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 1xff_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGIVGAIAQR DVAEILLEGL RRLEYRGYDS AGLAVVDAEG HMTRLRRLGK DATA SEQUENCE VQMLAQAAEE HPLHGGTGIA HTRWATHGEP SEVNAHPHVS EHIVVVHNGI DATA SEQUENCE IENHEPLREE LKARGYTFVS ETDTEVIAHL VNWELKQGGT LREAVLRAIP DATA SEQUENCE QLRGAYGTVI MDSRHPDTLL AARSGSPLVI GLGMGENFIA SDQLALLPVT DATA SEQUENCE RRFIFLEEGD IAEITRRSVN IFDKTGAEVK RQDIESNLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.877 174.990 -0.188 0.000 1.270 1 C CA 0.000 58.931 59.018 -0.145 0.000 1.963 1 C CB 0.000 27.753 27.740 0.022 0.000 2.134 2 G N 1.514 110.124 108.800 -0.318 0.000 2.461 2 G HA2 0.737 4.697 3.960 -0.000 0.000 0.323 2 G HA3 0.737 4.697 3.960 -0.000 0.000 0.323 2 G C -1.298 173.507 174.900 -0.158 0.000 1.229 2 G CA -0.268 44.708 45.100 -0.207 0.000 0.941 2 G HN 0.492 nan 8.290 nan 0.000 0.477 3 I N 1.407 121.967 120.570 -0.018 0.000 2.509 3 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 3 I C -0.614 175.537 176.117 0.056 0.000 1.020 3 I CA -0.983 60.363 61.300 0.077 0.000 1.088 3 I CB 2.508 40.590 38.000 0.138 0.000 1.267 3 I HN 0.122 nan 8.210 nan 0.000 0.430 4 V N 3.797 123.756 119.914 0.074 0.000 2.841 4 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 4 V C -0.036 176.123 176.094 0.107 0.000 1.090 4 V CA -0.514 61.835 62.300 0.081 0.000 0.930 4 V CB 1.971 33.829 31.823 0.058 0.000 1.014 4 V HN 0.917 nan 8.190 nan 0.000 0.425 5 G N 1.324 110.205 108.800 0.135 0.000 2.690 5 G HA2 0.940 4.900 3.960 -0.000 0.000 0.291 5 G HA3 0.940 4.900 3.960 -0.000 0.000 0.291 5 G C -1.386 173.620 174.900 0.178 0.000 1.403 5 G CA -0.196 44.982 45.100 0.130 0.000 0.864 5 G HN 1.316 nan 8.290 nan 0.000 0.480 6 A N -0.084 122.808 122.820 0.119 0.000 2.574 6 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 6 A C -1.630 175.918 177.584 -0.060 0.000 1.062 6 A CA -0.504 51.573 52.037 0.066 0.000 0.686 6 A CB 1.628 20.781 19.000 0.254 0.000 1.285 6 A HN 1.481 nan 8.150 nan 0.000 0.403 7 I N 1.271 121.707 120.570 -0.222 0.000 2.497 7 I HA 0.729 4.899 4.170 -0.000 0.000 0.284 7 I C -0.348 175.642 176.117 -0.213 0.000 1.060 7 I CA -0.113 61.096 61.300 -0.152 0.000 1.071 7 I CB 1.269 39.206 38.000 -0.104 0.000 1.216 7 I HN 1.162 nan 8.210 nan 0.000 0.442 8 A N 5.313 128.063 122.820 -0.116 0.000 2.583 8 A HA 0.398 4.718 4.320 -0.000 0.000 0.289 8 A C -0.079 177.486 177.584 -0.032 0.000 1.151 8 A CA -0.531 51.447 52.037 -0.098 0.000 0.695 8 A CB 1.908 20.878 19.000 -0.050 0.000 1.290 8 A HN 0.719 nan 8.150 nan 0.000 0.419 9 Q N -0.168 119.624 119.800 -0.014 0.000 2.163 9 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 9 Q C 0.907 176.923 176.000 0.027 0.000 0.954 9 Q CA 0.823 56.629 55.803 0.005 0.000 0.851 9 Q CB -0.059 28.681 28.738 0.003 0.000 0.928 9 Q HN 0.723 nan 8.270 nan 0.000 0.459 10 R N 0.993 121.517 120.500 0.040 0.000 2.637 10 R HA 0.185 4.525 4.340 -0.000 0.000 0.269 10 R C -0.632 175.714 176.300 0.076 0.000 1.089 10 R CA -0.566 55.570 56.100 0.059 0.000 1.177 10 R CB 0.190 30.531 30.300 0.069 0.000 1.091 10 R HN -0.111 nan 8.270 nan 0.000 0.540 11 D N 1.092 121.548 120.400 0.093 0.000 2.458 11 D HA 0.002 4.642 4.640 -0.000 0.000 0.243 11 D C 0.985 177.344 176.300 0.097 0.000 1.146 11 D CA 0.036 54.102 54.000 0.110 0.000 0.877 11 D CB 1.462 42.350 40.800 0.146 0.000 1.176 11 D HN 0.519 nan 8.370 nan 0.000 0.461 12 V N 0.201 120.171 119.914 0.093 0.000 3.578 12 V HA 0.245 4.365 4.120 -0.000 0.000 0.290 12 V C 1.787 177.930 176.094 0.083 0.000 1.376 12 V CA 0.570 62.935 62.300 0.109 0.000 1.083 12 V CB 0.061 31.961 31.823 0.128 0.000 0.911 12 V HN 0.470 nan 8.190 nan 0.000 0.433 13 A N 2.451 125.303 122.820 0.054 0.000 1.917 13 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 13 A C 2.227 179.827 177.584 0.026 0.000 1.182 13 A CA 2.320 54.375 52.037 0.031 0.000 0.633 13 A CB -0.550 18.449 19.000 -0.002 0.000 0.819 13 A HN 0.854 nan 8.150 nan 0.000 0.448 14 E N -0.234 119.981 120.200 0.025 0.000 2.150 14 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 14 E C 1.885 178.494 176.600 0.016 0.000 0.985 14 E CA 1.242 57.651 56.400 0.015 0.000 0.814 14 E CB -0.443 29.266 29.700 0.015 0.000 0.752 14 E HN 0.634 nan 8.360 nan 0.000 0.466 15 I N 1.186 121.775 120.570 0.032 0.000 2.252 15 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 15 I C 2.535 178.664 176.117 0.019 0.000 1.102 15 I CA 0.959 62.270 61.300 0.017 0.000 1.385 15 I CB -0.185 37.850 38.000 0.058 0.000 1.064 15 I HN 0.153 nan 8.210 nan 0.000 0.414 16 L N 0.048 121.299 121.223 0.047 0.000 2.046 16 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 16 L C 2.499 179.376 176.870 0.013 0.000 1.077 16 L CA 1.321 56.187 54.840 0.043 0.000 0.747 16 L CB -0.522 41.570 42.059 0.055 0.000 0.896 16 L HN 0.268 nan 8.230 nan 0.000 0.432 17 L N -0.422 120.805 121.223 0.007 0.000 2.093 17 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 17 L C 2.614 179.474 176.870 -0.016 0.000 1.085 17 L CA 0.891 55.726 54.840 -0.008 0.000 0.755 17 L CB -0.323 41.733 42.059 -0.005 0.000 0.904 17 L HN 0.247 nan 8.230 nan 0.000 0.435 18 E N 0.528 120.721 120.200 -0.013 0.000 2.106 18 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 18 E C 2.111 178.698 176.600 -0.022 0.000 0.984 18 E CA 1.350 57.739 56.400 -0.018 0.000 0.806 18 E CB -0.336 29.351 29.700 -0.022 0.000 0.750 18 E HN 0.299 nan 8.360 nan 0.000 0.458 19 G N 0.888 109.675 108.800 -0.023 0.000 2.440 19 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 19 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 19 G C 1.596 176.478 174.900 -0.031 0.000 1.154 19 G CA 0.949 46.036 45.100 -0.020 0.000 0.767 19 G HN 0.314 nan 8.290 nan 0.000 0.552 20 L N -0.307 120.886 121.223 -0.050 0.000 2.083 20 L HA -0.030 4.309 4.340 -0.000 0.000 0.209 20 L C 3.151 179.952 176.870 -0.115 0.000 1.083 