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 2r7z_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.598 176.600 -0.004 0.000 1.382 3 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 4 E N 0.033 120.230 120.200 -0.005 0.000 2.099 4 E HA 0.199 4.549 4.350 0.000 0.000 0.191 4 E C 0.904 177.503 176.600 -0.001 0.000 0.962 4 E CA 0.784 57.182 56.400 -0.003 0.000 0.826 4 E CB 1.191 30.889 29.700 -0.003 0.000 0.788 4 E HN 0.305 nan 8.360 nan 0.000 0.461 5 G N 1.066 109.865 108.800 -0.002 0.000 3.481 5 G HA2 0.112 4.072 3.960 0.000 0.000 0.180 5 G HA3 0.112 4.072 3.960 0.000 0.000 0.180 5 G C -2.498 172.403 174.900 0.003 0.000 1.345 5 G CA -0.510 44.592 45.100 0.002 0.000 1.104 5 G HN -0.082 nan 8.290 nan 0.000 0.749 6 P HA 0.087 nan 4.420 nan 0.000 0.254 6 P C -0.814 176.484 177.300 -0.005 0.000 1.186 6 P CA 0.930 64.036 63.100 0.010 0.000 0.868 6 P CB 0.274 31.978 31.700 0.007 0.000 0.856 7 Q N 1.397 121.197 119.800 -0.001 0.000 2.297 7 Q HA 0.587 4.927 4.340 0.000 0.000 0.268 7 Q C -0.125 175.864 176.000 -0.019 0.000 1.045 7 Q CA -1.242 54.552 55.803 -0.016 0.000 0.861 7 Q CB 2.019 30.752 28.738 -0.008 0.000 1.344 7 Q HN 0.208 nan 8.270 nan 0.000 0.452 8 V N 0.609 120.495 119.914 -0.047 0.000 3.096 8 V HA 0.486 4.606 4.120 0.000 0.000 0.319 8 V C -0.463 175.626 176.094 -0.008 0.000 1.103 8 V CA -0.843 61.422 62.300 -0.058 0.000 1.016 8 V CB 1.775 33.483 31.823 -0.192 0.000 1.090 8 V HN 0.691 nan 8.190 nan 0.000 0.449 9 K N 1.875 122.299 120.400 0.039 0.000 3.200 9 K HA 0.439 4.759 4.320 0.000 0.000 0.179 9 K C -0.946 175.726 176.600 0.121 0.000 1.153 9 K CA -0.315 56.015 56.287 0.072 0.000 0.836 9 K CB 0.893 33.445 32.500 0.087 0.000 1.051 9 K HN 0.556 nan 8.250 nan 0.000 0.594 10 I N 1.949 122.583 120.570 0.107 0.000 3.015 10 I HA -0.207 3.963 4.170 0.000 0.000 0.309 10 I C 1.248 177.455 176.117 0.149 0.000 1.229 10 I CA 0.759 62.159 61.300 0.168 0.000 1.430 10 I CB -0.052 38.014 38.000 0.111 0.000 1.347 10 I HN 0.329 nan 8.210 nan 0.000 0.544 11 R N 4.810 125.406 120.500 0.161 0.000 2.271 11 R HA 0.262 4.602 4.340 0.000 0.000 0.175 11 R C 0.032 176.396 176.300 0.107 0.000 1.055 11 R CA -0.826 55.352 56.100 0.130 0.000 1.336 11 R CB 0.207 30.565 30.300 0.096 0.000 1.733 11 R HN 0.556 nan 8.270 nan 0.000 0.565 12 E N 0.133 120.385 120.200 0.086 0.000 2.534 12 E HA 0.092 4.443 4.350 0.000 0.000 0.264 12 E C -0.956 175.687 176.600 0.072 0.000 0.981 12 E CA 0.378 56.819 56.400 0.069 0.000 0.948 12 E CB 0.445 30.177 29.700 0.053 0.000 0.934 12 E HN 0.449 nan 8.360 nan 0.000 0.459 13 A N 2.423 125.282 122.820 0.065 0.000 2.456 13 A HA 0.455 4.775 4.320 0.000 0.000 0.288 13 A C -0.307 177.308 177.584 0.052 0.000 1.042 13 A CA -0.575 51.503 52.037 0.069 0.000 0.738 13 A CB 1.234 20.283 19.000 0.082 0.000 1.266 13 A HN 0.566 nan 8.150 nan 0.000 0.407 14 S N 1.832 117.560 115.700 0.047 0.000 3.012 14 S HA 0.504 4.974 4.470 0.000 0.000 0.254 14 S C 1.012 175.633 174.600 0.036 0.000 1.030 14 S CA 0.181 58.403 58.200 0.037 0.000 1.053 14 S CB 0.661 63.879 63.200 0.030 0.000 1.286 14 S HN 0.705 nan 8.310 nan 0.000 0.633 15 K N 0.025 120.442 120.400 0.029 0.000 2.379 15 K HA 0.146 4.466 4.320 0.000 0.000 0.194 15 K C -0.351 176.266 176.600 0.029 0.000 1.031 15 K CA 0.674 56.977 56.287 0.026 0.000 1.037 15 K CB 0.033 32.544 32.500 0.019 0.000 0.824 15 K HN 0.558 nan 8.250 nan 0.000 0.516 16 D N 0.081 120.499 120.400 0.030 0.000 2.556 16 D HA 0.156 4.797 4.640 0.000 0.000 0.237 16 D C -0.678 175.641 176.300 0.033 0.000 1.296 16 D CA -0.140 53.878 54.000 0.029 0.000 0.807 16 D CB 0.499 41.313 40.800 0.022 0.000 1.084 16 D HN 0.099 nan 8.370 nan 0.000 0.510 17 N N -0.030 118.695 118.700 0.040 0.000 2.710 17 N HA 0.273 5.013 4.740 0.000 0.000 0.257 17 N C -1.031 174.518 175.510 0.065 0.000 1.327 17 N CA -0.412 52.663 53.050 0.042 0.000 0.861 17 N CB 3.155 41.658 38.487 0.027 0.000 1.532 17 N HN -0.287 nan 8.380 nan 0.000 0.499 18 V N 0.548 120.510 119.914 0.080 0.000 2.965 18 V HA 0.039 4.159 4.120 0.000 0.000 0.403 18 V C -0.369 175.815 176.094 0.150 0.000 1.393 18 V CA -0.538 61.855 62.300 0.155 0.000 1.554 18 V CB 0.513 32.484 31.823 0.248 0.000 1.360 18 V HN 0.628 nan 8.190 nan 0.000 0.657 19 D N 3.104 123.522 120.400 0.030 0.000 2.658 19 D HA 0.058 4.698 4.640 0.000 0.000 0.230 19 D C -0.413 175.916 176.300 0.048 0.000 1.118 19 D CA 1.108 55.072 54.000 -0.060 0.000 0.848 19 D CB 0.308 41.094 40.800 -0.023 0.000 1.160 19 D HN 0.393 nan 8.370 nan 0.000 0.497 20 F N 1.473 121.436 119.950 0.023 0.000 2.713 20 F HA 0.544 5.072 4.527 0.000 0.000 0.311 20 F C -1.356 174.438 175.800 -0.011 0.000 1.141 20 F CA -1.410 56.598 58.000 0.013 0.000 0.939 20 F CB 0.770 39.782 39.000 0.020 0.000 1.325 20 F HN 0.078 nan 8.300 nan 0.000 0.453 21 I N 3.042 123.827 120.570 0.358 0.000 2.359 21 I HA 0.351 4.521 4.170 0.000 0.000 0.284 21 I C -1.141 175.097 176.117 0.201 0.000 1.018 21 I CA -0.624 60.762 61.300 0.144 0.000 1.173 21 I CB 1.576 39.564 38.000 -0.021 0.000 1.326 21 I HN 0.560 nan 8.210 nan 0.000 0.462 22 L N 7.645 129.029 121.223 0.268 0.000 2.260 22 L HA 0.377 4.717 4.340 0.000 0.000 0.289 22 L C 0.175 177.146 176.870 0.168 0.000 1.057 22 L CA 0.228 55.204 54.840 0.227 0.000 0.811 22 L CB 0.655 42.921 42.059 0.345 0.000 1.184 22 L HN 0.660 nan 8.230 nan 0.000 0.429 23 S N 2.408 118.163 115.700 0.092 0.000 2.599 23 S HA 0.496 4.966 4.470 0.000 0.000 0.294 23 S C -0.147 174.496 174.600 0.072 0.000 1.094 23 S CA -0.829 57.406 58.200 0.058 0.000 0.931 23 S CB 1.541 64.735 63.200 -0.010 0.000 1.093 23 S HN 0.707 nan 8.310 nan 0.000 0.488 24 N N -0.738 118.002 118.700 0.066 0.000 2.699 24 N HA -0.150 4.590 4.740 0.000 0.000 0.257 24 N C -0.578 174.982 175.510 0.083 0.000 1.077 24 N CA 0.837 53.923 53.050 0.060 0.000 0.702 24 N CB -1.708 36.797 38.487 0.030 0.000 0.886 24 N HN 1.570 nan 8.380 nan 0.000 0.549 25 V N -2.519 117.483 119.914 0.146 0.000 3.216 25 V HA 0.720 4.840 4.120 0.000 0.000 0.302 25 V C -0.424 175.756 176.094 0.143 0.000 1.286 25 V CA -1.117 61.248 62.300 0.108 0.000 1.048 25 V CB 2.038 33.897 31.823 0.060 0.000 1.081 25 V HN 0.172 nan 8.190 nan 0.000 0.442 26 D N 1.159 121.591 120.400 0.055 0.000 2.255 26 D HA 0.491 5.131 4.640 0.000 0.000 0.249 26 D C 0.858 177.142 176.300 -0.027 0.000 1.078 26 D CA -0.406 53.628 54.000 0.057 0.000 0.896 26 D CB 1.838 42.654 40.800 0.027 0.000 1.194 26 D HN 0.691 nan 8.370 nan 0.000 0.429 27 L N 3.163 124.406 121.223 0.033 0.000 1.997 27 L HA -0.292 4.048 4.340 0.000 0.000 0.216 27 L C 2.039 178.819 176.870 -0.150 0.000 1.074 27 L CA 2.449 57.207 54.840 -0.137 0.000 0.763 27 L CB -0.840 41.233 42.059 0.023 0.000 0.890 27 L HN 0.588 nan 8.230 nan 0.000 0.434 28 A N -0.522 122.265 122.820 -0.055 0.000 1.893 28 A HA -0.445 3.875 4.320 0.000 0.000 0.222 28 A C 2.481 180.018 177.584 -0.078 0.000 1.309 28 A CA 3.357 55.365 52.037 -0.049 0.000 0.681 28 A CB -1.151 17.835 19.000 -0.023 0.000 0.842 28 A HN 0.703 nan 8.150 nan 0.000 0.468 29 M N -0.851 118.699 119.600 -0.083 0.000 2.149 29 M HA -0.116 4.364 4.480 0.000 0.000 0.261 29 M C 2.210 178.443 176.300 -0.113 0.000 1.064 29 M CA 1.885 57.136 55.300 -0.081 0.000 1.102 29 M CB -0.303 32.259 32.600 -0.063 0.000 1.369 29 M HN 0.507 nan 8.290 nan 0.000 0.408 30 A N 0.712 123.399 122.820 -0.222 0.000 1.841 30 A HA -0.269 4.051 4.320 0.000 0.000 0.216 30 A C 1.828 179.379 177.584 -0.055 0.000 1.199 30 A CA 2.388 54.282 52.037 -0.237 0.000 0.621 30 A CB -1.371 17.167 19.000 -0.770 0.000 0.835 30 A HN 0.687 nan 8.150 nan 0.000 0.445 31 N N -0.220 118.415 118.700 -0.107 0.000 2.043 31 N HA -0.150 4.591 4.740 0.000 0.000 0.193 31 N C 1.863 177.275 175.510 -0.162 0.000 1.037 31 N CA 2.083 54.978 53.050 -0.258 0.000 0.851 31 N CB -0.304 38.037 38.487 -0.243 0.000 1.027 31 N HN 0.354 nan 8.380 nan 0.000 0.422 32 S N -0.040 115.598 115.700 -0.104 0.000 2.393 32 S HA -0.213 4.257 4.470 0.000 0.000 0.234 32 S C 1.699 176.266 174.600 -0.055 0.000 1.064 32 S CA 1.499 59.657 58.200 -0.070 0.000 1.088 32 S CB -0.673 62.496 63.200 -0.051 0.000 0.939 32 S HN 0.420 nan 8.310 nan 0.000 0.448 33 L N 2.088 123.286 121.223 -0.041 0.000 2.109 33 L HA 0.042 4.382 4.340 0.000 0.000 0.207 33 L C 2.270 179.136 176.870 -0.007 0.000 1.086 33 L CA 1.669 56.505 54.840 -0.008 0.000 0.760 33 L CB -0.890 41.181 42.059 0.021 0.000 0.910 33 L HN 0.220 nan 8.230 nan 0.000 0.437 34 R N 0.112 120.584 120.500 -0.046 0.000 2.115 34 R HA -0.263 4.077 4.340 0.000 0.000 0.239 34 R C 2.321 178.576 176.300 -0.075 0.000 1.133 34 R CA 2.598 58.646 56.100 -0.087 0.000 0.935 34 R CB -0.292 29.810 30.300 -0.330 0.000 0.853 34 R HN 0.503 nan 8.270 nan 0.000 0.433 35 R N -0.129 120.315 120.500 -0.093 0.000 2.075 35 R HA -0.021 4.319 4.340 0.000 0.000 0.232 35 R C 2.381 178.669 176.300 -0.021 0.000 1.126 35 R CA 1.375 57.440 56.100 -0.059 0.000 0.963 35 R CB -0.818 29.443 30.300 -0.065 0.000 0.858 35 R HN 0.058 nan 8.270 nan 0.000 0.435 36 V N 2.304 122.208 119.914 -0.016 0.000 2.278 36 V HA -0.334 3.786 4.120 0.000 0.000 0.251 36 V C 2.540 178.644 176.094 0.017 0.000 1.062 36 V CA 2.258 64.559 62.300 0.002 0.000 1.038 36 V CB -0.553 31.271 31.823 0.002 0.000 0.646 36 V HN 0.341 nan 