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 1iru_1_P DATA FIRST_RESID 1 DATA SEQUENCE AERGYSFSLT TFSPSGKLVQ IEYALAAVAG GAPSVGIKAA NGVVLATEKK DATA SEQUENCE QKSILYDERS VHKVEPITKH IGLVYSGMGP DYRVLVHRAR KLAQQYYLVY DATA SEQUENCE QEPIPTAQLV QRVASVMQEY TQSGGVRPFG VSLLICGWNE GRPYLFQSDP DATA SEQUENCE SGAYFAWKAT AMGKNYVNGK TFLEKRYNED LELEDAIHTA ILTLKESFEG DATA SEQUENCE QMTEDNIEVG ICNEAGFRRL TPTEVKDYLA AIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 E N 1.310 121.491 120.200 -0.031 0.000 2.191 2 E HA 0.809 5.159 4.350 0.000 0.000 0.274 2 E C 0.614 177.188 176.600 -0.044 0.000 0.948 2 E CA -0.388 55.984 56.400 -0.047 0.000 0.802 2 E CB 1.570 31.231 29.700 -0.065 0.000 1.137 2 E HN 0.837 nan 8.360 nan 0.000 0.397 3 R N 2.635 123.106 120.500 -0.049 0.000 1.864 3 R HA 0.658 4.998 4.340 0.000 0.000 0.174 3 R C 0.950 177.214 176.300 -0.060 0.000 1.773 3 R CA 0.691 56.772 56.100 -0.031 0.000 1.381 3 R CB -0.915 29.392 30.300 0.012 0.000 1.066 3 R HN 1.153 nan 8.270 nan 0.000 0.482 4 G N -1.916 106.838 108.800 -0.078 0.000 2.306 4 G HA2 0.218 4.179 3.960 0.000 0.000 0.340 4 G HA3 0.218 4.179 3.960 0.000 0.000 0.340 4 G C -1.158 173.734 174.900 -0.014 0.000 1.630 4 G CA -0.597 44.427 45.100 -0.126 0.000 0.937 4 G HN 0.488 nan 8.290 nan 0.000 0.693 5 Y N 1.627 121.772 120.300 -0.259 0.000 2.383 5 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 5 Y C 1.441 177.015 175.900 -0.543 0.000 0.986 5 Y CA -0.551 57.232 58.100 -0.527 0.000 1.175 5 Y CB 1.765 39.737 38.460 -0.813 0.000 1.152 5 Y HN 0.490 nan 8.280 nan 0.000 0.511 6 S N 3.406 118.962 115.700 -0.241 0.000 2.575 6 S HA 0.045 4.515 4.470 0.000 0.000 0.215 6 S C -0.139 174.413 174.600 -0.080 0.000 0.966 6 S CA -0.185 57.940 58.200 -0.125 0.000 0.911 6 S CB -0.261 62.938 63.200 -0.003 0.000 0.780 6 S HN 0.519 nan 8.310 nan 0.000 0.514 7 F N 2.227 122.181 119.950 0.007 0.000 2.379 7 F HA 0.702 5.229 4.527 0.000 0.000 0.332 7 F C 0.437 176.227 175.800 -0.018 0.000 1.096 7 F CA -1.737 56.251 58.000 -0.019 0.000 1.105 7 F CB 0.199 39.169 39.000 -0.050 0.000 1.189 7 F HN -0.101 nan 8.300 nan 0.000 0.515 8 S N 2.393 118.190 115.700 0.162 0.000 2.564 8 S HA 0.341 4.811 4.470 0.000 0.000 0.278 8 S C 0.335 175.013 174.600 0.130 0.000 1.333 8 S CA -0.803 57.437 58.200 0.066 0.000 1.048 8 S CB 1.002 64.218 63.200 0.026 0.000 0.900 8 S HN 0.808 nan 8.310 nan 0.000 0.505 9 L N 1.218 122.477 121.223 0.060 0.000 2.607 9 L HA 0.188 4.528 4.340 0.000 0.000 0.228 9 L C 0.437 177.319 176.870 0.021 0.000 1.123 9 L CA 0.165 55.054 54.840 0.082 0.000 0.890 9 L CB -0.130 41.968 42.059 0.064 0.000 1.103 9 L HN 0.677 nan 8.230 nan 0.000 0.468 10 T N 0.543 115.083 114.554 -0.023 0.000 2.807 10 T HA 0.541 4.891 4.350 0.000 0.000 0.279 10 T C -0.110 174.510 174.700 -0.133 0.000 0.993 10 T CA -0.369 61.678 62.100 -0.088 0.000 0.970 10 T CB 1.828 70.630 68.868 -0.111 0.000 0.950 10 T HN 0.156 nan 8.240 nan 0.000 0.441 11 T N 0.306 114.762 114.554 -0.164 0.000 2.982 11 T HA 0.618 4.968 4.350 0.000 0.000 0.321 11 T C -0.569 174.034 174.700 -0.162 0.000 1.229 11 T CA -0.882 61.120 62.100 -0.163 0.000 1.044 11 T CB 0.443 69.296 68.868 -0.024 0.000 1.184 11 T HN 0.293 nan 8.240 nan 0.000 0.477 12 F N 2.788 122.735 119.950 -0.005 0.000 2.607 12 F HA 0.365 4.892 4.527 0.000 0.000 0.374 12 F C 1.770 177.563 175.800 -0.012 0.000 1.104 12 F CA 0.093 58.089 58.000 -0.008 0.000 1.296 12 F CB 0.456 39.456 39.000 -0.000 0.000 1.085 12 F HN 0.861 nan 8.300 nan 0.000 0.584 13 S N 2.825 118.622 115.700 0.162 0.000 2.713 13 S HA 0.440 4.910 4.470 0.000 0.000 0.277 13 S C -1.939 172.720 174.600 0.098 0.000 1.168 13 S CA -1.213 57.041 58.200 0.090 0.000 0.994 13 S CB 1.416 64.643 63.200 0.045 0.000 1.054 13 S HN 0.355 nan 8.310 nan 0.000 0.555 14 P HA 0.067 nan 4.420 nan 0.000 0.221 14 P C 1.054 178.379 177.300 0.042 0.000 1.150 14 P CA 0.852 63.979 63.100 0.044 0.000 0.800 14 P CB -0.142 31.576 31.700 0.030 0.000 0.787 15 S N -1.263 114.467 115.700 0.050 0.000 2.547 15 S HA 0.116 4.586 4.470 0.000 0.000 0.235 15 S C 1.751 176.387 174.600 0.061 0.000 0.980 15 S CA 1.014 59.242 58.200 0.047 0.000 0.941 15 S CB -1.061 62.167 63.200 0.048 0.000 0.763 15 S HN 0.362 nan 8.310 nan 0.000 0.532 16 G N 0.494 109.346 108.800 0.087 0.000 2.179 16 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 16 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 16 G C 0.122 175.155 174.900 0.222 0.000 0.977 16 G CA 0.448 45.623 45.100 0.125 0.000 0.641 16 G HN 0.912 nan 8.290 nan 0.000 0.533 17 K N 0.162 120.652 120.400 0.150 0.000 2.118 17 K HA 0.844 5.164 4.320 0.000 0.000 0.264 17 K C 0.415 177.046 176.600 0.051 0.000 1.000 17 K CA -0.159 56.189 56.287 0.102 0.000 0.929 17 K CB 0.630 33.154 32.500 0.040 0.000 1.021 17 K HN 0.631 nan 8.250 nan 0.000 0.463 18 L N 3.739 124.940 121.223 -0.036 0.000 2.494 18 L HA 0.125 4.465 4.340 0.000 0.000 0.251 18 L C 1.449 178.205 176.870 -0.190 0.000 1.119 18 L CA -0.640 54.094 54.840 -0.176 0.000 1.026 18 L CB 0.224 42.142 42.059 -0.234 0.000 1.370 18 L HN 0.704 nan 8.230 nan 0.000 0.426 19 V N 0.698 120.469 119.914 -0.238 0.000 2.243 19 V HA -0.414 3.706 4.120 0.000 0.000 0.258 19 V C 2.371 178.104 176.094 -0.602 0.000 1.073 19 V CA 1.953 63.969 62.300 -0.473 0.000 1.069 19 V CB -0.524 31.039 31.823 -0.433 0.000 0.681 19 V HN 0.776 nan 8.190 nan 0.000 0.457 20 Q N -0.996 118.602 119.800 -0.337 0.000 2.197 20 Q HA -0.136 4.204 4.340 0.000 0.000 0.207 20 Q C 2.168 178.128 176.000 -0.066 0.000 0.984 20 Q CA 1.869 57.575 55.803 -0.160 0.000 0.869 20 Q CB -0.433 28.270 28.738 -0.059 0.000 0.906 20 Q HN 0.718 nan 8.270 nan 0.000 0.426 21 I N 0.762 121.283 120.570 -0.083 0.000 2.286 21 I HA -0.229 3.941 4.170 0.000 0.000 0.245 21 I C 2.177 178.313 176.117 0.032 0.000 1.104 21 I CA 0.866 62.163 61.300 -0.004 0.000 1.397 21 I CB -0.176 37.819 38.000 -0.008 0.000 1.072 21 I HN 0.191 nan 8.210 nan 0.000 0.417 22 E N 0.580 120.770 120.200 -0.017 0.000 2.031 22 E HA -0.238 4.112 4.350 0.000 0.000 0.193 22 E C 2.223 178.951 176.600 0.212 0.000 0.994 22 E CA 1.542 57.983 56.400 0.068 0.000 0.800 22 E CB -0.558 29.153 29.700 0.019 0.000 0.752 22 E HN 0.616 nan 8.360 nan 0.000 0.447 23 Y N 0.977 121.303 120.300 0.044 0.000 2.256 23 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 23 Y C 2.684 178.612 175.900 0.045 0.000 1.155 23 Y CA 0.114 58.239 58.100 0.042 0.000 1.203 23 Y CB -0.215 38.266 38.460 0.035 0.000 0.980 23 Y HN 0.094 nan 8.280 nan 0.000 0.530 24 A N 0.605 123.549 122.820 0.206 0.000 1.877 24 A HA -0.169 4.151 4.320 0.000 0.000 0.216 24 A C 2.163 179.821 177.584 0.124 0.000 1.186 24 A CA 1.282 53.405 52.037 0.144 0.000 0.620 24 A CB -1.055 18.017 19.000 0.120 0.000 0.822 24 A HN 0.450 nan 8.150 nan 0.000 0.443 25 L N -0.627 120.667 121.223 0.119 0.000 2.127 25 L HA -0.228 4.112 4.340 0.000 0.000 0.211 25 L C 3.029 179.948 176.870 0.081 0.000 1.089 25 L CA 0.994 55.886 54.840 0.087 0.000 0.757 25 L CB -0.467 41.645 42.059 0.088 0.000 0.899 25 L HN 0.454 nan 8.230 nan 0.000 0.434 26 A N -0.129 122.761 122.820 0.116 0.000 1.972 26 A HA -0.144 4.177 4.320 0.000 0.000 0.219 26 A C 2.511 180.136 177.584 0.069 0.000 1.169 26 A CA 1.603 53.697 52.037 0.095 0.000 0.635 26 A CB -0.589 18.469 19.000 0.096 0.000 0.810 26 A HN 0.403 nan 8.150 nan 0.000 0.446 27 A N -0.545 122.320 122.820 0.076 0.000 1.969 27 A HA 0.099 4.420 4.320 0.000 0.000 0.218 27 A C 2.171 179.790 177.584 0.059 0.000 1.169 27 A CA 1.589 53.666 52.037 0.066 0.000 0.635 27 A CB -0.670 18.378 19.000 0.079 0.000 0.810 27 A HN 0.350 nan 8.150 nan 0.000 0.445 28 V N -0.120 119.825 119.914 0.053 0.000 2.244 28 V HA -0.190 3.930 4.120 0.000 0.000 0.244 28 V C 2.986 179.074 176.094 -0.010 0.000 1.042 28 V CA 1.760 64.072 62.300 0.020 0.000 1.006 28 V CB -1.435 30.385 31.823 -0.005 0.000 0.641 28 V HN 0.549 nan 8.190 nan 0.000 0.446 29 A N 0.542 123.358 122.820 -0.006 0.000 2.139 29 A HA -0.108 4.212 4.320 0.000 0.000 0.221 29 A C 2.078 179.702 177.584 0.067 0.000 1.159 29 A CA 1.822 53.887 52.037 0.047 0.000 0.662 29 A CB -0.880 18.197 19.000 0.128 0.000 0.796 29 