32.600 -0.346 0.000 1.374 137 M HN 0.278 nan 8.290 nan 0.000 0.411 138 T N 1.034 115.396 114.554 -0.320 0.000 2.708 138 T HA -0.127 4.223 4.350 0.000 0.000 0.266 138 T C 1.916 176.457 174.700 -0.266 0.000 1.037 138 T CA 1.650 63.626 62.100 -0.206 0.000 1.146 138 T CB -0.402 68.394 68.868 -0.119 0.000 0.865 138 T HN 0.512 nan 8.240 nan 0.000 0.435 139 A N 1.346 124.029 122.820 -0.228 0.000 1.948 139 A HA 0.027 4.347 4.320 0.000 0.000 0.220 139 A C 2.585 180.056 177.584 -0.188 0.000 1.177 139 A CA 2.017 53.948 52.037 -0.177 0.000 0.636 139 A CB -1.370 17.580 19.000 -0.084 0.000 0.815 139 A HN 0.532 nan 8.150 nan 0.000 0.449 140 G N -1.124 107.515 108.800 -0.269 0.000 2.404 140 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 140 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 140 G C 1.221 176.044 174.900 -0.128 0.000 1.174 140 G CA 1.009 45.966 45.100 -0.238 0.000 0.780 140 G HN 0.408 nan 8.290 nan 0.000 0.537 141 F N 0.745 120.618 119.950 -0.128 0.000 2.333 141 F HA 0.134 4.661 4.527 0.000 0.000 0.300 141 F C 2.309 177.986 175.800 -0.205 0.000 1.083 141 F CA 0.231 58.147 58.000 -0.140 0.000 1.395 141 F CB -0.441 38.476 39.000 -0.137 0.000 1.056 141 F HN 0.057 nan 8.300 nan 0.000 0.529 142 L N -0.918 120.198 121.223 -0.178 0.000 2.567 142 L HA 0.068 4.408 4.340 0.000 0.000 0.225 142 L C 0.206 176.953 176.870 -0.205 0.000 1.119 142 L CA 0.169 54.750 54.840 -0.432 0.000 0.871 142 L CB -0.415 40.844 42.059 -1.334 0.000 1.036 142 L HN -0.006 nan 8.230 nan 0.000 0.459 143 D N -0.591 119.771 120.400 -0.063 0.000 2.751 143 D HA -0.187 4.453 4.640 0.000 0.000 0.233 143 D C -0.752 175.696 176.300 0.246 0.000 1.149 143 D CA 0.776 54.820 54.000 0.073 0.000 0.682 143 D CB -0.635 40.227 40.800 0.103 0.000 1.068 143 D HN 0.227 nan 8.370 nan 0.000 0.429 144 W N 0.395 121.692 121.300 -0.005 0.000 2.509 144 W HA 0.424 5.084 4.660 0.000 0.000 0.351 144 W C -1.677 174.824 176.519 -0.030 0.000 1.107 144 W CA -2.355 54.982 57.345 -0.014 0.000 1.264 144 W CB -0.950 28.504 29.460 -0.010 0.000 1.312 144 W HN -0.142 nan 8.180 nan 0.000 0.608 145 P HA 0.073 nan 4.420 nan 0.000 0.272 145 P C -0.946 176.408 177.300 0.091 0.000 1.230 145 P CA -0.025 63.134 63.100 0.097 0.000 0.788 145 P CB 0.956 32.684 31.700 0.047 0.000 0.949 146 Q N 0.237 120.047 119.800 0.016 0.000 2.353 146 Q HA 0.665 5.005 4.340 0.000 0.000 0.268 146 Q C -0.464 175.500 176.000 -0.060 0.000 1.045 146 Q CA -1.115 54.675 55.803 -0.022 0.000 0.811 146 Q CB 1.723 30.417 28.738 -0.074 0.000 1.305 146 Q HN 0.492 nan 8.270 nan 0.000 0.447 147 G N 2.276 111.039 108.800 -0.062 0.000 3.565 147 G HA2 0.343 4.303 3.960 0.000 0.000 0.346 147 G HA3 0.343 4.303 3.960 0.000 0.000 0.346 147 G C -0.137 174.677 174.900 -0.143 0.000 1.363 147 G CA -0.481 44.567 45.100 -0.087 0.000 1.134 147 G HN 0.678 nan 8.290 nan 0.000 0.471 148 T N -0.581 113.792 114.554 -0.302 0.000 2.913 148 T HA 0.404 4.754 4.350 0.000 0.000 0.297 148 T C 0.367 174.781 174.700 -0.477 0.000 1.029 148 T CA -0.494 61.272 62.100 -0.557 0.000 1.104 148 T CB 0.623 68.813 68.868 -1.131 0.000 0.964 148 T HN 0.910 nan 8.240 nan 0.000 0.532 149 F N -1.868 118.075 119.950 -0.012 0.000 2.983 149 F HA -0.112 4.415 4.527 0.000 0.000 0.288 149 F C 0.832 176.643 175.800 0.018 0.000 0.980 149 F CA -0.554 57.447 58.000 0.002 0.000 0.965 149 F CB -2.743 36.253 39.000 -0.007 0.000 0.967 149 F HN 1.005 nan 8.300 nan 0.000 0.800 150 A N 0.429 123.335 122.820 0.144 0.000 2.409 150 A HA 0.595 4.915 4.320 0.000 0.000 0.262 150 A C 1.182 178.821 177.584 0.092 0.000 