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 3kwc_1_C DATA FIRST_RESID 4 DATA SEQUENCE QSYAAPPTPW SRDLAEPEIA PTAYVHSFSN LIGDVRIKDY VHIAPGTSIR DATA SEQUENCE ADEGTPFHIG SRTNIQDGVV IHGLQQGRVI GDDGQEYSVW IGDNVSITHM DATA SEQUENCE ALIHGPAYIG DGCFIGFRST VFNARVGAGC VVMMHVLIQD VEIPPGKYVP DATA SEQUENCE SGMVITTQQQ ADRLPNVEES DIHFAQHVVG INEALLSGYQ cAENIAcIAP DATA SEQUENCE IRNEL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.086 176.000 0.143 0.000 1.003 4 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 4 Q CB 0.000 28.854 28.738 0.193 0.000 1.108 5 S N 1.538 117.231 115.700 -0.013 0.000 2.519 5 S HA 0.782 5.260 4.470 0.013 0.000 0.309 5 S C -1.421 173.136 174.600 -0.072 0.000 1.100 5 S CA -0.134 58.086 58.200 0.034 0.000 1.059 5 S CB 0.655 63.835 63.200 -0.033 0.000 1.008 5 S HN 0.382 nan 8.310 nan 0.000 0.478 6 Y N 1.485 121.760 120.300 -0.042 0.000 2.536 6 Y HA 0.661 5.218 4.550 0.011 0.000 0.347 6 Y C 0.465 176.340 175.900 -0.043 0.000 1.000 6 Y CA -1.084 56.992 58.100 -0.040 0.000 1.051 6 Y CB 1.809 40.247 38.460 -0.037 0.000 1.259 6 Y HN 0.759 nan 8.280 nan 0.000 0.468 7 A N 1.441 124.325 122.820 0.105 0.000 2.351 7 A HA 0.676 5.004 4.320 0.013 0.000 0.257 7 A C -0.068 177.542 177.584 0.043 0.000 1.087 7 A CA -0.207 51.855 52.037 0.042 0.000 0.798 7 A CB -0.094 18.911 19.000 0.008 0.000 1.033 7 A HN 0.849 nan 8.150 nan 0.000 0.488 8 A N 3.133 125.953 122.820 0.000 0.000 2.462 8 A HA 0.543 4.870 4.320 0.013 0.000 0.243 8 A C -2.000 175.567 177.584 -0.029 0.000 1.076 8 A CA -1.005 51.023 52.037 -0.016 0.000 0.773 8 A CB -0.493 18.486 19.000 -0.035 0.000 1.010 8 A HN 0.676 nan 8.150 nan 0.000 0.493 9 P HA 0.285 nan 4.420 nan 0.000 0.274 9 P C -2.775 174.443 177.300 -0.137 0.000 1.231 9 P CA -1.475 61.585 63.100 -0.067 0.000 0.790 9 P CB -0.024 31.641 31.700 -0.058 0.000 0.951 10 P HA 0.209 nan 4.420 nan 0.000 0.271 10 P C -0.346 176.783 177.300 -0.286 0.000 1.216 10 P CA 0.469 63.458 63.100 -0.184 0.000 0.771 10 P CB 0.505 32.130 31.700 -0.125 0.000 0.864 11 T N 2.633 116.935 114.554 -0.421 0.000 2.802 11 T HA 0.381 4.739 4.350 0.013 0.000 0.311 11 T C -2.121 172.223 174.700 -0.593 0.000 1.405 11 T CA -1.355 60.330 62.100 -0.691 0.000 1.016 11 T CB 1.161 69.252 68.868 -1.294 0.000 1.352 11 T HN 0.002 nan 8.240 nan 0.000 0.498 12 P HA 0.013 nan 4.420 nan 0.000 0.219 12 P C 0.744 178.024 177.300 -0.034 0.000 1.146 12 P CA 1.069 64.077 63.100 -0.153 0.000 0.808 12 P CB -0.020 31.701 31.700 0.036 0.000 0.779 13 W N -2.168 119.131 121.300 -0.000 0.000 3.114 13 W HA 0.473 5.140 4.660 0.012 0.000 0.279 13 W C 0.046 176.559 176.519 -0.010 0.000 1.277 13 W CA -0.057 57.286 57.345 -0.003 0.000 1.630 13 W CB -0.291 29.170 29.460 0.001 0.000 1.087 13 W HN -0.201 nan 8.180 nan 0.000 0.637 14 S N 0.779 116.310 115.700 -0.281 0.000 2.603 14 S HA 0.492 4.969 4.470 0.013 0.000 0.274 14 S C -0.302 174.177 174.600 -0.200 0.000 1.168 14 S CA -0.739 57.370 58.200 -0.151 0.000 0.963 14 S CB 1.028 64.187 63.200 -0.068 0.000 1.078 14 S HN 0.220 nan 8.310 nan 0.000 0.477 15 R N 1.705 122.138 120.500 -0.112 0.000 2.600 15 R HA 0.180 4.528 4.340 0.013 0.000 0.392 15 R C 0.286 176.546 176.300 -0.067 0.000 1.032 15 R CA 0.121 56.160 56.100 -0.101 0.000 1.139 15 R CB 0.340 30.589 30.300 -0.086 0.000 1.400 15 R HN 0.681 nan 8.270 nan 0.000 0.566 16 D N 0.606 120.973 120.400 -0.054 0.000 2.355 16 D HA -0.077 4.571 4.640 0.013 0.000 0.218 16 D C 0.614 176.891 176.300 -0.038 0.000 1.004 16 D CA 0.120 54.097 54.000 -0.038 0.000 0.880 16 D CB 0.017 40.801 40.800 -0.027 0.000 0.911 16 D HN 0.157 nan 8.370 nan 0.000 0.528 17 L N -1.182 120.013 121.223 -0.047 0.000 3.678 17 L HA -0.211 4.137 4.340 0.013 0.000 0.425 17 L C 0.469 177.321 176.870 -0.030 0.000 1.240 17 L CA -0.018 54.798 54.840 -0.039 0.000 0.876 17 L CB -2.529 39.508 42.059 -0.037 0.000 1.766 17 L HN 0.205 nan 8.230 nan 0.000 0.917 18 A N 0.401 123.202 122.820 -0.032 0.000 2.445 18 A HA 0.513 4.840 4.320 0.013 0.000 0.242 18 A C 0.617 178.185 177.584 -0.026 0.000 1.075 18 A CA 0.310 52.330 52.037 -0.029 0.000 0.777 18 A CB 0.368 19.347 19.000 -0.034 0.000 1.013 18 A HN 0.494 nan 8.150 nan 0.000 0.493 19 E N 1.405 121.592 120.200 -0.023 0.000 2.299 19 E HA 0.448 4.805 4.350 0.013 0.000 0.265 19 E C -2.714 173.874 176.600 -0.020 0.000 0.911 19 E CA -2.102 54.287 56.400 -0.019 0.000 0.789 19 E CB 1.316 31.003 29.700 -0.023 0.000 1.246 19 E HN 0.420 nan 8.360 nan 0.000 0.427 20 P HA -0.005 nan 4.420 nan 0.000 0.268 20 P C -1.171 176.119 177.300 -0.018 0.000 1.205 20 P CA 0.209 63.300 63.100 -0.016 0.000 0.771 20 P CB 0.408 32.100 31.700 -0.012 0.000 0.858 21 E N 2.747 122.939 120.200 -0.013 0.000 2.092 21 E HA 0.419 4.777 4.350 0.013 0.000 0.271 21 E C -0.435 176.147 176.600 -0.031 0.000 0.919 21 E CA -0.345 56.045 56.400 -0.016 0.000 0.760 21 E CB 0.823 30.523 29.700 -0.000 0.000 1.106 21 E HN 0.371 nan 8.360 nan 0.000 0.408 22 I N 2.494 123.040 120.570 -0.041 0.000 2.410 22 I HA 0.304 4.481 4.170 0.013 0.000 0.286 22 I C 0.190 176.270 176.117 -0.062 0.000 1.009 22 I CA -0.939 60.328 61.300 -0.055 0.000 1.111 22 I CB 1.650 39.615 38.000 -0.058 0.000 1.262 22 I HN 0.526 nan 8.210 nan 0.000 0.443 23 A N 9.110 131.883 122.820 -0.077 0.000 2.567 23 A HA 0.185 4.513 4.320 0.013 0.000 0.240 23 A C -1.223 176.305 177.584 -0.093 0.000 1.053 23 A CA -0.693 51.286 52.037 -0.096 0.000 0.755 23 A CB -0.345 18.572 19.000 -0.139 0.000 0.978 23 A HN 0.629 nan 8.150 nan 0.000 0.507 24 P HA -0.147 nan 4.420 nan 0.000 0.223 24 P C 1.138 178.398 177.300 -0.066 0.000 1.144 24 P CA 1.880 64.942 63.100 -0.062 0.000 0.783 24 P CB -0.255 31.415 31.700 -0.049 0.000 0.771 25 T N -3.985 110.484 114.554 -0.143 0.000 3.107 25 T HA 0.429 4.787 4.350 0.013 0.000 0.249 25 T C 0.909 175.553 174.700 -0.092 0.000 1.096 25 T CA -0.241 61.750 62.100 -0.182 0.000 1.012 25 T CB -0.323 68.198 68.868 -0.579 0.000 0.977 25 T HN 0.054 nan 8.240 nan 0.000 0.527 26 A N 0.939 123.725 122.820 -0.056 0.000 2.302 26 A HA 0.624 4.952 4.320 0.013 0.000 0.285 26 A C -1.018 176.631 177.584 0.110 0.000 1.105 26 A CA -0.771 51.284 52.037 0.031 0.000 0.816 26 A CB 0.356 19.344 19.000 -0.019 0.000 1.067 26 A HN 0.551 nan 8.150 nan 0.000 0.489 27 Y N 1.712 122.052 120.300 0.066 0.000 2.328 27 Y HA 0.507 5.062 4.550 0.008 0.000 0.333 27 Y C -0.871 175.070 175.900 0.068 0.000 0.958 27 Y CA -0.555 57.578 58.100 0.055 0.000 1.167 27 Y CB 1.601 40.108 38.460 0.080 0.000 1.151 27 Y HN 0.403 nan 8.280 nan 0.000 0.470 28 V N 6.354 125.949 119.914 -0.531 0.000 2.357 28 V HA 0.231 4.358 4.120 0.013 0.000 0.284 28 V C 0.076 175.847 176.094 -0.538 0.000 1.018 28 V CA -0.856 61.242 62.300 -0.337 0.000 0.841 28 V CB 0.588 32.289 31.823 -0.202 0.000 0.991 28 V HN 0.751 nan 8.190 nan 0.000 0.437 29 H N 2.569 121.471 119.070 -0.280 0.000 2.897 29 H HA 0.054 4.617 4.556 0.011 0.000 0.347 29 H C 1.226 176.495 175.328 -0.099 0.000 1.068 29 H CA 0.388 56.350 56.048 -0.142 0.000 1.426 29 H CB 1.156 30.908 29.762 -0.015 0.000 1.410 29 H HN 0.688 nan 8.280 nan 0.000 0.597 30 S N 2.650 