8.190 nan 0.000 0.447 37 M N -1.050 118.564 119.600 0.022 0.000 2.108 37 M HA -0.175 4.305 4.480 0.000 0.000 0.261 37 M C 2.165 178.487 176.300 0.036 0.000 1.066 37 M CA 2.037 57.359 55.300 0.037 0.000 1.107 37 M CB -0.555 32.076 32.600 0.052 0.000 1.356 37 M HN 0.294 nan 8.290 nan 0.000 0.406 38 I N -0.071 120.513 120.570 0.025 0.000 2.113 38 I HA -0.236 3.934 4.170 0.000 0.000 0.238 38 I C 2.485 178.629 176.117 0.044 0.000 1.070 38 I CA 1.638 62.955 61.300 0.028 0.000 1.332 38 I CB -0.497 37.510 38.000 0.011 0.000 1.044 38 I HN 0.273 nan 8.210 nan 0.000 0.402 39 A N -0.472 122.372 122.820 0.040 0.000 2.108 39 A HA 0.095 4.415 4.320 0.000 0.000 0.206 39 A C 1.739 179.359 177.584 0.060 0.000 1.212 39 A CA 0.080 52.151 52.037 0.058 0.000 0.843 39 A CB -0.007 19.023 19.000 0.049 0.000 0.902 39 A HN 0.360 nan 8.150 nan 0.000 0.477 40 E N -0.236 119.989 120.200 0.042 0.000 2.476 40 E HA 0.262 4.613 4.350 0.000 0.000 0.196 40 E C -0.635 175.988 176.600 0.039 0.000 1.029 40 E CA -0.196 56.227 56.400 0.038 0.000 0.896 40 E CB 0.426 30.140 29.700 0.023 0.000 1.012 40 E HN 0.520 nan 8.360 nan 0.000 0.475 41 I N 3.244 123.839 120.570 0.042 0.000 2.352 41 I HA 0.167 4.337 4.170 0.000 0.000 0.290 41 I C -2.294 173.839 176.117 0.026 0.000 1.036 41 I CA -2.321 59.000 61.300 0.035 0.000 1.336 41 I CB 0.721 38.744 38.000 0.038 0.000 1.407 41 I HN -0.299 nan 8.210 nan 0.000 0.497 42 P HA 0.135 nan 4.420 nan 0.000 0.268 42 P C -0.512 176.755 177.300 -0.054 0.000 1.204 42 P CA 0.261 63.309 63.100 -0.088 0.000 0.768 42 P CB 0.781 32.395 31.700 -0.142 0.000 0.842 43 T N 2.028 116.561 114.554 -0.035 0.000 2.626 43 T HA 0.649 4.999 4.350 0.000 0.000 0.279 43 T C -0.941 173.818 174.700 0.098 0.000 0.983 43 T CA -0.565 61.578 62.100 0.072 0.000 1.059 43 T CB 0.712 69.693 68.868 0.188 0.000 1.396 43 T HN 0.258 nan 8.240 nan 0.000 0.519 44 L N 0.250 121.579 121.223 0.178 0.000 2.388 44 L HA 0.900 5.240 4.340 0.000 0.000 0.264 44 L C -1.585 175.429 176.870 0.240 0.000 0.998 44 L CA -0.479 54.485 54.840 0.206 0.000 0.817 44 L CB 1.577 43.685 42.059 0.081 0.000 1.338 44 L HN 0.910 nan 8.230 nan 0.000 0.414 45 A N 4.059 127.049 122.820 0.284 0.000 2.608 45 A HA 0.555 4.875 4.320 0.000 0.000 0.292 45 A C -1.173 176.432 177.584 0.035 0.000 1.066 45 A CA -0.686 51.367 52.037 0.026 0.000 0.676 45 A CB 0.863 19.657 19.000 -0.342 0.000 1.277 45 A HN 0.665 nan 8.150 nan 0.000 0.413 46 I N 0.867 121.406 120.570 -0.051 0.000 2.710 46 I HA 0.099 4.269 4.170 0.000 0.000 0.286 46 I C 0.464 176.567 176.117 -0.023 0.000 1.181 46 I CA 0.955 62.246 61.300 -0.015 0.000 1.430 46 I CB 0.738 38.715 38.000 -0.038 0.000 1.367 46 I HN 0.862 nan 8.210 nan 0.000 0.577 47 D N 2.961 123.400 120.400 0.066 0.000 2.562 47 D HA 0.101 4.741 4.640 0.000 0.000 0.246 47 D C -0.389 175.965 176.300 0.089 0.000 1.347 47 D CA 0.049 54.110 54.000 0.103 0.000 0.800 47 D CB 0.647 41.617 40.800 0.283 0.000 1.111 47 D HN 0.384 nan 8.370 nan 0.000 0.508 48 S N 0.008 115.745 115.700 0.061 0.000 2.605 48 S HA 0.472 4.942 4.470 0.000 0.000 0.279 48 S C -1.782 172.839 174.600 0.035 0.000 1.166 48 S CA -0.586 57.640 58.200 0.044 0.000 0.975 48 S CB 0.927 64.147 63.200 0.034 0.000 1.111 48 S HN -0.107 nan 8.310 nan 0.000 0.465 49 V N 4.797 124.727 119.914 0.026 0.000 2.409 49 V HA 0.509 4.629 4.120 0.000 0.000 0.291 49 V C 0.159 176.262 176.094 0.016 0.000 1.020 49 V CA -0.524 61.788 62.300 0.021 0.000 0.848 49 V CB 1.602 33.437 31.823 0.019 0.000 0.990 49 V HN 0.944 nan 8.190 nan 0.000 0.430 50 E N 3.251 123.460 120.200 0.015 0.000 2.427 50 E HA 0.251 4.601 4.350 0.000 0.000 0.259 50 E C -0.382 176.221 176.600 0.005 0.000 1.267 50 E CA -0.348 56.058 56.400 0.011 0.000 1.425 50 E CB 0.959 30.668 29.700 0.016 0.000 1.482 50 E HN 0.617 nan 8.360 nan 0.000 0.460 51 V N 2.598 122.513 119.914 0.003 0.000 2.611 51 V HA -0.196 3.924 4.120 0.000 0.000 0.296 51 V C 1.441 177.530 176.094 -0.009 0.000 1.006 51 V CA 1.058 63.356 62.300 -0.004 0.000 1.194 51 V CB 0.131 31.953 31.823 -0.000 0.000 0.871 51 V HN 0.633 nan 8.190 nan 0.000 0.470 52 E N 3.733 123.923 120.200 -0.015 0.000 2.034 52 E HA 0.018 4.368 4.350 0.000 0.000 0.192 52 E C 0.319 176.902 176.600 -0.029 0.000 0.963 52 E CA 0.950 57.338 56.400 -0.020 0.000 0.831 52 E CB 0.439 30.125 29.700 -0.024 0.000 0.801 52 E HN 0.746 nan 8.360 nan 0.000 0.463 53 T N 0.454 114.982 114.554 -0.043 0.000 2.876 53 T HA 0.443 4.793 4.350 0.000 0.000 0.289 53 T C -1.107 173.557 174.700 -0.059 0.000 1.014 53 T CA -0.829 61.238 62.100 -0.055 0.000 0.986 53 T CB 1.494 70.314 68.868 -0.080 0.000 1.021 53 T HN 0.219 nan 8.240 nan 0.000 0.458 54 N N 0.279 118.949 118.700 -0.050 0.000 2.478 54 N HA 0.360 5.100 4.740 0.000 0.000 0.291 54 N C -0.102 175.387 175.510 -0.036 0.000 1.090 54 N CA -0.578 52.446 53.050 -0.043 0.000 0.911 54 N CB 1.581 40.053 38.487 -0.025 0.000 1.546 54 N HN 0.403 nan 8.380 nan 0.000 0.500 55 T N 0.437 114.967 114.554 -0.039 0.000 3.010 55 T HA 0.136 4.486 4.350 0.000 0.000 0.257 55 T C 0.249 174.942 174.700 -0.011 0.000 1.020 55 T CA 0.125 62.211 62.100 -0.023 0.000 0.938 55 T CB -0.117 68.737 68.868 -0.024 0.000 1.049 55 T HN 0.614 nan 8.240 nan 0.000 0.522 56 T N 2.123 116.666 114.554 -0.019 0.000 2.788 56 T HA 0.052 4.403 4.350 0.000 0.000 0.333 56 T C 1.692 176.390 174.700 -0.003 0.000 1.090 56 T CA -0.215 61.873 62.100 -0.019 0.000 1.094 56 T CB 0.657 69.500 68.868 -0.042 0.000 0.999 56 T HN -0.037 nan 8.240 nan 0.000 0.549 57 V N 0.142 120.054 119.914 -0.002 0.000 3.306 57 V HA 0.065 4.185 4.120 0.000 0.000 0.264 57 V C 0.977 177.100 176.094 0.049 0.000 1.149 57 V CA 0.597 62.910 62.300 0.021 0.000 1.143 57 V CB -0.782 31.053 31.823 0.020 0.000 0.767 57 V HN 0.580 nan 8.190 nan 0.000 0.476 58 L N 1.336 122.568 121.223 0.015 0.000 2.349 58 L HA 0.552 4.892 4.340 0.000 0.000 0.275 58 L C 0.517 177.453 176.870 0.110 0.000 1.115 58 L CA 0.345 55.210 54.840 0.043 0.000 0.820 58 L CB 0.906 42.851 42.059 -0.189 0.000 1.135 58 L HN 0.254 nan 8.230 nan 0.000 0.445 59 A N 2.633 125.602 122.820 0.250 0.000 2.302 59 A HA 0.316 4.636 4.320 0.000 0.000 0.285 59 A C 0.816 178.497 177.584 0.161 0.000 1.105 59 A CA -0.482 51.653 52.037 0.163 0.000 0.816 59 A CB 0.372 19.453 19.000 0.135 0.000 1.067 59 A HN 0.838 nan 8.150 nan 0.000 0.489 60 D N 1.043 121.496 120.400 0.089 0.000 2.495 60 D HA -0.294 4.346 4.640 0.000 0.000 0.201 60 D C 1.870 178.233 176.300 0.105 0.000 1.041 60 D CA 2.292 56.334 54.000 0.070 0.000 0.890 60 D CB -0.198 40.627 40.800 0.042 0.000 1.089 60 D HN 0.822 nan 8.370 nan 0.000 0.471 61 E N 0.617 120.876 120.200 0.099 0.000 2.273 61 E HA -0.251 4.099 4.350 0.000 0.000 0.198 61 E C 2.120 178.847 176.600 0.212 0.000 1.002 61 E CA 0.810 57.275 56.400 0.109 0.000 0.828 61 E CB -0.779 28.951 29.700 0.050 0.000 0.747 61 E HN 0.575 nan 8.360 nan 0.000 0.491 62 F N 1.223 121.195 119.950 0.036 0.000 2.074 62 F HA -0.116 4.411 4.527 0.000 0.000 0.293 62 F C 2.426 178.269 175.800 0.070 0.000 1.116 62 F CA 0.821 58.857 58.000 0.060 0.000 1.212 62 F CB 0.021 39.039 39.000 0.029 0.000 0.998 62 F HN -0.112 nan 8.300 nan 0.000 0.471 63 I N 0.674 121.326 120.570 0.136 0.000 2.142 63 I HA -0.339 3.831 4.170 0.000 0.000 0.240 63 I C 2.805 178.940 176.117 0.030 0.000 1.078 63 I CA 1.160 62.436 61.300 -0.040 0.000 1.343 63 I CB -0.965 37.000 38.000 -0.058 0.000 1.046 63 I HN 0.224 nan 8.210 nan 0.000 0.405 64 A N 0.547 123.414 122.820 0.079 0.000 1.884 64 A HA -0.375 3.945 4.320 0.000 0.000 0.219 64 A C 2.220 179.870 177.584 0.110 0.000 1.197 64 A CA 2.633 54.714 52.037 0.075 0.000 0.637 64 A CB -1.205 17.844 19.000 0.081 0.000 0.827 64 A HN 0.604 nan 8.150 nan 0.000 0.450 65 H N 0.322 119.431 119.070 0.066 0.000 2.265 65 H HA -0.169 4.387 4.556 0.000 0.000 0.295 65 H C 2.178 177.520 175.328 0.024 0.000 1.084 65 H CA 2.415 58.503 56.048 0.066 0.000 1.261 65 H CB -0.364 29.477 29.762 0.131 0.000 1.360 65 H HN 0.524 nan 8.280 nan 0.000 0.487 66 R N 0.127 120.524 120.500 -0.171 0.000 2.097 66 R HA -0.157 4.183 4.340 0.000 0.000 0.236 66 R C 2.763 178.942 176.300 -0.201 0.000 1.135 66 R CA 1.822 57.748 56.100 -0.289 0.000 0.934 66 R CB -0.884 29.299 30.300 -0.194 0.000 0.846 66 R HN 0.351 nan 8.270 nan 0.000 0.431 67 L N 0.382 121.536 121.223 -0.116 0.000 2.103 67 L HA -0.233 4.108 4.340 0.000 0.000 0.215 67 L C 2.628 179.429 176.870 -0.115 0.000 1.080 67 L CA 1.673 56.458 54.840 -0.091 0.000 0.764 67 L CB -1.206 40.822 42.059 -0.050 0.000 0.890 67 L HN 0.466 nan 8.230 nan 0.000 0.435 68 G N 0.135 108.855 108.800 -0.133 0.000 2.421 68 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 68 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 68 G C 1.465 176.205 174.900 -0.267 0.000 1.171 68 G CA 0.576 45.555 45.100 -0.202 0.000 0.775 68 G HN 0.160 nan 8.290 nan 0.000 0.543 69 L N 1.136 122.198 121.223 -0.267 0.000 2.042 69 L HA 0.075 4.416 4.340 0.000 0.000 0.210 69 L C 1.606 178.372 176.870 -0.174 0.000 1.076 69 L CA 0.431 55.121 54.840 -0.250 0.000 0.749 69 L CB -0.680 41.219 42.059 -0.267 0.000 0.893 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 I N 3.294 123.778 120.570 -0.142 0.000 3.076 70 I HA -0.074 4.096 4.170 0.000 0.000 0.287 70 I C -1.619 