1.113 150 A CA 0.224 52.312 52.037 0.086 0.000 0.790 150 A CB 0.485 19.516 19.000 0.052 0.000 1.046 150 A HN 0.937 nan 8.150 nan 0.000 0.496 151 S N 1.027 116.769 115.700 0.071 0.000 2.540 151 S HA 0.337 4.807 4.470 0.000 0.000 0.218 151 S C 0.271 174.893 174.600 0.036 0.000 0.977 151 S CA 0.162 58.395 58.200 0.055 0.000 0.918 151 S CB -0.009 63.221 63.200 0.050 0.000 0.806 151 S HN 0.861 nan 8.310 nan 0.000 0.496 152 Q N -0.362 119.458 119.800 0.032 0.000 2.686 152 Q HA 0.523 4.863 4.340 0.000 0.000 0.266 152 Q C -2.498 173.513 176.000 0.017 0.000 0.965 152 Q CA -0.455 55.360 55.803 0.021 0.000 0.894 152 Q CB 1.906 30.655 28.738 0.017 0.000 1.583 152 Q HN 0.178 nan 8.270 nan 0.000 0.405 153 V N 1.629 121.551 119.914 0.013 0.000 2.932 153 V HA 0.804 4.924 4.120 0.000 0.000 0.307 153 V C -1.195 174.902 176.094 0.005 0.000 1.147 153 V CA -0.319 61.987 62.300 0.009 0.000 0.951 153 V CB 2.630 34.461 31.823 0.013 0.000 1.031 153 V HN 0.903 nan 8.190 nan 0.000 0.426 154 T N 4.042 118.597 114.554 0.000 0.000 2.932 154 T HA 0.607 4.957 4.350 0.000 0.000 0.318 154 T C -1.118 173.578 174.700 -0.008 0.000 1.265 154 T CA -0.577 61.521 62.100 -0.003 0.000 1.036 154 T CB 1.753 70.620 68.868 -0.003 0.000 1.209 154 T HN 0.340 nan 8.240 nan 0.000 0.484 155 L N 2.146 123.363 121.223 -0.010 0.000 2.275 155 L HA 0.423 4.763 4.340 0.000 0.000 0.288 155 L C 0.767 177.628 176.870 -0.015 0.000 1.046 155 L CA -0.103 54.728 54.840 -0.015 0.000 0.805 155 L CB 0.869 42.918 42.059 -0.017 0.000 1.193 155 L HN 0.752 nan 8.230 nan 0.000 0.426 156 E N 2.935 123.124 120.200 -0.018 0.000 2.651 156 E HA 0.352 4.702 4.350 0.000 0.000 0.213 156 E C 0.761 177.349 176.600 -0.021 0.000 1.028 156 E CA 0.286 56.676 56.400 -0.017 0.000 1.183 156 E CB 0.718 30.408 29.700 -0.016 0.000 1.188 156 E HN 0.941 nan 8.360 nan 0.000 0.444 157 G N 2.720 111.506 108.800 -0.024 0.000 3.185 157 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 157 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 157 G C 0.073 174.951 174.900 -0.036 0.000 1.754 157 G CA 0.023 45.107 45.100 -0.027 0.000 1.225 157 G HN 0.382 nan 8.290 nan 0.000 0.539 158 D N 1.533 121.909 120.400 -0.040 0.000 2.559 158 D HA 0.385 5.025 4.640 0.000 0.000 0.234 158 D C 0.388 176.654 176.300 -0.057 0.000 1.226 158 D CA 0.228 54.196 54.000 -0.054 0.000 0.830 158 D CB 0.353 41.121 40.800 -0.054 0.000 1.028 158 D HN 0.589 nan 8.370 nan 0.000 0.492 159 K N 0.215 120.587 120.400 -0.046 0.000 2.464 159 K HA 0.486 4.807 4.320 0.000 0.000 0.253 159 K C -0.986 175.593 176.600 -0.035 0.000 0.933 159 K CA -0.711 55.550 56.287 -0.042 0.000 0.801 159 K CB 2.893 35.373 32.500 -0.033 0.000 1.271 159 K HN -0.061 nan 8.250 nan 0.000 0.430 160 L N 2.604 123.807 121.223 -0.034 0.000 2.272 160 L HA 0.375 4.715 4.340 0.000 0.000 0.289 160 L C -0.215 176.644 176.870 -0.018 0.000 1.032 160 L CA -0.652 54.173 54.840 -0.024 0.000 0.810 160 L CB 1.326 43.371 42.059 -0.023 0.000 1.205 160 L HN 0.442 nan 8.230 nan 0.000 0.422 161 K N 3.332 123.724 120.400 -0.013 0.000 2.285 161 K HA 0.421 4.741 4.320 0.000 0.000 0.286 161 K C -1.209 175.387 176.600 -0.006 0.000 1.072 161 K CA -0.423 55.858 56.287 -0.009 0.000 0.913 161 K CB 0.944 33.440 32.500 -0.007 0.000 1.067 161 K HN 0.327 nan 8.250 nan 0.000 0.479 162 V N 4.648 124.559 119.914 -0.006 0.000 2.376 162 V HA 0.193 4.313 4.120 0.000 0.000 0.287 162 V C -0.153 175.942 176.094 0.001 0.000 1.015 162 V CA -0.900 61.398 62.300 -0.003 0.000 0.834 162 V CB 1.220 33.037 31.823 -0.010 0.000 1.001 162 V HN 0.797 nan 