118.376 115.700 0.043 0.000 2.359 30 S HA -0.204 4.273 4.470 0.013 0.000 0.224 30 S C 0.939 175.616 174.600 0.128 0.000 1.035 30 S CA 0.904 59.138 58.200 0.056 0.000 1.018 30 S CB -0.146 63.100 63.200 0.077 0.000 0.876 30 S HN 0.480 nan 8.310 nan 0.000 0.448 31 F N 3.656 123.625 119.950 0.032 0.000 2.678 31 F HA 0.325 4.857 4.527 0.008 0.000 0.358 31 F C 0.471 176.274 175.800 0.005 0.000 1.256 31 F CA -0.407 57.604 58.000 0.019 0.000 1.278 31 F CB -0.671 38.341 39.000 0.019 0.000 1.681 31 F HN 0.078 nan 8.300 nan 0.000 0.661 32 S N 2.375 117.974 115.700 -0.168 0.000 2.615 32 S HA 0.465 4.942 4.470 0.013 0.000 0.268 32 S C -1.631 172.887 174.600 -0.136 0.000 1.146 32 S CA -1.213 56.873 58.200 -0.191 0.000 0.818 32 S CB 1.573 64.722 63.200 -0.084 0.000 1.111 32 S HN 0.363 nan 8.310 nan 0.000 0.465 33 N N -0.312 118.317 118.700 -0.117 0.000 2.352 33 N HA 0.725 5.472 4.740 0.013 0.000 0.291 33 N C -2.108 173.384 175.510 -0.030 0.000 1.040 33 N CA -0.448 52.560 53.050 -0.070 0.000 0.864 33 N CB 1.227 39.627 38.487 -0.145 0.000 1.440 33 N HN 0.583 nan 8.380 nan 0.000 0.483 34 L N 3.735 124.978 121.223 0.034 0.000 2.385 34 L HA 0.631 4.979 4.340 0.013 0.000 0.273 34 L C -0.872 176.046 176.870 0.080 0.000 0.990 34 L CA -0.529 54.336 54.840 0.043 0.000 0.821 34 L CB 1.603 43.682 42.059 0.033 0.000 1.279 34 L HN 0.568 nan 8.230 nan 0.000 0.412 35 I N 2.324 122.914 120.570 0.033 0.000 2.512 35 I HA 0.710 4.887 4.170 0.013 0.000 0.287 35 I C 0.545 176.640 176.117 -0.035 0.000 1.069 35 I CA -0.327 60.989 61.300 0.027 0.000 1.056 35 I CB 1.764 39.750 38.000 -0.023 0.000 1.229 35 I HN 0.725 nan 8.210 nan 0.000 0.429 36 G N 5.178 113.962 108.800 -0.026 0.000 2.568 36 G HA2 -0.228 3.740 3.960 0.013 0.000 0.222 36 G HA3 -0.228 3.740 3.960 0.013 0.000 0.222 36 G C -0.462 174.379 174.900 -0.099 0.000 1.321 36 G CA -0.423 44.630 45.100 -0.078 0.000 0.893 36 G HN 0.680 nan 8.290 nan 0.000 0.569 37 D N 0.791 121.108 120.400 -0.138 0.000 2.545 37 D HA 0.416 5.063 4.640 0.013 0.000 0.227 37 D C 0.418 176.658 176.300 -0.100 0.000 1.150 37 D CA 0.103 54.047 54.000 -0.093 0.000 1.046 37 D CB -0.160 40.600 40.800 -0.068 0.000 1.098 37 D HN 0.520 nan 8.370 nan 0.000 0.502 38 V N 4.573 124.455 119.914 -0.054 0.000 2.347 38 V HA 0.368 4.495 4.120 0.013 0.000 0.280 38 V C 0.514 176.628 176.094 0.033 0.000 1.021 38 V CA -0.809 61.505 62.300 0.023 0.000 0.847 38 V CB 1.291 33.136 31.823 0.037 0.000 0.990 38 V HN 0.215 nan 8.190 nan 0.000 0.444 39 R N 5.525 126.061 120.500 0.060 0.000 2.233 39 R HA 0.588 4.936 4.340 0.013 0.000 0.334 39 R C -0.944 175.285 176.300 -0.119 0.000 1.037 39 R CA -0.295 55.813 56.100 0.014 0.000 0.920 39 R CB 1.038 31.412 30.300 0.125 0.000 1.137 39 R HN 0.603 nan 8.270 nan 0.000 0.492 40 I N 3.852 124.356 120.570 -0.109 0.000 2.330 40 I HA 0.222 4.400 4.170 0.013 0.000 0.289 40 I C 0.328 176.355 176.117 -0.151 0.000 1.001 40 I CA -0.674 60.536 61.300 -0.150 0.000 1.193 40 I CB 0.930 38.873 38.000 -0.094 0.000 1.345 40 I HN 0.279 nan 8.210 nan 0.000 0.461 41 K N 4.028 124.306 120.400 -0.203 0.000 2.520 41 K HA 0.332 4.660 4.320 0.013 0.000 0.256 41 K C -0.314 176.202 176.600 -0.140 0.000 1.033 41 K CA -0.756 55.435 56.287 -0.160 0.000 1.007 41 K CB 0.474 32.867 32.500 -0.178 0.000 1.330 41 K HN 0.397 nan 8.250 nan 0.000 0.507 42 D N 0.766 121.076 120.400 -0.149 0.000 2.455 42 D HA -0.028 4.619 4.640 0.013 0.000 0.241 42 D C -0.171 176.033 176.300 -0.161 0.000 1.138 42 D CA 0.660 54.481 54.000 -0.298 0.000 0.877 42 D CB 0.105 40.683 40.800 -0.371 0.000 1.187 42 D HN 0.357 nan 8.370 nan 0.000 0.451 43 Y N -1.511 118.793 120.300 0.008 0.000 3.589 43 Y HA -0.247 4.310 4.550 0.012 0.000 0.218 43 Y C 0.053 175.972 175.900 0.032 0.000 1.234 43 Y CA -0.064 58.049 58.100 0.023 0.000 1.576 43 Y CB -2.146 36.321 38.460 0.011 0.000 1.487 43 Y HN 0.095 nan 8.280 nan 0.000 0.616 44 V N 0.946 120.923 119.914 0.105 0.000 2.498 44 V HA 0.165 4.293 4.120 0.013 0.000 0.279 44 V C 0.618 176.825 176.094 0.188 0.000 1.048 44 V CA -0.574 61.781 62.300 0.091 0.000 0.967 44 V CB 1.399 33.217 31.823 -0.008 0.000 0.988 44 V HN 0.433 nan 8.190 nan 0.000 0.473 45 H N 5.690 124.812 119.070 0.087 0.000 2.541 45 H HA 0.527 5.089 4.556 0.011 0.000 0.316 45 H C -0.992 174.396 175.328 0.101 0.000 1.043 45 H CA -0.825 55.311 56.048 0.146 0.000 1.232 45 H CB 1.058 30.920 29.762 0.166 0.000 1.406 45 H HN 0.533 nan 8.280 nan 0.000 0.469 46 I N 5.124 125.679 120.570 -0.024 0.000 2.354 46 I HA 0.291 4.469 4.170 0.013 0.000 0.286 46 I C 0.309 176.334 176.117 -0.153 0.000 1.007 46 I CA -0.517 60.710 61.300 -0.121 0.000 1.167 46 I CB 1.342 39.310 38.000 -0.055 0.000 1.320 46 I HN 0.567 nan 8.210 nan 0.000 0.458 47 A N 8.360 130.990 122.820 -0.317 0.000 2.272 47 A HA 0.659 4.986 4.320 0.013 0.000 0.275 47 A C -2.480 174.967 177.584 -0.228 0.000 1.096 47 A CA -1.438 50.349 52.037 -0.417 0.000 0.822 47 A CB -0.162 18.617 19.000 -0.368 0.000 1.088 47 A HN 0.391 nan 8.150 nan 0.000 0.495 48 P HA 0.268 nan 4.420 nan 0.000 0.266 48 P C 0.824 178.175 177.300 0.086 0.000 1.195 48 P CA 1.935 65.055 63.100 0.034 0.000 0.768 48 P CB 0.558 32.298 31.700 0.067 0.000 0.838 49 G N 0.977 109.840 108.800 0.105 0.000 2.157 49 G HA2 -0.202 3.765 3.960 0.013 0.000 0.248 49 G HA3 -0.202 3.765 3.960 0.013 0.000 0.248 49 G C 0.255 175.101 174.900 -0.089 0.000 0.979 49 G CA 0.235 45.335 45.100 0.000 0.000 0.650 49 G HN 0.816 nan 8.290 nan 0.000 0.529 50 T N -1.610 112.887 114.554 -0.095 0.000 2.909 50 T HA 0.649 5.007 4.350 0.013 0.000 0.289 50 T C 0.119 174.757 174.700 -0.104 0.000 1.005 50 T CA 0.392 62.439 62.100 -0.089 0.000 1.084 50 T CB 2.090 70.910 68.868 -0.079 0.000 0.975 50 T HN 1.129 nan 8.240 nan 0.000 0.509 51 S N 2.331 117.983 115.700 -0.080 0.000 2.707 51 S HA 0.577 5.054 4.470 0.013 0.000 0.312 51 S C -0.780 173.813 174.600 -0.013 0.000 1.116 51 S CA -0.942 57.217 58.200 -0.067 0.000 1.078 51 S CB -0.216 62.932 63.200 -0.086 0.000 0.997 51 S HN 0.677 nan 8.310 nan 0.000 0.477 52 I N 4.840 125.425 120.570 0.025 0.000 2.382 52 I HA 0.523 4.700 4.170 0.013 0.000 0.286 52 I C 0.086 176.308 176.117 0.176 0.000 1.002 52 I CA -0.554 60.824 61.300 0.129 0.000 1.135 52 I CB 1.672 39.748 38.000 0.126 0.000 1.288 52 I HN 0.494 nan 8.210 nan 0.000 0.448 53 R N 5.366 126.055 120.500 0.315 0.000 2.467 53 R HA 0.606 4.953 4.340 0.013 0.000 0.299 53 R C -0.722 175.668 176.300 0.151 0.000 1.120 53 R CA -0.369 55.857 56.100 0.210 0.000 0.940 53 R CB 1.413 31.843 30.300 0.215 0.000 1.161 53 R HN 0.752 nan 8.270 nan 0.000 0.506 54 A N 3.797 126.453 122.820 -0.275 0.000 3.293 54 A HA 0.138 4.466 4.320 0.013 0.000 0.282 54 A C 0.113 177.554 177.584 -0.239 0.000 1.394 54 A CA -0.477 51.143 52.037 -0.695 0.000 1.118 54 A CB -0.160 18.141 19.000 -1.166 0.000 1.133 54 A HN 0.864 nan 8.150 nan 0.000 0.627 55 D N -1.054 119.328 120.400 -0.030 0.000 2.388 55 D HA -0.026 4.621 4.640 0.013 0.000 0.208 55 D C 1.099 177.586 176.300 0.311 0.000 1.035 55 D CA 0.683 54.752 54.000 0.115 0.000 0.875 55 D CB 0.086 40.971 40.800 0.142 