174.453 176.117 -0.075 0.000 1.204 70 I CA -0.993 60.254 61.300 -0.090 0.000 1.370 70 I CB -0.480 37.478 38.000 -0.069 0.000 1.444 70 I HN 0.078 nan 8.210 nan 0.000 0.549 71 P HA 0.085 nan 4.420 nan 0.000 0.266 71 P C -0.739 176.556 177.300 -0.009 0.000 1.193 71 P CA 0.257 63.336 63.100 -0.035 0.000 0.770 71 P CB 0.959 32.647 31.700 -0.019 0.000 0.836 72 L N 0.802 122.028 121.223 0.006 0.000 2.309 72 L HA 0.412 4.752 4.340 0.000 0.000 0.261 72 L C 0.441 177.338 176.870 0.044 0.000 1.021 72 L CA -1.287 53.568 54.840 0.025 0.000 0.823 72 L CB 1.557 43.626 42.059 0.016 0.000 1.366 72 L HN 0.253 nan 8.230 nan 0.000 0.423 73 Q N 1.009 120.848 119.800 0.065 0.000 2.364 73 Q HA 0.312 4.652 4.340 0.000 0.000 0.267 73 Q C -0.772 175.259 176.000 0.052 0.000 0.999 73 Q CA 0.197 56.043 55.803 0.072 0.000 0.886 73 Q CB 0.929 29.740 28.738 0.122 0.000 1.243 73 Q HN 0.566 nan 8.270 nan 0.000 0.415 74 S N 3.423 119.149 115.700 0.043 0.000 2.630 74 S HA 0.192 4.662 4.470 0.000 0.000 0.173 74 S C 0.166 174.779 174.600 0.021 0.000 1.048 74 S CA -0.538 57.680 58.200 0.030 0.000 1.172 74 S CB -0.368 62.853 63.200 0.035 0.000 1.638 74 S HN 0.783 nan 8.310 nan 0.000 0.429 75 M N 1.241 120.855 119.600 0.023 0.000 2.429 75 M HA 0.189 4.669 4.480 0.000 0.000 0.265 75 M C 0.160 176.467 176.300 0.011 0.000 1.120 75 M CA 1.303 56.614 55.300 0.018 0.000 1.173 75 M CB 0.310 32.923 32.600 0.021 0.000 1.343 75 M HN 0.205 nan 8.290 nan 0.000 0.464 76 D N 0.913 121.320 120.400 0.011 0.000 2.336 76 D HA 0.039 4.679 4.640 0.000 0.000 0.228 76 D C 1.662 177.958 176.300 -0.007 0.000 1.120 76 D CA 0.122 54.125 54.000 0.005 0.000 0.839 76 D CB 0.167 40.973 40.800 0.010 0.000 0.932 76 D HN 0.312 nan 8.370 nan 0.000 0.509 77 I N 1.345 121.906 120.570 -0.015 0.000 2.185 77 I HA -0.258 3.912 4.170 0.000 0.000 0.246 77 I C 1.513 177.598 176.117 -0.054 0.000 1.088 77 I CA 1.363 62.637 61.300 -0.044 0.000 1.347 77 I CB -0.496 37.470 38.000 -0.055 0.000 1.041 77 I HN 0.096 nan 8.210 nan 0.000 0.415 78 E N 0.601 120.782 120.200 -0.032 0.000 2.445 78 E HA -0.175 4.175 4.350 0.000 0.000 0.204 78 E C 0.819 177.415 176.600 -0.006 0.000 1.194 78 E CA 0.072 56.461 56.400 -0.018 0.000 0.950 78 E CB -0.273 29.424 29.700 -0.004 0.000 0.976 78 E HN 0.678 nan 8.360 nan 0.000 0.519 79 Q N -0.334 119.460 119.800 -0.011 0.000 1.986 79 Q HA 0.178 4.519 4.340 0.000 0.000 0.225 79 Q C -0.603 175.396 176.000 -0.002 0.000 0.836 79 Q CA -0.278 55.526 55.803 0.001 0.000 1.008 79 Q CB 0.209 28.950 28.738 0.005 0.000 1.253 79 Q HN 0.028 nan 8.270 nan 0.000 0.415 80 L N 1.683 122.894 121.223 -0.020 0.000 2.442 80 L HA 0.480 4.820 4.340 0.000 0.000 0.261 80 L C -0.702 176.147 176.870 -0.035 0.000 1.000 80 L CA -0.220 54.605 54.840 -0.024 0.000 0.882 80 L CB 1.444 43.478 42.059 -0.041 0.000 1.207 80 L HN 0.169 nan 8.230 nan 0.000 0.443 81 E N 2.804 123.015 120.200 0.019 0.000 2.459 81 E HA -0.016 4.335 4.350 0.000 0.000 0.264 81 E C -0.974 175.673 176.600 0.078 0.000 1.055 81 E CA 0.422 56.865 56.400 0.072 0.000 0.957 81 E CB 0.352 30.106 29.700 0.090 0.000 0.952 81 E HN 0.404 nan 8.360 nan 0.000 0.448 82 Y N 1.328 121.600 120.300 -0.046 0.000 2.425 82 Y HA -0.078 4.472 4.550 0.000 0.000 0.331 82 Y C 1.700 177.570 175.900 -0.050 0.000 1.157 82 Y CA 0.199 58.259 58.100 -0.067 0.000 1.372 82 Y CB 0.716 39.116 38.460 -0.100 0.000 1.253 82 Y HN 0.536 nan 8.280 nan 0.000 0.536 83 S N 2.384 118.157 115.700 0.121 0.000 2.393 83 S HA -0.354 4.116 4.470 0.000 0.000 0.234 83 S C 1.785 176.400 174.600 0.026 0.000 1.064 83 S CA 2.140 60.385 58.200 0.075 0.000 1.088 83 S CB -0.436 62.810 63.200 0.077 0.000 0.939 83 S HN 0.795 nan 8.310 nan 0.000 0.448 84 R N 1.330 121.838 120.500 0.013 0.000 2.421 84 R HA -0.017 4.323 4.340 0.000 0.000 0.208 84 R C 0.167 176.394 176.300 -0.122 0.000 1.103 84 R CA 1.473 57.537 56.100 -0.060 0.000 1.065 84 R CB -0.352 29.900 30.300 -0.080 0.000 0.839 84 R HN 0.336 nan 8.270 nan 0.000 0.480 85 D N -0.830 119.506 120.400 -0.107 0.000 2.399 85 D HA 0.012 4.652 4.640 0.000 0.000 0.269 85 D C -0.251 175.898 176.300 -0.251 0.000 1.105 85 D CA -0.171 53.714 54.000 -0.191 0.000 0.844 85 D CB 0.016 40.765 40.800 -0.085 0.000 1.372 85 D HN 0.204 nan 8.370 nan 0.000 0.517 86 C N 2.640 121.884 119.300 -0.094 0.000 2.540 86 C HA 0.192 4.652 4.460 0.000 0.000 0.377 86 C C 1.360 176.344 174.990 -0.011 0.000 1.274 86 C CA -0.455 58.572 59.018 0.016 0.000 1.718 86 C CB -2.119 25.664 27.740 0.071 0.000 2.391 86 C HN 0.104 nan 8.230 nan 0.000 0.565 87 F N 4.184 124.148 119.950 0.025 0.000 2.613 87 F HA -0.006 4.521 4.527 0.000 0.000 0.290 87 F C 1.825 177.640 175.800 0.025 0.000 1.237 87 F CA 0.304 58.316 58.000 0.021 0.000 1.494 87 F CB -1.243 37.766 39.000 0.015 0.000 1.123 87 F HN 0.771 nan 8.300 nan 0.000 0.625 88 C N -0.547 118.842 119.300 0.147 0.000 2.358 88 C HA 0.421 4.881 4.460 0.000 0.000 0.342 88 C C 0.520 175.561 174.990 0.085 0.000 1.234 88 C CA -1.405 57.683 59.018 0.117 0.000 1.969 88 C CB 0.825 28.630 27.740 0.109 0.000 2.346 88 C HN 0.546 nan 8.230 nan 0.000 0.525 89 E N 2.927 123.173 120.200 0.077 0.000 2.341 89 E HA 0.074 4.424 4.350 0.000 0.000 0.256 89 E C 0.483 177.121 176.600 0.063 0.000 1.125 89 E CA 1.185 57.618 56.400 0.055 0.000 0.939 89 E CB -0.037 29.692 29.700 0.049 0.000 0.991 89 E HN 0.949 nan 8.360 nan 0.000 0.458 90 D N 3.015 123.438 120.400 0.039 0.000 3.955 90 D HA -0.258 4.382 4.640 0.000 0.000 0.201 90 D C -0.533 175.825 176.300 0.096 0.000 1.010 90 D CA 2.422 56.428 54.000 0.010 0.000 2.311 90 D CB -1.132 39.638 40.800 -0.050 0.000 1.173 90 D HN 0.961 nan 8.370 nan 0.000 0.455 91 H N -1.686 117.400 119.070 0.026 0.000 2.969 91 H HA 0.567 5.123 4.556 0.000 0.000 0.304 91 H C -0.803 174.543 175.328 0.029 0.000 1.400 91 H CA -0.853 55.212 56.048 0.029 0.000 1.182 91 H CB 1.255 31.035 29.762 0.030 0.000 1.865 91 H HN 0.767 nan 8.280 nan 0.000 0.512 92 C N 0.700 119.998 119.300 -0.004 0.000 3.292 92 C HA 0.241 4.701 4.460 0.000 0.000 0.338 92 C C 1.000 175.941 174.990 -0.082 0.000 1.323 92 C CA -0.239 58.720 59.018 -0.100 0.000 1.232 92 C CB 1.355 29.091 27.740 -0.007 0.000 1.517 92 C HN 1.038 nan 8.230 nan 0.000 0.470 93 D N 0.552 120.902 120.400 -0.084 0.000 2.191 93 D HA -0.243 4.397 4.640 0.000 0.000 0.195 93 D C 1.509 177.797 176.300 -0.020 0.000 1.003 93 D CA 1.939 55.907 54.000 -0.054 0.000 0.867 93 D CB -0.139 40.636 40.800 -0.041 0.000 0.926 93 D HN 0.745 nan 8.370 nan 0.000 0.450 94 K N 0.330 120.730 120.400 -0.001 0.000 2.442 94 K HA -0.096 4.224 4.320 0.000 0.000 0.198 94 K C 1.523 178.139 176.600 0.027 0.000 1.044 94 K CA 0.984 57.283 56.287 0.020 0.000 0.948 94 K CB 0.082 32.606 32.500 0.040 0.000 0.762 94 K HN 0.403 nan 8.250 nan 0.000 0.472 95 C N -2.157 117.157 119.300 0.023 0.000 4.015 95 C HA 0.394 4.854 4.460 0.000 0.000 0.323 95 C C -0.258 174.750 174.990 0.030 0.000 1.724 95 C CA -0.245 58.793 59.018 0.032 0.000 1.828 95 C CB -0.424 27.352 27.740 0.060 0.000 3.083 95 C HN 0.163 nan 8.230 nan 0.000 0.640 96 S N -0.291 115.416 115.700 0.011 0.000 2.552 96 S HA 0.726 5.196 4.470 0.000 0.000 0.272 96 S C -1.357 173.232 174.600 -0.019 0.000 1.150 96 S CA -0.405 57.807 58.200 0.020 0.000 0.849 96 S CB 1.174 64.424 63.200 0.083 0.000 1.113 96 S HN 0.548 nan 8.310 nan 0.000 0.458 97 V N 1.441 121.354 119.914 -0.002 0.000 2.630 97 V HA 0.743 4.863 4.120 0.000 0.000 0.305 97 V C -0.296 175.789 176.094 -0.015 0.000 1.046 97 V CA -0.630 61.653 62.300 -0.028 0.000 0.934 97 V CB 1.662 33.464 31.823 -0.036 0.000 1.003 97 V HN 0.865 nan 8.190 nan 0.000 0.451 98 V N 4.769 124.662 119.914 -0.036 0.000 2.815 98 V HA 0.631 4.751 4.120 0.000 0.000 0.314 98 V C -0.370 175.711 176.094 -0.023 0.000 1.064 98 V CA -0.580 61.712 62.300 -0.013 0.000 0.952 98 V CB 1.927 33.735 31.823 -0.024 0.000 1.020 98 V HN 0.633 nan 8.190 nan 0.000 0.439 99 L N 1.877 123.096 121.223 -0.007 0.000 2.424 99 L HA 0.716 5.056 4.340 0.000 0.000 0.258 99 L C -0.405 176.463 176.870 -0.003 0.000 0.995 99 L CA -0.428 54.403 54.840 -0.015 0.000 0.821 99 L CB 2.705 44.753 42.059 -0.019 0.000 1.383 99 L HN 0.595 nan 8.230 nan 0.000 0.410 100 T N 1.607 116.159 114.554 -0.004 0.000 2.910 100 T HA 0.803 5.153 4.350 0.000 0.000 0.287 100 T C -1.435 173.266 174.700 0.001 0.000 1.050 100 T CA -0.594 61.506 62.100 0.001 0.000 1.011 100 T CB 2.378 71.248 68.868 0.003 0.000 1.195 100 T HN 0.316 nan 8.240 nan 0.000 0.540 101 L N 1.888 123.111 121.223 -0.000 0.000 2.710 101 L HA 0.373 4.713 4.340 0.000 0.000 0.262 101 L C -1.789 175.078 176.870 -0.004 0.000 0.940 101 L CA -0.178 54.662 54.840 0.000 0.000 0.944 101 L CB 1.692 43.747 42.059 -0.007 0.000 1.348 101 L HN 0.692 nan 8.230 nan 0.000 0.425 102 Q N 3.712 123.516 119.800 0.006 0.000 2.323 102 Q HA 0.944 5.284 4.340 0.000 0.000 0.271 102 Q C -1.146 174.868 176.000 0.024 0.000 1.048 102 Q CA -0.814 54.991 55.803 0.003 0.000 0.792 102 Q CB 2.736 31.480 28.738 0.009 0.000 1.280 102 Q HN 0.779 nan 8.270 nan 0.000 0.441 103 A N 2.682 125.512 122.820 0.016 0.000 2.539 103 A HA 0.891 5.211 4.320 0.000 0.000 0.296 103 A C -1.893 175.753 177.584 0.103 0.000 1.073 103 A CA -0.542 51.531 52.037 0.060 0.000 0.700 103 A CB 1.564 20.583 19.000 0.032 