20 L CA 0.789 55.563 54.840 -0.109 0.000 0.752 20 L CB -0.328 41.655 42.059 -0.128 0.000 0.899 20 L HN 0.182 nan 8.230 nan 0.000 0.433 21 R N 0.055 120.519 120.500 -0.059 0.000 2.127 21 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 21 R C 2.134 178.442 176.300 0.013 0.000 1.134 21 R CA 1.150 57.235 56.100 -0.025 0.000 0.975 21 R CB -0.214 30.083 30.300 -0.005 0.000 0.865 21 R HN 0.368 nan 8.270 nan 0.000 0.447 22 R N 0.108 120.618 120.500 0.018 0.000 2.313 22 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 22 R C 1.194 177.602 176.300 0.179 0.000 0.958 22 R CA 0.455 56.597 56.100 0.071 0.000 1.047 22 R CB 0.262 30.580 30.300 0.031 0.000 0.955 22 R HN 0.177 nan 8.270 nan 0.000 0.481 23 L N -0.306 120.955 121.223 0.063 0.000 2.808 23 L HA 0.168 4.507 4.340 -0.000 0.000 0.246 23 L C 1.292 178.069 176.870 -0.155 0.000 1.153 23 L CA 0.052 54.881 54.840 -0.019 0.000 0.956 23 L CB 0.342 42.337 42.059 -0.107 0.000 1.270 23 L HN 0.118 nan 8.230 nan 0.000 0.528 24 E N 0.304 120.477 120.200 -0.045 0.000 2.051 24 E HA -0.199 4.151 4.350 -0.000 0.000 0.189 24 E C 1.900 178.560 176.600 0.099 0.000 0.979 24 E CA 1.349 57.746 56.400 -0.006 0.000 0.803 24 E CB -0.140 29.638 29.700 0.131 0.000 0.761 24 E HN 0.572 nan 8.360 nan 0.000 0.451 25 Y N 1.483 121.824 120.300 0.067 0.000 2.271 25 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 25 Y C 1.761 177.721 175.900 0.099 0.000 1.189 25 Y CA 1.282 59.425 58.100 0.071 0.000 1.229 25 Y CB -0.726 37.758 38.460 0.041 0.000 0.973 25 Y HN -0.142 nan 8.280 nan 0.000 0.537 26 R N 1.095 121.172 120.500 -0.705 0.000 2.189 26 R HA 0.249 4.589 4.340 -0.000 0.000 0.218 26 R C 0.738 177.062 176.300 0.040 0.000 1.074 26 R CA 0.727 56.543 56.100 -0.473 0.000 0.991 26 R CB -0.280 29.677 30.300 -0.572 0.000 0.883 26 R HN 0.587 nan 8.270 nan 0.000 0.457 27 G N 0.267 109.124 108.800 0.095 0.000 3.067 27 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 27 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 27 G C -1.191 173.779 174.900 0.117 0.000 1.119 27 G CA -0.550 44.581 45.100 0.052 0.000 0.790 27 G HN 0.261 nan 8.290 nan 0.000 0.605 28 Y N -0.748 119.373 120.300 -0.299 0.000 2.604 28 Y HA 0.652 5.203 4.550 0.000 0.000 0.331 28 Y C 0.248 175.992 175.900 -0.260 0.000 1.158 28 Y CA -0.946 57.004 58.100 -0.250 0.000 1.056 28 Y CB 0.552 38.926 38.460 -0.143 0.000 1.330 28 Y HN 0.541 nan 8.280 nan 0.000 0.457 29 D N 0.029 120.304 120.400 -0.208 0.000 2.392 29 D HA 0.370 5.010 4.640 -0.000 0.000 0.206 29 D C -0.234 176.028 176.300 -0.064 0.000 1.046 29 D CA 0.659 54.530 54.000 -0.216 0.000 0.865 29 D CB 0.571 41.279 40.800 -0.154 0.000 0.969 29 D HN 0.535 nan 8.370 nan 0.000 0.509 30 S N -1.217 114.556 115.700 0.122 0.000 2.643 30 S HA 0.826 5.296 4.470 -0.000 0.000 0.270 30 S C -1.281 173.458 174.600 0.233 0.000 1.166 30 S CA -0.790 57.505 58.200 0.159 0.000 0.815 30 S CB 1.665 64.933 63.200 0.113 0.000 1.139 30 S HN 0.415 nan 8.310 nan 0.000 0.472 31 A N -0.497 122.420 122.820 0.162 0.000 2.606 31 A HA 1.013 5.333 4.320 -0.000 0.000 0.293 31 A C -0.378 177.261 177.584 0.091 0.000 1.082 31 A CA -0.288 51.808 52.037 0.098 0.000 0.685 31 A CB 1.396 20.422 19.000 0.043 0.000 1.284 31 A HN 1.887 nan 8.150 nan 0.000 0.408 32 G N -0.771 108.081 108.800 0.087 0.000 2.623 32 G HA2 0.774 4.734 3.960 -0.000 0.000 0.290 32 G HA3 0.774 4.734 3.960 -0.000 0.000 0.290 32 G C -1.306 173.634 174.900 0.067 0.000 1.437 32 G CA 0.101 45.243 45.100 0.070 0.000 0.798 32 G HN 2.002 nan 8.290 nan 0.000 0.488 33 L N -2.143 119.109 121.223 0.049 0.000 2.568 33 L HA 1.013 5.352 4.340 -0.000 0.000 0.257 33 L C -0.839 176.052 176.870 0.036 0.000 1.024 33 L CA -1.277 53.591 54.840 0.048 0.000 0.854 33 L CB 1.983 44.068 42.059 0.043 0.000 1.460 33 L HN 1.393 nan 8.230 nan 0.000 0.409 34 A N 1.597 124.440 122.820 0.038 0.000 2.455 34 A HA 0.834 5.154 4.320 -0.000 0.000 0.300 34 A C -0.904 176.704 177.584 0.040 0.000 1.040 34 A CA -0.202 51.854 52.037 0.032 0.000 0.697 34 A CB 1.889 20.902 19.000 0.021 0.000 1.265 34 A HN 1.570 nan 8.150 nan 0.000 0.407 35 V N -0.325 119.614 119.914 0.042 0.000 2.914 35 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 35 V C -0.786 175.341 176.094 0.055 0.000 1.084 35 V CA -0.820 61.509 62.300 0.049 0.000 0.963 35 V CB 1.535 33.387 31.823 0.049 0.000 1.025 35 V HN 0.856 nan 8.190 nan 0.000 0.432 36 V N 2.960 122.908 119.914 0.055 0.000 2.709 36 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 36 V C -0.588 175.543 176.094 0.061 0.000 1.062 36 V CA -0.361 61.973 62.300 0.057 0.000 0.901 36 V CB 1.745 33.590 31.823 0.035 0.000 1.003 36 V HN 1.232 nan 8.190 nan 0.000 0.425 37 D N 3.702 124.151 120.400 0.081 0.000 2.478 37 D HA 0.469 5.109 4.640 -0.000 0.000 0.269 37 D C 1.197 177.512 176.300 0.025 0.000 1.232 37 D CA -0.016 54.032 54.000 0.080 0.000 1.059 37 D CB 1.170 42.055 40.800 0.142 0.000 1.104 37 D HN 0.516 nan 8.370 nan 0.000 0.566 38 A N -0.698 122.135 122.820 0.023 0.000 2.070 38 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 38 A C 1.571 179.123 177.584 -0.054 0.000 1.159 38 A CA 1.212 53.245 52.037 -0.007 0.000 0.656 38 A CB -0.743 18.260 19.000 0.004 0.000 0.800 38 A HN 0.624 nan 8.150 nan 0.000 0.453 39 E N -1.500 118.640 120.200 -0.100 0.000 2.463 39 E HA 0.345 4.695 4.350 -0.000 0.000 0.193 39 E C 0.993 177.338 176.600 -0.426 0.000 1.041 39 E CA 0.446 56.698 56.400 -0.247 0.000 0.879 39 E CB 0.114 29.655 29.700 -0.265 0.000 0.997 39 E HN 0.648 nan 8.360 nan 0.000 0.478 40 G N 1.285 109.922 108.800 -0.272 0.000 2.136 40 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 40 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 40 G C -0.402 174.385 174.900 -0.188 0.000 0.989 40 G CA -0.145 44.824 45.100 -0.218 0.000 0.682 40 G HN 0.478 nan 8.290 nan 0.000 0.522 41 H N -0.195 118.879 119.070 0.006 