0.000 0.984 55 D HN 0.552 nan 8.370 nan 0.000 0.508 56 E N 0.706 121.007 120.200 0.168 0.000 2.205 56 E HA 0.241 4.599 4.350 0.013 0.000 0.219 56 E C 0.900 177.453 176.600 -0.078 0.000 0.948 56 E CA 0.094 56.534 56.400 0.067 0.000 0.993 56 E CB -0.048 29.606 29.700 -0.076 0.000 1.441 56 E HN 0.139 nan 8.360 nan 0.000 0.511 57 G N 0.094 108.811 108.800 -0.138 0.000 2.491 57 G HA2 0.364 4.331 3.960 0.013 0.000 0.242 57 G HA3 0.364 4.331 3.960 0.013 0.000 0.242 57 G C -0.548 174.362 174.900 0.016 0.000 1.266 57 G CA 0.450 45.538 45.100 -0.021 0.000 0.844 57 G HN 0.216 nan 8.290 nan 0.000 0.571 58 T N 2.071 116.651 114.554 0.043 0.000 2.893 58 T HA 0.554 4.912 4.350 0.013 0.000 0.337 58 T C -2.922 171.804 174.700 0.044 0.000 1.587 58 T CA -0.798 61.279 62.100 -0.039 0.000 1.066 58 T CB 2.105 70.913 68.868 -0.101 0.000 1.414 58 T HN 0.423 nan 8.240 nan 0.000 0.488 59 P HA 0.556 nan 4.420 nan 0.000 0.278 59 P C -1.078 176.516 177.300 0.490 0.000 1.266 59 P CA -0.529 62.636 63.100 0.108 0.000 0.807 59 P CB 0.429 32.184 31.700 0.092 0.000 1.094 60 F N -0.245 119.853 119.950 0.247 0.000 2.458 60 F HA 0.406 4.940 4.527 0.012 0.000 0.330 60 F C 0.770 176.700 175.800 0.217 0.000 1.082 60 F CA -0.818 57.313 58.000 0.217 0.000 0.995 60 F CB 0.323 39.362 39.000 0.064 0.000 1.170 60 F HN 0.423 nan 8.300 nan 0.000 0.478 61 H N 2.477 121.591 119.070 0.073 0.000 2.609 61 H HA 0.694 5.259 4.556 0.014 0.000 0.344 61 H C -1.494 173.563 175.328 -0.453 0.000 1.040 61 H CA -0.481 55.387 56.048 -0.300 0.000 1.216 61 H CB 1.129 30.379 29.762 -0.852 0.000 1.529 61 H HN 0.527 nan 8.280 nan 0.000 0.519 62 I N 5.341 125.436 120.570 -0.793 0.000 2.411 62 I HA 0.358 4.535 4.170 0.013 0.000 0.284 62 I C 0.841 176.514 176.117 -0.739 0.000 1.012 62 I CA -0.751 60.173 61.300 -0.627 0.000 1.119 62 I CB 1.705 39.513 38.000 -0.321 0.000 1.261 62 I HN 0.765 nan 8.210 nan 0.000 0.448 63 G N 3.657 112.084 108.800 -0.621 0.000 2.616 63 G HA2 0.321 4.288 3.960 0.013 0.000 0.268 63 G HA3 0.321 4.288 3.960 0.013 0.000 0.268 63 G C 0.130 174.912 174.900 -0.197 0.000 1.213 63 G CA -0.419 44.447 45.100 -0.390 0.000 0.926 63 G HN 0.670 nan 8.290 nan 0.000 0.523 64 S N -1.140 114.510 115.700 -0.084 0.000 2.562 64 S HA 0.272 4.750 4.470 0.013 0.000 0.281 64 S C 0.776 175.399 174.600 0.038 0.000 1.333 64 S CA -0.053 58.148 58.200 0.003 0.000 1.052 64 S CB 0.896 64.136 63.200 0.067 0.000 0.884 64 S HN 0.797 nan 8.310 nan 0.000 0.506 65 R N -0.842 119.716 120.500 0.098 0.000 3.878 65 R HA -0.126 4.221 4.340 0.013 0.000 0.330 65 R C -0.511 175.808 176.300 0.032 0.000 1.186 65 R CA 1.117 57.268 56.100 0.085 0.000 0.885 65 R CB -2.664 27.667 30.300 0.052 0.000 1.377 65 R HN 0.778 nan 8.270 nan 0.000 0.523 66 T N 1.243 115.797 114.554 0.000 0.000 2.882 66 T HA 0.358 4.716 4.350 0.013 0.000 0.287 66 T C 0.146 174.843 174.700 -0.006 0.000 0.992 66 T CA -0.595 61.484 62.100 -0.035 0.000 1.076 66 T CB 1.045 69.850 68.868 -0.104 0.000 0.961 66 T HN 0.386 nan 8.240 nan 0.000 0.490 67 N N 1.863 120.555 118.700 -0.013 0.000 2.314 67 N HA 0.552 5.300 4.740 0.013 0.000 0.304 67 N C -1.275 174.191 175.510 -0.074 0.000 1.073 67 N CA -0.882 52.171 53.050 0.004 0.000 0.822 67 N CB 1.139 39.664 38.487 0.063 0.000 1.280 67 N HN 0.273 nan 8.380 nan 0.000 0.489 68 I N 1.232 121.740 120.570 -0.103 0.000 2.411 68 I HA 0.263 4.440 4.170 0.013 0.000 0.284 68 I C 0.038 176.048 176.117 -0.178 0.000 1.012 68 I CA -0.389 60.830 61.300 -0.136 0.000 1.119 68 I CB 0.875 38.804 38.000 -0.118 0.000 1.261 68 I HN 0.680 nan 8.210 nan 0.000 0.448 69 Q N 3.140 122.826 119.800 -0.191 0.000 2.204 69 Q HA 0.287 4.635 4.340 0.013 0.000 0.175 69 Q C -0.676 175.243 176.000 -0.135 0.000 1.020 69 Q CA -0.839 54.827 55.803 -0.229 0.000 1.078 69 Q CB 0.861 29.343 28.738 -0.426 0.000 1.228 69 Q HN 0.461 nan 8.270 nan 0.000 0.550 70 D N -0.269 120.117 120.400 -0.024 0.000 2.424 70 D HA 0.283 4.931 4.640 0.013 0.000 0.244 70 D C 0.660 176.974 176.300 0.023 0.000 1.134 70 D CA 1.138 55.157 54.000 0.031 0.000 0.881 70 D CB 0.332 41.195 40.800 0.104 0.000 1.191 70 D HN 0.771 nan 8.370 nan 0.000 0.445 71 G N 0.793 109.592 108.800 -0.001 0.000 2.168 71 G HA2 -0.281 3.687 3.960 0.013 0.000 0.263 71 G HA3 -0.281 3.687 3.960 0.013 0.000 0.263 71 G C 0.396 175.279 174.900 -0.028 0.000 0.977 71 G CA 0.103 45.199 45.100 -0.008 0.000 0.659 71 G HN 0.511 nan 8.290 nan 0.000 0.533 72 V N 0.259 120.147 119.914 -0.043 0.000 2.740 72 V HA 0.403 4.531 4.120 0.013 0.000 0.303 72 V C 0.897 176.957 176.094 -0.055 0.000 1.054 72 V CA -0.015 62.253 62.300 -0.053 0.000 1.106 72 V CB 1.692 33.470 31.823 -0.075 0.000 0.957 72 V HN 0.276 nan 8.190 nan 0.000 0.486 73 V N 6.435 126.318 119.914 -0.051 0.000 2.495 73 V HA 0.542 4.669 4.120 0.013 0.000 0.298 73 V C -0.253 175.809 176.094 -0.054 0.000 1.031 73 V CA -0.442 61.831 62.300 -0.046 0.000 0.871 73 V CB 1.766 33.564 31.823 -0.042 0.000 0.988 73 V HN 0.643 nan 8.190 nan 0.000 0.432 74 I N 4.705 125.246 120.570 -0.048 0.000 2.466 74 I HA 0.574 4.751 4.170 0.013 0.000 0.289 74 I C -0.419 175.689 176.117 -0.016 0.000 1.026 74 I CA -0.338 60.884 61.300 -0.130 0.000 1.078 74 I CB 1.677 39.540 38.000 -0.229 0.000 1.249 74 I HN 0.695 nan 8.210 nan 0.000 0.429 75 H N 3.381 122.255 119.070 -0.326 0.000 2.942 75 H HA 0.763 5.326 4.556 0.012 0.000 0.316 75 H C -1.301 173.722 175.328 -0.508 0.000 1.323 75 H CA -0.722 55.175 56.048 -0.252 0.000 1.144 75 H CB 2.847 32.413 29.762 -0.326 0.000 1.866 75 H HN 0.713 nan 8.280 nan 0.000 0.545 76 G N 1.095 109.418 108.800 -0.794 0.000 2.742 76 G HA2 0.393 4.360 3.960 0.013 0.000 0.296 76 G HA3 0.393 4.360 3.960 0.013 0.000 0.296 76 G C -1.340 173.481 174.900 -0.132 0.000 1.436 76 G CA -0.732 44.171 45.100 -0.327 0.000 0.928 76 G HN 0.471 nan 8.290 nan 0.000 0.520 77 L N 1.966 123.303 121.223 0.191 0.000 2.456 77 L HA 0.099 4.447 4.340 0.013 0.000 0.272 77 L C 2.078 178.924 176.870 -0.040 0.000 1.189 77 L CA -0.569 54.351 54.840 0.134 0.000 0.846 77 L CB 1.212 43.388 42.059 0.194 0.000 1.111 77 L HN 0.625 nan 8.230 nan 0.000 0.475 78 Q N 1.615 121.308 119.800 -0.177 0.000 2.045 78 Q HA -0.151 4.197 4.340 0.013 0.000 0.206 78 Q C 0.291 176.171 176.000 -0.200 0.000 0.991 78 Q CA 1.560 57.146 55.803 -0.362 0.000 0.851 78 Q CB 0.292 28.620 28.738 -0.683 0.000 0.911 78 Q HN 0.560 nan 8.270 nan 0.000 0.418 79 Q N -0.699 119.026 119.800 -0.125 0.000 2.230 79 Q HA 0.491 4.838 4.340 0.013 0.000 0.248 79 Q C -0.309 175.685 176.000 -0.010 0.000 0.915 79 Q CA 0.352 56.119 55.803 -0.059 0.000 0.900 79 Q CB 1.570 30.277 28.738 -0.051 0.000 1.229 79 Q HN 0.469 nan 8.270 nan 0.000 0.439 80 G N 2.132 110.934 108.800 0.003 0.000 3.434 80 G HA2 -0.075 3.892 3.960 0.013 0.000 0.686 80 G HA3 -0.075 3.892 3.960 0.013 0.000 0.686 80 G C -0.987 173.943 174.900 0.050 0.000 1.099 80 G CA -0.868 44.245 45.100 0.022 0.000 0.931 80 G HN 0.326 nan 8.290 nan 0.000 0.520 81 R N 0.484 121.013 120.500 0.048 0.000 2.837 81 R HA 0.833 5.181 4.340 0.013 0.000 0.271 81 R C -0.259 176.088 176.300 0.079 0.000 0.993 81 R CA -0.822 55.325 56.100 0.080 0.000 0.931 81 R CB 2.192 32.528 30.300 0.059 0.000 1.206 81 R HN 0.589 nan 8.270 nan 0.000 0.474 82 V N 2.331 122.326 119.914 0.135 0.000 2.919 82 V HA 0.471 4.598 4.120 0.013 0.000 0.316 82 V C 0.079 176.248 176.094 0.125 0.000 1.077 82 V CA -0.994 61.376 62.300 0.117 0.000 0.977 82 V CB 2.289 34.225 31.823 0.188 0.000 1.039 82 V HN 0.469 nan 8.190 nan 0.000 0.441 83 I N 2.739 123.322 120.570 0.022 0.000 2.325 83 I HA 0.385 4.562 4.170 0.013 0.000 0.291 83 I C 0.955 176.990 176.117 -0.136 0.000 1.019 83 I CA 0.258 61.541 61.300 -0.028 0.000 1.302 83 I CB 0.503 38.448 38.000 -0.092 0.000 1.401 83 I HN 0.740 nan 8.210 nan 0.000 0.485 84 G N 4.376 113.051 108.800 -0.208 0.000 2.616 84 G HA2 0.157 4.124 3.960 0.013 0.000 0.268 84 G HA3 0.157 4.124 3.960 0.013 0.000 0.268 84 G C 0.357 174.692 174.900 -0.942 0.000 1.213 84 G CA -0.317 44.117 45.100 -1.111 0.000 0.926 84 G HN 0.611 nan 8.290 nan 0.000 0.523 85 D N -0.528 119.067 120.400 -1.341 0.000 2.347 85 D HA -0.030 4.618 4.640 0.013 0.000 0.215 85 D C 1.634 177.802 176.300 -0.220 0.000 0.976 85 D CA 0.856 54.576 54.000 -0.467 0.000 0.884 85 D CB 0.210 40.915 40.800 -0.158 0.000 0.915 85 D HN 0.524 nan 8.370 nan 0.000 0.526 86 D N -0.765 119.505 120.400 -0.216 0.000 2.340 86 D HA 0.090 4.738 4.640 0.013 0.000 0.220 86 D C 1.508 177.805 176.300 -0.005 0.000 1.039 86 D CA 0.561 54.561 54.000 -0.000 0.000 0.866 86 D CB -0.284 40.603 40.800 0.146 0.000 0.913 86 D HN 0.124 nan 8.370 nan 0.000 0.523 87 G N -0.024 108.738 108.800 -0.063 0.000 2.137 87 G HA2 -0.283 3.685 3.960 0.013 0.000 0.237 87 G HA3 -0.283 3.685 3.960 0.013 0.000 0.237 87 G C -0.117 174.778 174.900 -0.009 0.000 1.002 87 G CA 0.098 45.175 45.100 -0.039 0.000 0.702 87 G HN 0.481 nan 8.290 nan 0.000 0.515 88 Q N -0.471 119.351 119.800 0.037 0.000 2.297 88 Q HA 0.598 4.946 4.340 0.013 0.000 0.268 88 Q C -0.203 175.782 176.000 -0.025 0.000 1.045 88 Q CA -0.775 55.026 55.803 -0.004 0.000 0.861 88 Q CB 1.642 30.375 28.738 -0.008 0.000 1.344 88 Q HN 0.439 nan 8.270 nan 0.000 0.452 89 E N 0.862 120.966 120.200 -0.160 0.000 2.249 89 E HA 0.316 4.673 4.350 0.013 0.000 0.280 89 E C -1.357 175.080 176.600 -0.271 0.000 1.016 89 E CA -0.129 56.215 56.400 -0.093 0.000 0.830 89 E CB 0.873 30.538 29.700 -0.057 0.000 1.081 89 E HN 0.367 nan 8.360 nan 0.000 0.395 90 Y N -0.076 120.309 120.300 0.142 0.000 2.553 90 Y HA 0.080 4.637 4.550 0.012 0.000 0.347 90 Y C 1.035 177.055 175.900 0.200 0.000 1.019 90 Y CA -0.609 57.622 58.100 0.217 0.000 1.032 90 Y CB 1.935 40.596 38.460 0.335 0.000 1.284 90 Y HN 0.514 nan 8.280 nan 0.000 0.466 91 S N 0.647 116.578 115.700 0.386 0.000 2.371 91 S HA 0.065 4.542 4.470 0.013 0.000 0.224 91 S C 0.085 174.846 174.600 0.268 0.000 1.029 91 S CA 0.838 59.224 58.200 0.310 0.000 0.978 91 S CB -0.013 63.398 63.200 0.352 0.000 0.833 91 S HN 0.330 nan 8.310 nan 0.000 0.466 92 V N 2.019 122.119 119.914 0.310 0.000 2.525 92 V HA 0.409 4.536 4.120 0.013 0.000 0.299 92 V C -1.149 175.050 176.094 0.176 0.000 1.034 92 V CA -0.819 61.523 62.300 0.070 0.000 0.863 92 V CB 1.591 33.139 31.823 -0.458 0.000 0.999 92 V HN 0.571 nan 8.190 nan 0.000 0.423 93 W N 7.488 128.751 121.300 -0.061 0.000 2.361 93 W HA 0.695 5.364 4.660 0.014 0.000 0.314 93 W C -1.738 174.634 176.519 -0.245 0.000 1.041 93 W CA -0.820 56.396 57.345 -0.215 0.000 1.241 93 W CB 1.493 30.789 29.460 -0.273 0.000 1.279 93 W HN 0.448 nan 8.180 nan 0.000 0.436 94 I N 6.423 126.656 120.570 -0.561 0.000 2.389 94 I HA 0.337 4.514 4.170 0.013 0.000 0.288 94 I C 1.070 176.771 176.117 -0.693 0.000 0.999 94 I CA -0.498 60.510 61.300 -0.487 0.000 1.129 94 I CB 1.449 39.257 38.000 -0.319 0.000 1.288 94 I HN 0.458 nan 8.210 nan 0.000 0.444 95 G N 4.463 112.969 108.800 -0.490 0.000 2.489 95 G HA2 0.150 4.118 3.960 0.013 0.000 0.271 95 G HA3 0.150 4.118 3.960 0.013 0.000 0.271 95 G C -0.390 174.401 174.900 -0.183 0.000 1.427 95 G CA -0.379 44.540 45.100 -0.302 0.000 1.057 95 G HN 0.509 nan 8.290 nan 0.000 0.532 96 D N 0.051 120.420 120.400 -0.051 0.000 2.313 96 D HA 0.146 4.794 4.640 0.013 0.000 0.247 96 D C 0.489 176.780 176.300 -0.015 0.000 1.094 96 D CA -0.066 53.918 54.000 -0.026 0.000 0.925 96 D CB 0.436 41.254 40.800 0.030 0.000 1.188 96 D HN 0.461 nan 8.370 nan 0.000 0.430 97 N N -0.667 118.026 118.700 -0.011 0.000 2.727 97 N HA -0.165 4.583 4.740 0.013 0.000 0.249 97 N C -0.925 174.580 175.510 -0.008 0.000 1.048 97 N CA 0.142 53.190 53.050 -0.003 0.000 0.714 97 N CB -0.872 37.620 38.487 0.008 0.000 0.959 97 N HN 0.096 nan 8.380 nan 0.000 0.544 98 V N 0.682 120.576 119.914 -0.033 0.000 2.547 98 V HA 0.328 4.455 4.120 0.013 0.000 0.299 98 V C 0.474 176.536 176.094 -0.053 0.000 1.040 98 V CA -0.463 61.812 62.300 -0.042 0.000 0.913 98 V CB 2.143 33.917 31.823 -0.081 0.000 0.992 98 V HN 0.148 nan 8.190 nan 0.000 0.449 99 S N 5.345 121.009 115.700 -0.061 0.000 2.448 99 S HA 0.525 5.003 4.470 0.013 0.000 0.320 99 S C -0.381 174.079 174.600 -0.234 0.000 1.071 99 S CA -0.409 57.718 58.200 -0.121 0.000 1.113 99 S CB 0.441 63.599 63.200 -0.070 0.000 0.972 99 S HN 0.432 nan 8.310 nan 0.000 0.465 100 I N 4.686 125.141 120.570 -0.193 0.000 2.282 100 I HA 0.192 4.370 4.170 0.013 0.000 0.290 100 I C 1.312 177.307 176.117 -0.203 0.000 1.090 100 I CA -0.263 60.918 61.300 -0.198 0.000 1.231 100 I CB -0.308 37.601 38.000 -0.151 0.000 1.434 100 I HN 0.573 nan 8.210 nan 0.000 0.487 101 T N 3.152 117.567 114.554 -0.231 0.000 2.814 101 T HA 0.298 4.655 4.350 0.013 0.000 0.284 101 T C 0.563 175.203 174.700 -0.100 0.000 0.998 101 T CA -0.515 61.473 62.100 -0.187 0.000 0.935 101 T CB 0.502 69.352 68.868 -0.030 0.000 1.167 101 T HN 0.446 nan 8.240 nan 0.000 0.545 102 H N 0.931 120.025 119.070 0.040 0.000 3.157 102 H HA 0.021 4.584 4.556 0.012 0.000 0.299 102 H C 0.954 176.265 175.328 -0.028 0.000 0.961 102 H CA 0.907 56.909 56.048 -0.077 0.000 1.428 102 H CB -0.285 29.312 29.762 -0.275 0.000 1.459 102 H HN 0.738 nan 8.280 nan 0.000 0.566 103 M N -0.789 118.848 119.600 0.061 0.000 2.899 103 M HA -0.243 4.245 4.480 0.013 0.000 0.195 103 M C 0.471 176.776 176.300 0.009 0.000 0.603 103 M CA 0.823 56.136 55.300 0.023 0.000 0.712 103 M CB -1.242 31.368 32.600 0.018 0.000 2.569 103 M HN 0.684 nan 8.290 nan 0.000 0.406 104 A N 1.051 123.873 122.820 0.005 0.000 2.483 104 A HA 0.526 4.854 4.320 0.013 0.000 0.238 104 A C -0.268 177.299 177.584 -0.028 0.000 1.070 104 A CA -0.032 51.996 52.037 -0.014 0.000 0.770 104 A CB 0.380 19.353 19.000 -0.045 0.000 1.008 104 A HN 0.462 nan 8.150 nan 0.000 0.497 105 L N 3.415 124.628 121.223 -0.017 0.000 2.349 105 L HA 0.562 4.910 4.340 0.013 0.000 0.278 105 L C -1.170 175.704 176.870 0.007 0.000 0.996 105 L CA -0.359 54.475 54.840 -0.010 0.000 0.825 105 L CB 1.371 43.430 42.059 0.000 0.000 1.243 105 L HN 0.500 nan 8.230 nan 0.000 0.412 106 I N 5.326 125.883 120.570 -0.022 0.000 2.354 106 I HA 0.366 4.544 4.170 0.013 0.000 0.286 106 I C -0.564 175.542 176.117 -0.018 0.000 1.007 106 I CA -0.387 60.901 61.300 -0.021 0.000 1.167 106 I CB 0.837 38.777 38.000 -0.101 0.000 1.320 106 I HN 0.602 nan 8.210 nan 0.000 0.458 107 H N 4.891 123.977 119.070 0.027 0.000 2.646 107 H HA 0.512 5.076 4.556 0.013 0.000 0.328 107 H C 0.047 175.493 175.328 0.196 0.000 0.998 107 H CA -0.322 55.768 56.048 0.070 0.000 1.225 107 H CB 2.066 31.821 29.762 -0.012 0.000 1.457 107 H HN 0.763 nan 8.280 nan 0.000 0.505 108 G N 4.445 113.337 108.800 0.154 0.000 2.544 108 G HA2 0.161 4.129 3.960 0.013 0.000 0.242 108 G HA3 0.161 4.129 3.960 0.013 0.000 0.242 108 G C -2.589 172.551 174.900 0.401 0.000 1.247 108 G CA -1.106 44.118 45.100 0.207 0.000 0.840 108 G HN 0.420 nan 8.290 nan 0.000 0.578 109 P HA 0.367 nan 4.420 nan 0.000 0.270 109 P C -0.487 176.894 177.300 0.134 0.000 1.242 109 P CA 0.238 63.424 63.100 0.144 0.000 0.768 109 P CB 1.127 32.873 31.700 0.076 0.000 0.820 110 A N 4.123 127.035 122.820 0.154 0.000 2.427 110 A HA 0.593 4.920 4.320 0.013 0.000 0.298 110 A C -1.973 175.747 177.584 0.226 0.000 1.036 110 A CA -0.586 51.545 52.037 0.155 0.000 0.701 110 A CB 1.078 20.144 19.000 0.110 0.000 1.250 110 A HN 0.442 nan 8.150 nan 0.000 0.412 111 Y N 2.363 122.725 120.300 0.104 0.000 2.350 111 Y HA 0.747 5.305 4.550 0.013 0.000 0.338 111 Y C -1.188 174.798 175.900 0.142 0.000 0.961 111 Y CA -1.090 57.108 58.100 0.162 0.000 1.100 111 Y CB 1.331 39.849 38.460 0.096 0.000 1.179 111 Y HN 0.546 nan 8.280 nan 0.000 0.454 112 I N 6.528 127.019 120.570 -0.132 0.000 2.439 112 I HA 0.441 4.619 4.170 0.013 0.000 0.283 112 I C 0.605 176.592 176.117 -0.217 0.000 1.023 112 I CA -0.731 60.525 61.300 -0.073 0.000 1.100 112 I CB 1.599 39.565 38.000 -0.057 0.000 1.238 112 I HN 0.867 nan 8.210 nan 0.000 0.445 113 G N 3.929 112.709 108.800 -0.033 0.000 2.684 113 G HA2 0.130 4.098 3.960 0.013 0.000 0.255 113 G HA3 0.130 4.098 3.960 0.013 0.000 0.255 113 G C -0.330 174.604 174.900 0.058 0.000 1.219 113 G CA -0.459 44.678 45.100 0.062 0.000 0.901 113 G HN 0.521 nan 8.290 nan 0.000 0.548 114 D N -0.491 119.970 120.400 0.102 0.000 2.488 114 D HA 0.355 5.003 4.640 0.013 0.000 0.238 114 D C 1.374 177.712 176.300 0.063 0.000 1.138 114 D CA 1.610 55.654 54.000 0.072 0.000 0.873 114 D CB 0.926 41.782 40.800 0.093 0.000 1.183 114 D HN 0.890 nan 8.370 nan 0.000 0.458 115 G N 1.239 110.064 108.800 0.042 0.000 2.176 115 G HA2 -0.290 3.678 3.960 0.013 0.000 0.253 115 G HA3 -0.290 3.678 3.960 0.013 0.000 0.253 115 G C 0.488 175.429 174.900 0.069 0.000 0.979 115 G CA 0.141 45.270 45.100 0.048 0.000 0.641 115 G HN 0.652 nan 8.290 nan 0.000 0.530 116 C N 0.232 119.570 119.300 0.063 0.000 2.644 116 C HA 0.587 5.055 4.460 0.013 0.000 0.417 116 C C 0.545 175.602 174.990 0.112 0.000 1.304 116 C CA -0.234 58.836 59.018 0.087 0.000 2.035 116 C CB -0.192 27.581 27.740 0.053 0.000 2.673 116 C HN 0.437 nan 8.230 nan 0.000 0.602 117 F N 4.884 124.837 119.950 0.006 0.000 2.411 117 F HA 0.643 5.178 4.527 0.013 0.000 0.352 117 F C -0.466 175.340 175.800 0.010 0.000 1.123 117 F CA -0.710 57.285 58.000 -0.008 0.000 1.044 117 F CB 0.402 39.403 39.000 0.001 0.000 1.135 117 F HN 0.322 nan 8.300 nan 0.000 0.461 118 I N 6.448 126.691 120.570 -0.546 0.000 2.390 118 I HA 0.312 4.489 4.170 0.013 0.000 0.283 118 I C 0.732 176.500 176.117 -0.582 0.000 1.016 118 I CA -0.417 60.660 61.300 -0.373 0.000 1.151 118 I CB 0.572 38.457 38.000 -0.192 0.000 1.293 118 I HN 0.708 nan 8.210 nan 0.000 0.458 119 G N 5.526 114.111 108.800 -0.360 0.000 2.653 119 G HA2 0.346 4.313 3.960 0.013 0.000 0.265 119 G HA3 0.346 4.313 3.960 0.013 0.000 0.265 119 G C -0.167 174.773 174.900 0.067 0.000 1.237 119 G CA -0.615 44.365 45.100 -0.200 0.000 0.946 119 G HN 0.447 nan 8.290 nan 0.000 0.522 120 F N -0.243 119.784 119.950 0.127 0.000 2.602 120 F HA 0.139 4.675 4.527 0.014 0.000 0.385 120 F C 1.648 177.530 175.800 0.136 0.000 1.063 120 F CA 0.044 58.139 58.000 0.158 0.000 1.233 120 F CB 0.377 39.526 39.000 0.249 0.000 1.067 120 F HN 0.561 nan 8.300 nan 0.000 0.564 121 R N 1.235 121.869 120.500 0.223 0.000 3.770 121 R HA -0.183 4.165 4.340 0.013 0.000 0.305 121 R C -0.851 175.458 176.300 0.015 0.000 1.184 121 R CA 0.361 56.484 56.100 0.038 0.000 0.823 121 R CB -1.378 28.830 30.300 -0.153 0.000 1.285 121 R HN 0.598 nan 8.270 nan 0.000 0.499 122 S N -0.703 115.028 115.700 0.052 0.000 2.608 122 S HA 0.539 5.016 4.470 0.013 0.000 0.291 122 S C -0.107 174.504 174.600 0.017 0.000 1.146 122 S CA -0.447 57.774 58.200 0.036 0.000 1.043 122 S CB 2.208 65.431 63.200 0.039 0.000 1.037 122 S HN 0.191 nan 8.310 nan 0.000 0.520 123 T N 1.930 116.502 114.554 0.029 0.000 2.824 123 T HA 0.512 4.869 4.350 0.013 0.000 0.282 123 T C -0.925 173.818 174.700 0.071 0.000 0.993 123 T CA -0.462 61.665 62.100 0.045 0.000 0.967 123 T CB 1.181 70.079 68.868 0.049 0.000 0.960 123 T HN 0.327 nan 8.240 nan 0.000 0.441 124 V N 4.707 124.674 119.914 0.087 0.000 2.378 124 V HA 0.664 4.791 4.120 0.013 0.000 0.288 124 V C -1.009 175.219 176.094 0.223 0.000 1.016 124 V CA -0.829 61.542 62.300 0.117 0.000 0.840 124 V CB 0.962 32.831 31.823 0.076 0.000 0.994 124 V HN 0.815 nan 8.190 nan 0.000 0.431 125 F N 5.238 125.210 119.950 0.037 0.000 2.573 125 F HA 0.570 5.105 4.527 0.013 0.000 0.316 125 F C 0.177 175.995 175.800 0.030 0.000 1.148 125 F CA -1.254 56.772 58.000 0.043 0.000 0.940 125 F CB 1.438 40.434 39.000 -0.008 0.000 1.214 125 F HN 0.627 nan 8.300 nan 0.000 0.448 126 N N 3.426 121.917 118.700 -0.349 0.000 2.714 126 N HA -0.107 4.641 4.740 0.013 0.000 0.253 126 N C -1.743 173.638 175.510 -0.216 0.000 1.024 126 N CA 1.142 53.919 53.050 -0.455 0.000 0.726 126 N CB -0.949 36.977 38.487 -0.936 0.000 0.908 126 N HN 1.096 nan 8.380 nan 0.000 0.542 127 A N 0.583 123.365 122.820 -0.063 0.000 2.587 127 A HA 0.777 5.105 4.320 0.013 0.000 0.293 127 A C -0.663 176.956 177.584 0.057 0.000 1.087 127 A CA -0.721 51.309 52.037 -0.011 0.000 0.692 127 A CB 1.524 20.529 19.000 0.009 0.000 1.291 127 A HN 0.383 nan 8.150 nan 0.000 0.407 128 R N 1.179 121.711 120.500 0.054 0.000 2.439 128 R HA 0.627 4.975 4.340 0.013 0.000 0.310 128 R C -1.925 174.448 176.300 0.122 0.000 0.955 128 R CA -0.310 55.855 56.100 0.108 0.000 0.853 128 R CB 1.477 31.769 30.300 -0.013 0.000 1.171 128 R HN 0.495 nan 8.270 nan 0.000 0.449 129 V N 4.341 124.380 119.914 0.208 0.000 2.334 129 V HA 0.409 4.537 4.120 0.013 0.000 0.281 129 V C 0.920 177.150 176.094 0.227 0.000 1.016 129 V CA -0.719 61.680 62.300 0.164 0.000 0.832 129 V CB 1.302 33.199 31.823 0.122 0.000 0.999 129 V HN 0.958 nan 8.190 nan 0.000 0.439 130 G N 3.435 112.334 108.800 0.165 0.000 2.614 130 G HA2 0.434 4.402 3.960 0.013 0.000 0.239 130 G HA3 0.434 4.402 3.960 0.013 0.000 0.239 130 G C 0.495 175.501 174.900 0.177 0.000 1.240 130 G CA 0.126 45.332 45.100 0.176 0.000 0.842 130 G HN 1.188 nan 8.290 nan 0.000 0.584 131 A N -0.301 122.630 122.820 0.185 0.000 2.587 131 A HA 0.493 4.821 4.320 0.013 0.000 0.235 131 A C 1.692 179.342 177.584 0.110 0.000 1.044 131 A CA 1.276 53.400 52.037 0.145 0.000 0.754 131 A CB -0.492 18.589 19.000 0.136 0.000 0.968 131 A HN 2.684 nan 8.150 nan 0.000 0.509 132 G N 0.922 109.781 108.800 