0.000 1.296 103 A HN 0.731 nan 8.150 nan 0.000 0.405 104 F N 0.678 120.628 119.950 -0.001 0.000 2.596 104 F HA 0.525 5.052 4.527 0.000 0.000 0.311 104 F C 0.775 176.575 175.800 -0.001 0.000 1.116 104 F CA -0.809 57.191 58.000 -0.001 0.000 0.957 104 F CB 1.982 40.984 39.000 0.002 0.000 1.250 104 F HN 0.819 nan 8.300 nan 0.000 0.444 105 G N 3.378 112.473 108.800 0.492 0.000 3.008 105 G HA2 0.072 4.032 3.960 0.000 0.000 0.272 105 G HA3 0.072 4.032 3.960 0.000 0.000 0.272 105 G C 0.329 175.204 174.900 -0.041 0.000 0.764 105 G CA -0.012 45.185 45.100 0.163 0.000 2.029 105 G HN 0.855 nan 8.290 nan 0.000 0.587 106 E N 1.372 121.511 120.200 -0.102 0.000 2.033 106 E HA -0.059 4.291 4.350 0.000 0.000 0.189 106 E C 1.979 178.520 176.600 -0.099 0.000 0.979 106 E CA 0.624 56.905 56.400 -0.198 0.000 0.802 106 E CB 0.067 29.671 29.700 -0.161 0.000 0.763 106 E HN 0.446 nan 8.360 nan 0.000 0.449 107 S N 1.045 116.719 115.700 -0.044 0.000 2.509 107 S HA -0.013 4.457 4.470 0.000 0.000 0.287 107 S C 0.481 175.070 174.600 -0.018 0.000 1.248 107 S CA -0.179 58.007 58.200 -0.023 0.000 1.089 107 S CB 0.963 64.163 63.200 -0.001 0.000 0.900 107 S HN 0.232 nan 8.310 nan 0.000 0.496 108 E N 2.287 122.474 120.200 -0.022 0.000 2.445 108 E HA -0.038 4.313 4.350 0.000 0.000 0.204 108 E C -0.163 176.434 176.600 -0.005 0.000 1.194 108 E CA 0.242 56.633 56.400 -0.015 0.000 0.950 108 E CB -0.354 29.336 29.700 -0.017 0.000 0.976 108 E HN 0.837 nan 8.360 nan 0.000 0.519 109 S N -0.890 114.810 115.700 -0.000 0.000 2.479 109 S HA 0.084 4.554 4.470 0.000 0.000 0.169 109 S C -0.447 174.159 174.600 0.010 0.000 1.181 109 S CA -0.836 57.367 58.200 0.005 0.000 1.169 109 S CB 0.696 63.898 63.200 0.005 0.000 1.384 109 S HN 0.005 nan 8.310 nan 0.000 0.412 110 T N 2.214 116.774 114.554 0.009 0.000 1.586 110 T HA -0.147 4.203 4.350 0.000 0.000 0.639 110 T C 0.211 174.920 174.700 0.015 0.000 0.947 110 T CA 1.334 63.439 62.100 0.008 0.000 3.397 110 T CB -1.188 67.682 68.868 0.004 0.000 1.950 110 T HN 0.867 nan 8.240 nan 0.000 0.385 111 T N 5.546 120.110 114.554 0.017 0.000 2.882 111 T HA 0.419 4.769 4.350 0.000 0.000 0.287 111 T C 0.634 175.335 174.700 0.002 0.000 0.992 111 T CA -0.792 61.326 62.100 0.030 0.000 1.076 111 T CB 0.963 69.857 68.868 0.045 0.000 0.961 111 T HN 0.575 nan 8.240 nan 0.000 0.490 112 N N 0.655 119.367 118.700 0.019 0.000 2.405 112 N HA 0.523 5.263 4.740 0.000 0.000 0.299 112 N C -1.217 174.210 175.510 -0.137 0.000 1.075 112 N CA -0.775 52.201 53.050 -0.123 0.000 0.884 112 N CB 1.796 40.174 38.487 -0.183 0.000 1.194 112 N HN 0.235 nan 8.380 nan 0.000 0.491 113 V N 3.186 122.926 119.914 -0.291 0.000 2.275 113 V HA 0.274 4.394 4.120 0.000 0.000 0.272 113 V C -0.980 174.946 176.094 -0.280 0.000 1.028 113 V CA -0.575 61.622 62.300 -0.171 0.000 0.810 113 V CB -0.820 30.930 31.823 -0.122 0.000 1.043 113 V HN 0.559 nan 8.190 nan 0.000 0.453 114 Y N 1.767 122.054 120.300 -0.021 0.000 2.376 114 Y HA 0.268 4.818 4.550 0.000 0.000 0.325 114 Y C 1.845 177.733 175.900 -0.020 0.000 1.199 114 Y CA -0.352 57.734 58.100 -0.023 0.000 1.206 114 Y CB 1.513 39.964 38.460 -0.015 0.000 1.229 114 Y HN 0.633 nan 8.280 nan 0.000 0.480 115 S N 0.294 116.071 115.700 0.128 0.000 2.488 115 S HA -0.271 4.199 4.470 0.000 0.000 0.246 115 S C 1.571 176.219 174.600 0.080 0.000 0.992 115 S CA 1.461 59.700 58.200 0.066 0.000 0.963 115 S CB -0.551 62.673 63.200 0.040 0.000 0.754 115 S HN 0.833 nan 8.310 nan 0.000 0.519 116 K N 1.770 122.239 120.400 0.115 0.000 2.097 116 K HA -0.092 4.228 4.320 0.000 0.000 0.205 116 K C 0.924 177.568 176.600 0.073 0.000 1.050 116 K CA 1.554 57.888 56.287 0.077 0.000 0.938 116 K CB -0.492 32.032 32.500 0.039 0.000 0.718 116 K HN 0.268 nan 8.250 nan 0.000 0.442 117 D N 1.409 121.863 120.400 0.090 0.000 2.390 117 D HA -0.009 4.631 4.640 0.000 0.000 0.235 117 D C 0.260 176.588 176.300 0.046 0.000 1.040 117 D CA 0.522 54.564 54.000 0.070 0.000 0.923 117 D CB -0.052 40.797 40.800 0.082 0.000 0.886 117 D HN 0.291 nan 8.370 nan 0.000 0.532 118 L N 0.927 122.175 121.223 0.041 0.000 2.371 118 L HA 0.184 4.524 4.340 0.000 0.000 0.272 118 L C 0.095 176.977 176.870 0.020 0.000 1.124 118 L CA -0.508 54.346 54.840 0.022 0.000 0.816 118 L CB 1.586 43.653 42.059 0.013 0.000 1.129 118 L HN -0.280 nan 8.230 nan 0.000 0.448 119 V N 4.328 124.246 119.914 0.006 0.000 2.357 119 V HA 0.341 4.461 4.120 0.000 0.000 0.284 119 V C 0.243 176.322 176.094 -0.024 0.000 1.018 119 V CA -0.504 61.798 62.300 0.003 0.000 0.841 119 V CB 1.523 33.351 31.823 0.008 0.000 0.991 119 V HN 0.493 nan 8.190 nan 0.000 0.437 120 I N 4.869 125.408 120.570 -0.051 0.000 2.421 120 I HA 0.106 4.276 4.170 0.000 0.000 0.291 120 I C 0.801 176.889 176.117 -0.048 0.000 1.089 120 I CA 0.180 61.427 61.300 -0.089 0.000 1.354 120 I CB 1.286 39.178 38.000 -0.181 0.000 1.413 120 I HN 0.451 nan 8.210 nan 0.000 0.513 121 V N 3.996 123.887 119.914 -0.038 0.000 3.578 121 V HA 0.023 4.143 4.120 0.000 0.000 0.290 121 V C 0.925 177.000 176.094 -0.032 0.000 1.376 121 V CA 0.055 62.340 62.300 -0.025 0.000 1.083 121 V CB -0.231 31.583 31.823 -0.015 0.000 0.911 121 V HN 0.815 nan 8.190 nan 0.000 0.433 122 S N 0.442 116.115 115.700 -0.045 0.000 2.687 122 S HA 0.450 4.920 4.470 0.000 0.000 0.283 122 S C -0.237 174.338 174.600 -0.041 0.000 1.170 122 S CA -0.544 57.625 58.200 -0.052 0.000 1.008 122 S CB 1.400 64.555 63.200 -0.075 0.000 1.026 122 S HN 0.330 nan 8.310 nan 0.000 0.541 123 N N 0.161 118.840 118.700 -0.036 0.000 2.483 123 N HA 0.114 4.854 4.740 0.000 0.000 0.264 123 N C 0.273 175.769 175.510 -0.023 0.000 1.197 123 N CA -0.134 52.903 53.050 -0.022 0.000 0.927 123 N CB -0.006 38.471 38.487 -0.017 0.000 1.065 123 N HN 0.683 nan 8.380 nan 0.000 0.461 124 L N 3.073 124.288 121.223 -0.013 0.000 2.558 124 L HA 0.139 4.479 4.340 0.000 0.000 0.225 124 L C 0.799 177.669 176.870 0.001 0.000 1.128 124 L CA -0.021 54.814 54.840 -0.008 0.000 0.868 124 L CB -0.204 41.858 42.059 0.005 0.000 1.006 124 L HN 0.639 nan 8.230 nan 0.000 0.454 125 M N 0.119 119.720 119.600 0.001 0.000 2.811 125 M HA -0.193 4.288 4.480 0.000 0.000 0.183 125 M C 0.875 177.181 176.300 0.009 0.000 0.618 125 M CA 1.113 56.415 55.300 0.004 0.000 0.633 125 M CB -2.589 30.012 32.600 0.002 0.000 2.305 125 M HN 0.507 nan 8.290 nan 0.000 0.472 126 G N 2.067 110.876 108.800 0.014 0.000 2.460 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.259 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.259 126 G C -0.028 174.883 174.900 0.019 0.000 0.959 126 G CA 0.568 45.679 45.100 0.019 0.000 1.330 126 G HN 1.107 nan 8.290 nan 0.000 0.451 127 R N -0.241 120.276 120.500 0.027 0.000 2.725 127 R HA 0.336 4.676 4.340 0.000 0.000 0.254 127 R C -0.995 175.331 176.300 0.044 0.000 1.076 127 R CA -1.224 54.892 56.100 0.027 0.000 0.940 127 R CB 0.466 30.776 30.300 0.017 0.000 1.260 127 R HN 0.094 nan 8.270 nan 0.000 0.466 128 N N 2.532 121.259 118.700 0.044 0.000 2.427 128 N HA 0.316 5.056 4.740 0.000 0.000 0.269 128 N C -0.749 174.798 175.510 0.061 0.000 1.235 128 N CA 0.541 53.630 53.050 0.065 0.000 0.934 128 N CB 0.276 38.790 38.487 0.044 0.000 1.121 128 N HN 0.551 nan 8.380 nan 0.000 0.480 129 I N -0.225 120.395 120.570 0.084 0.000 2.763 129 I HA 0.149 4.319 4.170 0.000 0.000 0.292 129 I C 0.450 176.570 176.117 0.005 0.000 1.610 129 I CA -0.508 60.817 61.300 0.043 0.000 1.002 129 I CB 1.515 39.524 38.000 0.014 0.000 1.416 129 I HN 0.554 nan 8.210 nan 0.000 0.479 130 G N 3.517 112.313 108.800 -0.008 0.000 2.225 130 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 130 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 130 G C -0.135 174.685 174.900 -0.134 0.000 1.024 130 G CA 0.176 45.238 45.100 -0.063 0.000 0.784 130 G HN 0.670 nan 8.290 nan 0.000 0.507 131 H N 0.015 119.090 119.070 0.008 0.000 2.488 131 H HA 0.316 4.872 4.556 0.000 0.000 0.322 131 H C -2.304 173.027 175.328 0.004 0.000 1.078 131 H CA -2.060 53.991 56.048 0.006 0.000 1.260 131 H CB 1.751 31.516 29.762 0.004 0.000 1.425 131 H HN -0.023 nan 8.280 nan 0.000 0.471 132 P HA -0.047 nan 4.420 nan 0.000 0.250 132 P C 0.173 177.519 177.300 0.075 0.000 1.198 132 P CA 0.340 63.488 63.100 0.079 0.000 1.118 132 P CB -0.505 31.239 31.700 0.075 0.000 1.208 133 I N 4.270 124.873 120.570 0.056 0.000 2.741 133 I HA -0.051 4.119 4.170 0.000 0.000 0.288 133 I C 0.879 177.011 176.117 0.025 0.000 1.192 133 I CA 0.772 62.095 61.300 0.038 0.000 1.426 133 I CB -0.131 37.886 38.000 0.029 0.000 1.367 133 I HN 0.197 nan 8.210 nan 0.000 0.563 134 I N 6.633 127.212 120.570 0.014 0.000 2.498 134 I HA 0.256 4.426 4.170 0.000 0.000 0.290 134 I C 0.254 176.371 176.117 -0.001 0.000 1.032 134 I CA -0.335 60.968 61.300 0.006 0.000 1.073 134 I CB 1.870 39.868 38.000 -0.002 0.000 1.251 134 I HN 0.646 nan 8.210 nan 0.000 0.426 135 Q N 1.760 121.560 119.800 0.000 0.000 2.157 135 Q HA 0.084 4.424 4.340 0.000 0.000 0.235 135 Q C 0.106 176.104 176.000 -0.004 0.000 0.803 135 Q CA -0.306 55.497 55.803 -0.001 0.000 0.967 135 Q CB 1.074 29.814 28.738 0.004 0.000 1.150 135 Q HN 0.663 nan 8.270 nan 0.000 0.482 136 D N 1.948 122.345 120.400 -0.005 0.000 2.515 136 D HA -0.125 4.515 4.640 0.000 0.000 0.232 136 D C 0.774 177.061 176.300 -0.020 