A HN 0.627 nan 8.150 nan 0.000 0.463 30 G N -1.239 107.586 108.800 0.043 0.000 3.126 30 G HA2 0.430 4.390 3.960 0.000 0.000 0.224 30 G HA3 0.430 4.390 3.960 0.000 0.000 0.224 30 G C 0.596 175.507 174.900 0.019 0.000 1.142 30 G CA 0.540 45.660 45.100 0.034 0.000 0.759 30 G HN 0.720 nan 8.290 nan 0.000 0.550 31 G N -0.435 108.369 108.800 0.007 0.000 2.462 31 G HA2 0.571 4.531 3.960 0.000 0.000 0.319 31 G HA3 0.571 4.531 3.960 0.000 0.000 0.319 31 G C 0.272 175.136 174.900 -0.059 0.000 1.171 31 G CA -0.014 45.076 45.100 -0.017 0.000 0.920 31 G HN 0.487 nan 8.290 nan 0.000 0.499 32 A N 1.864 124.628 122.820 -0.093 0.000 2.584 32 A HA 0.388 4.708 4.320 0.000 0.000 0.239 32 A C -1.478 176.018 177.584 -0.146 0.000 1.043 32 A CA -0.396 51.570 52.037 -0.118 0.000 0.756 32 A CB -0.283 18.628 19.000 -0.148 0.000 0.963 32 A HN 0.527 nan 8.150 nan 0.000 0.511 33 P HA 0.216 nan 4.420 nan 0.000 0.272 33 P C -0.493 176.728 177.300 -0.131 0.000 1.223 33 P CA -0.027 63.015 63.100 -0.096 0.000 0.784 33 P CB 0.980 32.642 31.700 -0.063 0.000 0.923 34 S N -0.172 115.453 115.700 -0.125 0.000 2.540 34 S HA 0.707 5.178 4.470 0.000 0.000 0.275 34 S C -0.157 174.381 174.600 -0.102 0.000 1.123 34 S CA -0.543 57.578 58.200 -0.130 0.000 0.907 34 S CB 1.566 64.662 63.200 -0.172 0.000 1.081 34 S HN 0.555 nan 8.310 nan 0.000 0.476 35 V N 0.658 120.525 119.914 -0.078 0.000 2.735 35 V HA 0.992 5.112 4.120 0.000 0.000 0.310 35 V C 0.053 176.122 176.094 -0.042 0.000 1.061 35 V CA -0.715 61.548 62.300 -0.062 0.000 0.913 35 V CB 1.932 33.737 31.823 -0.030 0.000 1.005 35 V HN 0.997 nan 8.190 nan 0.000 0.428 36 G N 3.139 111.911 108.800 -0.046 0.000 2.687 36 G HA2 0.738 4.699 3.960 0.000 0.000 0.301 36 G HA3 0.738 4.699 3.960 0.000 0.000 0.301 36 G C -1.323 173.587 174.900 0.017 0.000 1.416 36 G CA -0.482 44.614 45.100 -0.006 0.000 1.005 36 G HN 0.826 nan 8.290 nan 0.000 0.509 37 I N 1.275 121.869 120.570 0.041 0.000 2.499 37 I HA 0.351 4.521 4.170 0.000 0.000 0.288 37 I C -0.167 175.983 176.117 0.055 0.000 1.048 37 I CA -0.835 60.496 61.300 0.051 0.000 1.062 37 I CB 2.704 40.734 38.000 0.049 0.000 1.238 37 I HN 0.365 nan 8.210 nan 0.000 0.426 38 K N 5.656 126.088 120.400 0.053 0.000 2.231 38 K HA 0.494 4.814 4.320 0.000 0.000 0.275 38 K C 0.525 177.139 176.600 0.023 0.000 1.105 38 K CA -0.272 56.036 56.287 0.035 0.000 0.931 38 K CB 1.046 33.553 32.500 0.013 0.000 1.296 38 K HN 0.821 nan 8.250 nan 0.000 0.446 39 A N 3.836 126.672 122.820 0.028 0.000 2.265 39 A HA 0.216 4.536 4.320 0.000 0.000 0.213 39 A C 1.129 178.720 177.584 0.012 0.000 1.255 39 A CA 0.594 52.645 52.037 0.024 0.000 0.862 39 A CB -0.606 18.415 19.000 0.035 0.000 0.852 39 A HN 1.110 nan 8.150 nan 0.000 0.484 40 A N 0.190 123.008 122.820 -0.003 0.000 2.829 40 A HA -0.229 4.091 4.320 0.000 0.000 0.267 40 A C 0.659 178.242 177.584 -0.001 0.000 1.370 40 A CA 1.498 53.526 52.037 -0.015 0.000 0.900 40 A CB -2.174 16.816 19.000 -0.016 0.000 1.044 40 A HN 1.661 nan 8.150 nan 0.000 0.691 41 N N -2.663 116.045 118.700 0.014 0.000 2.300 41 N HA 0.408 5.148 4.740 0.000 0.000 0.231 41 N C 0.019 175.550 175.510 0.036 0.000 1.406 41 N CA 1.072 54.136 53.050 0.024 0.000 1.064 41 N CB -0.341 38.159 38.487 0.021 0.000 1.280 41 N HN 2.146 nan 8.380 nan 0.000 0.547 42 G N -0.026 108.800 108.800 0.044 0.000 2.326 42 G HA2 0.266 4.226 3.960 0.000 0.000 0.478 42 G HA3 0.266 4.226 3.960 0.000 0.000 0.478 42 G C -1.823 173.113 174.900 0.059 0.000 1.551 42 G CA -0.402 44.733 45.100 0.057 0.000 0.946 42 G HN 0.202 nan 8.290 nan 0.000 0.671 43 V N 0.290 120.253 119.914 0.081 0.000 2.881 43 V HA 0.878 4.998 4.120 0.000 0.000 0.316 43 V C 0.135 176.271 176.094 0.071 0.000 1.070 43 V CA -0.880 61.471 62.300 0.084 0.000 0.976 43 V CB 2.004 33.899 31.823 0.120 0.000 1.038 43 V HN 0.943 nan 8.190 nan 0.000 0.446 44 V N 3.348 123.297 119.914 0.059 0.000 2.709 44 V HA 0.565 4.685 4.120 0.000 0.000 0.308 44 V C -0.748 175.373 176.094 0.045 0.000 1.062 44 V CA -0.460 61.859 62.300 0.032 0.000 0.901 44 V CB 1.917 33.740 31.823 0.001 0.000 1.003 44 V HN 0.617 nan 8.190 nan 0.000 0.425 45 L N 3.634 124.885 121.223 0.045 0.000 2.386 45 L HA 0.982 5.323 4.340 0.000 0.000 0.271 45 L C -0.236 176.639 176.870 0.008 0.000 0.993 45 L CA -0.547 54.321 54.840 0.048 0.000 0.819 45 L CB 2.100 44.229 42.059 0.116 0.000 1.294 45 L HN 0.792 nan 8.230 nan 0.000 0.414 46 A N 1.528 124.340 122.820 -0.015 0.000 2.547 46 A HA 0.810 5.130 4.320 0.000 0.000 0.297 46 A C -0.949 176.601 177.584 -0.058 0.000 1.056 46 A CA -0.417 51.599 52.037 -0.034 0.000 0.688 46 A CB 2.314 21.292 19.000 -0.036 0.000 1.282 46 A HN 0.539 nan 8.150 nan 0.000 0.400 47 T N -0.216 114.297 114.554 -0.068 0.000 2.816 47 T HA 0.496 4.846 4.350 0.000 0.000 0.299 47 T C -1.332 173.316 174.700 -0.088 0.000 1.230 47 T CA -0.327 61.709 62.100 -0.107 0.000 1.007 47 T CB 1.627 70.388 68.868 -0.178 0.000 1.289 47 T HN 0.774 nan 8.240 nan 0.000 0.508 48 E N 1.929 122.067 120.200 -0.103 0.000 1.996 48 E HA 0.235 4.586 4.350 0.000 0.000 0.280 48 E C -0.045 176.513 176.600 -0.070 0.000 1.092 48 E CA -0.212 56.142 56.400 -0.077 0.000 0.862 48 E CB 0.362 30.015 29.700 -0.077 0.000 1.066 48 E HN 0.402 nan 8.360 nan 0.000 0.396 49 K N 4.896 125.273 120.400 -0.038 0.000 3.226 49 K HA 0.061 4.381 4.320 0.000 0.000 0.268 49 K C -0.361 176.236 176.600 -0.006 0.000 1.217 49 K CA -0.357 55.925 56.287 -0.009 0.000 1.242 49 K CB 0.072 32.586 32.500 0.023 0.000 1.389 49 K HN 0.241 nan 8.250 nan 0.000 0.406 50 K N 2.189 122.573 120.400 -0.026 0.000 2.395 50 K HA -0.051 4.269 4.320 0.000 0.000 0.283 50 K C 0.051 176.625 176.600 -0.042 0.000 1.068 50 K CA 0.413 56.677 56.287 -0.039 0.000 1.039 50 K CB 0.821 33.292 32.500 -0.048 0.000 0.924 50 K HN 0.458 nan 8.250 nan 0.000 0.468 51 Q N 2.266 122.024 119.800 -0.071 0.000 2.282 51 Q HA 0.444 4.785 4.340 0.000 0.000 0.260 51 Q C 0.876 176.670 176.000 -0.344 0.000 0.964 51 Q CA -0.110 55.597 55.803 -0.160 0.000 0.880 51 Q CB 0.808 29.523 28.738 -0.038 0.000 1.286 51 Q HN 0.660 nan 8.270 nan 0.000 0.445 52 K N 1.089 121.124 120.400 -0.609 0.000 2.011 52 K HA 0.434 4.754 4.320 0.000 0.000 0.215 52 K C 1.748 178.084 176.600 -0.439 0.000 0.978 52 K CA 1.399 57.394 56.287 -0.487 0.000 1.028 52 K CB -1.496 30.702 32.500 -0.503 0.000 0.968 52 K HN 2.018 nan 8.250 nan 0.000 0.511 53 S N -0.855 114.578 115.700 -0.444 0.000 2.589 53 S HA 0.400 4.870 4.470 0.000 0.000 0.256 53 S C 1.665 176.183 174.600 -0.138 0.000 1.383 53 S CA 0.942 59.023 58.200 -0.199 0.000 0.983 53 S CB -0.532 62.631 63.200 -0.061 0.000 0.908 53 S HN 1.711 nan 8.310 nan 0.000 0.572 54 I N -0.218 120.334 120.570 -0.030 0.000 3.578 54 I HA 0.338 4.508 4.170 0.000 0.000 0.295 54 I C 1.898 178.059 176.117 0.074 0.000 1.280 54 I CA 0.476 61.783 61.300 0.012 0.000 1.347 54 I CB -1.460 36.545 38.000 0.008 0.000 1.051 54 I HN 0.673 nan 8.210 nan 0.000 0.460 55 L N -0.722 120.572 121.223 0.120 0.000 2.201 55 L HA -0.026 4.314 4.340 0.000 0.000 0.212 55 L C 0.989 177.999 176.870 0.234 0.000 1.105 55 L CA 0.385 55.322 54.840 0.161 0.000 0.775 55 L CB -0.717 41.444 42.059 0.170 0.000 0.913 55 L HN 0.489 nan 8.230 nan 0.000 0.440 56 Y N 0.966 121.266 120.300 -0.000 0.000 2.620 56 Y HA -0.064 4.486 4.550 0.000 0.000 0.330 56 Y C 0.792 176.691 175.900 -0.003 0.000 1.186 56 Y CA -0.681 57.418 58.100 -0.002 0.000 1.467 56 Y CB -0.149 38.310 38.460 -0.000 0.000 1.262 56 Y HN -0.049 nan 8.280 nan 0.000 0.550 57 D N 3.900 124.351 120.400 0.084 0.000 2.494 57 D HA 0.065 4.705 4.640 0.000 0.000 0.217 57 D C 0.399 176.723 176.300 0.041 0.000 1.153 57 D CA -0.056 53.972 54.000 0.047 0.000 0.954 57 D CB 0.411 41.214 40.800 0.004 0.000 1.034 57 D HN 0.618 nan 8.370 nan 0.000 0.518 58 E N 1.897 122.140 120.200 0.071 0.000 2.236 58 E HA -0.322 4.028 4.350 0.000 0.000 0.205 58 E C 2.316 178.928 176.600 0.020 0.000 1.028 58 E CA 2.186 58.623 56.400 0.062 0.000 0.827 58 E CB -0.369 29.372 29.700 0.068 0.000 0.735 58 E HN 0.561 nan 8.360 nan 0.000 0.470 59 R N 1.000 121.509 120.500 0.014 0.000 2.082 59 R HA -0.151 4.189 4.340 0.000 0.000 0.228 59 R C 2.435 