0.100 0.000 2.160 132 G HA2 -0.229 3.739 3.960 0.013 0.000 0.251 132 G HA3 -0.229 3.739 3.960 0.013 0.000 0.251 132 G C 0.317 175.284 174.900 0.112 0.000 1.008 132 G CA 0.160 45.317 45.100 0.095 0.000 0.724 132 G HN 1.104 nan 8.290 nan 0.000 0.514 133 C N -0.381 118.991 119.300 0.119 0.000 2.539 133 C HA 0.601 5.068 4.460 0.013 0.000 0.392 133 C C 0.998 176.088 174.990 0.167 0.000 1.269 133 C CA -0.485 58.611 59.018 0.130 0.000 2.250 133 C CB 1.393 29.198 27.740 0.107 0.000 2.584 133 C HN 0.423 nan 8.230 nan 0.000 0.589 134 V N 4.017 124.044 119.914 0.188 0.000 2.305 134 V HA 0.257 4.385 4.120 0.013 0.000 0.275 134 V C -0.168 176.002 176.094 0.126 0.000 1.020 134 V CA -0.211 62.244 62.300 0.258 0.000 0.811 134 V CB 1.005 33.012 31.823 0.308 0.000 1.031 134 V HN 0.713 nan 8.190 nan 0.000 0.439 135 V N 6.095 126.116 119.914 0.177 0.000 2.407 135 V HA 0.420 4.547 4.120 0.013 0.000 0.278 135 V C 0.548 176.720 176.094 0.129 0.000 1.037 135 V CA -0.355 61.973 62.300 0.046 0.000 0.900 135 V CB 1.432 33.274 31.823 0.031 0.000 0.983 135 V HN 0.665 nan 8.190 nan 0.000 0.459 136 M N 3.632 123.223 119.600 -0.016 0.000 2.267 136 M HA 0.520 5.007 4.480 0.013 0.000 0.207 136 M C -0.073 176.263 176.300 0.059 0.000 0.964 136 M CA -0.427 54.904 55.300 0.051 0.000 1.785 136 M CB -0.031 32.522 32.600 -0.078 0.000 1.088 136 M HN 0.377 nan 8.290 nan 0.000 0.869 137 M N 0.122 119.749 119.600 0.046 0.000 2.318 137 M HA 0.279 4.767 4.480 0.013 0.000 0.347 137 M C -0.107 176.332 176.300 0.232 0.000 1.175 137 M CA 0.180 55.561 55.300 0.135 0.000 1.075 137 M CB -0.103 32.537 32.600 0.067 0.000 1.614 137 M HN 0.508 nan 8.290 nan 0.000 0.456 138 H N -0.633 118.483 119.070 0.077 0.000 2.770 138 H HA -0.096 4.467 4.556 0.013 0.000 0.309 138 H C -0.963 174.388 175.328 0.038 0.000 1.206 138 H CA -0.280 55.805 56.048 0.062 0.000 1.147 138 H CB -1.392 28.407 29.762 0.062 0.000 1.422 138 H HN 0.377 nan 8.280 nan 0.000 0.420 139 V N 1.566 121.554 119.914 0.123 0.000 2.532 139 V HA 0.319 4.446 4.120 0.013 0.000 0.295 139 V C 0.280 176.406 176.094 0.052 0.000 1.041 139 V CA -0.750 61.591 62.300 0.069 0.000 0.926 139 V CB 2.008 33.854 31.823 0.039 0.000 0.992 139 V HN 0.176 nan 8.190 nan 0.000 0.457 140 L N 6.276 127.527 121.223 0.047 0.000 2.305 140 L HA 0.663 5.010 4.340 0.013 0.000 0.284 140 L C -0.720 176.178 176.870 0.048 0.000 1.013 140 L CA 0.175 55.044 54.840 0.049 0.000 0.819 140 L CB 1.069 43.157 42.059 0.048 0.000 1.227 140 L HN 0.541 nan 8.230 nan 0.000 0.417 141 I N 5.065 125.669 120.570 0.056 0.000 2.389 141 I HA 0.510 4.687 4.170 0.013 0.000 0.288 141 I C -0.682 175.471 176.117 0.060 0.000 0.999 141 I CA -0.271 61.058 61.300 0.048 0.000 1.129 141 I CB 1.720 39.745 38.000 0.042 0.000 1.288 141 I HN 0.668 nan 8.210 nan 0.000 0.444 142 Q N 5.990 125.808 119.800 0.030 0.000 2.268 142 Q HA 0.255 4.603 4.340 0.013 0.000 0.266 142 Q C -1.331 174.631 176.000 -0.063 0.000 1.006 142 Q CA -0.489 55.314 55.803 -0.001 0.000 0.824 142 Q CB 1.441 30.214 28.738 0.057 0.000 1.306 142 Q HN 0.630 nan 8.270 nan 0.000 0.424 143 D N 0.922 121.234 120.400 -0.148 0.000 2.835 143 D HA -0.147 4.501 4.640 0.013 0.000 0.230 143 D C -0.636 175.616 176.300 -0.081 0.000 1.130 143 D CA 1.421 55.334 54.000 -0.144 0.000 0.738 143 D CB -1.649 39.077 40.800 -0.124 0.000 1.090 143 D HN 0.501 nan 8.370 nan 0.000 0.433 144 V N -3.717 116.161 119.914 -0.060 0.000 3.188 144 V HA 0.692 4.820 4.120 0.013 0.000 0.305 144 V C -0.563 175.518 176.094 -0.022 0.000 1.232 144 V CA -1.029 61.251 62.300 -0.033 0.000 1.043 144 V CB 2.849 34.663 31.823 -0.015 0.000 1.068 144 V HN 0.024 nan 8.190 nan 0.000 0.439 145 E N 1.807 121.997 120.200 -0.016 0.000 2.145 145 E HA 0.516 4.873 4.350 0.013 0.000 0.270 145 E C -1.323 175.281 176.600 0.006 0.000 0.906 145 E CA -0.870 55.525 56.400 -0.009 0.000 0.761 145 E CB 1.508 31.191 29.700 -0.027 0.000 1.116 145 E HN 0.682 nan 8.360 nan 0.000 0.408 146 I N 6.373 126.957 120.570 0.024 0.000 2.325 146 I HA 0.270 4.447 4.170 0.013 0.000 0.291 146 I C -2.077 174.063 176.117 0.039 0.000 1.019 146 I CA -2.819 58.502 61.300 0.035 0.000 1.302 146 I CB 0.329 38.358 38.000 0.047 0.000 1.401 146 I HN 0.401 nan 8.210 nan 0.000 0.485 147 P HA 0.161 nan 4.420 nan 0.000 0.270 147 P C -2.486 174.845 177.300 0.053 0.000 1.227 147 P CA -0.859 62.260 63.100 0.032 0.000 0.788 147 P CB -0.394 31.322 31.700 0.027 0.000 0.926 148 P HA 0.104 nan 4.420 nan 0.000 0.269 148 P C 0.571 177.912 177.300 0.069 0.000 1.215 148 P CA 0.715 63.857 63.100 0.070 0.000 0.780 148 P CB 0.080 31.819 31.700 0.064 0.000 0.898 149 G N 0.021 108.869 108.800 0.081 0.000 2.246 149 G HA2 -0.206 3.761 3.960 0.013 0.000 0.273 149 G HA3 -0.206 3.761 3.960 0.013 0.000 0.273 149 G C -0.106 174.851 174.900 0.096 0.000 1.055 149 G CA -0.072 45.078 45.100 0.083 0.000 0.851 149 G HN 0.467 nan 8.290 nan 0.000 0.500 150 K N -0.832 119.632 120.400 0.106 0.000 2.156 150 K HA 0.562 4.889 4.320 0.013 0.000 0.254 150 K C -0.716 175.985 176.600 0.167 0.000 0.950 150 K CA -1.047 55.314 56.287 0.122 0.000 0.849 150 K CB 1.940 34.494 32.500 0.090 0.000 1.100 150 K HN 0.245 nan 8.250 nan 0.000 0.434 151 Y N 0.760 121.091 120.300 0.053 0.000 2.341 151 Y HA 0.377 4.934 4.550 0.013 0.000 0.337 151 Y C -0.845 175.086 175.900 0.052 0.000 1.014 151 Y CA -0.739 57.395 58.100 0.056 0.000 1.111 151 Y CB 1.258 39.740 38.460 0.036 0.000 1.194 151 Y HN 0.181 nan 8.280 nan 0.000 0.462 152 V N 8.652 128.255 119.914 -0.518 0.000 2.376 152 V HA 0.363 4.490 4.120 0.013 0.000 0.287 152 V C -2.308 173.469 176.094 -0.528 0.000 1.015 152 V CA -2.162 59.930 62.300 -0.345 0.000 0.834 152 V CB 1.157 32.891 31.823 -0.148 0.000 1.001 152 V HN 0.735 nan 8.190 nan 0.000 0.428 153 P HA 0.111 nan 4.420 nan 0.000 0.268 153 P C 0.099 177.354 177.300 -0.075 0.000 1.208 153 P CA 0.204 63.238 63.100 -0.110 0.000 0.777 153 P CB 0.408 32.144 31.700 0.059 0.000 0.875 154 S N 1.316 116.992 115.700 -0.040 0.000 2.558 154 S HA 0.324 4.801 4.470 0.013 0.000 0.288 154 S C 1.579 176.187 174.600 0.013 0.000 1.318 154 S CA 1.028 59.221 58.200 -0.012 0.000 1.056 154 S CB -0.442 62.741 63.200 -0.027 0.000 0.853 154 S HN 0.918 nan 8.310 nan 0.000 0.505 155 G N 2.245 111.076 108.800 0.052 0.000 2.199 155 G HA2 -0.254 3.713 3.960 0.013 0.000 0.254 155 G HA3 -0.254 3.713 3.960 0.013 0.000 0.254 155 G C 0.157 175.089 174.900 0.053 0.000 0.982 155 G CA -0.036 45.106 45.100 0.069 0.000 0.632 155 G HN 0.583 nan 8.290 nan 0.000 0.529 156 M N 0.914 120.536 119.600 0.035 0.000 2.239 156 M HA 0.349 4.836 4.480 0.013 0.000 0.348 156 M C 0.236 176.557 176.300 0.034 0.000 1.239 156 M CA 0.474 55.791 55.300 0.028 0.000 1.114 156 M CB 1.171 33.779 32.600 0.014 0.000 1.641 156 M HN -0.052 nan 8.290 nan 0.000 0.453 157 V N 6.548 126.481 119.914 0.032 0.000 2.293 157 V HA 0.351 4.479 4.120 0.013 0.000 0.275 157 V C -0.134 175.976 176.094 0.026 0.000 1.021 157 V CA -0.360 61.959 62.300 0.032 0.000 0.815 157 V CB 0.615 32.457 31.823 0.032 0.000 1.025 157 V HN 0.640 nan 8.190 nan 0.000 0.448 158 I N 4.994 125.580 