0.000 1.157 136 D CA 0.720 54.715 54.000 -0.009 0.000 0.871 136 D CB 1.055 41.847 40.800 -0.014 0.000 1.200 136 D HN 0.032 nan 8.370 nan 0.000 0.466 137 K N 2.674 123.062 120.400 -0.019 0.000 1.977 137 K HA -0.259 4.061 4.320 0.000 0.000 0.218 137 K C 1.637 178.215 176.600 -0.036 0.000 1.051 137 K CA 1.763 58.036 56.287 -0.022 0.000 0.953 137 K CB -0.055 32.434 32.500 -0.017 0.000 0.727 137 K HN 0.389 nan 8.250 nan 0.000 0.445 138 E N -0.893 119.276 120.200 -0.052 0.000 2.013 138 E HA -0.114 4.236 4.350 0.000 0.000 0.202 138 E C 0.974 177.528 176.600 -0.077 0.000 1.018 138 E CA 1.864 58.221 56.400 -0.072 0.000 0.834 138 E CB -0.185 29.451 29.700 -0.108 0.000 0.770 138 E HN 0.682 nan 8.360 nan 0.000 0.459 139 G N -0.340 108.401 108.800 -0.098 0.000 2.370 139 G HA2 -0.070 3.890 3.960 0.000 0.000 0.225 139 G HA3 -0.070 3.890 3.960 0.000 0.000 0.225 139 G C -0.381 174.450 174.900 -0.115 0.000 1.109 139 G CA -0.030 45.019 45.100 -0.084 0.000 0.871 139 G HN 0.234 nan 8.290 nan 0.000 0.498 140 N N 0.275 118.878 118.700 -0.163 0.000 2.217 140 N HA 0.211 4.951 4.740 0.000 0.000 0.239 140 N C 0.980 176.469 175.510 -0.034 0.000 1.330 140 N CA 0.074 52.992 53.050 -0.219 0.000 0.838 140 N CB 1.057 39.132 38.487 -0.687 0.000 1.287 140 N HN 0.716 nan 8.380 nan 0.000 0.498 141 G N 1.197 110.004 108.800 0.011 0.000 2.638 141 G HA2 0.070 4.030 3.960 0.000 0.000 0.227 141 G HA3 0.070 4.030 3.960 0.000 0.000 0.227 141 G C 0.507 175.490 174.900 0.140 0.000 1.096 141 G CA 0.529 45.674 45.100 0.076 0.000 0.866 141 G HN 0.416 nan 8.290 nan 0.000 0.493 142 V N 1.668 121.649 119.914 0.112 0.000 4.190 142 V HA -0.191 3.929 4.120 0.000 0.000 0.437 142 V C 0.373 176.492 176.094 0.042 0.000 0.680 142 V CA 0.536 62.871 62.300 0.059 0.000 1.799 142 V CB -1.187 30.645 31.823 0.016 0.000 2.188 142 V HN 1.307 nan 8.190 nan 0.000 0.488 143 L N 6.014 127.218 121.223 -0.032 0.000 2.456 143 L HA 0.315 4.655 4.340 0.000 0.000 0.277 143 L C 1.064 177.798 176.870 -0.227 0.000 1.124 143 L CA 0.614 55.294 54.840 -0.268 0.000 0.880 143 L CB 0.376 42.270 42.059 -0.274 0.000 1.192 143 L HN 0.527 nan 8.230 nan 0.000 0.463 144 I N 3.988 124.413 120.570 -0.241 0.000 2.193 144 I HA -0.114 4.056 4.170 0.000 0.000 0.240 144 I C 0.900 176.879 176.117 -0.230 0.000 1.084 144 I CA 1.559 62.743 61.300 -0.193 0.000 1.365 144 I CB 0.059 37.971 38.000 -0.147 0.000 1.064 144 I HN 0.891 nan 8.210 nan 0.000 0.410 145 C N -1.472 117.680 119.300 -0.247 0.000 3.034 145 C HA 0.359 4.819 4.460 0.000 0.000 0.336 145 C C -1.301 173.569 174.990 -0.200 0.000 1.304 145 C CA -1.407 57.474 59.018 -0.227 0.000 1.197 145 C CB 0.951 28.556 27.740 -0.225 0.000 1.373 145 C HN 0.177 nan 8.230 nan 0.000 0.459 146 K N 1.081 121.389 120.400 -0.154 0.000 2.280 146 K HA 0.981 5.301 4.320 0.000 0.000 0.234 146 K C -0.980 175.581 176.600 -0.066 0.000 1.028 146 K CA -0.650 55.571 56.287 -0.109 0.000 0.882 146 K CB 1.721 34.166 32.500 -0.091 0.000 1.194 146 K HN 0.974 nan 8.250 nan 0.000 0.458 147 L N -2.524 118.678 121.223 -0.034 0.000 2.612 147 L HA 0.533 4.873 4.340 0.000 0.000 0.256 147 L C -0.257 176.622 176.870 0.014 0.000 0.949 147 L CA -1.234 53.602 54.840 -0.007 0.000 0.867 147 L CB 1.776 43.838 42.059 0.005 0.000 1.417 147 L HN 0.545 nan 8.230 nan 0.000 0.414 148 R N 1.164 121.677 120.500 0.021 0.000 0.889 148 R HA 0.325 4.665 4.340 0.000 0.000 0.066 148 R C 1.126 177.451 176.300 0.042 0.000 0.815 148 R CA -0.055 56.061 56.100 0.026 0.000 2.116 148 R CB 0.168 30.480 30.300 0.020 0.000 0.734 148 R HN 0.815 nan 8.270 nan 0.000 0.766 149 K N -0.656 119.768 120.400 0.040 0.000 2.028 149 K HA -0.141 4.179 4.320 0.000 0.000 0.228 149 K C 1.275 177.932 176.600 0.094 0.000 0.974 149 K CA 1.719 58.033 56.287 0.045 0.000 1.078 149 K CB -0.823 31.701 32.500 0.040 0.000 0.722 149 K HN 0.622 nan 8.250 nan 0.000 0.503 150 G N 1.645 110.530 108.800 0.142 0.000 3.949 150 G HA2 0.057 4.017 3.960 0.000 0.000 0.295 150 G HA3 0.057 4.017 3.960 0.000 0.000 0.295 150 G C -0.537 174.519 174.900 0.259 0.000 1.286 150 G CA -0.189 45.103 45.100 0.320 0.000 1.171 150 G HN 0.282 nan 8.290 nan 0.000 0.586 151 Q N 0.760 120.666 119.800 0.176 0.000 2.307 151 Q HA 0.219 4.559 4.340 0.000 0.000 0.259 151 Q C -0.135 175.887 176.000 0.036 0.000 0.998 151 Q CA 0.145 55.991 55.803 0.072 0.000 0.923 151 Q CB 1.850 30.616 28.738 0.047 0.000 1.196 151 Q HN 0.569 nan 8.270 nan 0.000 0.416 152 E N 2.253 122.390 120.200 -0.104 0.000 2.446 152 E HA 0.626 4.976 4.350 0.000 0.000 0.251 152 E C -1.408 175.116 176.600 -0.127 0.000 1.087 152 E CA -0.908 55.352 56.400 -0.232 0.000 0.937 152 E CB 0.991 30.430 29.700 -0.436 0.000 1.254 152 E HN 0.302 nan 8.360 nan 0.000 0.479 153 L N 1.346 122.490 121.223 -0.131 0.000 3.688 153 L HA 0.263 4.603 4.340 0.000 0.000 0.258 153 L C -2.005 174.822 176.870 -0.072 0.000 0.993 153 L CA 0.068 54.859 54.840 -0.081 0.000 1.283 153 L CB 0.938 42.963 42.059 -0.057 0.000 1.960 153 L HN 0.395 nan 8.230 nan 0.000 0.652 154 K N 5.807 126.167 120.400 -0.066 0.000 2.394 154 K HA 0.735 5.056 4.320 0.000 0.000 0.260 154 K C -0.916 175.666 176.600 -0.031 0.000 0.967 154 K CA -0.614 55.644 56.287 -0.048 0.000 0.855 154 K CB 1.912 34.380 32.500 -0.054 0.000 1.101 154 K HN 0.491 nan 8.250 nan 0.000 0.433 155 L N 0.581 121.792 121.223 -0.020 0.000 2.535 155 L HA 0.635 4.975 4.340 0.000 0.000 0.259 155 L C -0.152 176.717 176.870 -0.002 0.000 1.263 155 L CA -0.907 53.927 54.840 -0.011 0.000 1.282 155 L CB 1.926 43.978 42.059 -0.011 0.000 1.901 155 L HN 0.527 nan 8.230 nan 0.000 0.572 156 T N 0.158 114.715 114.554 0.005 0.000 4.124 156 T HA 0.135 4.485 4.350 0.000 0.000 0.292 156 T C -1.018 173.698 174.700 0.026 0.000 0.676 156 T CA -0.618 61.492 62.100 0.017 0.000 0.903 156 T CB 0.118 69.000 68.868 0.023 0.000 1.257 156 T HN 0.483 nan 8.240 nan 0.000 0.466 157 C N 2.560 121.874 119.300 0.023 0.000 2.364 157 C HA 0.919 5.379 4.460 0.000 0.000 0.356 157 C C 0.432 175.454 174.990 0.053 0.000 1.201 157 C CA -0.759 58.277 59.018 0.030 0.000 2.227 157 C CB 0.885 28.633 27.740 0.012 0.000 2.387 157 C HN 0.703 nan 8.230 nan 0.000 0.546 158 V N 1.777 121.736 119.914 0.075 0.000 2.531 158 V HA 0.731 4.851 4.120 0.000 0.000 0.301 158 V C 0.207 176.366 176.094 0.108 0.000 1.034 158 V CA -0.294 62.076 62.300 0.117 0.000 0.865 158 V CB 1.304 33.243 31.823 0.193 0.000 0.995 158 V HN 1.123 nan 8.190 nan 0.000 0.424 159 A N 4.984 127.862 122.820 0.098 0.000 2.312 159 A HA 0.937 5.257 4.320 0.000 0.000 0.328 159 A C -0.248 177.424 177.584 0.146 0.000 1.158 159 A CA -0.578 51.528 52.037 0.115 0.000 0.821 159 A CB 1.181 20.225 19.000 0.073 0.000 1.170 159 A HN 0.859 nan 8.150 nan 0.000 0.490 160 K N 0.444 120.975 120.400 0.219 0.000 2.430 160 K HA 0.383 4.703 4.320 0.000 0.000 0.268 160 K C -0.006 176.650 176.600 0.093 0.000 1.043 160 K CA -0.928 55.452 56.287 0.154 0.000 0.899 160 K CB 1.740 34.347 32.500 0.179 0.000 1.472 160 K HN 0.648 nan 8.250 nan 0.000 0.451 161 K N 0.176 120.483 120.400 -0.155 0.000 2.764 161 K HA 0.228 4.548 4.320 0.000 0.000 0.324 161 K C 0.013 176.148 176.600 -0.774 0.000 1.041 161 K CA 1.509 57.514 56.287 -0.471 0.000 1.188 161 K CB -0.390 31.515 32.500 -0.990 0.000 1.312 161 K HN 0.793 nan 8.250 nan 0.000 0.525 162 G N -0.565 107.626 108.800 -1.016 0.000 2.650 162 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 162 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 162 G C -0.820 173.476 174.900 -1.006 0.000 1.205 162 G CA -0.383 43.782 45.100 -1.558 0.000 0.781 162 G HN 0.503 nan 8.290 nan 0.000 0.648 163 I N -0.308 119.971 120.570 -0.485 0.000 3.108 163 I HA 0.710 4.880 4.170 0.000 0.000 0.312 163 I C 1.419 177.694 176.117 0.263 0.000 1.095 163 I CA -0.902 60.393 61.300 -0.008 0.000 1.000 163 I CB 1.767 39.777 38.000 0.017 0.000 1.229 163 I HN 0.984 nan 8.210 nan 0.000 0.454 164 A N 1.594 124.558 122.820 0.240 0.000 2.259 164 A HA -0.057 4.263 4.320 0.000 0.000 0.212 164 A C 1.965 179.676 177.584 0.210 0.000 1.178 164 A CA 1.162 53.345 52.037 0.243 0.000 0.734 164 A CB -0.543 18.547 19.000 0.151 0.000 0.774 164 A HN 0.797 nan 8.150 nan 0.000 0.481 165 K N -0.587 119.914 120.400 0.169 0.000 2.005 165 K HA -0.040 4.280 4.320 0.000 0.000 0.206 165 K C 1.769 178.473 176.600 0.172 0.000 1.044 165 K CA 1.009 57.371 56.287 0.126 0.000 0.942 165 K CB -0.146 32.396 32.500 0.069 0.000 0.727 165 K HN 0.448 nan 8.250 nan 0.000 0.439 166 E N -0.084 120.239 120.200 0.205 0.000 2.333 166 E HA -0.126 4.224 4.350 0.000 0.000 0.198 166 E C -0.247 176.634 176.600 0.467 0.000 1.007 166 E CA 0.973 57.534 56.400 0.268 0.000 0.845 166 E CB 0.108 29.924 29.700 0.193 0.000 0.766 166 E HN 0.303 nan 8.360 nan 0.000 0.507 167 H N -3.816 115.486 119.070 0.388 0.000 2.917 167 H HA 0.152 4.708 4.556 0.000 0.000 0.272 167 H C -0.307 175.155 175.328 0.223 0.000 1.228 167 H CA 0.094 56.300 56.048 0.263 0.000 1.614 167 H CB 0.579 30.439 29.762 0.164 0.000 1.959 167 H HN -0.068 nan 8.280 nan 0.000 0.500 168 A N 3.564 126.552 122.820 0.280 0.000 2.172 168 A HA -0.124 4.196 4.320 0.000 0.000 0.216 168 A C 1.897 179.381 177.584 -0.165 0.000 1.154 168 A CA 1.265 53.338 52.037 0.060 0.000 0.701 168 A CB -0.478 18.569 19.000 0.079 0.000 0.789 