8.190 nan 0.000 0.428 163 E N 5.168 125.374 120.200 0.009 0.000 2.331 163 E HA 0.578 4.928 4.350 0.000 0.000 0.272 163 E C -0.346 176.271 176.600 0.028 0.000 1.036 163 E CA -0.557 55.853 56.400 0.017 0.000 0.864 163 E CB 0.857 30.569 29.700 0.019 0.000 1.035 163 E HN 0.772 nan 8.360 nan 0.000 0.408 164 R N 1.546 122.068 120.500 0.036 0.000 2.740 164 R HA 0.642 4.983 4.340 0.000 0.000 0.273 164 R C -1.426 174.929 176.300 0.092 0.000 0.998 164 R CA -1.019 55.121 56.100 0.066 0.000 0.900 164 R CB 1.321 31.642 30.300 0.035 0.000 1.223 164 R HN 0.347 nan 8.270 nan 0.000 0.466 165 A N 3.202 126.109 122.820 0.146 0.000 2.316 165 A HA 0.515 4.835 4.320 0.000 0.000 0.311 165 A C 0.174 177.854 177.584 0.160 0.000 1.339 165 A CA -0.711 51.400 52.037 0.124 0.000 0.960 165 A CB -0.481 18.581 19.000 0.103 0.000 1.152 165 A HN 0.711 nan 8.150 nan 0.000 0.547 166 I N -0.976 119.660 120.570 0.109 0.000 2.982 166 I HA 0.461 4.631 4.170 0.000 0.000 0.312 166 I C 0.595 176.745 176.117 0.055 0.000 1.041 166 I CA -0.913 60.450 61.300 0.104 0.000 1.053 166 I CB 0.950 39.000 38.000 0.083 0.000 1.248 166 I HN 0.465 nan 8.210 nan 0.000 0.471 167 D N 3.097 123.522 120.400 0.042 0.000 2.154 167 D HA -0.204 4.436 4.640 0.000 0.000 0.190 167 D C 1.913 178.222 176.300 0.016 0.000 1.003 167 D CA 2.465 56.477 54.000 0.019 0.000 0.849 167 D CB -0.220 40.589 40.800 0.015 0.000 0.942 167 D HN 0.947 nan 8.370 nan 0.000 0.446 168 G N -0.590 108.222 108.800 0.019 0.000 2.572 168 G HA2 0.285 4.245 3.960 0.000 0.000 0.216 168 G HA3 0.285 4.245 3.960 0.000 0.000 0.216 168 G C 0.803 175.713 174.900 0.015 0.000 1.133 168 G CA 0.950 46.059 45.100 0.015 0.000 0.791 168 G HN 0.629 nan 8.290 nan 0.000 0.538 169 G N -0.921 107.892 108.800 0.021 0.000 2.564 169 G HA2 0.260 4.220 3.960 0.000 0.000 0.139 169 G HA3 0.260 4.220 3.960 0.000 0.000 0.139 169 G C -1.630 173.288 174.900 0.030 0.000 1.147 169 G CA -0.844 44.269 45.100 0.021 0.000 1.031 169 G HN 0.294 nan 8.290 nan 0.000 0.482 170 L N 1.901 123.140 121.223 0.027 0.000 2.343 170 L HA 0.503 4.843 4.340 0.000 0.000 0.278 170 L C 0.072 176.957 176.870 0.025 0.000 0.996 170 L CA -0.659 54.200 54.840 0.031 0.000 0.831 170 L CB 1.763 43.838 42.059 0.026 0.000 1.232 170 L HN 0.819 nan 8.230 nan 0.000 0.413 171 E N 2.608 122.825 120.200 0.028 0.000 2.242 171 E HA 0.510 4.860 4.350 0.000 0.000 0.275 171 E C -1.117 175.491 176.600 0.013 0.000 1.002 171 E CA -0.583 55.828 56.400 0.018 0.000 0.841 171 E CB 1.710 31.420 29.700 0.017 0.000 1.109 171 E HN 0.354 nan 8.360 nan 0.000 0.394 172 T N 3.490 118.048 114.554 0.007 0.000 2.855 172 T HA 0.497 4.847 4.350 0.000 0.000 0.281 172 T C -0.267 174.431 174.700 -0.004 0.000 1.007 172 T CA -0.682 61.419 62.100 0.003 0.000 1.009 172 T CB 0.708 69.578 68.868 0.003 0.000 0.983 172 T HN 0.379 nan 8.240 nan 0.000 0.455 173 L N 1.659 122.877 121.223 -0.008 0.000 2.350 173 L HA 0.663 5.003 4.340 0.000 0.000 0.260 173 L C -0.179 176.683 176.870 -0.013 0.000 1.015 173 L CA -1.079 53.753 54.840 -0.013 0.000 0.821 173 L CB 2.556 44.602 42.059 -0.021 0.000 1.370 173 L HN 0.389 nan 8.230 nan 0.000 0.416 174 R N 1.684 122.175 120.500 -0.014 0.000 2.621 174 R HA 0.738 5.078 4.340 0.000 0.000 0.292 174 R C -1.720 174.569 176.300 -0.019 0.000 0.969 174 R CA -0.644 55.447 56.100 -0.016 0.000 0.887 174 R CB 1.994 32.285 30.300 -0.015 0.000 1.180 174 R HN 0.509 nan 8.270 nan 0.000 0.450 175 L N 3.464 124.673 121.223 -0.023 0.000 2.385 175 L HA 0.496 4.836 4.340 0.000 0.000 0.273 175 L C -0.297 176.549 176.870 -0.040 0.000 