120.570 0.026 0.000 2.307 158 I HA 0.328 4.506 4.170 0.013 0.000 0.289 158 I C 1.041 177.169 176.117 0.018 0.000 1.021 158 I CA 0.009 61.321 61.300 0.020 0.000 1.224 158 I CB 1.595 39.606 38.000 0.019 0.000 1.376 158 I HN 0.697 nan 8.210 nan 0.000 0.470 159 T N -0.441 114.121 114.554 0.013 0.000 3.058 159 T HA 0.168 4.525 4.350 0.013 0.000 0.278 159 T C 0.396 175.094 174.700 -0.003 0.000 0.974 159 T CA -0.143 61.961 62.100 0.007 0.000 0.893 159 T CB 0.110 68.986 68.868 0.013 0.000 1.138 159 T HN 0.564 nan 8.240 nan 0.000 0.529 160 T N -1.267 113.286 114.554 -0.002 0.000 2.909 160 T HA 0.508 4.866 4.350 0.013 0.000 0.299 160 T C 0.583 175.280 174.700 -0.005 0.000 1.073 160 T CA -0.642 61.455 62.100 -0.005 0.000 0.999 160 T CB 2.428 71.296 68.868 -0.002 0.000 1.098 160 T HN -0.144 nan 8.240 nan 0.000 0.477 161 Q N 0.702 120.497 119.800 -0.009 0.000 2.170 161 Q HA -0.109 4.239 4.340 0.013 0.000 0.203 161 Q C 2.085 178.085 176.000 -0.001 0.000 0.976 161 Q CA 1.869 57.667 55.803 -0.007 0.000 0.858 161 Q CB -0.530 28.201 28.738 -0.012 0.000 0.907 161 Q HN 0.805 nan 8.270 nan 0.000 0.433 162 Q N -0.214 119.586 119.800 -0.000 0.000 2.112 162 Q HA -0.218 4.129 4.340 0.013 0.000 0.206 162 Q C 2.054 178.059 176.000 0.008 0.000 0.987 162 Q CA 2.111 57.916 55.803 0.003 0.000 0.858 162 Q CB -0.117 28.623 28.738 0.003 0.000 0.905 162 Q HN 0.537 nan 8.270 nan 0.000 0.420 163 Q N -0.586 119.220 119.800 0.009 0.000 2.079 163 Q HA -0.042 4.305 4.340 0.013 0.000 0.200 163 Q C 2.148 178.158 176.000 0.016 0.000 0.974 163 Q CA 1.152 56.963 55.803 0.014 0.000 0.840 163 Q CB -0.244 28.502 28.738 0.014 0.000 0.898 163 Q HN 0.442 nan 8.270 nan 0.000 0.430 164 A N 1.500 124.327 122.820 0.013 0.000 1.972 164 A HA -0.199 4.128 4.320 0.013 0.000 0.219 164 A C 1.390 178.984 177.584 0.018 0.000 1.169 164 A CA 1.655 53.701 52.037 0.015 0.000 0.635 164 A CB -0.280 18.726 19.000 0.010 0.000 0.810 164 A HN 0.221 nan 8.150 nan 0.000 0.446 165 D N -0.898 119.511 120.400 0.014 0.000 2.363 165 D HA 0.003 4.651 4.640 0.013 0.000 0.220 165 D C 0.761 177.072 176.300 0.019 0.000 0.994 165 D CA 0.462 54.470 54.000 0.014 0.000 0.890 165 D CB 0.062 40.867 40.800 0.008 0.000 0.906 165 D HN 0.164 nan 8.370 nan 0.000 0.530 166 R N 0.437 120.950 120.500 0.022 0.000 2.748 166 R HA 0.320 4.667 4.340 0.013 0.000 0.395 166 R C -0.209 176.112 176.300 0.037 0.000 1.128 166 R CA -0.278 55.837 56.100 0.026 0.000 1.042 166 R CB 0.319 30.632 30.300 0.022 0.000 1.392 166 R HN 0.127 nan 8.270 nan 0.000 0.582 167 L N 2.499 123.748 121.223 0.044 0.000 2.325 167 L HA 0.463 4.811 4.340 0.013 0.000 0.279 167 L C -1.786 175.128 176.870 0.074 0.000 1.054 167 L CA -1.906 52.973 54.840 0.064 0.000 0.804 167 L CB 1.382 43.479 42.059 0.064 0.000 1.200 167 L HN -0.100 nan 8.230 nan 0.000 0.436 168 P HA 0.096 nan 4.420 nan 0.000 0.274 168 P C -1.113 176.250 177.300 0.105 0.000 1.231 168 P CA -0.539 62.614 63.100 0.088 0.000 0.790 168 P CB 0.546 32.300 31.700 0.091 0.000 0.951 169 N N 0.321 119.061 118.700 0.067 0.000 2.479 169 N HA 0.094 4.841 4.740 0.013 0.000 0.257 169 N C 0.185 175.739 175.510 0.073 0.000 1.232 169 N CA -0.241 52.850 53.050 0.069 0.000 0.920 169 N CB 0.160 38.672 38.487 0.041 0.000 1.105 169 N HN 0.256 nan 8.380 nan 0.000 0.444 170 V N -0.726 119.249 119.914 0.102 0.000 3.032 170 V HA 0.118 4.246 4.120 0.013 0.000 0.307 170 V C 0.641 176.747 176.094 0.020 0.000 1.097 170 V CA -0.170 62.185 62.300 0.092 0.000 1.191 170 V CB 0.450 32.350 31.823 0.130 0.000 0.964 170 V HN 0.440 nan 8.190 nan 0.000 0.494 171 E N 2.084 122.268 120.200 -0.027 0.000 2.250 171 E HA 0.284 4.642 4.350 0.013 0.000 0.269 171 E C 0.995 177.613 176.600 0.029 0.000 1.018 171 E CA -0.723 55.662 56.400 -0.026 0.000 0.873 171 E CB 1.266 30.915 29.700 -0.086 0.000 1.134 171 E HN 0.761 nan 8.360 nan 0.000 0.403 172 E N 0.717 120.948 120.200 0.051 0.000 2.130 172 E HA -0.186 4.171 4.350 0.013 0.000 0.196 172 E C 1.818 178.549 176.600 0.220 0.000 0.998 172 E CA 1.623 58.100 56.400 0.129 0.000 0.806 172 E CB -0.273 29.509 29.700 0.137 0.000 0.738 172 E HN 0.546 nan 8.360 nan 0.000 0.459 173 S N 1.177 116.941 115.700 0.108 0.000 2.399 173 S HA -0.160 4.317 4.470 0.013 0.000 0.231 173 S C 1.464 176.142 174.600 0.131 0.000 1.022 173 S CA 1.268 59.521 58.200 0.089 0.000 0.983 173 S CB -0.127 63.057 63.200 -0.027 0.000 0.803 173 S HN 0.092 nan 8.310 nan 0.000 0.480 174 D N 1.751 122.210 120.400 0.098 0.000 2.144 174 D HA 0.041 4.688 4.640 0.013 0.000 0.200 174 D C 1.938 178.362 176.300 0.207 0.000 0.978 174 D CA 1.075 55.174 54.000 0.165 0.000 0.833 174 D CB -0.325 40.567 40.800 0.152 0.000 0.961 174 D HN 0.479 nan 8.370 nan 0.000 0.470 175 I N 0.558 121.211 120.570 0.139 0.000 2.179 175 I HA -0.264 3.913 4.170 0.013 0.000 0.242 175 I C 2.209 178.336 176.117 0.017 0.000 1.088 175 I CA 1.237 62.568 61.300 0.052 0.000 1.357 175 I CB -0.303 37.681 38.000 -0.026 0.000 1.051 175 I HN -0.001 nan 8.210 nan 0.000 0.409 176 H N -0.430 118.688 119.070 0.081 0.000 2.387 176 H HA -0.195 4.368 4.556 0.012 0.000 0.299 176 H C 1.869 177.267 175.328 0.116 0.000 1.090 176 H CA 2.014 58.109 56.048 0.079 0.000 1.332 176 H CB -0.222 29.573 29.762 0.056 0.000 1.386 176 H HN 0.305 nan 8.280 nan 0.000 0.516 177 F N 1.308 121.311 119.950 0.089 0.000 2.102 177 F HA -0.186 4.349 4.527 0.013 0.000 0.298 177 F C 2.409 178.213 175.800 0.008 0.000 1.105 177 F CA 1.242 59.245 58.000 0.005 0.000 1.239 177 F CB -0.761 38.177 39.000 -0.103 0.000 0.991 177 F HN 0.128 nan 8.300 nan 0.000 0.474 178 A N 0.224 122.892 122.820 -0.253 0.000 1.865 178 A HA -0.236 4.091 4.320 0.013 0.000 0.217 178 A C 2.225 179.746 177.584 -0.105 0.000 1.191 178 A CA 1.794 53.681 52.037 -0.250 0.000 0.623 178 A CB -1.049 17.945 19.000 -0.010 0.000 0.826 178 A HN 0.517 nan 8.150 nan 0.000 0.444 179 Q N -0.907 118.876 119.800 -0.028 0.000 2.170 179 Q HA -0.188 4.160 4.340 0.013 0.000 0.203 179 Q C 1.967 177.980 176.000 0.021 0.000 0.976 179 Q CA 1.627 57.427 55.803 -0.004 0.000 0.858 179 Q CB -0.601 28.131 28.738 -0.009 0.000 0.907 179 Q HN 0.913 nan 8.270 nan 0.000 0.433 180 H N -0.252 118.793 119.070 -0.042 0.000 2.319 180 H HA -0.107 4.457 4.556 0.013 0.000 0.299 180 H C 1.887 177.193 175.328 -0.037 0.000 1.092 180 H CA 1.849 57.885 56.048 -0.020 0.000 1.302 180 H CB 0.359 30.129 29.762 0.014 0.000 1.373 180 H HN 0.050 nan 8.280 nan 0.000 0.497 181 V N 0.630 120.476 119.914 -0.115 0.000 2.343 181 V HA -0.224 3.903 4.120 0.013 0.000 0.247 181 V C 2.934 178.983 176.094 -0.074 0.000 1.051 181 V CA 1.345 63.584 62.300 -0.101 0.000 1.036 181 V CB -0.606 31.192 31.823 -0.041 0.000 0.654 181 V HN 0.241 nan 8.190 nan 0.000 0.451 182 V N 1.119 121.000 119.914 -0.054 0.000 2.255 182 V HA -0.218 3.910 4.120 0.013 0.000 0.247 182 V C 2.690 178.747 176.094 -0.061 0.000 1.051 182 V CA 2.364 64.643 62.300 -0.035 0.000 1.018 182 V CB -1.510 30.301 31.823 -0.020 0.000 0.641 182 V HN 0.603 nan 8.190 nan 0.000 0.445 183 G N 0.006 108.750 108.800 -0.093 0.000 2.440 183 G HA2 -0.231 3.737 3.960 0.013 0.000 0.218 183 