0.000 2.742 41 H HA 0.545 5.101 4.556 0.000 0.000 0.302 41 H C 0.617 175.957 175.328 0.021 0.000 1.069 41 H CA -0.243 55.813 56.048 0.014 0.000 1.446 41 H CB 0.973 30.748 29.762 0.022 0.000 1.462 41 H HN 0.194 nan 8.280 nan 0.000 0.499 42 M N 3.054 122.733 119.600 0.132 0.000 2.238 42 M HA 0.251 4.731 4.480 -0.000 0.000 0.350 42 M C -0.873 175.467 176.300 0.068 0.000 1.138 42 M CA -0.280 55.068 55.300 0.080 0.000 1.040 42 M CB 1.228 33.861 32.600 0.054 0.000 1.639 42 M HN 0.561 nan 8.290 nan 0.000 0.451 43 T N 5.353 119.939 114.554 0.054 0.000 2.786 43 T HA 0.508 4.858 4.350 -0.000 0.000 0.283 43 T C -0.569 174.149 174.700 0.029 0.000 0.992 43 T CA -0.605 61.517 62.100 0.036 0.000 0.954 43 T CB 1.549 70.439 68.868 0.036 0.000 0.934 43 T HN 0.685 nan 8.240 nan 0.000 0.440 44 R N 3.000 123.511 120.500 0.018 0.000 2.534 44 R HA 0.725 5.065 4.340 -0.000 0.000 0.301 44 R C -1.825 174.485 176.300 0.018 0.000 0.961 44 R CA -0.829 55.279 56.100 0.014 0.000 0.871 44 R CB 0.824 31.124 30.300 -0.001 0.000 1.170 44 R HN 0.368 nan 8.270 nan 0.000 0.446 45 L N 3.854 125.094 121.223 0.029 0.000 2.410 45 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 45 L C -1.030 175.864 176.870 0.039 0.000 0.983 45 L CA -0.330 54.537 54.840 0.045 0.000 0.822 45 L CB 1.925 44.031 42.059 0.077 0.000 1.285 45 L HN 0.702 nan 8.230 nan 0.000 0.409 46 R N 3.978 124.500 120.500 0.037 0.000 2.771 46 R HA 0.794 5.134 4.340 -0.000 0.000 0.274 46 R C -1.122 175.207 176.300 0.049 0.000 0.987 46 R CA -1.149 54.975 56.100 0.039 0.000 0.908 46 R CB 2.471 32.783 30.300 0.019 0.000 1.213 46 R HN 0.330 nan 8.270 nan 0.000 0.468 47 R N 1.532 122.067 120.500 0.058 0.000 2.604 47 R HA 0.289 4.629 4.340 -0.000 0.000 0.281 47 R C -1.279 175.057 176.300 0.060 0.000 1.020 47 R CA -1.184 54.949 56.100 0.056 0.000 0.899 47 R CB 1.854 32.188 30.300 0.056 0.000 1.205 47 R HN 0.423 nan 8.270 nan 0.000 0.450 48 L N 1.986 123.236 121.223 0.044 0.000 2.410 48 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 48 L C 0.610 177.488 176.870 0.013 0.000 1.144 48 L CA 1.455 56.313 54.840 0.030 0.000 0.863 48 L CB 0.444 42.515 42.059 0.019 0.000 1.140 48 L HN 0.911 nan 8.230 nan 0.000 0.463 49 G N 3.989 112.785 108.800 -0.007 0.000 2.280 49 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.277 49 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.277 49 G C -1.284 173.612 174.900 -0.007 0.000 1.288 49 G CA -0.835 44.243 45.100 -0.037 0.000 1.075 49 G HN 0.605 nan 8.290 nan 0.000 0.480 50 K N -0.092 120.315 120.400 0.011 0.000 2.087 50 K HA 0.553 4.872 4.320 -0.000 0.000 0.255 50 K C 1.721 178.469 176.600 0.247 0.000 0.988 50 K CA -0.320 56.046 56.287 0.131 0.000 0.915 50 K CB 1.639 34.165 32.500 0.043 0.000 1.043 50 K HN 0.341 nan 8.250 nan 0.000 0.457 51 V N 1.292 121.411 119.914 0.343 0.000 2.392 51 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 51 V C 2.484 178.623 176.094 0.076 0.000 1.059 51 V CA 1.988 64.359 62.300 0.117 0.000 1.051 51 V CB -0.503 31.319 31.823 -0.002 0.000 0.658 51 V HN 0.724 nan 8.190 nan 0.000 0.455 52 Q N -0.212 119.637 119.800 0.082 0.000 2.170 52 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 52 Q C 2.086 178.103 176.000 0.028 0.000 0.976 52 Q CA 2.128 57.956 55.803 0.042 0.000 0.858 52 Q CB -0.467 28.292 28.738 0.035 0.000 0.907 52 Q HN 0.638 nan 8.270 nan 0.000 0.433 53 M N -1.039 118.583 119.600 0.037 0.000 2.175 53 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 53 M C 1.650 177.965 176.300 0.025 0.000 1.063 53 M CA 1.207 56.523 55.300 0.026 0.000 1.119 53 M CB -0.076 32.541 32.600 0.029 0.000 1.377 53 M HN 0.432 nan 8.290 nan 0.000 0.415 54 L N 0.506 121.752 121.223 0.038 0.000 2.056 54 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 54 L C 2.418 179.294 176.870 0.009 0.000 1.078 54 L CA 2.140 56.999 54.840 0.032 0.000 0.749 54 L CB -0.951 41.133 42.059 0.041 0.000 0.901 54 L HN 0.294 nan 8.230 nan 0.000 0.433 55 A N -1.128 121.694 122.820 0.004 0.000 1.933 55 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 55 A C 2.199 179.763 177.584 -0.033 0.000 1.175 55 A CA 1.849 53.879 52.037 -0.012 0.000 0.628 55 A CB -0.564 18.433 19.000 -0.006 0.000 0.814 55 A HN 0.657 nan 8.150 nan 0.000 0.444 56 Q N -0.779 119.004 119.800 -0.029 0.000 2.119 56 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 56 Q C 2.390 178.332 176.000 -0.096 0.000 0.972 56 Q CA 1.261 57.034 55.803 -0.049 0.000 0.847 56 Q CB -0.349 28.371 28.738 -0.029 0.000 0.903 56 Q HN 0.691 nan 8.270 nan 0.000 0.433 57 A N 0.947 123.717 122.820 -0.082 0.000 1.930 57 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 57 A C 2.250 179.653 177.584 -0.302 0.000 1.175 57 A CA 1.416 53.363 52.037 -0.151 0.000 0.627 57 A CB -0.630 18.379 19.000 0.015 0.000 0.815 57 A HN 0.382 nan 8.150 nan 0.000 0.443 58 A N -0.434 122.304 122.820 -0.137 0.000 2.015 58 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 58 A C 1.852 179.341 177.584 -0.159 0.000 1.163 58 A CA 1.578 53.548 52.037 -0.112 0.000 0.646 58 A CB -0.407 18.565 19.000 -0.045 0.000 0.806 58 A HN 0.616 nan 8.150 nan 0.000 0.448 59 E N -0.223 119.883 120.200 -0.157 0.000 2.150 59 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 59 E C 1.908 178.409 176.600 -0.165 0.000 0.985 59 E CA 1.294 57.618 56.400 -0.127 0.000 0.814 59 E CB -0.031 29.616 29.700 -0.090 0.000 0.752 59 E HN 0.772 nan 8.360 nan 0.000 0.466 60 E N -0.476 119.537 120.200 -0.311 0.000 2.076 60 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 60 E C 0.164 176.632 176.600 -0.221 0.000 0.979 60 E CA 0.759 56.973 56.400 -0.310 0.000 0.807 60 E CB -0.018 29.416 29.700 -0.445 0.000 0.761 60 E HN 0.488 nan 8.360 nan 0.000 0.454 61 H N 0.855 119.913 119.070 -0.021 0.000 2.486 61 H HA 0.294 4.850 4.556 -0.000 0.000 0.239 61 H C -2.537 172.753 175.328 -0.063 0.000 1.480 61 H CA -2.533 