178.634 176.300 -0.168 0.000 1.140 59 R CA 2.125 58.224 56.100 -0.002 0.000 0.920 59 R CB -2.063 28.256 30.300 0.033 0.000 0.828 59 R HN 0.456 nan 8.270 nan 0.000 0.430 60 S N -1.011 114.619 115.700 -0.117 0.000 2.462 60 S HA -0.103 4.367 4.470 0.000 0.000 0.255 60 S C 0.732 175.188 174.600 -0.240 0.000 1.058 60 S CA 1.483 59.598 58.200 -0.142 0.000 1.019 60 S CB -0.753 62.393 63.200 -0.090 0.000 0.801 60 S HN 0.593 nan 8.310 nan 0.000 0.491 61 V N 1.451 121.163 119.914 -0.336 0.000 2.888 61 V HA 0.508 4.628 4.120 0.000 0.000 0.309 61 V C -0.856 174.996 176.094 -0.403 0.000 1.114 61 V CA -0.985 61.130 62.300 -0.307 0.000 0.940 61 V CB 2.094 33.862 31.823 -0.091 0.000 1.021 61 V HN 0.454 nan 8.190 nan 0.000 0.426 62 H N 2.218 121.354 119.070 0.111 0.000 2.797 62 H HA 0.555 5.111 4.556 0.000 0.000 0.372 62 H C -0.300 175.156 175.328 0.214 0.000 1.168 62 H CA -0.813 55.316 56.048 0.135 0.000 1.163 62 H CB 2.635 32.470 29.762 0.122 0.000 1.778 62 H HN 0.551 nan 8.280 nan 0.000 0.551 63 K N 0.363 120.974 120.400 0.350 0.000 2.399 63 K HA 0.215 4.535 4.320 0.000 0.000 0.196 63 K C -0.021 176.781 176.600 0.338 0.000 1.103 63 K CA 0.224 56.729 56.287 0.362 0.000 0.986 63 K CB 1.181 33.774 32.500 0.155 0.000 0.952 63 K HN 0.074 nan 8.250 nan 0.000 0.541 64 V N 3.484 123.563 119.914 0.275 0.000 2.304 64 V HA 0.183 4.303 4.120 0.000 0.000 0.269 64 V C -0.357 175.908 176.094 0.286 0.000 1.036 64 V CA -0.437 62.020 62.300 0.261 0.000 0.840 64 V CB 0.857 32.793 31.823 0.189 0.000 1.036 64 V HN 0.093 nan 8.190 nan 0.000 0.466 65 E N 6.570 126.937 120.200 0.279 0.000 2.195 65 E HA 0.475 4.825 4.350 0.000 0.000 0.271 65 E C -2.668 173.928 176.600 -0.006 0.000 0.923 65 E CA -2.223 54.271 56.400 0.157 0.000 0.790 65 E CB 2.649 32.404 29.700 0.092 0.000 1.155 65 E HN 0.331 nan 8.360 nan 0.000 0.402 66 P HA 0.267 nan 4.420 nan 0.000 0.292 66 P C 0.348 177.526 177.300 -0.202 0.000 1.287 66 P CA -0.388 62.617 63.100 -0.157 0.000 0.800 66 P CB 1.284 33.044 31.700 0.099 0.000 0.945 67 I N 1.724 122.101 120.570 -0.321 0.000 2.512 67 I HA 0.036 4.206 4.170 0.000 0.000 0.247 67 I C 1.673 177.661 176.117 -0.214 0.000 1.094 67 I CA 1.430 62.574 61.300 -0.259 0.000 1.427 67 I CB -1.105 36.715 38.000 -0.300 0.000 1.149 67 I HN 0.404 nan 8.210 nan 0.000 0.438 68 T N -1.975 112.427 114.554 -0.253 0.000 2.724 68 T HA 0.344 4.694 4.350 0.000 0.000 0.274 68 T C 0.822 175.471 174.700 -0.084 0.000 0.984 68 T CA -0.577 61.422 62.100 -0.167 0.000 1.024 68 T CB 1.891 70.639 68.868 -0.200 0.000 1.320 68 T HN -0.015 nan 8.240 nan 0.000 0.555 69 K N 0.205 120.622 120.400 0.027 0.000 2.211 69 K HA -0.057 4.263 4.320 0.000 0.000 0.203 69 K C 1.551 178.257 176.600 0.177 0.000 1.050 69 K CA 1.430 57.773 56.287 0.092 0.000 0.945 69 K CB -0.269 32.275 32.500 0.074 0.000 0.732 69 K HN 0.707 nan 8.250 nan 0.000 0.451 70 H N -1.346 117.733 119.070 0.014 0.000 2.923 70 H HA 0.272 4.828 4.556 0.000 0.000 0.268 70 H C 0.120 175.462 175.328 0.023 0.000 1.148 70 H CA -0.393 55.692 56.048 0.062 0.000 1.146 70 H CB 0.403 30.188 29.762 0.038 0.000 1.607 70 H HN -0.103 nan 8.280 nan 0.000 0.566 71 I N 1.146 121.404 120.570 -0.520 0.000 2.797 71 I HA 0.661 4.831 4.170 0.000 0.000 0.307 71 I C 0.581 176.164 176.117 -0.889 0.000 1.033 71 I CA -0.456 60.504 61.300 -0.567 0.000 1.071 71 I CB 1.810 39.464 38.000 -0.576 0.000 1.255 71 I HN 0.324 nan 8.210 nan 0.000 0.445 72 G N 3.415 111.648 108.800 -0.946 0.000 2.692 72 G HA2 0.735 4.695 3.960 0.000 0.000 0.291 72 G HA3 0.735 4.695 3.960 0.000 0.000 0.291 72 G C -1.795 172.825 174.900 -0.467 0.000 1.423 72 G CA -0.453 43.789 45.100 -1.430 0.000 0.843 72 G HN 0.415 nan 8.290 nan 0.000 0.486 73 L N -0.402 120.694 121.223 -0.212 0.000 2.409 73 L HA 0.853 5.193 4.340 0.000 0.000 0.255 73 L C -0.428 176.573 176.870 0.218 0.000 1.027 73 L CA -1.258 53.622 54.840 0.066 0.000 0.834 73 L CB 2.535 44.673 42.059 0.132 0.000 1.426 73 L HN 0.703 nan 8.230 nan 0.000 0.411 74 V N -1.304 118.726 119.914 0.194 0.000 3.204 74 V HA 0.635 4.755 4.120 0.000 0.000 0.298 74 V C -1.609 174.467 176.094 -0.030 0.000 1.328 74 V CA -0.829 61.507 62.300 0.061 0.000 1.035 74 V CB 1.655 33.476 31.823 -0.003 0.000 1.095 74 V HN 0.828 nan 8.190 nan 0.000 0.442 75 Y N -0.682 119.355 120.300 -0.439 0.000 2.818 75 Y HA 0.937 5.487 4.550 0.000 0.000 0.322 75 Y C -0.592 175.151 175.900 -0.261 0.000 1.323 75 Y CA -0.963 56.904 58.100 -0.389 0.000 1.090 75 Y CB 1.801 39.840 38.460 -0.702 0.000 1.328 75 Y HN 0.660 nan 8.280 nan 0.000 0.482 76 S N 0.552 116.146 115.700 -0.176 0.000 2.750 76 S HA 0.720 5.190 4.470 0.000 0.000 0.276 76 S C -0.241 174.395 174.600 0.060 0.000 1.165 76 S CA -0.147 57.924 58.200 -0.216 0.000 1.047 76 S CB 0.852 63.955 63.200 -0.162 0.000 1.056 76 S HN 1.546 nan 8.310 nan 0.000 0.481 77 G N 2.957 111.835 108.800 0.130 0.000 2.295 77 G HA2 0.052 4.012 3.960 0.000 0.000 0.155 77 G HA3 0.052 4.012 3.960 0.000 0.000 0.155 77 G C -1.345 173.721 174.900 0.276 0.000 1.307 77 G CA -0.976 44.240 45.100 0.194 0.000 1.140 77 G HN 0.554 nan 8.290 nan 0.000 0.470 78 M N 2.558 122.275 119.600 0.194 0.000 2.220 78 M HA 0.360 4.840 4.480 0.000 0.000 0.343 78 M C 1.763 178.100 176.300 0.062 0.000 1.470 78 M CA 0.506 55.888 55.300 0.136 0.000 1.161 78 M CB 1.004 33.661 32.600 0.095 0.000 1.737 78 M HN 0.824 nan 8.290 nan 0.000 0.464 79 G N 4.105 112.960 108.800 0.093 0.000 2.491 79 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 79 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 79 G C -1.031 173.827 174.900 -0.071 0.000 1.180 79 G CA 0.805 45.872 45.100 -0.055 0.000 0.774 79 G HN 0.523 nan 8.290 nan 0.000 0.562 80 P HA -0.019 nan 4.420 nan 0.000 0.216 80 P C 1.043 178.344 177.300 0.002 0.000 1.150 80 P CA 1.402 64.500 63.100 -0.003 0.000 0.837 80 P CB 0.024 31.730 31.700 0.010 0.000 0.786 81 D N -2.083 118.340 120.400 0.037 0.000 2.117 81 D HA -0.195 4.445 4.640 0.000 0.000 0.197 81 D C 1.782 178.103 176.300 0.036 0.000 0.987 81 D CA 1.010 55.087 54.000 0.128 0.000 0.829 81 D CB -1.109 39.824 40.800 0.223 0.000 0.961 81 D HN 0.127 nan 8.370 nan 0.000 0.460 82 Y N 1.774 121.921 120.300 -0.255 0.000 2.014 82 Y HA -0.310 4.240 4.550 0.000 0.000 0.272 82 Y C 2.469 178.212 175.900 -0.261 0.000 1.164 82 Y CA 2.049 59.913 58.100 -0.393 0.000 1.114 82 Y CB -0.570 37.355 38.460 -0.892 0.000 0.961 82 Y HN -0.203 nan 8.280 nan 0.000 0.489 83 R N -0.356 119.983 120.500 -0.269 0.000 2.140 83 R HA -0.223 4.117 4.340 0.000 0.000 0.250 83 R C 2.195 178.363 176.300 -0.220 0.000 1.150 83 R CA 2.285 58.221 56.100 -0.273 0.000 0.966 83 R CB -0.830 29.401 30.300 -0.115 0.000 0.869 83 R HN 0.387 nan 8.270 nan 0.000 0.445 84 V N 0.619 120.449 119.914 -0.140 0.000 2.255 84 V HA -0.266 3.854 4.120 0.000 0.000 0.247 84 V C 2.220 178.223 176.094 -0.152 0.000 1.051 84 V CA 2.033 64.283 62.300 -0.083 0.000 1.018 84 V CB -0.399 31.447 31.823 0.037 0.000 0.641 84 V HN 0.359 nan 8.190 nan 0.000 0.445 85 L N -0.467 120.576 121.223 -0.301 0.000 2.265 85 L HA -0.129 4.211 4.340 0.000 0.000 0.215 85 L C 2.316 178.982 176.870 -0.340 0.000 1.117 85 L CA 0.746 55.351 54.840 -0.391 0.000 0.782 85 L CB -0.539 41.219 42.059 -0.502 0.000 0.914 85 L HN 0.221 nan 8.230 nan 0.000 0.441 86 V N -0.970 118.696 119.914 -0.413 0.000 2.453 86 V HA -0.279 3.841 4.120 0.000 0.000 0.247 86 V C 2.477 178.440 176.094 -0.217 0.000 1.048 86 V CA 1.714 63.776 62.300 -0.396 0.000 1.049 86 V CB -0.754 30.753 31.823 -0.528 0.000 0.672 86 V HN 0.546 nan 8.190 nan 0.000 0.457 87 H N 0.561 119.495 119.070 -0.227 0.000 2.423 87 H HA -0.117 4.439 4.556 0.000 0.000 0.297 87 H C 2.419 177.669 175.328 -0.129 0.000 1.075 87 H CA 1.821 57.780 56.048 -0.149 0.000 1.342 87 H CB 0.267 29.961 29.762 -0.114 0.000 1.395 87 H HN 0.239 nan 8.280 nan 0.000 0.530 88 R N 0.816 121.265 120.500 -0.086 0.000 2.119 88 R HA 0.072 4.412 4.340 0.000 0.000 0.222 88 R C 2.353 178.553 176.300 -0.167 0.000 1.088 88 R CA 1.287 57.322 56.100 -0.107 0.000 0.984 88 R CB -0.610 29.647 30.300 -0.071 0.000 0.884 88 R HN 0.316 nan 8.270 nan 0.000 0.447 89 A N 0.393 123.094 122.820 -0.198 0.000 1.872 89 A HA -0.064 4.256 4.320 0.000 0.000 0.214 89 A C 2.126 179.594 177.584 -0.193 0.000 1.187 89 A CA 1.234 53.151 52.037 -0.199 0.000 0.614 89 A CB -0.382 18.485 19.000 -0.221 0.000 0.826 89 A HN 0.309 nan 8.150 nan 0.000 0.442 90 R N -0.448 119.923 120.500 -0.215 0.000 2.105 90 R HA -0.144 4.196 4.340 0.000 0.000 0.239 90 R C 2.343 178.531 176.300 -0.186 0.000 1.135 90 R CA 1.777 57.757 56.100 -0.200 0.000 0.967 90 R CB -0.237 29.937 30.300 -0.211 0.000 0.861 90 R HN 0.563 nan 8.270 nan 0.000 0.442 91 K N 0.848 121.103 120.400 -0.241 0.000 2.025 91 K HA -0.093 4.227 4.320 0.000 0.000 0.207 91 K C 2.047 178.590 176.600 -0.095 0.000 1.049 91 K CA 1.091 57.261 56.287 -0.195 0.000 0.933 91 K CB -0.046 32.305 32.500 -0.249 0.000 0.714 91 K HN 0.090 nan 8.250 nan 0.000 0.438 92 L N 0.441 121.608 121.223 -0.093 0.000 2.127 92 L HA -0.188 4.152 4.340 0.000 0.000 0.211 92 L C 2.488 179.357 176.870 -0.003 0.000 1.089 92 L CA 1.149 55.963 54.840 -0.043 0.000 0.757 92 L CB -0.458 41.556 42.059 -0.075 0.000 0.899 92 L HN 0.298 nan 8.230 nan 0.000 0.434 93 A N -0.846 121.946 122.820 -0.046 0.000 1.972 93 A HA -0.192 4.128 4.320 0.000 0.000 0.219 93 A C 2.242 179.884 177.584 0.097 0.000 1.169 93 A CA 1.202 53.231 52.037 -0.013 0.000 0.635 93 A CB -0.217 18.730 19.000 -0.089 0.000 0.810 93 A HN 0.378 nan 8.150 nan 0.000 0.446 94 Q N -0.226 119.611 119.800 0.062 0.000 2.096 94 Q HA -0.113 4.227 4.340 0.000 0.000 0.197 94 Q C 2.058 178.140 176.000 0.136 0.000 0.964 94 Q CA 1.483 57.352 55.803 0.111 0.000 0.838 94 Q CB -0.568 28.193 28.738 0.039 0.000 0.906 94 Q HN 0.834 nan 8.270 nan 0.000 0.444 95 Q N -0.536 119.316 119.800 0.087 0.000 2.234 95 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 95 Q C 1.647 177.700 176.000 0.088 0.000 0.980 95 Q CA 1.209 57.047 55.803 0.057 0.000 0.869 95 Q CB -0.187 28.572 28.738 0.034 0.000 0.912 95 Q HN 0.365 nan 8.270 nan 0.000 0.436 96 Y N -0.393 119.949 120.300 0.070 0.000 2.176 96 Y HA -0.275 4.275 4.550 0.000 0.000 0.291 96 Y C 2.137 178.145 175.900 0.179 0.000 1.122 96 Y CA 1.382 59.574 58.100 0.155 0.000 1.128 96 Y CB -0.268 38.291 38.460 0.165 0.000 1.005 96 Y HN 0.060 nan 8.280 nan 0.000 0.509 97 Y N 0.554 121.010 120.300 0.262 0.000 2.207 97 Y HA -0.278 4.272 4.550 0.000 0.000 0.287 97 Y C 2.071 177.981 175.900 0.016 0.000 1.156 97 Y CA 1.776 59.971 58.100 0.158 0.000 1.182 97 Y CB -0.579 37.965 38.460 0.139 0.000 0.979 97 Y HN 0.180 nan 8.280 nan 0.000 0.521 98 L N -1.600 119.588 121.223 -0.059 0.000 2.046 98 L HA -0.231 4.110 4.340 0.000 0.000 0.208 98 L C 2.302 179.000 176.870 -0.286 0.000 1.077 98 L CA 1.168 55.907 54.840 -0.169 0.000 0.747 98 L CB -0.694 41.323 42.059 -0.070 0.000 0.896 98 L HN 0.091 nan 8.230 nan 0.000 0.432 99 V N -1.455 118.247 119.914 -0.353 0.000 2.323 99 V HA -0.274 3.846 4.120 0.000 0.000 0.244 99 V C 1.884 177.562 176.094 -0.692 0.000 1.041 99 V CA 1.751 63.706 62.300 -0.575 0.000 1.025 99 V CB -0.498 30.824 31.823 -0.835 0.000 0.656 99 V HN 0.348 nan 8.190 nan 0.000 0.451 100 Y N -1.128 118.942 120.300 -0.384 0.000 2.497 100 Y HA 0.108 4.658 4.550 0.000 0.000 0.265 100 Y C 1.600 177.325 175.900 -0.292 0.000 1.111 100 Y CA -0.068 57.821 58.100 -0.351 0.000 1.288 100 Y CB 0.355 38.512 38.460 -0.505 0.000 1.082 100 Y HN 0.146 nan 8.280 nan 0.000 0.536 101 Q N 0.330 119.914 119.800 -0.359 0.000 2.416 101 Q HA -0.260 4.080 4.340 0.000 0.000 0.235 101 Q C -0.186 175.725 176.000 -0.148 0.000 0.773 101 Q CA 1.401 56.872 55.803 -0.553 0.000 1.286 101 Q CB -1.787 26.788 28.738 -0.273 0.000 1.556 101 Q HN 0.695 nan 8.270 nan 0.000 0.650 102 E N 0.442 120.732 120.200 0.150 0.000 2.248 102 E HA 0.484 4.834 4.350 0.000 0.000 0.267 102 E C -2.641 174.301 176.600 0.570 0.000 0.877 102 E CA -2.321 54.287 56.400 0.347 0.000 0.759 102 E CB 2.092 31.922 29.700 0.216 0.000 1.182 102 E HN -0.227 nan 8.360 nan 0.000 0.418 103 P HA 0.001 nan 4.420 nan 0.000 0.266 103 P C -0.303 177.129 177.300 0.221 0.000 1.195 103 P CA 0.155 63.398 63.100 0.238 0.000 0.768 103 P CB 0.384 32.002 31.700 -0.138 0.000 0.838 104 I N 5.023 125.676 120.570 0.137 0.000 2.598 104 I HA 0.076 4.246 4.170 0.000 0.000 0.284 104 I C -2.072 173.898 176.117 -0.245 0.000 1.140 104 I CA -2.166 58.861 61.300 -0.455 0.000 1.420 104 I CB 0.724 38.343 38.000 -0.636 0.000 1.387 104 I HN 0.229 nan 8.210 nan 0.000 0.553 105 P HA 0.028 nan 4.420 nan 0.000 0.263 105 P C 0.562 177.680 177.300 -0.304 0.000 1.195 105 P CA 0.099 63.058 63.100 -0.236 0.000 0.762 105 P CB 0.637 32.187 31.700 -0.251 0.000 0.799 106 T N 2.695 117.096 114.554 -0.255 0.000 2.649 106 T HA -0.302 4.048 4.350 0.000 0.000 0.268 106 T C 1.769 176.192 174.700 -0.462 0.000 1.036 106 T CA 2.196 64.119 62.100 -0.295 0.000 1.157 106 T CB -0.659 68.121 68.868 -0.147 0.000 0.861 106 T HN 0.470 nan 8.240 nan 0.000 0.445 107 A N 1.355 123.846 122.820 -0.547 0.000 1.908 107 A HA -0.177 4.143 4.320 0.000 0.000 0.218 107 A C 2.414 179.667 177.584 -0.551 0.000 1.181 107 A CA 1.362 52.997 52.037 -0.670 0.000 0.627 107 A CB -0.530 18.264 19.000 -0.343 0.000 0.818 107 A HN 0.358 nan 8.150 nan 0.000 0.445 108 Q N -0.881 118.669 119.800 -0.418 0.000 2.084 108 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 108 Q C 2.135 177.905 176.000 -0.385 0.000 0.978 108 Q CA 1.473 57.058 55.803 -0.363 0.000 0.844 108 Q CB -0.690 27.829 28.738 -0.364 0.000 0.898 108 Q HN 0.643 nan 8.270 nan 0.000 0.426 109 L N 0.168 121.147 121.223 -0.406 0.000 2.083 109 L HA -0.137 4.203 4.340 0.000 0.000 0.209 109 L C 2.166 178.813 176.870 -0.372 0.000 1.083 109 L CA 1.024 55.656 54.840 -0.348 0.000 0.752 109 L CB -0.273 41.593 42.059 -0.322 0.000 0.899 109 L HN -0.056 nan 8.230 nan 0.000 0.433 110 V N -0.437 119.183 119.914 -0.490 0.000 2.261 110 V HA -0.336 3.784 4.120 0.000 0.000 0.246 110 V C 2.512 178.219 176.094 -0.645 0.000 1.047 110 V CA 2.124 64.086 62.300 -0.562 0.000 1.015 110 V CB -0.695 30.645 31.823 -0.805 0.000 0.642 110 V HN 0.545 nan 8.190 nan 0.000 0.446 111 Q N -0.385 118.972 119.800 -0.738 0.000 2.077 111 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 111 Q C 2.488 178.267 176.000 -0.368 0.000 0.989 111 Q CA 2.060 57.468 55.803 -0.658 0.000 0.853 111 Q CB -0.284 28.190 28.738 -0.441 0.000 0.907 111 Q HN 0.570 nan 8.270 nan 0.000 0.418 112 R N -0.292 120.040 120.500 -0.280 0.000 2.073 112 R HA -0.123 4.217 4.340 0.000 0.000 0.234 112 R C 2.328 178.529 176.300 -0.164 0.000 1.134 112 R CA 1.498 57.494 56.100 -0.172 0.000 0.952 112 R CB -0.327 29.892 30.300 -0.136 0.000 0.850 112 R HN 0.103 nan 8.270 nan 0.000 0.433 113 V N 0.792 120.579 119.914 -0.211 0.000 2.515 113 V HA -0.178 3.942 4.120 0.000 0.000 0.250 113 V C 2.338 178.324 176.094 -0.179 0.000 1.058 113 V CA 1.753 63.934 62.300 -0.197 0.000 1.064 113 V CB -0.572 31.117 31.823 -0.223 0.000 0.675 113 V HN 0.411 nan 8.190 nan 0.000 0.461 114 A N -0.748 121.947 122.820 -0.207 0.000 1.933 114 A HA -0.219 4.101 4.320 0.000 0.000 0.218 114 A C 2.517 180.067 177.584 -0.056 0.000 1.175 114 A CA 2.154 54.108 52.037 -0.138 0.000 0.628 114 A CB -0.689 18.185 19.000 -0.209 0.000 0.814 114 A HN 0.453 nan 8.150 nan 0.000 0.444 115 S N -0.752 114.907 115.700 -0.070 0.000 2.382 115 S HA -0.116 4.354 4.470 0.000 0.000 0.228 115 S C 1.907 176.535 174.600 0.046 0.000 1.027 115 S CA 1.386 59.583 58.200 -0.006 0.000 0.991 115 S CB -0.381 62.808 63.200 -0.020 0.000 0.823 115 S HN 0.359 nan 8.310 nan 0.000 0.469 116 V N 2.183 122.113 119.914 0.026 0.000 2.270 116 V HA -0.203 3.917 4.120 0.000 0.000 0.245 116 V C 2.262 178.489 176.094 0.222 0.000 1.043 116 V CA 1.892 64.257 62.300 0.108 0.000 1.014 116 V CB -0.632 31.195 31.823 0.005 0.000 0.645 116 V HN 0.513 nan 8.190 nan 0.000 0.447 117 M N -0.452 119.200 119.600 0.086 0.000 2.195 117 M HA -0.249 4.231 4.480 0.000 0.000 0.260 117 M C 2.334 178.798 176.300 0.274 0.000 1.066 117 M CA 1.798 57.219 55.300 0.201 0.000 1.089 117 M CB -0.583 32.033 32.600 0.027 0.000 1.377 117 M HN 0.366 nan 8.290 nan 0.000 0.411 118 Q N 0.987 120.891 119.800 0.173 0.000 2.123 118 Q HA -0.182 4.158 4.340 0.000 