0.990 175 L CA -1.048 53.776 54.840 -0.026 0.000 0.821 175 L CB 2.266 44.312 42.059 -0.021 0.000 1.279 175 L HN 0.425 nan 8.230 nan 0.000 0.412 176 K N 1.793 122.167 120.400 -0.044 0.000 2.319 176 K HA 0.225 4.545 4.320 0.000 0.000 0.265 176 K C 0.318 176.850 176.600 -0.114 0.000 1.000 176 K CA 0.024 56.270 56.287 -0.068 0.000 0.943 176 K CB 1.054 33.519 32.500 -0.058 0.000 0.950 176 K HN 0.478 nan 8.250 nan 0.000 0.485 177 L N 3.374 124.505 121.223 -0.154 0.000 2.965 177 L HA 0.230 4.570 4.340 0.000 0.000 0.254 177 L C -2.141 174.536 176.870 -0.322 0.000 1.220 177 L CA -1.336 53.390 54.840 -0.190 0.000 1.023 177 L CB 0.786 42.769 42.059 -0.128 0.000 1.355 177 L HN 0.434 nan 8.230 nan 0.000 0.545 178 P HA 0.327 nan 4.420 nan 0.000 0.282 178 P C -0.793 176.057 177.300 -0.749 0.000 1.274 178 P CA 0.103 62.604 63.100 -1.000 0.000 0.770 178 P CB 1.472 32.211 31.700 -1.602 0.000 0.867 179 A N 2.760 125.374 122.820 -0.342 0.000 2.532 179 A HA 0.795 5.115 4.320 0.000 0.000 0.290 179 A C -1.392 176.385 177.584 0.323 0.000 1.143 179 A CA -0.657 51.425 52.037 0.075 0.000 0.728 179 A CB 1.467 20.464 19.000 -0.004 0.000 1.317 179 A HN 0.281 nan 8.150 nan 0.000 0.414 180 V N 0.548 120.604 119.914 0.236 0.000 2.569 180 V HA 0.561 4.681 4.120 0.000 0.000 0.301 180 V C -0.986 175.149 176.094 0.068 0.000 1.044 180 V CA -0.423 61.981 62.300 0.174 0.000 0.874 180 V CB 1.479 33.380 31.823 0.128 0.000 1.002 180 V HN 0.723 nan 8.190 nan 0.000 0.424 181 V N 3.692 123.639 119.914 0.054 0.000 2.588 181 V HA 0.616 4.736 4.120 0.000 0.000 0.304 181 V C 0.083 176.193 176.094 0.026 0.000 1.042 181 V CA -0.495 61.819 62.300 0.023 0.000 0.877 181 V CB 2.548 34.389 31.823 0.030 0.000 0.996 181 V HN 0.977 nan 8.190 nan 0.000 0.425 182 T N 2.002 116.563 114.554 0.011 0.000 2.758 182 T HA 0.770 5.120 4.350 0.000 0.000 0.285 182 T C 0.031 174.790 174.700 0.099 0.000 0.981 182 T CA -0.279 61.849 62.100 0.047 0.000 0.965 182 T CB 1.426 70.317 68.868 0.039 0.000 0.927 182 T HN 1.058 nan 8.240 nan 0.000 0.448 183 A N 3.330 126.222 122.820 0.121 0.000 2.488 183 A HA 0.436 4.756 4.320 0.000 0.000 0.249 183 A C 0.266 177.999 177.584 0.249 0.000 1.083 183 A CA -0.408 51.723 52.037 0.157 0.000 0.768 183 A CB -0.231 18.857 19.000 0.146 0.000 1.017 183 A HN 0.985 nan 8.150 nan 0.000 0.496 184 D N 1.666 122.203 120.400 0.230 0.000 2.268 184 D HA 0.282 4.922 4.640 0.000 0.000 0.249 184 D C 1.292 177.718 176.300 0.210 0.000 1.008 184 D CA -0.763 53.402 54.000 0.275 0.000 0.939 184 D CB 0.615 41.542 40.800 0.211 0.000 1.170 184 D HN 0.246 nan 8.370 nan 0.000 0.468 185 L N 2.228 123.577 121.223 0.211 0.000 2.054 185 L HA -0.252 4.088 4.340 0.000 0.000 0.220 185 L C 2.299 179.162 176.870 -0.012 0.000 1.081 185 L CA 1.783 56.622 54.840 -0.001 0.000 0.780 185 L CB -0.625 41.429 42.059 -0.008 0.000 0.893 185 L HN 0.426 nan 8.230 nan 0.000 0.438 186 R N -0.616 119.901 120.500 0.028 0.000 2.193 186 R HA -0.147 4.193 4.340 0.000 0.000 0.229 186 R C 2.049 178.358 176.300 0.015 0.000 1.110 186 R CA 1.085 57.195 56.100 0.016 0.000 0.988 186 R CB -1.102 29.217 30.300 0.031 0.000 0.871 186 R HN 0.493 nan 8.270 nan 0.000 0.458 187 L N 1.439 122.681 121.223 0.030 0.000 1.970 187 L HA -0.028 4.312 4.340 0.000 0.000 0.212 187 L C 0.741 177.617 176.870 0.010 0.000 1.071 187 L CA 2.363 57.221 54.840 0.030 0.000 0.751 187 L CB -0.341 41.748 42.059 0.049 0.000 0.889 187 L HN 0.675 nan 8.230 nan 0.000 0.432 188 N N -2.096 116.601 118.700 -0.006 0.000 2.853 188 N HA 0.136 4.876 4.740 0.000 0.000 0.258 188 N C -1.249 