168 A HN 0.648 nan 8.150 nan 0.000 0.465 169 K N -1.780 118.265 120.400 -0.592 0.000 2.515 169 K HA -0.119 4.202 4.320 0.000 0.000 0.196 169 K C 0.884 177.207 176.600 -0.461 0.000 1.038 169 K CA 0.800 56.708 56.287 -0.632 0.000 0.967 169 K CB -0.114 31.799 32.500 -0.978 0.000 0.780 169 K HN 0.604 nan 8.250 nan 0.000 0.483 170 W N 1.823 123.065 121.300 -0.097 0.000 3.127 170 W HA 0.325 4.985 4.660 0.000 0.000 0.344 170 W C 0.276 176.783 176.519 -0.020 0.000 1.151 170 W CA -0.281 57.043 57.345 -0.036 0.000 1.765 170 W CB 0.191 29.655 29.460 0.006 0.000 1.085 170 W HN 0.109 nan 8.180 nan 0.000 0.596 171 G N 2.330 111.224 108.800 0.157 0.000 2.380 171 G HA2 0.237 4.197 3.960 0.000 0.000 0.262 171 G HA3 0.237 4.197 3.960 0.000 0.000 0.262 171 G C -1.328 173.613 174.900 0.069 0.000 1.243 171 G CA -0.544 44.621 45.100 0.109 0.000 0.865 171 G HN -0.145 nan 8.290 nan 0.000 0.513 172 P HA 0.104 nan 4.420 nan 0.000 0.245 172 P C 1.724 179.048 177.300 0.040 0.000 1.199 172 P CA 0.633 63.762 63.100 0.049 0.000 0.807 172 P CB 0.660 32.392 31.700 0.054 0.000 1.002 173 A N 2.499 125.344 122.820 0.043 0.000 1.953 173 A HA 0.050 4.370 4.320 0.000 0.000 0.212 173 A C 1.662 179.263 177.584 0.029 0.000 1.250 173 A CA 2.917 54.977 52.037 0.037 0.000 0.726 173 A CB -1.800 17.222 19.000 0.036 0.000 0.837 173 A HN 0.413 nan 8.150 nan 0.000 0.481 174 A N -3.123 119.711 122.820 0.023 0.000 2.914 174 A HA 0.423 4.743 4.320 0.000 0.000 0.280 174 A C 0.888 178.482 177.584 0.018 0.000 1.447 174 A CA 1.140 53.187 52.037 0.017 0.000 0.759 174 A CB -2.120 16.887 19.000 0.013 0.000 1.034 174 A HN 2.814 nan 8.150 nan 0.000 0.529 175 A N -2.346 120.485 122.820 0.018 0.000 2.435 175 A HA 0.342 4.662 4.320 0.000 0.000 0.686 175 A C -0.553 177.043 177.584 0.021 0.000 0.138 175 A CA 0.257 52.305 52.037 0.018 0.000 0.024 175 A CB -1.081 17.929 19.000 0.017 0.000 3.974 175 A HN 1.838 nan 8.150 nan 0.000 0.548 176 I N 1.743 122.327 120.570 0.023 0.000 2.619 176 I HA 0.378 4.548 4.170 0.000 0.000 0.292 176 I C 0.364 176.515 176.117 0.056 0.000 1.100 176 I CA -0.533 60.785 61.300 0.031 0.000 1.043 176 I CB 2.186 40.207 38.000 0.035 0.000 1.239 176 I HN 0.820 nan 8.210 nan 0.000 0.420 177 E N 4.392 124.621 120.200 0.048 0.000 2.319 177 E HA 0.523 4.873 4.350 0.000 0.000 0.268 177 E C -1.534 175.182 176.600 0.193 0.000 1.050 177 E CA -0.343 56.102 56.400 0.075 0.000 0.878 177 E CB 2.148 31.852 29.700 0.007 0.000 1.066 177 E HN 0.312 nan 8.360 nan 0.000 0.406 178 F N 1.297 121.258 119.950 0.018 0.000 2.639 178 F HA 0.284 4.811 4.527 0.000 0.000 0.320 178 F C -0.968 174.917 175.800 0.142 0.000 1.128 178 F CA -0.240 57.810 58.000 0.085 0.000 1.037 178 F CB 1.546 40.596 39.000 0.083 0.000 1.288 178 F HN 0.538 nan 8.300 nan 0.000 0.463 179 E N 3.861 123.964 120.200 -0.161 0.000 2.427 179 E HA 0.526 4.876 4.350 0.000 0.000 0.279 179 E C -2.105 174.587 176.600 0.154 0.000 1.120 179 E CA -0.685 55.711 56.400 -0.007 0.000 0.869 179 E CB 2.624 32.295 29.700 -0.050 0.000 1.393 179 E HN 0.653 nan 8.360 nan 0.000 0.443 180 Y N -0.697 119.594 120.300 -0.015 0.000 2.717 180 Y HA 0.356 4.906 4.550 0.000 0.000 0.345 180 Y C -0.845 175.027 175.900 -0.046 0.000 1.187 180 Y CA -0.440 57.645 58.100 -0.025 0.000 1.128 180 Y CB 0.438 38.713 38.460 -0.308 0.000 1.360 180 Y HN 0.603 nan 8.280 nan 0.000 0.467 181 D N 1.698 122.115 120.400 0.028 0.000 2.699 181 D HA -0.138 4.502 4.640 0.000 0.000 0.239 181 D C -1.444 174.769 176.300 -0.145 0.000 1.136 181 D CA 1.142 55.111 54.000 -0.052 0.000 0.668 181 D CB 0.059 40.795 40.800 -0.108 0.000 1.060 181 D HN 0.556 nan 8.370 nan 0.000 0.429 182 P HA -0.199 nan 4.420 nan 0.000 0.217 182 P C 0.424 177.515 177.300 -0.349 0.000 1.151 182 P CA 1.395 64.263 63.100 -0.387 0.000 0.849 182 P CB -0.139 31.201 31.700 -0.600 0.000 0.787 183 W N 1.422 122.690 121.300 -0.052 0.000 2.318 183 W HA 0.265 4.925 4.660 0.000 0.000 0.362 183 W C 0.650 177.171 176.519 0.003 0.000 0.978 183 W CA -1.056 56.278 57.345 -0.018 0.000 1.509 183 W CB -0.653 28.796 29.460 -0.017 0.000 1.437 183 W HN -0.110 nan 8.180 nan 0.000 0.361 184 N N 3.153 121.988 118.700 0.226 0.000 2.399 184 N HA -0.162 4.578 4.740 0.000 0.000 0.297 184 N C 0.977 176.591 175.510 0.174 0.000 1.219 184 N CA 0.849 54.002 53.050 0.170 0.000 1.154 184 N CB 0.243 38.895 38.487 0.275 0.000 1.464 184 N HN 0.376 nan 8.380 nan 0.000 0.495 185 K N 0.798 121.267 120.400 0.114 0.000 2.137 185 K HA 0.002 4.323 4.320 0.000 0.000 0.202 185 K C 0.958 177.592 176.600 0.056 0.000 1.052 185 K CA 0.716 57.047 56.287 0.074 0.000 0.961 185 K CB 0.161 32.664 32.500 0.004 0.000 0.741 185 K HN 0.266 nan 8.250 nan 0.000 0.452 186 L N 1.508 122.725 121.223 -0.010 0.000 2.622 186 L HA 0.002 4.342 4.340 0.000 0.000 0.233 186 L C 0.336 177.355 176.870 0.250 0.000 1.156 186 L CA 1.064 55.895 54.840 -0.015 0.000 0.866 186 L CB -0.598 41.185 42.059 -0.459 0.000 0.980 186 L HN 0.113 nan 8.230 nan 0.000 0.448 187 K N -0.255 120.304 120.400 0.265 0.000 2.975 187 K HA -0.288 4.032 4.320 0.000 0.000 0.257 187 K C 0.484 177.235 176.600 0.251 0.000 1.005 187 K CA 0.645 57.092 56.287 0.266 0.000 0.738 187 K CB -1.954 30.728 32.500 0.304 0.000 1.236 187 K HN 0.587 nan 8.250 nan 0.000 0.483 188 H N -0.219 118.895 119.070 0.073 0.000 2.611 188 H HA 0.015 4.572 4.556 0.000 0.000 0.283 188 H C 0.261 175.549 175.328 -0.068 0.000 1.075 188 H CA 0.327 56.398 56.048 0.039 0.000 1.184 188 H CB 0.352 30.163 29.762 0.082 0.000 1.294 188 H HN 0.198 nan 8.280 nan 0.000 0.619 189 T N -0.645 113.900 114.554 -0.015 0.000 2.786 189 T HA 0.048 4.398 4.350 0.000 0.000 0.316 189 T C -1.281 173.311 174.700 -0.181 0.000 1.503 189 T CA -0.939 61.040 62.100 -0.201 0.000 1.019 189 T CB 2.612 71.161 68.868 -0.531 0.000 1.415 189 T HN 0.043 nan 8.240 nan 0.000 0.496 190 D N 1.075 121.373 120.400 -0.169 0.000 2.378 190 D HA 0.289 4.930 4.640 0.000 0.000 0.265 190 D C -0.897 175.421 176.300 0.029 0.000 1.229 190 D CA -0.376 53.604 54.000 -0.032 0.000 0.914 190 D CB 0.296 41.100 40.800 0.008 0.000 1.140 190 D HN 0.430 nan 8.370 nan 0.000 0.516 191 Y N 0.897 121.288 120.300 0.151 0.000 2.810 191 Y HA -0.065 4.485 4.550 0.000 0.000 0.332 191 Y C 0.738 176.877 175.900 0.398 0.000 1.243 191 Y CA -0.146 58.147 58.100 0.322 0.000 1.537 191 Y CB 0.446 39.122 38.460 0.361 0.000 1.265 191 Y HN 0.375 nan 8.280 nan 0.000 0.572 192 W N 7.475 129.116 121.300 0.567 0.000 2.266 192 W HA 0.361 5.021 4.660 0.000 0.000 0.317 192 W C -1.182 175.473 176.519 0.227 0.000 1.310 192 W CA -0.631 56.850 57.345 0.227 0.000 1.207 192 W CB 0.213 29.805 29.460 0.219 0.000 1.199 192 W HN 0.430 nan 8.180 nan 0.000 0.544 193 Y N 2.060 122.104 120.300 -0.427 0.000 2.655 193 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 193 Y C 0.041 175.507 175.900 -0.724 0.000 1.154 193 Y CA -2.113 55.725 58.100 -0.435 0.000 1.055 193 Y CB 1.078 39.470 38.460 -0.114 0.000 1.295 193 Y HN 0.507 nan 8.280 nan 0.000 0.465 194 E N -0.347 119.779 120.200 -0.123 0.000 2.413 194 E HA 0.172 4.522 4.350 0.000 0.000 0.203 194 E C 0.247 176.818 176.600 -0.048 0.000 0.957 194 E CA 0.670 56.981 56.400 -0.149 0.000 0.950 194 E CB 0.659 30.272 29.700 -0.145 0.000 0.957 194 E HN 0.856 nan 8.360 nan 0.000 0.497 195 Q N -1.189 118.530 119.800 -0.135 0.000 2.273 195 Q HA 0.091 4.431 4.340 0.000 0.000 0.167 195 Q C -0.743 174.964 176.000 -0.489 0.000 0.686 195 Q CA -0.007 55.633 55.803 -0.271 0.000 0.898 195 Q CB 1.168 29.817 28.738 -0.148 0.000 1.202 195 Q HN -0.108 nan 8.270 nan 0.000 0.365 196 D N 0.277 120.475 120.400 -0.336 0.000 2.620 196 D HA 0.192 4.832 4.640 0.000 0.000 0.252 196 D C 0.486 176.705 176.300 -0.134 0.000 1.207 196 D CA 0.233 54.062 54.000 -0.285 0.000 0.884 196 D CB 1.772 42.484 40.800 -0.147 0.000 1.262 196 D HN 0.218 nan 8.370 nan 0.000 0.552 197 S N 3.216 118.874 115.700 -0.070 0.000 2.363 197 S HA -0.216 4.254 4.470 0.000 0.000 0.218 197 S C 2.168 176.831 174.600 0.104 0.000 1.035 197 S CA 1.225 59.545 58.200 0.201 0.000 1.043 197 S CB -0.641 62.748 63.200 0.315 0.000 0.986 197 S HN 0.540 nan 8.310 nan 0.000 0.423 198 A N 2.838 125.680 122.820 0.038 0.000 1.893 198 A HA -0.309 4.012 4.320 0.000 0.000 0.222 198 A C 2.262 179.876 177.584 0.050 0.000 1.309 198 A CA 2.508 54.567 52.037 0.037 0.000 0.681 198 A CB -1.145 17.879 19.000 0.040 0.000 0.842 198 A HN 0.667 nan 8.150 nan 0.000 0.468 199 K N -0.886 119.527 120.400 0.022 0.000 2.032 199 K HA -0.194 4.126 4.320 0.000 0.000 0.209 199 K C 2.039 178.651 176.600 0.020 0.000 1.048 199 K CA 1.875 58.170 56.287 0.014 0.000 0.927 199 K CB -0.235 32.257 32.500 -0.014 0.000 0.712 199 K HN 0.700 nan 8.250 nan 0.000 0.441 200 E N -0.804 119.403 120.200 0.011 0.000 2.216 200 E HA -0.099 4.251 4.350 0.000 0.000 0.192 200 E C -0.058 176.524 176.600 -0.031 0.000 0.988 200 E CA 0.440 56.820 56.400 -0.035 0.000 0.834 200 E CB 0.117 29.770 29.700 -0.079 0.000 0.772 200 E HN 0.274 nan 8.360 nan 0.000 0.479 201 W N 2.386 123.684 121.300 -0.004 0.000 2.316 201 W HA 0.243 4.903 4.660 0.000 0.000 0.339 201 W C -2.061 174.413 176.519 -0.074 0.000 1.002 201 W CA -2.642 54.682 57.345 -0.035 0.000 1.465 201 W CB 0.715 30.075 29.460 -0.166 0.000 1.300 201 W HN -0.113 nan 8.180 nan 