53.498 56.048 -0.028 0.000 1.324 61 H CB 0.026 29.776 29.762 -0.021 0.000 1.486 61 H HN -0.046 nan 8.280 nan 0.000 0.544 62 P HA -0.068 nan 4.420 nan 0.000 0.262 62 P C -0.606 176.517 177.300 -0.296 0.000 1.182 62 P CA 0.057 63.056 63.100 -0.169 0.000 0.761 62 P CB 0.669 32.274 31.700 -0.158 0.000 0.795 63 L N 5.128 126.172 121.223 -0.298 0.000 2.265 63 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 63 L C 0.695 177.385 176.870 -0.300 0.000 1.033 63 L CA -0.175 54.541 54.840 -0.208 0.000 0.814 63 L CB 0.237 42.256 42.059 -0.067 0.000 1.203 63 L HN 0.406 nan 8.230 nan 0.000 0.423 64 H N 2.234 121.332 119.070 0.047 0.000 2.479 64 H HA 0.858 5.414 4.556 -0.000 0.000 0.335 64 H C 0.297 175.657 175.328 0.053 0.000 1.142 64 H CA -0.522 55.554 56.048 0.046 0.000 1.234 64 H CB 2.162 31.949 29.762 0.041 0.000 1.503 64 H HN 0.717 nan 8.280 nan 0.000 0.510 65 G N -0.335 108.572 108.800 0.178 0.000 2.318 65 G HA2 0.155 4.115 3.960 -0.000 0.000 0.302 65 G HA3 0.155 4.115 3.960 -0.000 0.000 0.302 65 G C 0.323 175.275 174.900 0.086 0.000 1.633 65 G CA -0.244 44.925 45.100 0.116 0.000 0.965 65 G HN 0.727 nan 8.290 nan 0.000 0.698 66 G N -0.691 108.147 108.800 0.063 0.000 3.088 66 G HA2 0.444 4.404 3.960 -0.000 0.000 0.217 66 G HA3 0.444 4.404 3.960 -0.000 0.000 0.217 66 G C 0.421 175.338 174.900 0.028 0.000 1.159 66 G CA 1.015 46.142 45.100 0.045 0.000 0.760 66 G HN 0.873 nan 8.290 nan 0.000 0.550 67 T N 0.087 114.662 114.554 0.035 0.000 2.841 67 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 67 T C -0.099 174.626 174.700 0.042 0.000 0.991 67 T CA -0.082 62.034 62.100 0.027 0.000 0.966 67 T CB 1.966 70.847 68.868 0.022 0.000 0.962 67 T HN 0.368 nan 8.240 nan 0.000 0.438 68 G N 1.971 110.800 108.800 0.048 0.000 2.646 68 G HA2 0.731 4.691 3.960 -0.000 0.000 0.291 68 G HA3 0.731 4.691 3.960 -0.000 0.000 0.291 68 G C -1.693 173.247 174.900 0.067 0.000 1.445 68 G CA -0.850 44.284 45.100 0.057 0.000 0.814 68 G HN 0.930 nan 8.290 nan 0.000 0.495 69 I N -2.523 118.087 120.570 0.067 0.000 2.894 69 I HA 0.949 5.119 4.170 -0.000 0.000 0.302 69 I C -0.351 175.816 176.117 0.083 0.000 1.188 69 I CA -1.396 59.952 61.300 0.080 0.000 1.014 69 I CB 2.151 40.198 38.000 0.078 0.000 1.242 69 I HN 1.077 nan 8.210 nan 0.000 0.430 70 A N 2.923 125.803 122.820 0.101 0.000 2.594 70 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 70 A C -1.711 175.967 177.584 0.158 0.000 1.105 70 A CA -0.453 51.645 52.037 0.101 0.000 0.694 70 A CB 1.915 20.951 19.000 0.060 0.000 1.291 70 A HN 1.016 nan 8.150 nan 0.000 0.410 71 H N 0.218 119.281 119.070 -0.011 0.000 3.085 71 H HA 0.535 5.091 4.556 -0.000 0.000 0.356 71 H C -1.490 173.779 175.328 -0.099 0.000 1.178 71 H CA 0.412 56.433 56.048 -0.045 0.000 1.214 71 H CB 2.004 31.757 29.762 -0.014 0.000 1.881 71 H HN 0.938 nan 8.280 nan 0.000 0.538 72 T N 2.143 116.361 114.554 -0.559 0.000 2.824 72 T HA 0.470 4.820 4.350 -0.000 0.000 0.280 72 T C 0.084 174.353 174.700 -0.719 0.000 0.995 72 T CA -1.024 60.775 62.100 -0.502 0.000 1.009 72 T CB 2.194 70.704 68.868 -0.597 0.000 0.955 72 T HN 0.540 nan 8.240 nan 0.000 0.452 73 R N 2.055 122.422 120.500 -0.222 0.000 2.532 73 R HA 0.438 4.778 4.340 -0.000 0.000 0.295 73 R C -1.478 174.905 176.300 0.138 0.000 0.968 73 R CA -0.921 55.154 56.100 -0.043 0.000 0.916 73 R CB 1.028 31.405 30.300 0.129 0.000 1.124 73 R HN 0.774 nan 8.270 nan 0.000 0.463 74 W N 5.040 126.319 121.300 -0.036 0.000 2.413 74 W HA 0.459 5.119 4.660 -0.000 0.000 0.308 74 W C -1.218 175.318 176.519 0.028 0.000 0.997 74 W CA -1.272 56.073 57.345 -0.001 0.000 1.447 74 W CB 0.817 30.262 29.460 -0.024 0.000 1.263 74 W HN 0.749 nan 8.180 nan 0.000 0.416 75 A N 3.526 126.562 122.820 0.360 0.000 2.546 75 A HA 0.318 4.638 4.320 -0.000 0.000 0.243 75 A C 1.145 178.915 177.584 0.310 0.000 1.063 75 A CA 1.218 53.425 52.037 0.282 0.000 0.757 75 A CB 0.331 19.436 19.000 0.175 0.000 0.991 75 A HN 0.753 nan 8.150 nan 0.000 0.503 76 T N -0.614 114.099 114.554 0.265 0.000 3.019 76 T HA 0.226 4.576 4.350 -0.000 0.000 0.247 76 T C 0.241 175.003 174.700 0.103 0.000 0.992 76 T CA 0.549 62.779 62.100 0.217 0.000 1.036 76 T CB -0.100 68.945 68.868 0.296 0.000 1.063 76 T HN 0.640 nan 8.240 nan 0.000 0.476 77 H N 1.004 120.104 119.070 0.051 0.000 2.762 77 H HA 0.668 5.224 4.556 -0.000 0.000 0.310 77 H C 0.396 175.743 175.328 0.032 0.000 1.004 77 H CA -0.034 56.012 56.048 -0.003 0.000 1.267 77 H CB 0.989 30.676 29.762 -0.124 0.000 1.437 77 H HN 0.811 nan 8.280 nan 0.000 0.498 78 G N 2.640 111.500 108.800 0.100 0.000 2.907 78 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.686 78 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.686 78 G C -0.254 174.704 174.900 0.096 0.000 1.115 78 G CA -0.623 44.536 45.100 0.099 0.000 0.760 78 G HN 0.768 nan 8.290 nan 0.000 0.620 79 E N 2.152 122.396 120.200 0.073 0.000 2.408 79 E HA 0.403 4.753 4.350 -0.000 0.000 0.259 79 E C -2.253 174.392 176.600 0.075 0.000 1.110 79 E CA -1.499 54.938 56.400 0.061 0.000 0.929 79 E CB 0.665 30.390 29.700 0.043 0.000 0.971 79 E HN 0.209 nan 8.360 nan 0.000 0.438 80 P HA -0.036 nan 4.420 nan 0.000 0.260 80 P C -0.969 176.361 177.300 0.050 0.000 1.185 80 P CA 0.637 63.769 63.100 0.052 0.000 0.763 80 P CB 0.530 32.234 31.700 0.007 0.000 0.776 81 S N 0.751 116.493 115.700 0.070 0.000 2.595 81 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 81 S C 0.765 175.410 174.600 0.074 0.000 1.145 81 S CA -0.783 57.454 58.200 0.062 0.000 0.825 81 S CB 1.250 64.489 63.200 0.066 0.000 1.107 81 S HN 0.371 nan 8.310 nan 0.000 0.461 82 E N 0.283 120.518 120.200 0.059 0.000 2.150 82 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 82 E C 1.547 178.185 176.600 0.063 0.000 0.985 82 E CA 1.405 57.839 56.400 0.056 0.000 0.814 82 E CB -0.178 29.547 29.700 0.042 0.000 0.752 82 E HN 0.513 nan 8.360 nan 0.000 