174.233 175.510 -0.045 0.000 1.444 188 N CA -0.831 52.207 53.050 -0.019 0.000 0.837 188 N CB 0.955 39.434 38.487 -0.013 0.000 1.489 188 N HN -0.145 nan 8.380 nan 0.000 0.529 189 E N 1.318 121.489 120.200 -0.048 0.000 2.044 189 E HA 0.370 4.720 4.350 0.000 0.000 0.282 189 E C -2.219 174.333 176.600 -0.081 0.000 1.031 189 E CA -1.543 54.813 56.400 -0.073 0.000 0.824 189 E CB 0.868 30.533 29.700 -0.059 0.000 1.076 189 E HN 0.388 nan 8.360 nan 0.000 0.395 190 P HA -0.047 nan 4.420 nan 0.000 0.267 190 P C 0.086 177.308 177.300 -0.130 0.000 1.201 190 P CA 0.251 63.288 63.100 -0.106 0.000 0.775 190 P CB 0.513 32.135 31.700 -0.129 0.000 0.854 191 R N 1.441 121.891 120.500 -0.083 0.000 2.549 191 R HA 0.399 4.739 4.340 0.000 0.000 0.259 191 R C -0.572 175.681 176.300 -0.079 0.000 1.095 191 R CA -0.611 55.458 56.100 -0.052 0.000 1.148 191 R CB 0.116 30.430 30.300 0.023 0.000 1.181 191 R HN 0.268 nan 8.270 nan 0.000 0.571 192 Y N -0.260 120.038 120.300 -0.004 0.000 2.304 192 Y HA 0.277 4.827 4.550 0.000 0.000 0.327 192 Y C 0.519 176.420 175.900 0.002 0.000 1.209 192 Y CA -0.169 57.931 58.100 -0.001 0.000 1.299 192 Y CB 1.417 39.877 38.460 0.000 0.000 1.249 192 Y HN 0.772 nan 8.280 nan 0.000 0.519 193 A N 3.111 126.036 122.820 0.175 0.000 2.475 193 A HA 0.172 4.492 4.320 0.000 0.000 0.293 193 A C 0.313 177.963 177.584 0.109 0.000 1.252 193 A CA -0.234 51.867 52.037 0.108 0.000 0.920 193 A CB -0.757 18.291 19.000 0.079 0.000 1.125 193 A HN 0.730 nan 8.150 nan 0.000 0.528 194 T N 3.643 118.246 114.554 0.083 0.000 2.888 194 T HA 0.165 4.515 4.350 0.000 0.000 0.301 194 T C 1.816 176.533 174.700 0.028 0.000 1.001 194 T CA -0.187 61.942 62.100 0.048 0.000 1.147 194 T CB 0.115 69.006 68.868 0.039 0.000 0.931 194 T HN 0.499 nan 8.240 nan 0.000 0.541 195 L N 5.679 126.908 121.223 0.011 0.000 1.978 195 L HA -0.135 4.205 4.340 0.000 0.000 0.218 195 L C -0.420 176.455 176.870 0.009 0.000 1.075 195 L CA 1.936 56.780 54.840 0.008 0.000 0.767 195 L CB -1.947 40.110 42.059 -0.004 0.000 0.890 195 L HN 0.516 nan 8.230 nan 0.000 0.434 196 P HA -0.216 nan 4.420 nan 0.000 0.217 196 P C 0.980 178.287 177.300 0.011 0.000 1.158 196 P CA 1.872 64.976 63.100 0.007 0.000 0.887 196 P CB -0.215 31.489 31.700 0.005 0.000 0.792 197 N N -1.290 117.420 118.700 0.016 0.000 2.354 197 N HA 0.006 4.746 4.740 0.000 0.000 0.179 197 N C 1.710 177.233 175.510 0.020 0.000 1.021 197 N CA 0.219 53.281 53.050 0.019 0.000 0.887 197 N CB -0.368 38.134 38.487 0.024 0.000 0.974 197 N HN 0.114 nan 8.380 nan 0.000 0.437 198 I N 0.682 121.265 120.570 0.022 0.000 2.264 198 I HA -0.299 3.871 4.170 0.000 0.000 0.248 198 I C 2.116 178.243 176.117 0.016 0.000 1.111 198 I CA 1.284 62.597 61.300 0.021 0.000 1.382 198 I CB -0.126 37.888 38.000 0.023 0.000 1.060 198 I HN 0.216 nan 8.210 nan 0.000 0.418 199 M N 0.092 119.700 119.600 0.013 0.000 2.123 199 M HA -0.164 4.316 4.480 0.000 0.000 0.263 199 M C 2.252 178.559 176.300 0.011 0.000 1.069 199 M CA 1.778 57.084 55.300 0.010 0.000 1.133 199 M CB -0.198 32.407 32.600 0.008 0.000 1.356 199 M HN -0.038 nan 8.290 nan 0.000 0.415 200 K N 0.371 120.778 120.400 0.012 0.000 2.103 200 K HA -0.095 4.225 4.320 0.000 0.000 0.207 200 K C 1.905 178.513 176.600 0.013 0.000 1.048 200 K CA 1.537 57.831 56.287 0.012 0.000 0.930 200 K CB -0.362 32.145 32.500 0.012 0.000 0.716 200 K HN 0.307 nan 8.250 nan 0.000 0.444 201 A N 1.314 124.143 122.820 0.014 0.000 2.070 201 A HA -0.157 4.164 4.320 0.000 0.000 0.220 201 A C 1.741 179.333 177.584 0.013 0.000 1.159 201 A CA 1.250 53.296 52.037 