G HA3 -0.231 3.737 3.960 0.013 0.000 0.218 183 G C 1.519 176.333 174.900 -0.144 0.000 1.154 183 G CA 0.966 45.999 45.100 -0.111 0.000 0.767 183 G HN 0.367 nan 8.290 nan 0.000 0.552 184 I N 1.477 121.914 120.570 -0.222 0.000 2.163 184 I HA -0.174 4.003 4.170 0.013 0.000 0.243 184 I C 2.385 178.452 176.117 -0.084 0.000 1.085 184 I CA 1.251 62.443 61.300 -0.181 0.000 1.347 184 I CB -0.863 37.017 38.000 -0.201 0.000 1.044 184 I HN 0.224 nan 8.210 nan 0.000 0.408 185 N N 0.513 119.190 118.700 -0.038 0.000 2.270 185 N HA -0.155 4.593 4.740 0.013 0.000 0.181 185 N C 1.654 177.145 175.510 -0.033 0.000 1.016 185 N CA 0.883 53.949 53.050 0.025 0.000 0.870 185 N CB 0.026 38.589 38.487 0.127 0.000 0.979 185 N HN 0.498 nan 8.380 nan 0.000 0.431 186 E N 1.139 121.315 120.200 -0.040 0.000 2.058 186 E HA -0.139 4.219 4.350 0.013 0.000 0.194 186 E C 2.000 178.546 176.600 -0.091 0.000 0.997 186 E CA 1.109 57.474 56.400 -0.058 0.000 0.801 186 E CB -0.066 29.580 29.700 -0.091 0.000 0.746 186 E HN 0.319 nan 8.360 nan 0.000 0.450 187 A N 1.145 123.903 122.820 -0.103 0.000 1.930 187 A HA -0.140 4.187 4.320 0.013 0.000 0.217 187 A C 2.200 179.693 177.584 -0.152 0.000 1.175 187 A CA 0.942 52.912 52.037 -0.113 0.000 0.627 187 A CB -0.579 18.361 19.000 -0.100 0.000 0.815 187 A HN 0.115 nan 8.150 nan 0.000 0.443 188 L N -0.518 120.604 121.223 -0.169 0.000 2.017 188 L HA -0.176 4.172 4.340 0.013 0.000 0.208 188 L C 2.616 179.319 176.870 -0.277 0.000 1.073 188 L CA 1.060 55.752 54.840 -0.247 0.000 0.745 188 L CB -0.548 41.413 42.059 -0.165 0.000 0.894 188 L HN 0.447 nan 8.230 nan 0.000 0.432 189 L N 0.290 121.357 121.223 -0.261 0.000 1.990 189 L HA -0.244 4.104 4.340 0.013 0.000 0.213 189 L C 2.755 179.575 176.870 -0.084 0.000 1.072 189 L CA 2.788 57.544 54.840 -0.141 0.000 0.755 189 L CB -1.091 40.964 42.059 -0.007 0.000 0.889 189 L HN 0.497 nan 8.230 nan 0.000 0.432 190 S N -0.855 114.802 115.700 -0.072 0.000 2.423 190 S HA -0.058 4.419 4.470 0.013 0.000 0.231 190 S C 2.090 176.624 174.600 -0.110 0.000 1.014 190 S CA 0.707 58.875 58.200 -0.053 0.000 0.965 190 S CB -1.077 62.100 63.200 -0.039 0.000 0.785 190 S HN 0.534 nan 8.310 nan 0.000 0.495 191 G N 0.288 108.972 108.800 -0.193 0.000 2.404 191 G HA2 -0.104 3.864 3.960 0.013 0.000 0.215 191 G HA3 -0.104 3.864 3.960 0.013 0.000 0.215 191 G C 1.174 175.896 174.900 -0.295 0.000 1.174 191 G CA 0.738 45.683 45.100 -0.259 0.000 0.780 191 G HN 0.558 nan 8.290 nan 0.000 0.537 192 Y N 0.992 121.084 120.300 -0.348 0.000 2.224 192 Y HA -0.072 4.485 4.550 0.011 0.000 0.289 192 Y C 3.159 178.794 175.900 -0.442 0.000 1.146 192 Y CA 1.401 59.159 58.100 -0.569 0.000 1.182 192 Y CB -0.290 37.420 38.460 -1.250 0.000 0.983 192 Y HN 0.275 nan 8.280 nan 0.000 0.524 193 Q N -1.652 118.062 119.800 -0.145 0.000 2.119 193 Q HA -0.201 4.146 4.340 0.013 0.000 0.201 193 Q C 2.541 178.546 176.000 0.009 0.000 0.972 193 Q CA 1.457 57.271 55.803 0.019 0.000 0.847 193 Q CB -0.644 28.137 28.738 0.071 0.000 0.903 193 Q HN 0.557 nan 8.270 nan 0.000 0.433 194 c N 0.720 119.300 118.600 -0.032 0.000 2.413 194 c HA -0.128 4.450 4.570 0.013 0.000 0.276 194 c C 2.772 176.852 174.090 -0.018 0.000 1.248 194 c CA 1.174 57.486 56.329 -0.029 0.000 1.742 194 c CB -0.955 41.522 42.510 -0.055 0.000 2.017 194 c HN 0.586 nan 8.230 nan 0.000 0.481 195 A N -0.643 122.162 122.820 -0.025 0.000 2.121 195 A HA -0.067 4.261 4.320 0.013 0.000 0.218 195 A C 1.894 179.498 177.584 0.033 0.000 1.154 195 A CA 1.405 53.442 52.037 0.001 0.000 0.679 195 A CB -0.506 18.497 19.000 0.006 0.000 0.795 195 A HN 0.819 nan 8.150 nan 0.000 0.458 196 E N -0.255 119.974 120.200 0.048 0.000 2.463 196 E HA 0.046 4.404 4.350 0.013 0.000 0.193 196 E C -0.122 176.504 176.600 0.043 0.000 1.041 196 E CA -0.308 56.130 56.400 0.063 0.000 0.879 196 E CB 0.186 29.950 29.700 0.106 0.000 0.997 196 E HN 0.458 nan 8.360 nan 0.000 0.478 197 N N 1.414 120.132 118.700 0.029 0.000 2.479 197 N HA 0.054 4.802 4.740 0.013 0.000 0.261 197 N C 0.414 175.932 175.510 0.013 0.000 0.979 197 N CA -0.130 52.933 53.050 0.021 0.000 0.930 197 N CB 1.287 39.785 38.487 0.019 0.000 1.172 197 N HN 0.001 nan 8.380 nan 0.000 0.499 198 I N 4.881 125.458 120.570 0.013 0.000 2.361 198 I HA -0.129 4.049 4.170 0.013 0.000 0.251 198 I C 2.063 178.183 176.117 0.005 0.000 1.133 198 I CA 1.344 62.649 61.300 0.009 0.000 1.413 198 I CB -0.426 37.579 38.000 0.009 0.000 1.073 198 I HN 0.678 nan 8.210 nan 0.000 0.424 199 A N -0.778 122.045 122.820 0.006 0.000 1.902 199 A HA -0.289 4.039 4.320 0.013 0.000 0.217 199 A C 2.588 180.172 177.584 0.000 0.000 1.181 199 A CA 1.888 53.927 52.037 0.003 0.000 0.623 199 A CB -1.601 17.402 19.000 0.005 0.000 0.818 199 A HN 0.609 nan 8.150 nan 0.000 0.443 200 c N -1.513 117.087 118.600 -0.000 0.000 2.466 200 c HA 0.092 4.670 4.570 0.013 0.000 0.278 200 c C 2.364 176.448 174.090 -0.011 0.000 1.288 200 c CA 1.161 57.486 56.329 -0.006 0.000 1.722 200 c CB -0.977 41.529 42.510 -0.007 0.000 2.017 200 c HN 0.587 nan 8.230 nan 0.000 0.488 201 I N 0.799 121.365 120.570 -0.008 0.000 3.030 201 I HA 0.227 4.405 4.170 0.013 0.000 0.270 201 I C 2.305 178.418 176.117 -0.008 0.000 1.211 201 I CA 1.167 62.460 61.300 -0.011 0.000 1.479 201 I CB -0.308 37.688 38.000 -0.007 0.000 1.105 201 I HN 0.293 nan 8.210 nan 0.000 0.447 202 A N 2.095 124.912 122.820 -0.004 0.000 1.845 202 A HA -0.047 4.280 4.320 0.013 0.000 0.215 202 A C 0.021 177.602 177.584 -0.005 0.000 1.195 202 A CA 1.862 53.898 52.037 -0.003 0.000 0.616 202 A CB -2.215 16.785 19.000 -0.000 0.000 0.832 202 A HN 0.363 nan 8.150 nan 0.000 0.443 203 P HA -0.142 nan 4.420 nan 0.000 0.218 203 P C 1.289 178.584 177.300 -0.009 0.000 1.148 203 P CA 0.972 64.068 63.100 -0.007 0.000 0.822 203 P CB -0.217 31.479 31.700 -0.007 0.000 0.784 204 I N 0.038 120.600 120.570 -0.012 0.000 2.202 204 I HA -0.125 4.052 4.170 0.013 0.000 0.242 204 I C 2.731 178.840 176.117 -0.013 0.000 1.091 204 I CA 1.221 62.511 61.300 -0.016 0.000 1.368 204 I CB -1.607 36.379 38.000 -0.023 0.000 1.058 204 I HN 0.003 nan 8.210 nan 0.000 0.410 205 R N 1.122 121.616 120.500 -0.010 0.000 2.115 205 R HA -0.120 4.228 4.340 0.013 0.000 0.230 205 R C 1.770 178.067 176.300 -0.005 0.000 1.111 205 R CA 1.140 57.236 56.100 -0.007 0.000 0.976 205 R CB -0.009 30.289 30.300 -0.004 0.000 0.870 205 R HN 0.367 nan 8.270 nan 0.000 0.445 206 N N 0.843 119.540 118.700 -0.005 0.000 2.459 206 N HA -0.109 4.638 4.740 0.013 0.000 0.181 206 N C 1.087 176.595 175.510 -0.004 0.000 1.046 206 N CA 0.710 53.757 53.050 -0.004 0.000 0.904 206 N CB 0.013 38.498 38.487 -0.003 0.000 0.964 206 N HN 0.267 nan 8.380 nan 0.000 0.444 207 E N 0.515 120.712 120.200 -0.006 0.000 2.208 207 E HA 0.022 4.380 4.350 0.013 0.000 0.193 207 E C 0.929 177.525 176.600 -0.005 0.000 0.988 207 E CA 0.171 56.567 56.400 -0.006 0.000 0.828 207 E CB 0.146 29.841 29.700 -0.008 0.000 0.763 207 E HN 0.381 nan 8.360 nan 0.000 0.478 208 L N 0.000 121.220 121.223 -0.005 0.000 2.949 208 L HA 0.000 4.348 4.340 0.013 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502