0.466 83 V N 1.907 121.867 119.914 0.077 0.000 2.392 83 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 83 V C 1.695 177.894 176.094 0.175 0.000 1.059 83 V CA 1.809 64.170 62.300 0.101 0.000 1.051 83 V CB -0.432 31.450 31.823 0.098 0.000 0.658 83 V HN 0.333 nan 8.190 nan 0.000 0.455 84 N N -0.251 118.564 118.700 0.190 0.000 2.353 84 N HA 0.182 4.922 4.740 -0.000 0.000 0.185 84 N C 0.646 176.367 175.510 0.353 0.000 1.098 84 N CA 0.624 53.856 53.050 0.303 0.000 0.872 84 N CB -0.004 38.618 38.487 0.225 0.000 0.970 84 N HN 0.480 nan 8.380 nan 0.000 0.467 85 A N 0.506 123.433 122.820 0.178 0.000 2.406 85 A HA 0.171 4.491 4.320 -0.000 0.000 0.243 85 A C 0.253 177.832 177.584 -0.009 0.000 1.082 85 A CA -0.135 52.006 52.037 0.173 0.000 0.786 85 A CB 0.130 19.192 19.000 0.103 0.000 1.029 85 A HN 0.305 nan 8.150 nan 0.000 0.495 86 H N 0.519 119.484 119.070 -0.176 0.000 2.490 86 H HA 0.254 4.810 4.556 -0.000 0.000 0.354 86 H C -2.147 173.061 175.328 -0.201 0.000 1.365 86 H CA -2.035 53.801 56.048 -0.354 0.000 1.413 86 H CB 0.006 29.470 29.762 -0.497 0.000 1.631 86 H HN 0.418 nan 8.280 nan 0.000 0.607 87 P HA -0.109 nan 4.420 nan 0.000 0.264 87 P C -0.515 176.585 177.300 -0.333 0.000 1.179 87 P CA 0.870 63.896 63.100 -0.123 0.000 0.763 87 P CB 0.419 32.091 31.700 -0.045 0.000 0.806 88 H N 0.363 119.323 119.070 -0.182 0.000 2.483 88 H HA 0.459 5.015 4.556 -0.000 0.000 0.338 88 H C 0.148 175.353 175.328 -0.204 0.000 1.152 88 H CA -0.506 55.414 56.048 -0.213 0.000 1.264 88 H CB 1.482 31.054 29.762 -0.317 0.000 1.510 88 H HN 0.196 nan 8.280 nan 0.000 0.530 89 V N -0.634 119.233 119.914 -0.078 0.000 2.914 89 V HA 0.599 4.718 4.120 -0.000 0.000 0.314 89 V C -0.050 175.905 176.094 -0.231 0.000 1.084 89 V CA -0.840 61.383 62.300 -0.128 0.000 0.963 89 V CB 2.092 33.874 31.823 -0.069 0.000 1.025 89 V HN 0.664 nan 8.190 nan 0.000 0.432 90 S N 1.522 117.092 115.700 -0.216 0.000 2.383 90 S HA 0.443 4.913 4.470 -0.000 0.000 0.196 90 S C 0.122 174.639 174.600 -0.138 0.000 1.364 90 S CA 0.253 58.364 58.200 -0.147 0.000 1.212 90 S CB -0.387 62.687 63.200 -0.211 0.000 1.171 90 S HN 1.152 nan 8.310 nan 0.000 0.456 91 E N 2.110 122.282 120.200 -0.046 0.000 3.247 91 E HA -0.337 4.013 4.350 -0.000 0.000 0.424 91 E C 0.339 176.904 176.600 -0.059 0.000 1.544 91 E CA 2.206 58.590 56.400 -0.027 0.000 1.208 91 E CB -1.234 28.476 29.700 0.017 0.000 1.473 91 E HN 0.958 nan 8.360 nan 0.000 0.472 92 H N 0.774 119.858 119.070 0.024 0.000 2.551 92 H HA 0.230 4.786 4.556 -0.000 0.000 0.266 92 H C 0.888 176.215 175.328 -0.000 0.000 0.964 92 H CA 0.247 56.295 56.048 0.001 0.000 1.180 92 H CB 0.198 29.950 29.762 -0.017 0.000 1.408 92 H HN 0.091 nan 8.280 nan 0.000 0.563 93 I N 3.007 123.415 120.570 -0.269 0.000 2.395 93 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 93 I C 0.021 176.077 176.117 -0.102 0.000 1.023 93 I CA -0.692 60.526 61.300 -0.137 0.000 1.350 93 I CB 1.542 39.428 38.000 -0.189 0.000 1.409 93 I HN -0.110 nan 8.210 nan 0.000 0.507 94 V N 7.190 127.074 119.914 -0.049 0.000 2.638 94 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 94 V C -0.139 175.934 176.094 -0.035 0.000 1.052 94 V CA -0.690 61.582 62.300 -0.046 0.000 0.885 94 V CB 2.594 34.409 31.823 -0.013 0.000 0.999 94 V HN 0.442 nan 8.190 nan 0.000 0.424 95 V N 4.302 124.186 119.914 -0.050 0.000 2.789 95 V HA 0.744 4.863 4.120 -0.000 0.000 0.311 95 V C -0.474 175.613 176.094 -0.012 0.000 1.073 95 V CA -0.681 61.600 62.300 -0.032 0.000 0.921 95 V CB 2.377 34.149 31.823 -0.085 0.000 1.009 95 V HN 0.818 nan 8.190 nan 0.000 0.426 96 V N 0.353 120.303 119.914 0.061 0.000 2.864 96 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 96 V C -0.736 175.508 176.094 0.250 0.000 1.073 96 V CA -0.486 61.887 62.300 0.122 0.000 0.956 96 V CB 1.915 33.824 31.823 0.143 0.000 1.023 96 V HN 1.106 nan 8.190 nan 0.000 0.435 97 H N 2.326 121.524 119.070 0.213 0.000 3.026 97 H HA 0.513 5.069 4.556 -0.000 0.000 0.352 97 H C -1.763 173.763 175.328 0.331 0.000 1.090 97 H CA -0.694 55.491 56.048 0.230 0.000 1.268 97 H CB 2.275 32.112 29.762 0.125 0.000 1.816 97 H HN 0.797 nan 8.280 nan 0.000 0.518 98 N N 2.047 120.766 118.700 0.032 0.000 2.399 98 N HA 0.503 5.243 4.740 -0.000 0.000 0.295 98 N C 0.458 175.822 175.510 -0.242 0.000 1.048 98 N CA 0.962 53.953 53.050 -0.100 0.000 0.886 98 N CB 1.967 40.471 38.487 0.029 0.000 1.185 98 N HN 1.078 nan 8.380 nan 0.000 0.487 99 G N 0.794 109.444 108.800 -0.250 0.000 2.451 99 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.208 99 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.208 99 G C -1.147 173.738 174.900 -0.025 0.000 1.248 99 G CA -0.682 44.385 45.100 -0.055 0.000 0.989 99 G HN 0.501 nan 8.290 nan 0.000 0.559 100 I N 0.459 121.157 120.570 0.213 0.000 2.619 100 I HA 0.402 4.571 4.170 -0.000 0.000 0.292 100 I C -0.463 175.751 176.117 0.161 0.000 1.100 100 I CA -0.911 60.482 61.300 0.155 0.000 1.043 100 I CB 2.065 40.139 38.000 0.124 0.000 1.239 100 I HN 0.377 nan 8.210 nan 0.000 0.420 101 I N 5.583 126.145 120.570 -0.014 0.000 2.287 101 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 101 I C 1.263 177.427 176.117 0.079 0.000 1.069 101 I CA 0.109 61.366 61.300 -0.072 0.000 1.237 101 I CB 0.505 38.366 38.000 -0.231 0.000 1.418 101 I HN 0.745 nan 8.210 nan 0.000 0.481 102 E N 4.117 124.388 120.200 0.118 0.000 2.118 102 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 102 E C 0.789 177.447 176.600 0.097 0.000 0.992 102 E CA 1.288 57.782 56.400 0.156 0.000 0.804 102 E CB 0.047 29.813 29.700 0.110 0.000 0.741 102 E HN 0.645 nan 8.360 nan 0.000 0.458 103 N N 1.278 119.995 118.700 0.029 0.000 2.466 103 N HA -0.070 4.670 4.740 -0.000 0.000 0.251 103 N C 0.972 176.423 175.510 -0.099 0.000 1.164 103 N CA 0.179 53.193 53.050 -0.060 0.000 0.888 103 N CB -0.472 37.992 38.487 -0.039 0.000 1.177 103 N HN 