0.015 0.000 0.656 201 A CB -0.241 18.769 19.000 0.017 0.000 0.800 201 A HN 0.168 nan 8.150 nan 0.000 0.453 202 K N -0.495 119.912 120.400 0.012 0.000 2.283 202 K HA -0.096 4.224 4.320 0.000 0.000 0.202 202 K C 1.559 178.165 176.600 0.010 0.000 1.048 202 K CA 0.845 57.138 56.287 0.010 0.000 0.948 202 K CB 0.040 32.545 32.500 0.009 0.000 0.742 202 K HN 0.245 nan 8.250 nan 0.000 0.458 203 K N 1.305 121.711 120.400 0.011 0.000 2.005 203 K HA -0.005 4.315 4.320 0.000 0.000 0.206 203 K C 0.501 177.109 176.600 0.013 0.000 1.044 203 K CA 0.914 57.208 56.287 0.011 0.000 0.942 203 K CB -0.296 32.210 32.500 0.010 0.000 0.727 203 K HN 0.056 nan 8.250 nan 0.000 0.439 204 K N 2.015 122.423 120.400 0.014 0.000 2.559 204 K HA -0.013 4.307 4.320 0.000 0.000 0.279 204 K C 0.521 177.131 176.600 0.018 0.000 0.967 204 K CA 0.519 56.816 56.287 0.016 0.000 1.000 204 K CB 0.052 32.562 32.500 0.017 0.000 0.890 204 K HN 0.131 nan 8.250 nan 0.000 0.501 205 K N 2.617 123.028 120.400 0.019 0.000 2.126 205 K HA 0.417 4.737 4.320 0.000 0.000 0.257 205 K C 0.140 176.756 176.600 0.027 0.000 1.007 205 K CA -0.274 56.026 56.287 0.022 0.000 0.928 205 K CB 0.216 32.729 32.500 0.020 0.000 1.013 205 K HN 0.664 nan 8.250 nan 0.000 0.473 206 I N 1.959 122.548 120.570 0.032 0.000 2.595 206 I HA 0.156 4.326 4.170 0.000 0.000 0.276 206 I C -0.040 176.108 176.117 0.051 0.000 1.109 206 I CA -0.568 60.758 61.300 0.044 0.000 1.084 206 I CB 1.669 39.699 38.000 0.050 0.000 1.206 206 I HN 0.848 nan 8.210 nan 0.000 0.486 207 E N 4.361 124.586 120.200 0.043 0.000 2.414 207 E HA 0.232 4.583 4.350 0.000 0.000 0.263 207 E C -1.098 175.529 176.600 0.045 0.000 1.000 207 E CA 0.007 56.428 56.400 0.035 0.000 0.914 207 E CB 1.262 30.976 29.700 0.023 0.000 0.948 207 E HN 0.316 nan 8.360 nan 0.000 0.444 208 V N 7.170 127.101 119.914 0.029 0.000 2.407 208 V HA 0.393 4.513 4.120 0.000 0.000 0.291 208 V C 0.116 176.170 176.094 -0.067 0.000 1.018 208 V CA -0.334 61.967 62.300 0.001 0.000 0.842 208 V CB 0.835 32.692 31.823 0.055 0.000 0.996 208 V HN 0.603 nan 8.190 nan 0.000 0.426 209 I N 2.622 123.115 120.570 -0.129 0.000 3.516 209 I HA 0.805 4.975 4.170 0.000 0.000 0.307 209 I C -0.929 175.104 176.117 -0.140 0.000 1.157 209 I CA -1.286 59.952 61.300 -0.104 0.000 0.983 209 I CB 2.392 40.358 38.000 -0.057 0.000 1.351 209 I HN 0.285 nan 8.210 nan 0.000 0.484 210 K N 1.077 121.423 120.400 -0.091 0.000 2.267 210 K HA 0.551 4.871 4.320 0.000 0.000 0.246 210 K C -2.130 174.434 176.600 -0.060 0.000 0.954 210 K CA -1.566 54.672 56.287 -0.080 0.000 0.824 210 K CB 1.673 34.138 32.500 -0.058 0.000 1.167 210 K HN 0.359 nan 8.250 nan 0.000 0.431 211 P HA -0.116 nan 4.420 nan 0.000 0.216 211 P C 1.174 178.450 177.300 -0.040 0.000 1.153 211 P CA 1.132 64.207 63.100 -0.042 0.000 0.844 211 P CB 0.057 31.736 31.700 -0.034 0.000 0.787 212 G N 0.721 109.498 108.800 -0.037 0.000 2.545 212 G HA2 -0.298 3.662 3.960 0.000 0.000 0.222 212 G HA3 -0.298 3.662 3.960 0.000 0.000 0.222 212 G C 1.355 176.234 174.900 -0.034 0.000 1.126 212 G CA 1.252 46.331 45.100 -0.034 0.000 0.754 212 G HN 0.213 nan 8.290 nan 0.000 0.583 213 D N 0.430 120.809 120.400 -0.034 0.000 2.077 213 D HA -0.044 4.596 4.640 0.000 0.000 0.196 213 D C 2.634 178.915 176.300 -0.031 0.000 0.986 213 D CA 0.574 54.556 54.000 -0.031 0.000 0.829 213 D CB -0.309 40.472 40.800 -0.030 0.000 0.983 213 D HN 0.274 nan 8.370 nan 0.000 0.453 214 L N 0.007 121.209 121.223 -0.034 0.000 2.447 214 L HA -0.080 4.260 4.340 0.000 0.000 0.225 214 L C 1.414 178.258 176.870 -0.044 0.000 1.148 