0.000 0.199 118 Q C 1.654 177.749 176.000 0.160 0.000 0.966 118 Q CA 1.529 57.418 55.803 0.142 0.000 0.845 118 Q CB -0.151 28.644 28.738 0.095 0.000 0.907 118 Q HN 0.632 nan 8.270 nan 0.000 0.439 119 E N -0.643 119.677 120.200 0.201 0.000 2.085 119 E HA -0.198 4.152 4.350 0.000 0.000 0.194 119 E C 0.610 177.291 176.600 0.136 0.000 0.994 119 E CA 0.957 57.457 56.400 0.166 0.000 0.801 119 E CB -0.060 29.770 29.700 0.218 0.000 0.743 119 E HN 0.362 nan 8.360 nan 0.000 0.453 120 Y N 0.095 120.439 120.300 0.072 0.000 2.473 120 Y HA 0.019 4.569 4.550 0.000 0.000 0.329 120 Y C 1.500 177.379 175.900 -0.035 0.000 1.207 120 Y CA 1.106 59.191 58.100 -0.025 0.000 1.266 120 Y CB 0.134 38.496 38.460 -0.163 0.000 1.091 120 Y HN 0.138 nan 8.280 nan 0.000 0.501 121 T N -5.304 109.304 114.554 0.090 0.000 3.043 121 T HA 0.153 4.503 4.350 0.000 0.000 0.272 121 T C 1.112 175.796 174.700 -0.026 0.000 0.990 121 T CA 0.074 62.189 62.100 0.025 0.000 0.897 121 T CB 0.381 69.268 68.868 0.032 0.000 1.111 121 T HN 0.336 nan 8.240 nan 0.000 0.529 122 Q N 0.167 119.952 119.800 -0.025 0.000 2.427 122 Q HA 0.401 4.742 4.340 0.000 0.000 0.249 122 Q C 0.103 176.072 176.000 -0.053 0.000 0.783 122 Q CA -0.061 55.722 55.803 -0.032 0.000 0.978 122 Q CB 0.989 29.725 28.738 -0.004 0.000 1.273 122 Q HN 0.359 nan 8.270 nan 0.000 0.524 123 S N 0.619 116.260 115.700 -0.098 0.000 2.573 123 S HA 0.318 4.788 4.470 0.000 0.000 0.277 123 S C 0.305 174.815 174.600 -0.151 0.000 1.346 123 S CA 0.192 58.307 58.200 -0.142 0.000 1.034 123 S CB 0.795 63.848 63.200 -0.245 0.000 0.879 123 S HN 0.421 nan 8.310 nan 0.000 0.528 124 G N -0.038 108.675 108.800 -0.146 0.000 2.569 124 G HA2 0.446 4.407 3.960 0.000 0.000 0.249 124 G HA3 0.446 4.407 3.960 0.000 0.000 0.249 124 G C 1.093 175.857 174.900 -0.228 0.000 1.216 124 G CA -0.102 44.890 45.100 -0.180 0.000 0.845 124 G HN 1.426 nan 8.290 nan 0.000 0.568 125 G N -1.486 107.153 108.800 -0.268 0.000 2.196 125 G HA2 -0.065 3.895 3.960 0.000 0.000 0.268 125 G HA3 -0.065 3.895 3.960 0.000 0.000 0.268 125 G C 0.436 175.258 174.900 -0.130 0.000 0.975 125 G CA 1.299 46.291 45.100 -0.180 0.000 0.648 125 G HN 1.956 nan 8.290 nan 0.000 0.538 126 V N -2.865 116.963 119.914 -0.143 0.000 3.046 126 V HA 0.969 5.090 4.120 0.000 0.000 0.316 126 V C 0.112 176.172 176.094 -0.056 0.000 1.104 126 V CA -0.901 61.327 62.300 -0.121 0.000 1.006 126 V CB 1.766 33.434 31.823 -0.257 0.000 1.058 126 V HN 0.829 nan 8.190 nan 0.000 0.440 127 R N 0.780 121.265 120.500 -0.026 0.000 2.732 127 R HA 0.791 5.131 4.340 0.000 0.000 0.278 127 R C -2.952 173.335 176.300 -0.022 0.000 0.976 127 R CA -1.894 54.200 56.100 -0.008 0.000 0.963 127 R CB 1.318 31.620 30.300 0.003 0.000 1.150 127 R HN 0.476 nan 8.270 nan 0.000 0.478 128 P HA 0.022 nan 4.420 nan 0.000 0.270 128 P C -0.939 176.337 177.300 -0.040 0.000 1.223 128 P CA -0.136 62.980 63.100 0.026 0.000 0.785 128 P CB 0.280 32.025 31.700 0.075 0.000 0.923 129 F N 0.223 120.187 119.950 0.023 0.000 2.495 129 F HA 0.252 4.779 4.527 0.000 0.000 0.365 129 F C 1.792 177.604 175.800 0.019 0.000 1.090 129 F CA 0.475 58.459 58.000 -0.027 0.000 1.235 129 F CB -0.027 38.921 39.000 -0.087 0.000 1.119 129 F HN 0.266 nan 8.300 nan 0.000 0.562 130 G N 3.404 112.316 108.800 0.187 0.000 3.458 130 G HA2 0.426 4.387 3.960 0.000 0.000 0.256 130 G HA3 0.426 4.387 3.960 0.000 0.000 0.256 130 G C -0.786 174.206 174.900 0.154 0.000 0.938 130 G CA -0.058 45.128 45.100 0.145 0.000 1.890 130 G HN 0.521 nan 8.290 nan 0.000 0.639 131 V N -0.436 119.578 119.914 0.167 0.000 3.242 131 V HA 0.761 4.882 4.120 0.000 0.000 0.298 131 V C -0.955 175.212 176.094 0.122 0.000 1.352 131 V CA -0.647 61.744 62.300 0.151 0.000 1.052 131 V CB 2.650 34.557 31.823 0.140 0.000 1.101 131 V HN 0.296 nan 8.190 nan 0.000 0.446 132 S N 2.599 118.368 115.700 0.115 0.000 2.547 132 S HA 0.829 5.299 4.470 0.000 0.000 0.281 132 S C -1.220 173.440 174.600 0.099 0.000 1.118 132 S CA -0.443 57.811 58.200 0.089 0.000 0.947 132 S CB 1.444 64.671 63.200 0.045 0.000 1.053 132 S HN 0.536 nan 8.310 nan 0.000 0.482 133 L N 2.960 124.246 121.223 0.105 0.000 2.319 133 L HA 0.691 5.031 4.340 0.000 0.000 0.267 133 L C -0.965 175.973 176.870 0.113 0.000 1.011 133 L CA -0.844 54.068 54.840 0.120 0.000 0.818 133 L CB 1.152 43.287 42.059 0.126 0.000 1.316 133 L HN 0.376 nan 8.230 nan 0.000 0.432 134 L N 3.107 124.392 121.223 0.103 0.000 2.377 134 L HA 0.487 4.827 4.340 0.000 0.000 0.270 134 L C -1.126 175.816 176.870 0.121 0.000 0.991 134 L CA -0.437 54.467 54.840 0.107 0.000 0.851 134 L CB 1.626 43.711 42.059 0.044 0.000 1.218 134 L HN 0.414 nan 8.230 nan 0.000 0.420 135 I N 2.949 123.616 120.570 0.161 0.000 2.385 135 I HA 0.374 4.544 4.170 0.000 0.000 0.294 135 I C 0.268 176.494 176.117 0.181 0.000 0.988 135 I CA -0.370 60.998 61.300 0.114 0.000 1.265 135 I CB 1.464 39.505 38.000 0.068 0.000 1.388 135 I HN 0.549 nan 8.210 nan 0.000 0.480 136 C N 3.154 122.519 119.300 0.107 0.000 2.498 136 C HA 1.031 5.491 4.460 0.000 0.000 0.316 136 C C -0.025 175.043 174.990 0.130 0.000 1.209 136 C CA -0.339 58.782 59.018 0.171 0.000 1.518 136 C CB 0.633 28.490 27.740 0.196 0.000 2.147 136 C HN 1.092 nan 8.230 nan 0.000 0.483 137 G N -0.149 108.782 108.800 0.218 0.000 2.677 137 G HA2 0.737 4.697 3.960 0.000 0.000 0.291 137 G HA3 0.737 4.697 3.960 0.000 0.000 0.291 137 G C -1.331 173.758 174.900 0.315 0.000 1.435 137 G CA 0.011 45.230 45.100 0.198 0.000 0.826 137 G HN 2.136 nan 8.290 nan 0.000 0.491 138 W N -0.774 120.716 121.300 0.316 0.000 2.406 138 W HA 0.719 5.379 4.660 0.000 0.000 0.308 138 W C -0.124 176.565 176.519 0.283 0.000 0.965 138 W CA -0.732 56.789 57.345 0.294 0.000 1.589 138 W CB 0.052 29.640 29.460 0.214 0.000 1.417 138 W HN 1.285 nan 8.180 nan 0.000 0.415 139 N N 1.181 120.064 118.700 0.306 0.000 2.511 139 N HA 0.705 5.445 4.740 0.000 0.000 0.249 139 N C 0.461 176.087 175.510 0.194 0.000 0.971 139 N CA 0.643 53.791 53.050 0.163 0.000 0.938 139 N CB 0.820 39.327 38.487 0.033 0.000 1.131 139 N HN 2.138 nan 8.380 nan 0.000 0.505 140 E N -0.121 120.147 120.200 0.112 0.000 2.267 140 E HA 0.188 4.539 4.350 0.000 0.000 0.229 140 E C 1.926 178.600 176.600 0.123 0.000 1.193 140 E CA 1.546 58.009 56.400 0.106 0.000 0.695 140 E CB -2.235 27.529 29.700 0.107 0.000 1.219 140 E HN 2.807 nan 8.360 nan 0.000 0.391 141 G N -1.666 107.196 108.800 0.103 0.000 4.039 141 G HA2 0.065 4.026 3.960 0.000 0.000 0.220 141 G HA3 0.065 4.026 3.960 0.000 0.000 0.220 141 G C 1.266 176.215 174.900 0.082 0.000 1.391 141 G CA 2.221 47.370 45.100 0.080 0.000 0.920 141 G HN 2.342 nan 8.290 nan 0.000 0.599 142 R N 1.940 122.490 120.500 0.084 0.000 2.543 142 R HA 0.646 4.986 4.340 0.000 0.000 0.277 142 R C -2.257 174.042 176.300 -0.002 0.000 1.074 142 R CA -0.143 55.941 56.100 -0.027 0.000 1.076 142 R CB -0.596 29.602 30.300 -0.170 0.000 0.993 142 R HN 0.530 nan 8.270 nan 0.000 0.459 143 P HA 0.432 nan 4.420 nan 0.000 0.284 143 P C -1.288 175.953 177.300 -0.099 0.000 1.258 143 P CA -0.359 62.769 63.100 0.047 0.000 0.824 143 P CB 0.736 32.456 31.700 0.032 0.000 1.038 144 Y N 0.975 121.337 120.300 0.103 0.000 2.545 144 Y HA 0.674 5.224 4.550 0.000 0.000 0.348 144 Y C -0.493 175.453 175.900 0.077 0.000 1.002 144 Y CA -0.913 57.239 58.100 0.088 0.000 1.039 144 Y CB 1.963 40.587 38.460 0.274 0.000 1.271 144 Y HN 0.140 nan 8.280 nan 0.000 0.467 145 L N 3.133 124.398 121.223 0.070 0.000 2.476 145 L HA 0.703 5.043 4.340 0.000 0.000 0.269 145 L C -2.140 174.695 176.870 -0.059 0.000 0.965 145 L CA -0.583 54.315 54.840 0.096 0.000 0.845 145 L CB 0.904 43.017 42.059 0.090 0.000 1.259 145 L HN 0.505 nan 8.230 nan 0.000 0.403 146 F N 2.386 122.491 119.950 0.258 0.000 2.620 146 F HA 0.700 5.227 4.527 0.000 0.000 0.320 146 F C -0.407 175.568 175.800 0.290 0.000 1.069 146 F CA -0.479 57.710 58.000 0.315 0.000 0.953 146 F CB 2.171 41.317 39.000 0.244 0.000 1.322 146 F HN 0.474 nan 8.300 nan 0.000 0.479 147 Q N 1.359 121.533 119.800 0.625 0.000 2.289 147 Q HA 0.605 4.945 4.340 0.000 0.000 0.270 147 Q C -1.767 174.490 176.000 0.429 0.000 1.038 147 Q CA -0.637 55.440 55.803 