0.401 nan 8.380 nan 0.000 0.498 104 H N -0.003 119.026 119.070 -0.067 0.000 2.456 104 H HA 0.011 4.567 4.556 -0.000 0.000 0.296 104 H C 0.660 175.926 175.328 -0.104 0.000 1.079 104 H CA 0.847 56.837 56.048 -0.096 0.000 1.322 104 H CB 0.034 29.730 29.762 -0.110 0.000 1.388 104 H HN 0.323 nan 8.280 nan 0.000 0.538 105 E N 1.484 121.379 120.200 -0.508 0.000 2.017 105 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 105 E C -0.273 176.205 176.600 -0.204 0.000 0.997 105 E CA 1.104 57.314 56.400 -0.317 0.000 0.804 105 E CB -1.001 28.504 29.700 -0.325 0.000 0.757 105 E HN 0.496 nan 8.360 nan 0.000 0.448 106 P HA -0.157 nan 4.420 nan 0.000 0.215 106 P C 1.740 178.970 177.300 -0.118 0.000 1.153 106 P CA 1.205 64.231 63.100 -0.123 0.000 0.853 106 P CB -0.152 31.490 31.700 -0.096 0.000 0.788 107 L N -0.865 120.293 121.223 -0.108 0.000 2.046 107 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 107 L C 3.008 179.816 176.870 -0.102 0.000 1.077 107 L CA 1.555 56.344 54.840 -0.084 0.000 0.747 107 L CB -0.626 41.401 42.059 -0.053 0.000 0.896 107 L HN -0.090 nan 8.230 nan 0.000 0.432 108 R N -0.022 120.365 120.500 -0.187 0.000 2.073 108 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 108 R C 2.239 178.321 176.300 -0.364 0.000 1.134 108 R CA 1.410 57.236 56.100 -0.456 0.000 0.952 108 R CB -0.033 29.902 30.300 -0.609 0.000 0.850 108 R HN 0.275 nan 8.270 nan 0.000 0.433 109 E N 0.878 120.934 120.200 -0.240 0.000 2.085 109 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 109 E C 1.848 178.378 176.600 -0.116 0.000 0.994 109 E CA 1.715 58.019 56.400 -0.161 0.000 0.801 109 E CB -0.153 29.469 29.700 -0.129 0.000 0.743 109 E HN 0.585 nan 8.360 nan 0.000 0.453 110 E N 0.532 120.663 120.200 -0.116 0.000 2.077 110 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 110 E C 2.390 178.906 176.600 -0.140 0.000 0.989 110 E CA 0.780 57.101 56.400 -0.131 0.000 0.800 110 E CB -0.238 29.374 29.700 -0.147 0.000 0.746 110 E HN 0.207 nan 8.360 nan 0.000 0.452 111 L N 0.924 122.109 121.223 -0.062 0.000 2.109 111 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 111 L C 2.427 179.409 176.870 0.187 0.000 1.086 111 L CA 0.998 55.864 54.840 0.044 0.000 0.760 111 L CB -0.240 41.893 42.059 0.124 0.000 0.910 111 L HN 0.008 nan 8.230 nan 0.000 0.437 112 K N 0.289 120.775 120.400 0.143 0.000 2.063 112 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 112 K C 2.200 178.807 176.600 0.011 0.000 1.048 112 K CA 1.485 57.834 56.287 0.104 0.000 0.928 112 K CB -0.269 32.235 32.500 0.007 0.000 0.713 112 K HN 0.296 nan 8.250 nan 0.000 0.442 113 A N 1.166 123.962 122.820 -0.039 0.000 2.019 113 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 113 A C 1.757 179.281 177.584 -0.100 0.000 1.164 113 A CA 1.156 53.151 52.037 -0.069 0.000 0.644 113 A CB -0.275 18.676 19.000 -0.081 0.000 0.805 113 A HN 0.225 nan 8.150 nan 0.000 0.449 114 R N -1.447 118.972 120.500 -0.136 0.000 2.313 114 R HA 0.194 4.534 4.340 -0.000 0.000 0.199 114 R C 1.126 177.302 176.300 -0.206 0.000 0.958 114 R CA 0.545 56.516 56.100 -0.215 0.000 1.047 114 R CB -0.014 29.982 30.300 -0.506 0.000 0.955 114 R HN 0.665 nan 8.270 nan 0.000 0.481 115 G N -0.192 108.510 108.800 -0.164 0.000 2.148 115 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.203 115 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.203 115 G C -0.459 174.251 174.900 -0.317 0.000 0.993 115 G CA -0.658 44.312 45.100 -0.218 0.000 0.661 115 G HN 0.218 nan 8.290 nan 0.000 0.518 116 Y N 1.554 121.770 120.300 -0.140 0.000 2.316 116 Y HA 0.538 5.087 4.550 -0.000 0.000 0.331 116 Y C 1.132 176.891 175.900 -0.234 0.000 1.083 116 Y CA 0.136 58.044 58.100 -0.319 0.000 1.206 116 Y CB 1.388 39.492 38.460 -0.595 0.000 1.195 116 Y HN 0.044 nan 8.280 nan 0.000 0.497 117 T N 5.269 119.742 114.554 -0.134 0.000 2.743 117 T HA 0.310 4.659 4.350 -0.000 0.000 0.293 117 T C -0.632 174.050 174.700 -0.030 0.000 0.945 117 T CA -0.485 61.617 62.100 0.005 0.000 1.030 117 T CB -0.182 68.692 68.868 0.010 0.000 0.912 117 T HN 0.181 nan 8.240 nan 0.000 0.483 118 F N 2.851 122.816 119.950 0.025 0.000 2.420 118 F HA 0.272 4.799 4.527 -0.000 0.000 0.352 118 F C 1.412 177.264 175.800 0.086 0.000 1.108 118 F CA -0.854 57.210 58.000 0.106 0.000 1.162 118 F CB 0.920 39.960 39.000 0.067 0.000 1.118 118 F HN 0.414 nan 8.300 nan 0.000 0.510 119 V N -0.475 119.557 119.914 0.196 0.000 3.431 119 V HA 0.165 4.285 4.120 -0.000 0.000 0.253 119 V C 0.655 176.835 176.094 0.142 0.000 1.184 119 V CA 0.673 63.058 62.300 0.143 0.000 1.104 119 V CB -0.235 31.652 31.823 0.108 0.000 0.799 119 V HN 0.597 nan 8.190 nan 0.000 0.462 120 S N 0.252 116.040 115.700 0.148 0.000 2.739 120 S HA 0.532 5.002 4.470 -0.000 0.000 0.306 120 S C 0.156 174.824 174.600 0.112 0.000 1.115 120 S CA -0.284 57.987 58.200 0.119 0.000 0.985 120 S CB 1.887 65.127 63.200 0.066 0.000 1.133 120 S HN 0.292 nan 8.310 nan 0.000 0.541 121 E N 0.757 121.010 120.200 0.089 0.000 2.444 121 E HA 0.167 4.517 4.350 -0.000 0.000 0.191 121 E C 0.306 176.940 176.600 0.057 0.000 1.041 121 E CA -0.034 56.413 56.400 0.077 0.000 0.883 121 E CB 0.299 30.046 29.700 0.077 0.000 1.024 121 E HN 0.791 nan 8.360 nan 0.000 0.470 122 T N -1.277 113.277 114.554 -0.000 0.000 2.913 122 T HA 0.039 4.389 4.350 -0.000 0.000 0.287 122 T C 1.023 175.644 174.700 -0.131 0.000 1.008 122 T CA -0.665 61.411 62.100 -0.040 0.000 1.067 122 T CB 1.363 70.165 68.868 -0.111 0.000 0.996 122 T HN -0.008 nan 8.240 nan 0.000 0.513 123 D N 1.477 121.717 120.400 -0.265 0.000 2.178 123 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 123 D C 1.685 177.842 176.300 -0.238 0.000 0.974 123 D CA 1.257 55.026 54.000 -0.384 0.000 0.841 123 D CB -1.332 39.002 40.800 -0.777 0.000 0.953 123 D HN 0.606 nan 8.370 nan 0.000 0.478 124 T N 0.898 115.339 114.554 -0.189 0.000 2.685 124 