0.000 0.378 202 P HA -0.204 nan 4.420 nan 0.000 0.263 202 P C -0.168 177.158 177.300 0.043 0.000 1.162 202 P CA 0.638 63.822 63.100 0.141 0.000 0.758 202 P CB 0.566 32.354 31.700 0.146 0.000 0.773 203 Q N 1.717 121.497 119.800 -0.034 0.000 2.382 203 Q HA 0.358 4.698 4.340 0.000 0.000 0.229 203 Q C -0.169 175.716 176.000 -0.192 0.000 1.006 203 Q CA -0.491 55.207 55.803 -0.175 0.000 0.916 203 Q CB 0.583 29.239 28.738 -0.136 0.000 1.235 203 Q HN 0.597 nan 8.270 nan 0.000 0.512 204 S N 0.877 116.384 115.700 -0.323 0.000 2.509 204 S HA 0.236 4.706 4.470 0.000 0.000 0.297 204 S C 0.409 174.849 174.600 -0.267 0.000 1.118 204 S CA -0.852 57.186 58.200 -0.271 0.000 1.074 204 S CB 1.666 64.672 63.200 -0.323 0.000 1.038 204 S HN 0.836 nan 8.310 nan 0.000 0.498 205 K N 1.461 121.751 120.400 -0.183 0.000 2.442 205 K HA -0.092 4.228 4.320 0.000 0.000 0.199 205 K C 0.578 177.065 176.600 -0.189 0.000 1.044 205 K CA 1.076 57.286 56.287 -0.129 0.000 0.941 205 K CB -0.264 32.187 32.500 -0.082 0.000 0.759 205 K HN 0.595 nan 8.250 nan 0.000 0.472 206 N N 0.185 118.663 118.700 -0.370 0.000 2.370 206 N HA -0.016 4.724 4.740 0.000 0.000 0.198 206 N C 0.856 176.023 175.510 -0.572 0.000 1.156 206 N CA 0.191 52.862 53.050 -0.631 0.000 0.839 206 N CB 0.020 37.897 38.487 -1.017 0.000 0.989 206 N HN 0.263 nan 8.380 nan 0.000 0.468 207 C N 0.768 119.815 119.300 -0.421 0.000 2.500 207 C HA 0.001 4.461 4.460 0.000 0.000 0.279 207 C C 2.341 177.388 174.990 0.096 0.000 1.288 207 C CA 0.167 58.899 59.018 -0.476 0.000 1.710 207 C CB -0.463 26.798 27.740 -0.797 0.000 2.052 207 C HN 0.501 nan 8.230 nan 0.000 0.488 208 E N 0.383 120.684 120.200 0.168 0.000 2.054 208 E HA -0.312 4.038 4.350 0.000 0.000 0.225 208 E C 1.642 178.387 176.600 0.242 0.000 1.048 208 E CA 2.225 58.758 56.400 0.221 0.000 0.899 208 E CB -0.625 29.169 29.700 0.156 0.000 0.801 208 E HN 0.706 nan 8.360 nan 0.000 0.495 209 Y N 0.845 121.198 120.300 0.090 0.000 2.554 209 Y HA -0.138 4.412 4.550 0.000 0.000 0.273 209 Y C 0.841 176.848 175.900 0.179 0.000 1.184 209 Y CA 0.977 59.167 58.100 0.150 0.000 1.457 209 Y CB -0.409 38.200 38.460 0.249 0.000 0.961 209 Y HN 0.116 nan 8.280 nan 0.000 0.596 210 E N 0.085 120.486 120.200 0.335 0.000 2.272 210 E HA 0.145 4.495 4.350 0.000 0.000 0.269 210 E C -1.146 175.629 176.600 0.292 0.000 0.877 210 E CA -0.806 55.771 56.400 0.295 0.000 0.755 210 E CB 1.064 30.963 29.700 0.332 0.000 1.192 210 E HN -0.023 nan 8.360 nan 0.000 0.422 211 D N 4.805 125.297 120.400 0.152 0.000 2.458 211 D HA 0.067 4.707 4.640 0.000 0.000 0.243 211 D C -2.033 174.218 176.300 -0.083 0.000 1.146 211 D CA -0.768 53.254 54.000 0.037 0.000 0.877 211 D CB 0.865 41.658 40.800 -0.012 0.000 1.176 211 D HN 0.261 nan 8.370 nan 0.000 0.461 212 P HA -0.040 nan 4.420 nan 0.000 0.278 212 P C -1.550 175.427 177.300 -0.537 0.000 1.268 212 P CA -0.474 62.037 63.100 -0.981 0.000 0.813 212 P CB -0.042 31.104 31.700 -0.922 0.000 1.180 213 P HA -0.184 nan 4.420 nan 0.000 0.208 213 P C -0.351 176.845 177.300 -0.173 0.000 1.203 213 P CA 1.410 64.368 63.100 -0.238 0.000 0.920 213 P CB -0.065 31.526 31.700 -0.182 0.000 0.769 214 N N -0.412 118.184 118.700 -0.173 0.000 3.246 214 N HA -0.081 4.659 4.740 0.000 0.000 0.254 214 N C 0.550 176.014 175.510 -0.076 0.000 1.080 214 N CA 0.656 53.634 53.050 -0.120 0.000 0.670 214 N CB -1.263 37.161 38.487 -0.106 0.000 1.082 214 N HN 0.262 nan 8.380 nan 0.000 0.581 215 E N 0.109 120.268 120.200 -0.068 0.000 2.840 215 E HA -0.379 3.971 4.350 0.000 0.000 0.222 215 E C 1.802 178.393 176.600 -0.016 0.000 0.868 215 E CA 2.523 58.903 56.400 -0.033 0.000 1.266 215 E CB -1.094 28.586 29.700 -0.033 0.000 1.318 215 E HN 0.635 nan 8.360 nan 0.000 0.486 216 G N 2.209 110.999 108.800 -0.016 0.000 2.843 216 G HA2 -0.378 3.582 3.960 0.000 0.000 0.232 216 G HA3 -0.378 3.582 3.960 0.000 0.000 0.232 216 G C 0.210 175.111 174.900 0.001 0.000 1.186 216 G CA 1.334 46.431 45.100 -0.007 0.000 0.766 216 G HN 0.465 nan 8.290 nan 0.000 0.647 217 D N 2.112 122.503 120.400 -0.015 0.000 3.360 217 D HA -0.019 4.621 4.640 0.000 0.000 0.192 217 D C -1.736 174.569 176.300 0.008 0.000 1.037 217 D CA 0.350 54.339 54.000 -0.019 0.000 0.720 217 D CB 0.260 41.034 40.800 -0.043 0.000 1.140 217 D HN 0.141 nan 8.370 nan 0.000 0.529 218 P HA 0.091 nan 4.420 nan 0.000 0.274 218 P C -0.127 177.211 177.300 0.063 0.000 1.256 218 P CA -0.578 62.555 63.100 0.055 0.000 0.795 218 P CB 0.401 32.124 31.700 0.038 0.000 1.038 219 F N 1.448 121.404 119.950 0.011 0.000 2.506 219 F HA 0.067 4.594 4.527 0.000 0.000 0.371 219 F C 0.621 176.380 175.800 -0.068 0.000 1.078 219 F CA -0.205 57.804 58.000 0.016 0.000 1.195 219 F CB -0.117 38.933 39.000 0.084 0.000 1.099 219 F HN 0.146 nan 8.300 nan 0.000 0.548 220 D N 6.319 126.247 120.400 -0.787 0.000 2.344 220 D HA -0.040 4.601 4.640 0.000 0.000 0.253 220 D C 0.370 176.138 176.300 -0.886 0.000 1.255 220 D CA 0.071 53.630 54.000 -0.734 0.000 0.894 220 D CB 0.351 40.850 40.800 -0.502 0.000 1.067 220 D HN 0.609 nan 8.370 nan 0.000 0.492 221 Y N 2.858 123.009 120.300 -0.249 0.000 2.343 221 Y HA 0.227 4.777 4.550 0.000 0.000 0.294 221 Y C 1.863 177.770 175.900 0.012 0.000 1.122 221 Y CA 0.232 58.336 58.100 0.007 0.000 1.173 221 Y CB -0.502 38.107 38.460 0.248 0.000 1.077 221 Y HN 0.131 nan 8.280 nan 0.000 0.542 222 K N 1.490 122.027 120.400 0.230 0.000 2.585 222 K HA 0.123 4.443 4.320 0.000 0.000 0.194 222 K C 0.729 177.363 176.600 0.056 0.000 1.037 222 K CA 0.444 56.845 56.287 0.189 0.000 0.964 222 K CB -0.334 32.251 32.500 0.142 0.000 0.787 222 K HN 0.375 nan 8.250 nan 0.000 0.488 223 A N 1.755 124.558 122.820 -0.029 0.000 2.511 223 A HA -0.006 4.314 4.320 0.000 0.000 0.242 223 A C 0.382 177.981 177.584 0.025 0.000 1.069 223 A CA 0.178 52.187 52.037 -0.047 0.000 0.763 223 A CB 0.314 19.231 19.000 -0.137 0.000 1.001 223 A HN 0.205 nan 8.150 nan 0.000 0.498 224 Q N 0.544 120.358 119.800 0.023 0.000 3.079 224 Q HA 0.712 5.052 4.340 0.000 0.000 0.199 224 Q C -0.412 175.604 176.000 0.026 0.000 1.156 224 Q CA -0.323 55.516 55.803 0.059 0.000 0.442 224 Q CB 1.052 29.826 28.738 0.061 0.000 5.300 224 Q HN 0.999 nan 8.270 nan 0.000 0.308 225 A N 1.555 124.388 122.820 0.021 0.000 2.679 225 A HA 0.379 4.699 4.320 0.000 0.000 0.288 225 A C -1.569 175.933 177.584 -0.138 0.000 1.160 225 A CA -0.624 51.365 52.037 -0.080 0.000 0.763 225 A CB 0.576 19.518 19.000 -0.098 0.000 1.270 225 A HN 0.405 nan 8.150 nan 0.000 0.417 226 D N 1.050 121.319 120.400 -0.217 0.000 2.272 226 D HA 0.705 5.345 4.640 0.000 0.000 0.247 226 D C -0.394 175.603 176.300 -0.506 0.000 0.990 226 D CA 0.604 54.489 54.000 -0.192 0.000 0.931 226 D CB 1.658 42.410 40.800 -0.080 0.000 1.195 226 D HN 0.551 nan 8.370 nan 0.000 0.477 227 T N 0.625 114.926 114.554 -0.422 0.000 1.058 227 T HA -0.142 4.208 4.350 0.000 0.000 0.720 227 T C -1.134 172.967 174.700 -0.998 0.000 0.979 227 T CA 0.062 61.841 62.100 -0.536 0.000 3.809 227 T CB -1.296 67.321 68.868 -0.420 0.000 2.164 227 T HN 0.255 nan 8.240 nan 0.000 0.397 228 F N 2.942 122.656 119.950 -0.393 0.000 2.562 228 F HA 0.506 5.033 4.527 0.000 0.000 0.319 228 F C -0.165 175.375 175.800 -0.434 0.000 1.154 228 F CA -1.255 56.513 58.000 -0.387 0.000 0.931 228 F CB 1.238 40.018 39.000 -0.367 0.000 1.198 228 F HN 0.455 nan 8.300 nan 0.000 0.444 229 Y N 3.826 124.070 120.300 -0.093 0.000 2.650 229 Y HA 0.455 5.005 4.550 0.000 0.000 0.343 229 Y C 0.472 176.243 175.900 -0.215 0.000 1.078 229 Y CA -0.664 57.339 58.100 -0.161 0.000 1.356 229 Y CB -0.069 38.265 38.460 -0.210 0.000 1.204 229 Y HN 0.519 nan 8.280 nan 0.000 0.508 230 M N 1.562 121.026 119.600 -0.226 0.000 2.474 230 M HA 0.356 4.836 4.480 0.000 0.000 0.238 230 M C -0.166 175.865 176.300 -0.447 0.000 1.111 230 M CA -0.674 54.425 55.300 -0.335 0.000 1.025 230 M CB 1.018 33.330 32.600 -0.479 0.000 1.348 230 M HN 0.570 nan 8.290 nan 0.000 0.579 231 N N -0.326 118.133 118.700 -0.402 0.000 3.987 231 N HA 0.130 4.870 4.740 0.000 0.000 0.170 231 N C -2.184 173.250 175.510 -0.125 0.000 1.436 231 N CA -0.193 52.697 53.050 -0.267 0.000 0.843 231 N CB 0.453 38.860 38.487 -0.132 0.000 1.734 231 N HN 0.313 nan 8.380 nan 0.000 0.746 232 V N 2.406 122.267 119.914 -0.090 0.000 2.403 232 V HA 0.148 4.269 4.120 0.000 0.000 0.265 232 V C 1.300 177.418 176.094 0.039 0.000 1.034 232 V CA 0.017 62.334 62.300 0.029 0.000 1.036 232 V CB 0.213 32.115 31.823 0.132 0.000 1.032 232 V HN 0.616 nan 8.190 nan 0.000 0.478 233 E N 2.613 122.829 120.200 0.027 0.000 4.068 233 E HA 0.468 4.818 4.350 0.000 0.000 0.355 233 E C 0.226 176.848 176.600 0.037 0.000 1.511 233 E CA 0.022 56.439 56.400 0.027 0.000 1.957 233 E CB 0.895 30.606 29.700 0.020 0.000 1.345 233 E HN 0.695 nan 8.360 nan 0.000 0.796 234 S N -1.961 113.757 115.700 0.031 0.000 2.597 234 S HA 0.171 4.641 4.470 0.000 0.000 0.274 234 S C -0.104 174.510 174.600 0.024 0.000 1.132 234 S CA -0.586 57.633 58.200 0.032 0.000 0.835 234 S CB 1.089 64.312 63.200 0.037 0.000 1.092 234 S HN 0.186 nan 8.310 nan 0.000 0.457 235 V N 1.885 121.812 119.914 0.023 0.000 2.795 235 V HA 0.453 4.573 4.120 0.000 0.000 0.243 235 V C 2.023 178.127 176.094 0.016 0.000 1.069 235 V CA 1.147 63.456 62.300 0.015 0.000 1.089 235 V