0.457 0.000 0.812 147 Q CB 2.149 31.151 28.738 0.440 0.000 1.300 147 Q HN 0.741 nan 8.270 nan 0.000 0.427 148 S N 1.926 117.778 115.700 0.254 0.000 2.521 148 S HA 0.725 5.195 4.470 0.000 0.000 0.295 148 S C -0.981 173.706 174.600 0.144 0.000 1.098 148 S CA -0.759 57.535 58.200 0.156 0.000 0.999 148 S CB 1.573 64.816 63.200 0.071 0.000 1.034 148 S HN 0.697 nan 8.310 nan 0.000 0.483 149 D N 1.040 121.528 120.400 0.147 0.000 2.525 149 D HA 0.592 5.232 4.640 0.000 0.000 0.249 149 D C -2.244 174.129 176.300 0.122 0.000 1.072 149 D CA -2.039 52.048 54.000 0.145 0.000 1.067 149 D CB -0.085 40.831 40.800 0.194 0.000 1.282 149 D HN 0.219 nan 8.370 nan 0.000 0.587 150 P HA -0.291 nan 4.420 nan 0.000 0.219 150 P C 1.393 178.777 177.300 0.139 0.000 1.158 150 P CA 2.674 65.865 63.100 0.152 0.000 0.895 150 P CB -0.125 31.657 31.700 0.138 0.000 0.792 151 S N -2.022 113.748 115.700 0.116 0.000 2.440 151 S HA -0.034 4.436 4.470 0.000 0.000 0.238 151 S C 1.749 176.405 174.600 0.095 0.000 1.010 151 S CA 1.279 59.537 58.200 0.097 0.000 0.972 151 S CB -1.456 61.802 63.200 0.097 0.000 0.774 151 S HN 0.370 nan 8.310 nan 0.000 0.501 152 G N 0.248 109.104 108.800 0.092 0.000 2.159 152 G HA2 0.020 3.980 3.960 0.000 0.000 0.227 152 G HA3 0.020 3.980 3.960 0.000 0.000 0.227 152 G C 0.105 175.051 174.900 0.077 0.000 0.986 152 G CA -0.037 45.110 45.100 0.078 0.000 0.651 152 G HN 1.319 nan 8.290 nan 0.000 0.523 153 A N -0.109 122.731 122.820 0.033 0.000 2.304 153 A HA 0.887 5.207 4.320 0.000 0.000 0.301 153 A C -0.236 177.181 177.584 -0.279 0.000 1.132 153 A CA -0.059 51.921 52.037 -0.096 0.000 0.819 153 A CB 0.582 19.496 19.000 -0.144 0.000 1.094 153 A HN 1.667 nan 8.150 nan 0.000 0.492 154 Y N -0.826 119.104 120.300 -0.616 0.000 2.605 154 Y HA 0.878 5.428 4.550 0.000 0.000 0.343 154 Y C -1.251 174.185 175.900 -0.773 0.000 1.036 154 Y CA -1.761 55.977 58.100 -0.604 0.000 1.065 154 Y CB 1.339 39.694 38.460 -0.176 0.000 1.288 154 Y HN 0.501 nan 8.280 nan 0.000 0.481 155 F N 0.028 120.169 119.950 0.319 0.000 2.645 155 F HA 0.828 5.356 4.527 0.000 0.000 0.310 155 F C -0.577 175.417 175.800 0.324 0.000 1.102 155 F CA -1.721 56.379 58.000 0.166 0.000 0.952 155 F CB 1.699 40.703 39.000 0.007 0.000 1.326 155 F HN 0.776 nan 8.300 nan 0.000 0.456 156 A N 0.932 123.872 122.820 0.201 0.000 2.276 156 A HA 0.726 5.046 4.320 0.000 0.000 0.316 156 A C -1.854 175.656 177.584 -0.122 0.000 1.229 156 A CA -0.437 51.461 52.037 -0.231 0.000 0.851 156 A CB 0.264 18.965 19.000 -0.498 0.000 1.165 156 A HN 0.705 nan 8.150 nan 0.000 0.513 157 W N 1.438 122.663 121.300 -0.125 0.000 2.706 157 W HA 0.526 5.186 4.660 0.000 0.000 0.346 157 W C 0.956 177.427 176.519 -0.081 0.000 1.071 157 W CA -0.631 56.678 57.345 -0.060 0.000 1.206 157 W CB 2.006 31.464 29.460 -0.003 0.000 1.413 157 W HN 0.717 nan 8.180 nan 0.000 0.542 158 K N 1.657 122.181 120.400 0.206 0.000 2.305 158 K HA 0.422 4.742 4.320 0.000 0.000 0.199 158 K C 0.199 176.885 176.600 0.143 0.000 1.047 158 K CA 0.696 57.045 56.287 0.103 0.000 0.976 158 K CB 0.344 32.878 32.500 0.056 0.000 0.765 158 K HN 0.394 nan 8.250 nan 0.000 0.474 159 A N -0.046 122.924 122.820 0.250 0.000 2.574 159 A HA 0.455 4.775 4.320 0.000 0.000 0.298 159 A C -0.788 176.861 177.584 0.107 0.000 0.987 159 A CA -0.570 51.555 52.037 0.146 0.000 0.678 159 A CB 1.278 20.334 19.000 0.095 0.000 1.296 159 A HN -0.043 nan 8.150 nan 0.000 0.420 160 T N -1.077 113.389 114.554 -0.147 0.000 2.654 160 T HA 0.868 5.218 4.350 0.000 0.000 0.303 160 T C -1.486 173.027 174.700 -0.311 0.000 1.656 160 T CA 0.715 62.543 62.100 -0.454 0.000 0.971 160 T CB 0.940 68.907 68.868 -1.502 0.000 1.811 160 T HN 2.642 nan 8.240 nan 0.000 0.483 161 A N -0.054 122.570 122.820 -0.326 0.000 2.587 161 A HA 0.985 5.305 4.320 0.000 0.000 0.293 161 A C -0.532 176.969 177.584 -0.138 0.000 1.087 161 A CA 0.040 51.981 52.037 -0.160 0.000 0.692 161 A CB 1.309 20.282 19.000 -0.045 0.000 1.291 161 A HN 2.007 nan 8.150 nan 0.000 0.407 162 M N -0.153 119.379 119.600 -0.113 0.000 2.520 162 M HA 0.916 5.396 4.480 0.000 0.000 0.283 162 M C 0.636 176.880 176.300 -0.093 0.000 1.237 162 M CA 0.355 55.549 55.300 -0.177 0.000 0.885 162 M CB 0.600 33.064 32.600 -0.227 0.000 1.727 162 M HN 3.036 nan 8.290 nan 0.000 0.468 163 G N 0.590 109.333 108.800 -0.095 0.000 2.428 163 G HA2 0.073 4.033 3.960 0.000 0.000 0.202 163 G HA3 0.073 4.033 3.960 0.000 0.000 0.202 163 G C -0.490 174.474 174.900 0.106 0.000 1.247 163 G CA -0.358 44.729 45.100 -0.022 0.000 1.020 163 G HN 1.265 nan 8.290 nan 0.000 0.529 164 K N 1.459 121.891 120.400 0.052 0.000 2.401 164 K HA 0.250 4.570 4.320 0.000 0.000 0.278 164 K C 0.672 177.303 176.600 0.052 0.000 1.018 164 K CA 0.408 56.730 56.287 0.059 0.000 0.981 164 K CB 0.072 32.578 32.500 0.009 0.000 0.933 164 K HN 0.624 nan 8.250 nan 0.000 0.477 165 N N 1.353 120.070 118.700 0.028 0.000 2.714 165 N HA -0.248 4.493 4.740 0.000 0.000 0.250 165 N C 0.556 176.042 175.510 -0.041 0.000 1.117 165 N CA 1.353 54.378 53.050 -0.042 0.000 0.719 165 N CB -1.676 36.779 38.487 -0.053 0.000 1.081 165 N HN 0.748 nan 8.380 nan 0.000 0.557 166 Y N -0.681 119.591 120.300 -0.047 0.000 2.421 166 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 166 Y C 1.991 177.868 175.900 -0.037 0.000 1.136 166 Y CA 1.211 59.275 58.100 -0.059 0.000 1.255 166 Y CB -0.572 37.847 38.460 -0.068 0.000 0.991 166 Y HN 0.048 nan 8.280 nan 0.000 0.552 167 V N -0.049 119.390 119.914 -0.792 0.000 2.307 167 V HA -0.236 3.884 4.120 0.000 0.000 0.245 167 V C 1.938 177.894 176.094 -0.230 0.000 1.045 167 V CA 2.084 64.012 62.300 -0.620 0.000 1.024 167 V CB -0.903 30.587 31.823 -0.554 0.000 0.651 167 V HN 0.465 nan 8.190 nan 0.000 0.449 168 N N 1.834 120.438 118.700 -0.160 0.000 2.250 168 N HA -0.031 4.709 4.740 0.000 0.000 0.181 168 N C 1.987 177.498 175.510 0.003 0.000 1.017 168 N CA 1.649 54.663 53.050 -0.060 0.000 0.866 168 N CB -0.567 37.882 38.487 -0.064 0.000 0.985 168 N HN 0.595 nan 8.380 nan 0.000 0.429 169 G N 1.458 110.245 108.800 -0.022 0.000 2.448 169 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 169 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 169 G C 1.644 176.604 174.900 0.101 0.000 1.127 169 G CA 0.598 45.713 45.100 0.025 0.000 0.766 169 G HN 0.295 nan 8.290 nan 0.000 0.552 170 K N 0.252 120.685 120.400 0.054 0.000 1.995 170 K HA -0.081 4.240 4.320 0.000 0.000 0.207 170 K C 2.978 179.633 176.600 0.092 0.000 1.041 170 K CA 1.660 57.987 56.287 0.067 0.000 0.942 170 K CB -0.447 32.090 32.500 0.062 0.000 0.731 170 K HN 0.337 nan 8.250 nan 0.000 0.439 171 T N -0.091 114.503 114.554 0.067 0.000 2.685 171 T HA -0.260 4.090 4.350 0.000 0.000 0.268 171 T C 1.784 176.529 174.700 0.075 0.000 1.034 171 T CA 1.589 63.723 62.100 0.057 0.000 1.149 171 T CB -0.825 68.063 68.868 0.034 0.000 0.860 171 T HN 0.320 nan 8.240 nan 0.000 0.449 172 F N 2.399 122.336 119.950 -0.022 0.000 2.065 172 F HA -0.007 4.520 4.527 0.000 0.000 0.298 172 F C 2.054 177.848 175.800 -0.011 0.000 1.112 172 F CA 1.315 59.303 58.000 -0.021 0.000 1.212 172 F CB -0.491 38.491 39.000 -0.030 0.000 0.975 172 F HN 0.098 nan 8.300 nan 0.000 0.476 173 L N -0.051 121.183 121.223 0.018 0.000 2.217 173 L HA -0.147 4.193 4.340 0.000 0.000 0.211 173 L C 2.202 179.022 176.870 -0.084 0.000 1.107 173 L CA 1.210 55.999 54.840 -0.084 0.000 0.783 173 L CB -0.852 41.254 42.059 0.078 0.000 0.919 173 L HN 0.200 nan 8.230 nan 0.000 0.442 174 E N 0.566 120.751 120.200 -0.024 0.000 2.448 174 E HA -0.242 4.108 4.350 0.000 0.000 0.203 174 E C 1.869 178.433 176.600 -0.059 0.000 1.046 174 E CA 1.523 57.919 56.400 -0.007 0.000 0.871 174 E CB 0.146 29.858 29.700 0.019 0.000 0.790 174 E HN 0.535 nan 8.360 nan 0.000 0.545 175 K N -1.425 118.891 120.400 -0.139 0.000 2.929 175 K HA 0.204 4.524 4.320 0.000 0.000 0.188 175 K C 1.614 178.065 176.600 -0.248 0.000 1.654 175 K CA 0.360 56.553 56.287 -0.157 0.000 1.349 175 K CB -0.686 31.737 32.500 -0.129 0.000 1.879 175 K HN 0.031 nan 8.250 nan 0.000 0.626 176 R N 0.306 120.521 120.500 -0.476 0.000 2.425 176 R HA 0.426 4.766 4.340 0.000 0.000 0.206 176 R C 0.802 