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 124 T C 1.679 176.164 174.700 -0.360 0.000 1.034 124 T CA 1.802 63.750 62.100 -0.253 0.000 1.149 124 T CB -0.369 68.350 68.868 -0.247 0.000 0.860 124 T HN 0.427 nan 8.240 nan 0.000 0.449 125 E N 0.772 120.724 120.200 -0.415 0.000 2.204 125 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 125 E C 2.316 178.778 176.600 -0.231 0.000 0.990 125 E CA 1.087 57.235 56.400 -0.420 0.000 0.821 125 E CB -0.110 29.388 29.700 -0.337 0.000 0.750 125 E HN 0.534 nan 8.360 nan 0.000 0.477 126 V N -0.814 119.108 119.914 0.014 0.000 2.427 126 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 126 V C 2.127 178.159 176.094 -0.102 0.000 1.051 126 V CA 1.455 63.827 62.300 0.119 0.000 1.048 126 V CB -0.647 31.244 31.823 0.113 0.000 0.666 126 V HN 0.235 nan 8.190 nan 0.000 0.456 127 I N 1.469 121.908 120.570 -0.218 0.000 2.163 127 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 127 I C 3.034 179.021 176.117 -0.218 0.000 1.085 127 I CA 1.893 63.050 61.300 -0.239 0.000 1.347 127 I CB -0.902 36.911 38.000 -0.312 0.000 1.044 127 I HN 0.416 nan 8.210 nan 0.000 0.408 128 A N 0.402 123.045 122.820 -0.295 0.000 1.858 128 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 128 A C 2.231 179.609 177.584 -0.344 0.000 1.190 128 A CA 1.711 53.547 52.037 -0.334 0.000 0.617 128 A CB -0.931 17.794 19.000 -0.457 0.000 0.827 128 A HN 0.419 nan 8.150 nan 0.000 0.443 129 H N -1.248 117.600 119.070 -0.370 0.000 2.428 129 H HA -0.042 4.514 4.556 -0.000 0.000 0.296 129 H C 2.040 177.056 175.328 -0.519 0.000 1.062 129 H CA 1.538 57.209 56.048 -0.628 0.000 1.350 129 H CB -0.437 28.793 29.762 -0.887 0.000 1.403 129 H HN 0.408 nan 8.280 nan 0.000 0.533 130 L N 0.518 121.646 121.223 -0.159 0.000 2.017 130 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 130 L C 2.299 179.196 176.870 0.045 0.000 1.073 130 L CA 1.122 55.945 54.840 -0.029 0.000 0.745 130 L CB -0.644 41.401 42.059 -0.022 0.000 0.894 130 L HN -0.045 nan 8.230 nan 0.000 0.432 131 V N 0.427 120.327 119.914 -0.024 0.000 2.515 131 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 131 V C 2.521 178.632 176.094 0.029 0.000 1.058 131 V CA 1.744 64.045 62.300 0.001 0.000 1.064 131 V CB -1.061 30.746 31.823 -0.028 0.000 0.675 131 V HN 0.633 nan 8.190 nan 0.000 0.461 132 N N -0.298 118.403 118.700 0.003 0.000 2.069 132 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 132 N C 1.948 177.584 175.510 0.209 0.000 1.031 132 N CA 2.088 55.178 53.050 0.067 0.000 0.852 132 N CB -0.239 38.281 38.487 0.054 0.000 1.018 132 N HN 0.753 nan 8.380 nan 0.000 0.423 133 W N 1.746 123.056 121.300 0.018 0.000 2.354 133 W HA -0.151 4.509 4.660 0.000 0.000 0.315 133 W C 1.614 178.179 176.519 0.077 0.000 1.206 133 W CA 1.042 58.452 57.345 0.109 0.000 1.290 133 W CB -0.070 29.406 29.460 0.027 0.000 1.152 133 W HN 0.078 nan 8.180 nan 0.000 0.489 134 E N 0.801 120.971 120.200 -0.050 0.000 2.077 134 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 134 E C 2.054 178.562 176.600 -0.154 0.000 0.989 134 E CA 1.206 57.505 56.400 -0.168 0.000 0.800 134 E CB -0.952 28.736 29.700 -0.019 0.000 0.746 134 E HN 0.285 nan 8.360 nan 0.000 0.452 135 L N 1.620 122.813 121.223 -0.049 0.000 2.083 135 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 135 L C 2.022 178.861 176.870 -0.052 0.000 1.083 135 L CA 1.710 56.542 54.840 -0.013 0.000 0.752 135 L CB -0.333 41.780 42.059 0.089 0.000 0.899 135 L HN -0.038 nan 8.230 nan 0.000 0.433 136 K N -0.986 119.365 120.400 -0.081 0.000 2.211 136 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 136 K C 1.663 178.121 176.600 -0.236 0.000 1.047 136 K CA 0.999 57.209 56.287 -0.129 0.000 0.935 136 K CB -0.028 32.386 32.500 -0.144 0.000 0.728 136 K HN 0.392 nan 8.250 nan 0.000 0.452 137 Q N -0.152 119.444 119.800 -0.340 0.000 2.482 137 Q HA 0.090 4.430 4.340 -0.000 0.000 0.209 137 Q C 0.668 176.566 176.000 -0.169 0.000 0.961 137 Q CA 0.630 56.252 55.803 -0.302 0.000 0.945 137 Q CB 0.440 28.962 28.738 -0.359 0.000 1.012 137 Q HN 0.392 nan 8.270 nan 0.000 0.515 138 G N -0.980 107.742 108.800 -0.129 0.000 2.619 138 G HA2 0.321 4.281 3.960 -0.000 0.000 0.686 138 G HA3 0.321 4.281 3.960 -0.000 0.000 0.686 138 G C -0.038 174.814 174.900 -0.079 0.000 1.256 138 G CA -0.354 44.692 45.100 -0.089 0.000 0.826 138 G HN 0.749 nan 8.290 nan 0.000 0.619 139 G N -1.321 107.437 108.800 -0.070 0.000 2.631 139 G HA2 0.509 4.469 3.960 -0.000 0.000 0.504 139 G HA3 0.509 4.469 3.960 -0.000 0.000 0.504 139 G C 0.406 175.259 174.900 -0.079 0.000 1.306 139 G CA 0.595 45.651 45.100 -0.074 0.000 0.897 139 G HN 2.863 nan 8.290 nan 0.000 0.520 140 T N -1.612 112.888 114.554 -0.089 0.000 2.824 140 T HA 0.547 4.897 4.350 -0.000 0.000 0.277 140 T C 1.709 176.369 174.700 -0.067 0.000 0.975 140 T CA 0.375 62.416 62.100 -0.099 0.000 0.966 140 T CB 1.395 70.199 68.868 -0.107 0.000 1.054 140 T HN 1.620 nan 8.240 nan 0.000 0.533 141 L N 0.385 121.579 121.223 -0.048 0.000 2.042 141 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 141 L C 2.900 179.755 176.870 -0.026 0.000 1.076 141 L CA 1.765 56.600 54.840 -0.007 0.000 0.749 141 L CB -0.973 41.101 42.059 0.025 0.000 0.893 141 L HN 0.836 nan 8.230 nan 0.000 0.432 142 R N -0.405 120.065 120.500 -0.050 0.000 2.096 142 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 142 R C 2.165 178.398 176.300 -0.112 0.000 1.139 142 R CA 2.139 58.189 56.100 -0.083 0.000 0.952 142 R CB -0.254 29.962 30.300 -0.139 0.000 0.854 142 R HN 0.552 nan 8.270 nan 0.000 0.436 143 E N -0.288 119.842 120.200 -0.116 0.000 2.051 143 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 143 E C 1.999 178.558 176.600 -0.069 0.000 0.991 143 E CA 1.193 57.529 56.400 -0.108 0.000 0.799 143 E CB -0.150 29.490 29.700 -0.101 0.000 0.748 143 E HN 0.481 nan 8.360 nan 0.000 0.449 144 A N 0.946 123.735 122.820 -0.052 0.000 