214 L CA 0.925 55.743 54.840 -0.036 0.000 0.808 214 L CB -0.437 41.600 42.059 -0.037 0.000 0.928 214 L HN 0.227 nan 8.230 nan 0.000 0.448 215 G N -0.262 108.511 108.800 -0.045 0.000 2.131 215 G HA2 -0.199 3.761 3.960 0.000 0.000 0.201 215 G HA3 -0.199 3.761 3.960 0.000 0.000 0.201 215 G C -0.099 174.762 174.900 -0.066 0.000 1.000 215 G CA -0.110 44.959 45.100 -0.051 0.000 0.680 215 G HN 0.089 nan 8.290 nan 0.000 0.514 216 V N 0.695 120.571 119.914 -0.064 0.000 2.483 216 V HA 0.564 4.684 4.120 0.000 0.000 0.295 216 V C 1.005 177.064 176.094 -0.058 0.000 1.035 216 V CA -0.347 61.908 62.300 -0.075 0.000 0.896 216 V CB 1.793 33.574 31.823 -0.071 0.000 0.986 216 V HN 0.331 nan 8.190 nan 0.000 0.447 217 D N 2.117 122.480 120.400 -0.061 0.000 2.045 217 D HA 0.210 4.850 4.640 0.000 0.000 0.280 217 D C 0.630 176.910 176.300 -0.034 0.000 1.117 217 D CA 0.641 54.615 54.000 -0.044 0.000 1.001 217 D CB 0.617 41.391 40.800 -0.044 0.000 1.159 217 D HN 0.390 nan 8.370 nan 0.000 0.477 218 L N -2.064 119.144 121.223 -0.025 0.000 2.478 218 L HA -0.020 4.320 4.340 0.000 0.000 0.292 218 L C -0.130 176.736 176.870 -0.007 0.000 1.154 218 L CA 0.567 55.399 54.840 -0.013 0.000 1.529 218 L CB -0.704 41.348 42.059 -0.012 0.000 2.638 218 L HN 0.456 nan 8.230 nan 0.000 0.510 219 T N -0.429 114.120 114.554 -0.009 0.000 2.946 219 T HA 0.347 4.697 4.350 0.000 0.000 0.312 219 T C 0.338 175.037 174.700 -0.001 0.000 1.066 219 T CA 0.552 62.649 62.100 -0.005 0.000 1.138 219 T CB 1.009 69.872 68.868 -0.008 0.000 1.014 219 T HN 0.302 nan 8.240 nan 0.000 0.544 220 S N 0.827 116.529 115.700 0.002 0.000 2.776 220 S HA 0.335 4.805 4.470 0.000 0.000 0.284 220 S C 0.235 174.839 174.600 0.007 0.000 1.160 220 S CA -1.011 57.193 58.200 0.007 0.000 1.051 220 S CB 0.762 63.968 63.200 0.010 0.000 1.037 220 S HN 0.677 nan 8.310 nan 0.000 0.485 221 K N 3.499 123.903 120.400 0.007 0.000 2.611 221 K HA 0.262 4.582 4.320 0.000 0.000 0.193 221 K C 0.250 176.855 176.600 0.008 0.000 1.026 221 K CA 0.347 56.638 56.287 0.007 0.000 1.063 221 K CB -0.120 32.384 32.500 0.006 0.000 0.839 221 K HN 0.529 nan 8.250 nan 0.000 0.505 222 L N 0.661 121.890 121.223 0.009 0.000 2.421 222 L HA 0.285 4.625 4.340 0.000 0.000 0.263 222 L C 0.062 176.936 176.870 0.008 0.000 1.122 222 L CA -0.498 54.348 54.840 0.009 0.000 0.804 222 L CB 1.416 43.481 42.059 0.011 0.000 1.150 222 L HN 0.082 nan 8.230 nan 0.000 0.457 223 S N -0.066 115.638 115.700 0.007 0.000 2.543 223 S HA 0.392 4.862 4.470 0.000 0.000 0.273 223 S C -0.945 173.660 174.600 0.007 0.000 1.152 223 S CA -0.909 57.295 58.200 0.007 0.000 0.910 223 S CB 1.362 64.566 63.200 0.006 0.000 1.105 223 S HN 0.154 nan 8.310 nan 0.000 0.465 224 V N 3.904 123.823 119.914 0.008 0.000 2.470 224 V HA 0.150 4.270 4.120 0.000 0.000 0.276 224 V C 0.960 177.058 176.094 0.006 0.000 1.040 224 V CA -0.374 61.931 62.300 0.007 0.000 1.008 224 V CB 0.287 32.116 31.823 0.009 0.000 0.990 224 V HN 0.910 nan 8.190 nan 0.000 0.477 225 I N 3.120 123.693 120.570 0.005 0.000 2.584 225 I HA 0.060 4.230 4.170 0.000 0.000 0.255 225 I C 1.024 177.144 176.117 0.005 0.000 1.145 225 I CA 1.189 62.492 61.300 0.005 0.000 1.462 225 I CB 0.051 38.053 38.000 0.004 0.000 1.102 225 I HN 0.781 nan 8.210 nan 0.000 0.433 226 S N -0.509 115.194 115.700 0.005 0.000 2.597 226 S HA 0.463 4.933 4.470 0.000 0.000 0.274 226 S C -1.354 173.249 174.600 0.006 0.000 1.132 226 S CA -0.551 57.652 58.200 0.005 0.000 0.835 226 S CB 1.541 64.744 63.200 0.004 0.000 1.092 226 S HN -0.217 nan 8.310 nan 0.000 0.457 227 V N 2.134 