176.878 176.300 -0.373 0.000 1.117 176 R CA 1.722 57.442 56.100 -0.634 0.000 1.098 176 R CB -2.106 27.181 30.300 -1.688 0.000 0.843 176 R HN 1.898 nan 8.270 nan 0.000 0.480 177 Y N -2.756 117.411 120.300 -0.222 0.000 2.786 177 Y HA 0.639 5.190 4.550 0.000 0.000 0.365 177 Y C -1.255 174.605 175.900 -0.066 0.000 1.171 177 Y CA -1.052 56.982 58.100 -0.109 0.000 1.214 177 Y CB 0.743 39.160 38.460 -0.072 0.000 1.411 177 Y HN 0.364 nan 8.280 nan 0.000 0.485 178 N N 0.289 118.968 118.700 -0.034 0.000 3.106 178 N HA 0.289 5.029 4.740 0.000 0.000 0.253 178 N C -0.693 174.813 175.510 -0.007 0.000 1.506 178 N CA -0.000 53.038 53.050 -0.020 0.000 0.876 178 N CB 1.984 40.455 38.487 -0.026 0.000 1.452 178 N HN 0.939 nan 8.380 nan 0.000 0.542 179 E N 0.177 120.373 120.200 -0.006 0.000 2.570 179 E HA -0.059 4.291 4.350 0.000 0.000 0.263 179 E C -0.300 176.298 176.600 -0.002 0.000 1.390 179 E CA 0.604 57.002 56.400 -0.004 0.000 1.115 179 E CB 0.227 29.921 29.700 -0.011 0.000 0.970 179 E HN 0.542 nan 8.360 nan 0.000 0.545 180 D N -1.619 118.780 120.400 -0.002 0.000 2.921 180 D HA -0.241 4.399 4.640 0.000 0.000 0.202 180 D C -0.076 176.229 176.300 0.009 0.000 1.082 180 D CA 0.858 54.859 54.000 0.001 0.000 1.014 180 D CB -1.200 39.599 40.800 -0.001 0.000 1.120 180 D HN 0.268 nan 8.370 nan 0.000 0.416 181 L N 1.500 122.731 121.223 0.013 0.000 2.559 181 L HA 0.017 4.358 4.340 0.000 0.000 0.274 181 L C 1.411 178.298 176.870 0.029 0.000 1.205 181 L CA 0.788 55.642 54.840 0.024 0.000 0.907 181 L CB 0.361 42.439 42.059 0.031 0.000 1.153 181 L HN 0.076 nan 8.230 nan 0.000 0.490 182 E N 2.053 122.273 120.200 0.033 0.000 2.855 182 E HA 0.235 4.585 4.350 0.000 0.000 0.259 182 E C 1.226 177.855 176.600 0.049 0.000 1.390 182 E CA 0.100 56.521 56.400 0.035 0.000 1.069 182 E CB 0.711 30.429 29.700 0.030 0.000 1.172 182 E HN 0.432 nan 8.360 nan 0.000 0.668 183 L N 0.833 122.086 121.223 0.050 0.000 1.892 183 L HA -0.247 4.094 4.340 0.000 0.000 0.233 183 L C 2.126 179.057 176.870 0.101 0.000 1.090 183 L CA 2.775 57.653 54.840 0.063 0.000 0.821 183 L CB -2.091 40.001 42.059 0.056 0.000 0.896 183 L HN 0.785 nan 8.230 nan 0.000 0.428 184 E N 0.179 120.462 120.200 0.138 0.000 2.301 184 E HA -0.239 4.111 4.350 0.000 0.000 0.202 184 E C 1.813 178.550 176.600 0.229 0.000 1.017 184 E CA 1.480 58.031 56.400 0.252 0.000 0.831 184 E CB -0.483 29.308 29.700 0.151 0.000 0.742 184 E HN 0.834 nan 8.360 nan 0.000 0.491 185 D N 0.029 120.513 120.400 0.139 0.000 2.077 185 D HA -0.111 4.529 4.640 0.000 0.000 0.196 185 D C 1.993 178.387 176.300 0.158 0.000 0.986 185 D CA 1.476 55.557 54.000 0.136 0.000 0.829 185 D CB -0.294 40.556 40.800 0.083 0.000 0.983 185 D HN 0.260 nan 8.370 nan 0.000 0.453 186 A N 1.081 123.971 122.820 0.116 0.000 1.978 186 A HA -0.146 4.174 4.320 0.000 0.000 0.220 186 A C 2.350 180.003 177.584 0.115 0.000 1.170 186 A CA 0.874 52.969 52.037 0.097 0.000 0.636 186 A CB -0.743 18.297 19.000 0.066 0.000 0.810 186 A HN 0.203 nan 8.150 nan 0.000 0.448 187 I N -1.828 118.827 120.570 0.142 0.000 2.252 187 I HA -0.252 3.918 4.170 0.000 0.000 0.245 187 I C 2.501 178.759 176.117 0.235 0.000 1.102 187 I CA 1.599 62.965 61.300 0.110 0.000 1.385 187 I CB -0.553 37.448 38.000 0.001 0.000 1.064 187 I HN 0.535 nan 8.210 nan 0.000 0.414 188 H N 0.150 119.345 119.070 0.208 0.000 2.299 188 H HA -0.193 4.364 4.556 0.000 0.000 0.302 188 H C 2.378 177.784 175.328 0.130 0.000 1.078 188 H CA 1.757 57.917 56.048 0.187 0.000 1.323 188 H CB 0.243 30.090 29.762 0.142 0.000 1.381 188 H HN 0.193 nan 8.280 nan 0.000 0.498 189 T N -0.534 114.110 114.554 0.150 0.000 3.025 189 T HA -0.042 4.308 4.350 0.000 0.000 0.270 189 T C 1.690 176.469 174.700 0.131 0.000 1.126 189 T CA 0.899 63.057 62.100 0.096 0.000 1.105 189 T CB -0.301 68.616 68.868 0.081 0.000 0.884 189 T HN 0.460 nan 8.240 nan 0.000 0.522 190 A N 0.821 123.706 122.820 0.108 0.000 1.901 190 A HA 0.317 4.637 4.320 0.000 0.000 0.210 190 A C 2.115 179.725 177.584 0.043 0.000 1.208 190 A CA 0.589 52.671 52.037 0.075 0.000 0.644 190 A CB -0.347 18.683 19.000 0.050 0.000 0.863 190 A HN 0.591 nan 8.150 nan 0.000 0.454 191 I N 0.423 121.028 120.570 0.057 0.000 2.614 191 I HA -0.198 3.972 4.170 0.000 0.000 0.258 191 I C 2.834 178.947 176.117 -0.007 0.000 1.189 191 I CA 0.981 62.303 61.300 0.037 0.000 1.462 191 I CB -0.515 37.546 38.000 0.102 0.000 1.092 191 I HN 0.349 nan 8.210 nan 0.000 0.442 192 L N -0.133 121.079 121.223 -0.019 0.000 2.049 192 L HA -0.108 4.232 4.340 0.000 0.000 0.203 192 L C 2.700 179.448 176.870 -0.204 0.000 1.074 192 L CA 2.614 57.402 54.840 -0.086 0.000 0.749 192 L CB -1.803 40.225 42.059 -0.052 0.000 0.907 192 L HN 0.337 nan 8.230 nan 0.000 0.439 193 T N -0.901 113.580 114.554 -0.122 0.000 2.897 193 T HA -0.092 4.258 4.350 0.000 0.000 0.271 193 T C 2.039 176.578 174.700 -0.269 0.000 1.084 193 T CA 2.991 64.894 62.100 -0.329 0.000 1.123 193 T CB -0.794 68.152 68.868 0.130 0.000 0.865 193 T HN 0.925 nan 8.240 nan 0.000 0.496 194 L N 0.887 122.020 121.223 -0.151 0.000 2.023 194 L HA 0.376 4.716 4.340 0.000 0.000 0.205 194 L C 3.063 179.847 176.870 -0.144 0.000 1.073 194 L CA 2.420 57.188 54.840 -0.120 0.000 0.745 194 L CB -2.143 39.873 42.059 -0.073 0.000 0.900 194 L HN 0.572 nan 8.230 nan 0.000 0.435 195 K N -0.034 120.280 120.400 -0.144 0.000 2.360 195 K HA -0.197 4.123 4.320 0.000 0.000 0.201 195 K C 1.874 178.367 176.600 -0.178 0.000 1.046 195 K CA 1.549 57.757 56.287 -0.133 0.000 0.940 195 K CB -0.827 31.609 32.500 -0.107 0.000 0.748 195 K HN 0.759 nan 8.250 nan 0.000 0.465 196 E N 0.452 120.482 120.200 -0.283 0.000 2.527 196 E HA -0.073 4.277 4.350 0.000 0.000 0.204 196 E C 1.166 177.645 176.600 -0.201 0.000 1.132 196 E CA 1.151 57.356 56.400 -0.324 0.000 0.905 196 E CB -0.303 29.039 29.700 -0.597 0.000 0.875 196 E HN 0.696 nan 8.360 nan 0.000 0.548 197 S N -3.707 111.904 115.700 -0.149 0.000 2.302 197 S HA 0.053 4.523 4.470 0.000 0.000 0.258 197 S C 0.972 175.523 174.600 -0.082 0.000 0.957 197 S CA 0.014 58.153 58.200 -0.103 0.000 1.330 197 S CB -0.868 62.276 63.200 -0.093 0.000 0.982 197 S HN 0.198 nan 8.310 nan 0.000 0.459 198 F N 3.162 123.060 119.950 -0.086 0.000 2.390 198 F HA 0.548 5.075 4.527 0.000 0.000 0.339 198 F C 0.832 176.597 175.800 -0.058 0.000 1.161 198 F CA 0.346 58.305 58.000 -0.068 0.000 0.940 198 F CB -1.858 37.102 39.000 -0.066 0.000 1.022 198 F HN 0.775 nan 8.300 nan 0.000 0.572 199 E N 2.940 123.109 120.200 -0.051 0.000 2.290 199 E HA 0.591 4.941 4.350 0.000 0.000 0.277 199 E C 0.857 177.433 176.600 -0.039 0.000 1.035 199 E CA 0.216 56.590 56.400 -0.044 0.000 0.873 199 E CB 0.469 30.146 29.700 -0.039 0.000 1.029 199 E HN 2.834 nan 8.360 nan 0.000 0.419 200 G N -0.250 108.529 108.800 -0.035 0.000 2.352 200 G HA2 0.448 4.408 3.960 0.000 0.000 0.324 200 G HA3 0.448 4.408 3.960 0.000 0.000 0.324 200 G C 0.169 175.053 174.900 -0.027 0.000 1.249 200 G CA 0.503 45.584 45.100 -0.031 0.000 1.053 200 G HN 1.613 nan 8.290 nan 0.000 0.492 201 Q N -0.799 118.988 119.800 -0.023 0.000 2.571 201 Q HA 0.722 5.063 4.340 0.000 0.000 0.222 201 Q C 0.736 176.727 176.000 -0.015 0.000 1.167 201 Q CA 0.443 56.236 55.803 -0.017 0.000 0.966 201 Q CB 0.440 29.169 28.738 -0.014 0.000 1.274 201 Q HN 1.374 nan 8.270 nan 0.000 0.552 202 M N 3.651 123.242 119.600 -0.016 0.000 2.842 202 M HA 0.083 4.564 4.480 0.000 0.000 0.314 202 M C 0.545 176.845 176.300 -0.001 0.000 1.646 202 M CA 0.558 55.850 55.300 -0.013 0.000 1.484 202 M CB -0.035 32.554 32.600 -0.017 0.000 1.727 202 M HN 0.803 nan 8.290 nan 0.000 0.468 203 T N 0.707 115.261 114.554 0.000 0.000 2.946 203 T HA 0.310 4.660 4.350 0.000 0.000 0.295 203 T C 0.817 175.525 174.700 0.014 0.000 1.143 203 T CA -0.148 61.957 62.100 0.009 0.000 0.944 203 T CB 0.488 69.360 68.868 0.007 0.000 1.800 203 T HN 0.706 nan 8.240 nan 0.000 0.590 204 E N -0.250 119.961 120.200 0.018 0.000 2.489 204 E HA 0.097 4.447 4.350 0.000 0.000 0.193 204 E C 0.016 176.630 176.600 0.022 0.000 1.057 204 E CA 0.125 56.538 56.400 0.022 0.000 0.866 204 E CB 0.005 29.720 29.700 0.025 0.000 0.916 204 E HN 0.528 nan 8.360 nan 