CB -0.211 31.618 31.823 0.010 0.000 0.756 235 V HN 1.574 nan 8.190 nan 0.000 0.471 236 G N 0.157 108.971 108.800 0.022 0.000 2.797 236 G HA2 -0.268 3.692 3.960 0.000 0.000 0.195 236 G HA3 -0.268 3.692 3.960 0.000 0.000 0.195 236 G C 1.212 176.128 174.900 0.026 0.000 1.026 236 G CA 0.838 45.952 45.100 0.022 0.000 0.759 236 G HN 0.557 nan 8.290 nan 0.000 0.475 237 S N -0.060 115.657 115.700 0.028 0.000 2.413 237 S HA 0.067 4.537 4.470 0.000 0.000 0.237 237 S C 0.972 175.593 174.600 0.034 0.000 1.044 237 S CA 1.465 59.686 58.200 0.034 0.000 1.024 237 S CB 0.029 63.253 63.200 0.040 0.000 0.829 237 S HN 0.740 nan 8.310 nan 0.000 0.475 238 I N 1.444 122.034 120.570 0.033 0.000 2.619 238 I HA 0.384 4.554 4.170 0.000 0.000 0.292 238 I C -2.952 173.184 176.117 0.031 0.000 1.100 238 I CA -2.832 58.487 61.300 0.031 0.000 1.043 238 I CB 2.553 40.572 38.000 0.033 0.000 1.239 238 I HN -0.130 nan 8.210 nan 0.000 0.420 239 P HA -0.031 nan 4.420 nan 0.000 0.262 239 P C 1.117 178.440 177.300 0.038 0.000 1.182 239 P CA -0.113 63.005 63.100 0.030 0.000 0.761 239 P CB 0.477 32.192 31.700 0.025 0.000 0.795 240 V N 1.950 121.890 119.914 0.044 0.000 2.495 240 V HA -0.333 3.787 4.120 0.000 0.000 0.260 240 V C 1.788 177.924 176.094 0.070 0.000 1.097 240 V CA 2.375 64.711 62.300 0.059 0.000 1.105 240 V CB -1.453 30.408 31.823 0.064 0.000 0.678 240 V HN 0.585 nan 8.190 nan 0.000 0.469 241 D N 0.069 120.501 120.400 0.054 0.000 2.091 241 D HA -0.190 4.450 4.640 0.000 0.000 0.199 241 D C 2.019 178.341 176.300 0.037 0.000 0.980 241 D CA 1.313 55.340 54.000 0.046 0.000 0.831 241 D CB -0.661 40.155 40.800 0.028 0.000 0.987 241 D HN 0.410 nan 8.370 nan 0.000 0.460 242 Q N 0.396 120.214 119.800 0.031 0.000 2.226 242 Q HA -0.018 4.322 4.340 0.000 0.000 0.204 242 Q C 2.517 178.538 176.000 0.035 0.000 0.975 242 Q CA 0.486 56.304 55.803 0.025 0.000 0.866 242 Q CB -0.447 28.304 28.738 0.021 0.000 0.915 242 Q HN 0.296 nan 8.270 nan 0.000 0.440 243 V N 0.511 120.453 119.914 0.047 0.000 3.026 243 V HA -0.147 3.973 4.120 0.000 0.000 0.265 243 V C 1.975 178.111 176.094 0.070 0.000 1.121 243 V CA 1.110 63.444 62.300 0.056 0.000 1.142 243 V CB -0.260 31.600 31.823 0.062 0.000 0.730 243 V HN 0.096 nan 8.190 nan 0.000 0.503 244 V N -1.901 118.055 119.914 0.070 0.000 3.359 244 V HA 0.068 4.188 4.120 0.000 0.000 0.245 244 V C 2.001 178.112 176.094 0.029 0.000 1.247 244 V CA 0.766 63.113 62.300 0.079 0.000 1.145 244 V CB 0.980 32.870 31.823 0.113 0.000 0.906 244 V HN 0.336 nan 8.190 nan 0.000 0.464 245 V N 0.568 120.489 119.914 0.013 0.000 2.302 245 V HA -0.112 4.008 4.120 0.000 0.000 0.243 245 V C 2.483 178.580 176.094 0.005 0.000 1.036 245 V CA 1.725 64.022 62.300 -0.004 0.000 1.020 245 V CB -0.826 30.993 31.823 -0.006 0.000 0.657 245 V HN 0.400 nan 8.190 nan 0.000 0.453 246 R N 0.744 121.252 120.500 0.014 0.000 2.159 246 R HA -0.088 4.252 4.340 0.000 0.000 0.237 246 R C 2.375 178.686 176.300 0.018 0.000 1.131 246 R CA 1.283 57.392 56.100 0.015 0.000 0.982 246 R CB -0.772 29.539 30.300 0.019 0.000 0.868 246 R HN 0.615 nan 8.270 nan 0.000 0.453 247 G N 1.983 110.798 108.800 0.025 0.000 2.524 247 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 247 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 247 G C 1.411 176.321 174.900 0.016 0.000 1.239 247 G CA 0.748 45.865 45.100 0.028 0.000 0.798 247 G HN 0.180 nan 8.290 nan 0.000 0.557 248 I N 1.097 121.673 120.570 0.010 0.000 2.399 248 I HA -0.168 4.002 4.170 0.000 0.000 0.254 248 I C 2.288 178.403 176.117 -0.002 0.000 1.146 248 I CA 1.437 62.736 61.300 -0.002 0.000 1.412 248 I CB -0.300 37.691 38.000 -0.016 0.000 1.076 248 I HN 0.168 nan 8.210 nan 0.000 0.432 249 D N 0.914 121.314 120.400 0.001 0.000 2.084 249 D HA -0.143 4.498 4.640 0.000 0.000 0.199 249 D C 2.152 178.455 176.300 0.005 0.000 0.981 249 D CA 2.015 56.016 54.000 0.002 0.000 0.841 249 D CB -0.104 40.699 40.800 0.004 0.000 0.997 249 D HN 0.148 nan 8.370 nan 0.000 0.454 250 T N 1.042 115.602 114.554 0.009 0.000 2.635 250 T HA -0.200 4.150 4.350 0.000 0.000 0.267 250 T C 1.813 176.516 174.700 0.005 0.000 1.040 250 T CA 1.378 63.484 62.100 0.011 0.000 1.156 250 T CB -0.586 68.292 68.868 0.016 0.000 0.863 250 T HN 0.115 nan 8.240 nan 0.000 0.430 251 L N 1.314 122.538 121.223 0.003 0.000 2.129 251 L HA -0.130 4.210 4.340 0.000 0.000 0.212 251 L C 2.389 179.256 176.870 -0.005 0.000 1.087 251 L CA 1.778 56.617 54.840 -0.003 0.000 0.757 251 L CB -1.169 40.887 42.059 -0.005 0.000 0.896 251 L HN 0.330 nan 8.230 nan 0.000 0.434 252 Q N -0.588 119.210 119.800 -0.003 0.000 1.990 252 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 252 Q C 2.262 178.260 176.000 -0.004 0.000 0.980 252 Q CA 1.796 57.596 55.803 -0.004 0.000 0.832 252 Q CB -0.071 28.665 28.738 -0.004 0.000 0.897 252 Q HN 0.497 nan 8.270 nan 0.000 0.427 253 K N 0.382 120.782 120.400 -0.001 0.000 2.077 253 K HA -0.240 4.080 4.320 0.000 0.000 0.213 253 K C 2.154 178.751 176.600 -0.005 0.000 1.051 253 K CA 2.027 58.313 56.287 -0.001 0.000 0.929 253 K CB -0.113 32.390 32.500 0.004 0.000 0.715 253 K HN 0.173 nan 8.250 nan 0.000 0.451 254 K N 0.454 120.851 120.400 -0.005 0.000 1.991 254 K HA -0.143 4.177 4.320 0.000 0.000 0.212 254 K C 2.054 178.648 176.600 -0.010 0.000 1.049 254 K CA 1.678 57.959 56.287 -0.009 0.000 0.932 254 K CB -0.359 32.135 32.500 -0.010 0.000 0.717 254 K HN -0.042 nan 8.250 nan 0.000 0.441 255 V N 1.453 121.361 119.914 -0.009 0.000 2.660 255 V HA -0.276 3.844 4.120 0.000 0.000 0.257 255 V C 2.267 178.356 176.094 -0.008 0.000 1.088 255 V CA 1.949 64.244 62.300 -0.009 0.000 1.106 255 V CB -0.854 30.964 31.823 -0.008 0.000 0.686 255 V HN 0.382 nan 8.190 nan 0.000 0.481 256 A N 0.869 123.684 122.820 -0.007 0.000 1.874 256 A HA -0.132 4.188 4.320 0.000 0.000 0.214 256 A C 2.531 180.110 177.584 -0.008 0.000 1.189 256 A CA 1.661 53.694 52.037 -0.006 0.000 0.615 256 A CB -0.770 18.227 19.000 -0.005 0.000 0.830 256 A HN 0.657 nan 8.150 nan 0.000 0.443 257 S N 0.162 115.856 115.700 -0.009 0.000 2.420 257 S HA -0.189 4.282 4.470 0.000 0.000 0.237 257 S C 1.633 176.225 174.600 -0.012 0.000 1.023 257 S CA 1.668 59.861 58.200 -0.012 0.000 0.991 257 S CB -0.651 62.539 63.200 -0.016 0.000 0.792 257 S HN 0.276 nan 8.310 nan 0.000 0.488 258 I N 1.113 121.676 120.570 -0.011 0.000 2.252 258 I HA 0.005 4.175 4.170 0.000 0.000 0.245 258 I C 2.267 178.379 176.117 -0.009 0.000 1.102 258 I CA 0.652 61.946 61.300 -0.011 0.000 1.385 258 I CB -0.784 37.210 38.000 -0.010 0.000 1.064 258 I HN 0.242 nan 8.210 nan 0.000 0.414 259 L N -0.596 120.622 121.223 -0.008 0.000 2.131 259 L HA -0.154 4.186 4.340 0.000 0.000 0.210 259 L C 2.212 179.079 176.870 -0.006 0.000 1.092 259 L CA 1.515 56.352 54.840 -0.006 0.000 0.759 259 L CB -0.693 41.363 42.059 -0.005 0.000 0.903 259 L HN 0.202 nan 8.230 nan 0.000 0.435 260 L N -1.151 120.068 121.223 -0.007 0.000 2.095 260 L HA 0.021 4.361 4.340 0.000 0.000 0.204 260 L C 2.486 179.351 176.870 -0.007 0.000 1.080 260 L CA 1.699 56.535 54.840 -0.007 0.000 0.759 260 L CB -0.746 41.309 42.059 -0.007 0.000 0.914 260 L HN 0.177 nan 8.230 nan 0.000 0.439 261 A N -0.304 122.510 122.820 -0.009 0.000 1.883 261 A HA -0.220 4.100 4.320 0.000 0.000 0.217 261 A C 2.242 179.821 177.584 -0.008 0.000 1.186 261 A CA 2.081 54.111 52.037 -0.010 0.000 0.624 261 A CB -1.090 17.903 19.000 -0.012 0.000 0.822 261 A HN 0.463 nan 8.150 nan 0.000 0.444 262 L N -0.555 120.664 121.223 -0.007 0.000 2.263 262 L HA -0.189 4.152 4.340 0.000 0.000 0.216 262 L C 2.543 179.410 176.870 -0.005 0.000 1.111 262 L CA 1.605 56.441 54.840 -0.006 0.000 0.773 262 L CB -0.519 41.537 42.059 -0.005 0.000 0.906 262 L HN 0.411 nan 8.230 nan 0.000 0.439 263 T N -1.668 112.883 114.554 -0.005 0.000 2.939 263 T HA -0.113 4.237 4.350 0.000 0.000 0.254 263 T C 1.511 176.209 174.700 -0.004 0.000 1.041 263 T CA 0.684 62.781 62.100 -0.004 0.000 1.142 263 T CB -0.006 68.859 68.868 -0.004 0.000 0.874 263 T HN 0.373 nan 8.240 nan 0.000 0.452 264 Q N 0.286 120.083 119.800 -0.005 0.000 2.452 264 Q HA 0.272 4.612 4.340 0.000 0.000 0.214 264 Q C 1.409 177.406 176.000 -0.005 0.000 0.966 264 Q CA 0.381 56.181 55.803 -0.005 0.000 0.964 264 Q CB -0.112 28.623 28.738 -0.006 0.000 0.992 264 Q HN 0.427 nan 8.270 nan 0.000 0.517 265 M N -1.171 118.426 119.600 -0.005 0.000 2.241 265 M HA 0.090 4.570 4.480 0.000 0.000 0.374 265 M C 0.052 176.349 176.300 -0.004 0.000 0.922 265 M CA 0.181 55.478 55.300 -0.005 0.000 1.031 265 M CB 0.985 33.581 32.600 -0.006 0.000 1.864 265 M HN -0.037 nan 8.290 nan 0.000 0.636 266 D N 0.265 120.663 120.400 -0.004 0.000 2.301 266 D HA -0.005 4.635 4.640 0.000 0.000 0.206 266 D C 1.470 177.768 176.300 -0.003 0.000 0.979 266 D CA 0.745 54.743 54.000 -0.003 0.000 0.874 266 D CB 0.401 41.199 40.800 -0.003 0.000 0.968 266 D HN 0.375 nan 8.370 nan 0.000 0.510 267 Q N 0.723 120.521 119.800 -0.003 0.000 2.291 267 Q HA -0.029 4.311 4.340 0.000 0.000 0.206 267 Q C 0.180 176.178 176.000 -0.002 0.000 0.976 267 Q CA 0.930 56.732 55.803 -0.002 0.000 0.875 267 Q CB 0.271 29.007 28.738 -0.002 0.000 0.927 267 Q HN 0.457 nan 8.270 nan 0.000 0.450 268 D N 0.000 120.398 120.400 -0.003 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683