122.051 119.914 0.006 0.000 2.465 227 V HA 0.653 4.773 4.120 0.000 0.000 0.263 227 V C 0.708 176.805 176.094 0.005 0.000 0.981 227 V CA 0.065 62.368 62.300 0.006 0.000 0.838 227 V CB 0.178 32.005 31.823 0.008 0.000 1.068 227 V HN 1.115 nan 8.190 nan 0.000 0.458 228 E N 1.865 122.067 120.200 0.004 0.000 2.816 228 E HA 0.372 4.722 4.350 0.000 0.000 0.260 228 E C -0.316 176.285 176.600 0.003 0.000 1.414 228 E CA -0.151 56.251 56.400 0.003 0.000 1.074 228 E CB 0.407 30.109 29.700 0.002 0.000 1.123 228 E HN 0.645 nan 8.360 nan 0.000 0.664 229 D N 0.252 120.653 120.400 0.002 0.000 2.268 229 D HA 0.476 5.116 4.640 0.000 0.000 0.249 229 D C -2.055 174.246 176.300 0.001 0.000 1.008 229 D CA -1.144 52.856 54.000 0.001 0.000 0.939 229 D CB 1.184 41.985 40.800 0.001 0.000 1.170 229 D HN 0.375 nan 8.370 nan 0.000 0.468 230 P HA 0.263 nan 4.420 nan 0.000 0.271 230 P C -2.210 175.090 177.300 0.000 0.000 1.216 230 P CA -0.767 62.333 63.100 0.001 0.000 0.776 230 P CB -0.450 31.250 31.700 0.001 0.000 0.881 242 T N 0.084 114.638 114.554 -0.000 0.000 3.155 242 T HA 0.035 4.385 4.350 0.000 0.000 0.264 242 T C 1.139 175.839 174.700 -0.000 0.000 1.160 242 T CA 1.576 63.676 62.100 -0.000 0.000 1.075 242 T CB -0.513 68.355 68.868 -0.000 0.000 0.921 242 T HN 0.617 nan 8.240 nan 0.000 0.533 243 E N 0.315 120.515 120.200 -0.000 0.000 2.170 243 E HA -0.015 4.335 4.350 0.000 0.000 0.191 243 E C 1.622 178.222 176.600 -0.000 0.000 0.981 243 E CA 1.007 57.407 56.400 -0.000 0.000 0.830 243 E CB 0.060 29.760 29.700 -0.000 0.000 0.775 243 E HN 0.509 nan 8.360 nan 0.000 0.470 244 D N 0.642 121.042 120.400 -0.000 0.000 2.183 244 D HA -0.109 4.531 4.640 0.000 0.000 0.203 244 D C 1.625 177.925 176.300 -0.000 0.000 0.969 244 D CA 0.495 54.495 54.000 -0.000 0.000 0.842 244 D CB 0.047 40.847 40.800 -0.000 0.000 0.957 244 D HN 0.003 nan 8.370 nan 0.000 0.484 245 L N 0.173 121.396 121.223 -0.000 0.000 2.068 245 L HA -0.028 4.312 4.340 0.000 0.000 0.204 245 L C 1.968 178.838 176.870 -0.001 0.000 1.076 245 L CA 0.991 55.831 54.840 -0.000 0.000 0.753 245 L CB -0.114 41.945 42.059 -0.000 0.000 0.910 245 L HN -0.075 nan 8.230 nan 0.000 0.439 246 V N -0.266 119.648 119.914 -0.000 0.000 2.913 246 V HA -0.177 3.943 4.120 0.000 0.000 0.260 246 V C 2.521 178.614 176.094 -0.001 0.000 1.098 246 V CA 1.193 63.492 62.300 -0.001 0.000 1.121 246 V CB -1.096 30.727 31.823 -0.000 0.000 0.714 246 V HN 0.508 nan 8.190 nan 0.000 0.487 247 A N -0.541 122.278 122.820 -0.001 0.000 1.898 247 A HA -0.073 4.247 4.320 0.000 0.000 0.214 247 A C 2.146 179.729 177.584 -0.001 0.000 1.183 247 A CA 1.013 53.049 52.037 -0.001 0.000 0.622 247 A CB -0.201 18.799 19.000 -0.000 0.000 0.824 247 A HN 0.378 nan 8.150 nan 0.000 0.444 248 K N -0.113 120.286 120.400 -0.001 0.000 2.458 248 K HA 0.248 4.568 4.320 0.000 0.000 0.194 248 K C 1.191 177.791 176.600 -0.001 0.000 1.024 248 K CA 0.114 56.400 56.287 -0.001 0.000 1.108 248 K CB 0.053 32.553 32.500 -0.001 0.000 0.846 248 K HN 0.521 nan 8.250 nan 0.000 0.518 249 L N -0.092 121.131 121.223 -0.001 0.000 2.200 249 L HA 0.054 4.394 4.340 0.000 0.000 0.200 249 L C 1.193 178.062 176.870 -0.002 0.000 1.072 249 L CA 0.492 55.331 54.840 -0.002 0.000 0.787 249 L CB -0.260 41.798 42.059 -0.001 0.000 0.957 249 L HN 0.004 nan 8.230 nan 0.000 0.459 250 K N 0.000 120.399 120.400 -0.002 0.000 2.780 250 K HA 0.000 4.320 4.320 0.000 0.000 0.191 250 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 250 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 250 K HN 0.000 nan 8.250 nan 0.000 0.543