0.000 0.500 205 D N 0.481 120.893 120.400 0.020 0.000 2.500 205 D HA 0.079 4.719 4.640 0.000 0.000 0.217 205 D C 0.681 176.992 176.300 0.019 0.000 1.159 205 D CA -0.057 53.959 54.000 0.026 0.000 0.828 205 D CB 0.226 41.043 40.800 0.027 0.000 1.039 205 D HN 0.234 nan 8.370 nan 0.000 0.512 206 N N 0.533 119.238 118.700 0.007 0.000 2.373 206 N HA 0.127 4.867 4.740 0.000 0.000 0.181 206 N C 0.641 176.147 175.510 -0.007 0.000 1.082 206 N CA 0.267 53.314 53.050 -0.005 0.000 0.885 206 N CB 1.141 39.621 38.487 -0.013 0.000 0.977 206 N HN 0.290 nan 8.380 nan 0.000 0.462 207 I N -2.568 118.002 120.570 0.000 0.000 3.174 207 I HA 0.557 4.727 4.170 0.000 0.000 0.313 207 I C -1.183 174.937 176.117 0.006 0.000 1.155 207 I CA -1.017 60.279 61.300 -0.006 0.000 0.977 207 I CB 2.452 40.444 38.000 -0.013 0.000 1.248 207 I HN -0.242 nan 8.210 nan 0.000 0.453 208 E N 2.291 122.490 120.200 -0.002 0.000 2.321 208 E HA 0.638 4.988 4.350 0.000 0.000 0.281 208 E C -1.945 174.645 176.600 -0.018 0.000 0.910 208 E CA -0.767 55.637 56.400 0.007 0.000 0.770 208 E CB 2.845 32.576 29.700 0.051 0.000 1.225 208 E HN 0.796 nan 8.360 nan 0.000 0.417 209 V N 0.379 120.265 119.914 -0.046 0.000 2.925 209 V HA 1.018 5.138 4.120 0.000 0.000 0.311 209 V C -0.277 175.751 176.094 -0.110 0.000 1.104 209 V CA -0.121 62.136 62.300 -0.072 0.000 0.954 209 V CB 1.624 33.378 31.823 -0.115 0.000 1.022 209 V HN 0.714 nan 8.190 nan 0.000 0.427 210 G N 2.795 111.532 108.800 -0.104 0.000 2.612 210 G HA2 0.825 4.785 3.960 0.000 0.000 0.298 210 G HA3 0.825 4.785 3.960 0.000 0.000 0.298 210 G C -1.125 173.638 174.900 -0.229 0.000 1.336 210 G CA -0.669 44.286 45.100 -0.241 0.000 0.953 210 G HN 1.619 nan 8.290 nan 0.000 0.482 211 I N -1.935 118.405 120.570 -0.384 0.000 2.785 211 I HA 0.769 4.940 4.170 0.000 0.000 0.302 211 I C -0.959 175.036 176.117 -0.204 0.000 1.069 211 I CA -1.150 60.028 61.300 -0.203 0.000 1.045 211 I CB 2.437 40.342 38.000 -0.159 0.000 1.236 211 I HN 0.527 nan 8.210 nan 0.000 0.429 212 C N 6.728 126.050 119.300 0.037 0.000 2.534 212 C HA 0.517 4.977 4.460 0.000 0.000 0.309 212 C C -0.374 174.688 174.990 0.119 0.000 1.072 212 C CA -0.448 58.670 59.018 0.166 0.000 1.441 212 C CB -0.630 27.326 27.740 0.361 0.000 1.906 212 C HN 0.971 nan 8.230 nan 0.000 0.429 213 N N 3.142 121.890 118.700 0.081 0.000 2.502 213 N HA 0.282 5.022 4.740 0.000 0.000 0.280 213 N C 0.052 175.619 175.510 0.094 0.000 1.223 213 N CA -0.327 52.766 53.050 0.072 0.000 0.966 213 N CB 0.642 39.153 38.487 0.040 0.000 1.203 213 N HN 0.518 nan 8.380 nan 0.000 0.565 214 E N -0.442 119.806 120.200 0.080 0.000 2.441 214 E HA 0.166 4.516 4.350 0.000 0.000 0.210 214 E C -0.316 176.324 176.600 0.067 0.000 1.306 214 E CA 0.038 56.488 56.400 0.083 0.000 1.307 214 E CB -0.754 28.986 29.700 0.067 0.000 1.297 214 E HN 0.594 nan 8.360 nan 0.000 0.440 215 A N -0.131 122.731 122.820 0.070 0.000 2.758 215 A HA 0.535 4.855 4.320 0.000 0.000 0.223 215 A C 0.556 178.180 177.584 0.066 0.000 0.877 215 A CA 0.047 52.117 52.037 0.055 0.000 1.152 215 A CB 0.002 19.024 19.000 0.037 0.000 1.239 215 A HN 0.262 nan 8.150 nan 0.000 0.470 216 G N -0.600 108.265 108.800 0.108 0.000 2.663 216 G HA2 0.258 4.218 3.960 0.000 0.000 0.686 216 G HA3 0.258 4.218 3.960 0.000 0.000 0.686 216 G C -0.701 174.299 174.900 0.166 0.000 1.288 216 G CA -0.268 44.916 45.100 0.141 0.000 0.836 216 G HN 1.633 nan 8.290 nan 0.000 0.584 217 F N 2.077 122.050 119.950 0.038 0.000 2.508 217 F HA 0.921 5.448 4.527 0.000 0.000 0.325 217 F C 0.360 176.158 175.800 -0.005 0.000 1.090 217 F CA -0.411 57.597 58.000 0.014 0.000 0.945 217 F CB 1.442 40.441 39.000 -0.002 0.000 1.156 217 F HN 1.007 nan 8.300 nan 0.000 0.463 218 R N 4.624 124.529 120.500 -0.992 0.000 2.733 218 R HA 0.481 4.821 4.340 0.000 0.000 0.272 218 R C -1.910 173.923 176.300 -0.778 0.000 1.029 218 R CA -1.237 54.473 56.100 -0.650 0.000 0.888 218 R CB 1.507 31.642 30.300 -0.274 0.000 1.251 218 R HN 0.820 nan 8.270 nan 0.000 0.464 219 R N 1.860 122.125 120.500 -0.392 0.000 2.474 219 R HA 0.433 4.774 4.340 0.000 0.000 0.295 219 R C -0.606 175.569 176.300 -0.207 0.000 0.980 219 R CA -0.641 55.294 56.100 -0.275 0.000 0.934 219 R CB 1.040 31.230 30.300 -0.184 0.000 1.101 219 R HN 0.588 nan 8.270 nan 0.000 0.469 220 L N 3.524 124.638 121.223 -0.181 0.000 2.350 220 L HA 0.271 4.611 4.340 0.000 0.000 0.275 220 L C 0.897 177.713 176.870 -0.091 0.000 1.099 220 L CA -0.713 54.043 54.840 -0.140 0.000 0.808 220 L CB 1.329 43.287 42.059 -0.168 0.000 1.149 220 L HN 0.802 nan 8.230 nan 0.000 0.442 221 T N -0.855 113.662 114.554 -0.061 0.000 2.813 221 T HA 0.167 4.517 4.350 0.000 0.000 0.297 221 T C -1.845 172.848 174.700 -0.012 0.000 1.036 221 T CA -1.515 60.567 62.100 -0.030 0.000 1.044 221 T CB 0.955 69.814 68.868 -0.016 0.000 0.993 221 T HN 0.366 nan 8.240 nan 0.000 0.535 222 P HA -0.085 nan 4.420 nan 0.000 0.218 222 P C 1.496 178.808 177.300 0.020 0.000 1.146 222 P CA 1.038 64.148 63.100 0.016 0.000 0.813 222 P CB -0.200 31.515 31.700 0.025 0.000 0.778 223 T N -0.025 114.540 114.554 0.018 0.000 2.564 223 T HA -0.162 4.188 4.350 0.000 0.000 0.259 223 T C 1.535 176.260 174.700 0.042 0.000 1.087 223 T CA 1.373 63.488 62.100 0.025 0.000 1.184 223 T CB -0.978 67.902 68.868 0.019 0.000 0.864 223 T HN 0.289 nan 8.240 nan 0.000 0.403 224 E N 0.898 121.124 120.200 0.042 0.000 2.339 224 E HA -0.124 4.226 4.350 0.000 0.000 0.201 224 E C 2.233 178.900 176.600 0.111 0.000 1.015 224 E CA 1.097 57.549 56.400 0.086 0.000 0.841 224 E CB -0.497 29.226 29.700 0.037 0.000 0.754 224 E HN 0.578 nan 8.360 nan 0.000 0.508 225 V N 1.249 121.191 119.914 0.046 0.000 2.331 225 V HA -0.160 3.960 4.120 0.000 0.000 0.242 225 V C 2.408 178.550 176.094 0.081 0.000 1.034 225 V CA 2.479 64.802 62.300 0.038 0.000 1.027 225 V CB -1.432 30.393 31.823 0.004 0.000 0.667 225 V HN 0.202 nan 8.190 nan 0.000 0.457 226 K N 0.266 120.701 120.400 0.059 0.000 2.160 226 K HA -0.302 4.019 4.320 0.000 0.000 0.206 226 K C 1.748 178.386 176.600 0.063 0.000 1.047 226 K CA 2.285 58.602 56.287 0.051 0.000 0.930 226 K CB -1.195 31.326 32.500 0.035 0.000 0.720 226 K HN 0.812 nan 8.250 nan 0.000 0.450 227 D N -0.917 119.534 120.400 0.085 0.000 2.083 227 D HA -0.058 4.582 4.640 0.000 0.000 0.199 227 D C 1.803 178.147 176.300 0.073 0.000 0.980 227 D CA 1.338 55.376 54.000 0.065 0.000 0.851 227 D CB -0.566 40.278 40.800 0.073 0.000 0.997 227 D HN 0.491 nan 8.370 nan 0.000 0.449 228 Y N 0.567 120.846 120.300 -0.035 0.000 2.271 228 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 228 Y C 2.552 178.453 175.900 0.002 0.000 1.189 228 Y CA 1.310 59.383 58.100 -0.045 0.000 1.229 228 Y CB -1.149 37.302 38.460 -0.016 0.000 0.973 228 Y HN 0.027 nan 8.280 nan 0.000 0.537 229 L N -0.259 121.063 121.223 0.165 0.000 2.017 229 L HA 0.023 4.364 4.340 0.000 0.000 0.208 229 L C 2.324 179.245 176.870 0.084 0.000 1.073 229 L CA 2.064 56.973 54.840 0.115 0.000 0.745 229 L CB -1.946 40.158 42.059 0.077 0.000 0.894 229 L HN 0.341 nan 8.230 nan 0.000 0.432 230 A N -0.897 121.950 122.820 0.045 0.000 2.081 230 A HA 0.458 4.778 4.320 0.000 0.000 0.213 230 A C 1.697 179.298 177.584 0.028 0.000 1.374 230 A CA 1.031 53.082 52.037 0.023 0.000 1.203 230 A CB -1.783 17.215 19.000 -0.003 0.000 0.786 230 A HN 2.528 nan 8.150 nan 0.000 0.535 231 A N -4.044 118.832 122.820 0.094 0.000 2.869 231 A HA 0.136 4.457 4.320 0.000 0.000 0.280 231 A C 0.989 178.577 177.584 0.007 0.000 1.458 231 A CA 1.833 53.992 52.037 0.204 0.000 0.776 231 A CB -2.493 16.592 19.000 0.142 0.000 1.028 231 A HN 2.424 nan 8.150 nan 0.000 0.547 232 I N -4.989 115.427 120.570 -0.256 0.000 3.483 232 I HA 1.002 5.172 4.170 0.000 0.000 0.317 232 I C 0.510 176.288 176.117 -0.566 0.000 1.373 232 I CA 1.187 62.212 61.300 -0.459 0.000 1.238 232 I CB -0.894 36.967 38.000 -0.232 0.000 1.085 232 I HN 2.503 nan 8.210 nan 0.000 0.387 233 A N 0.000 122.552 122.820 -0.447 0.000 2.254 233 A HA 0.000 4.320 4.320 0.000 0.000 0.244 233 A CA 0.000 51.743 52.037 -0.490 0.000 0.836 233 A CB 0.000 18.756 19.000 -0.407 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486