1.908 144 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 144 A C 2.500 180.075 177.584 -0.014 0.000 1.181 144 A CA 1.317 53.335 52.037 -0.031 0.000 0.627 144 A CB -0.689 18.301 19.000 -0.017 0.000 0.818 144 A HN 0.128 nan 8.150 nan 0.000 0.445 145 V N 0.040 119.948 119.914 -0.011 0.000 2.427 145 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 145 V C 2.506 178.605 176.094 0.010 0.000 1.051 145 V CA 1.719 64.024 62.300 0.007 0.000 1.048 145 V CB -0.737 31.097 31.823 0.019 0.000 0.666 145 V HN 0.560 nan 8.190 nan 0.000 0.456 146 L N -0.598 120.614 121.223 -0.018 0.000 2.079 146 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 146 L C 2.786 179.656 176.870 0.001 0.000 1.081 146 L CA 1.631 56.462 54.840 -0.016 0.000 0.752 146 L CB -0.491 41.529 42.059 -0.065 0.000 0.896 146 L HN 0.254 nan 8.230 nan 0.000 0.433 147 R N -0.595 119.903 120.500 -0.004 0.000 2.093 147 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 147 R C 2.409 178.728 176.300 0.032 0.000 1.101 147 R CA 1.079 57.186 56.100 0.011 0.000 0.979 147 R CB -0.292 30.008 30.300 0.001 0.000 0.877 147 R HN 0.326 nan 8.270 nan 0.000 0.441 148 A N 1.530 124.368 122.820 0.031 0.000 1.873 148 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 148 A C 2.043 179.648 177.584 0.035 0.000 1.186 148 A CA 0.999 53.056 52.037 0.034 0.000 0.616 148 A CB -0.305 18.706 19.000 0.018 0.000 0.823 148 A HN 0.058 nan 8.150 nan 0.000 0.442 149 I N 0.346 120.949 120.570 0.055 0.000 2.208 149 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 149 I C -0.562 175.618 176.117 0.105 0.000 1.097 149 I CA 1.407 62.768 61.300 0.101 0.000 1.363 149 I CB -2.387 35.695 38.000 0.136 0.000 1.051 149 I HN 0.188 nan 8.210 nan 0.000 0.413 150 P HA -0.156 nan 4.420 nan 0.000 0.219 150 P C 1.524 178.859 177.300 0.058 0.000 1.146 150 P CA 1.305 64.445 63.100 0.067 0.000 0.808 150 P CB -0.139 31.590 31.700 0.049 0.000 0.779 151 Q N -1.134 118.693 119.800 0.045 0.000 2.435 151 Q HA 0.053 4.393 4.340 -0.000 0.000 0.207 151 Q C 0.401 176.408 176.000 0.011 0.000 0.956 151 Q CA 0.313 56.133 55.803 0.028 0.000 0.917 151 Q CB -0.208 28.547 28.738 0.028 0.000 0.997 151 Q HN 0.318 nan 8.270 nan 0.000 0.497 152 L N 1.081 122.312 121.223 0.013 0.000 2.307 152 L HA 0.412 4.752 4.340 -0.000 0.000 0.282 152 L C -0.050 176.865 176.870 0.075 0.000 1.051 152 L CA -0.440 54.380 54.840 -0.034 0.000 0.804 152 L CB 1.176 43.109 42.059 -0.210 0.000 1.197 152 L HN -0.074 nan 8.230 nan 0.000 0.431 153 R N 1.314 121.850 120.500 0.060 0.000 2.711 153 R HA 0.862 5.202 4.340 -0.000 0.000 0.284 153 R C -0.174 176.230 176.300 0.173 0.000 0.968 153 R CA -0.399 55.779 56.100 0.131 0.000 0.924 153 R CB 2.190 32.535 30.300 0.076 0.000 1.162 153 R HN 0.869 nan 8.270 nan 0.000 0.465 154 G N 0.207 109.150 108.800 0.239 0.000 2.325 154 G HA2 0.293 4.253 3.960 -0.000 0.000 0.285 154 G HA3 0.293 4.253 3.960 -0.000 0.000 0.285 154 G C -1.893 173.179 174.900 0.286 0.000 1.303 154 G CA -0.386 44.867 45.100 0.254 0.000 0.970 154 G HN 0.663 nan 8.290 nan 0.000 0.490 155 A N 0.260 123.229 122.820 0.247 0.000 2.328 155 A HA 0.884 5.204 4.320 -0.000 0.000 0.318 155 A C -0.638 177.066 177.584 0.200 0.000 1.347 155 A CA -0.043 52.064 52.037 0.117 0.000 0.842 155 A CB -0.046 18.990 19.000 0.059 0.000 1.148 155 A HN 2.158 nan 8.150 nan 0.000 0.499 156 Y N -0.334 120.028 120.300 0.104 0.000 2.638 156 Y HA 0.837 5.387 4.550 -0.000 0.000 0.335 156 Y C -0.098 175.889 175.900 0.145 0.000 1.155 156 Y CA -1.035 57.169 58.100 0.174 0.000 1.046 156 Y CB 0.896 39.545 38.460 0.315 0.000 1.303 156 Y HN 0.738 nan 8.280 nan 0.000 0.460 157 G N 0.195 109.199 108.800 0.339 0.000 2.591 157 G HA2 0.544 4.504 3.960 -0.000 0.000 0.306 157 G HA3 0.544 4.504 3.960 -0.000 0.000 0.306 157 G C -1.715 173.418 174.900 0.389 0.000 1.334 157 G CA -0.868 44.373 45.100 0.236 0.000 0.981 157 G HN 0.850 nan 8.290 nan 0.000 0.491 158 T N -0.375 114.367 114.554 0.314 0.000 2.923 158 T HA 0.610 4.960 4.350 -0.000 0.000 0.311 158 T C -1.397 173.407 174.700 0.174 0.000 1.183 158 T CA -0.319 61.943 62.100 0.270 0.000 1.020 158 T CB 1.872 70.883 68.868 0.237 0.000 1.165 158 T HN 0.604 nan 8.240 nan 0.000 0.482 159 V N 4.980 124.980 119.914 0.144 0.000 2.588 159 V HA 0.665 4.784 4.120 -0.000 0.000 0.304 159 V C -0.532 175.609 176.094 0.078 0.000 1.042 159 V CA -0.721 61.642 62.300 0.106 0.000 0.877 159 V CB 1.653 33.540 31.823 0.106 0.000 0.996 159 V HN 0.822 nan 8.190 nan 0.000 0.425 160 I N 5.497 126.104 120.570 0.061 0.000 2.608 160 I HA 0.693 4.862 4.170 -0.000 0.000 0.295 160 I C -0.281 175.862 176.117 0.043 0.000 1.049 160 I CA -0.541 60.782 61.300 0.038 0.000 1.063 160 I CB 2.041 40.059 38.000 0.029 0.000 1.248 160 I HN 0.732 nan 8.210 nan 0.000 0.424 161 M N 2.671 122.294 119.600 0.037 0.000 2.631 161 M HA 0.654 5.133 4.480 -0.000 0.000 0.288 161 M C -1.967 174.371 176.300 0.063 0.000 1.260 161 M CA -0.699 54.632 55.300 0.051 0.000 0.842 161 M CB 2.583 35.211 32.600 0.047 0.000 1.743 161 M HN 0.327 nan 8.290 nan 0.000 0.461 162 D N 0.851 121.307 120.400 0.093 0.000 2.425 162 D HA 0.355 4.995 4.640 -0.000 0.000 0.240 162 D C 0.581 176.930 176.300 0.081 0.000 1.080 162 D CA -0.268 53.816 54.000 0.140 0.000 0.836 162 D CB 1.898 42.825 40.800 0.211 0.000 1.125 162 D HN 0.766 nan 8.370 nan 0.000 0.525 163 S N 3.702 119.444 115.700 0.069 0.000 2.447 163 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 163 S C 1.551 176.107 174.600 -0.072 0.000 1.006 163 S CA 0.491 58.700 58.200 0.015 0.000 0.957 163 S CB -0.077 63.143 63.200 0.033 0.000 0.773 163 S HN 0.514 nan 8.310 nan 0.000 0.507 164 R N 0.406 120.808 120.500 -0.164 0.000 2.189 164 R HA 0.112 4.452 4.340 -0.000 0.000 0.218 164 R C 0.066 176.015 176.300 -0.585 0.000 1.074 164 R CA 1.015 56.859 56.100 -0.426 0.000 0.991 164 R CB -0.157 29.751 30.300 -0.653 0.000 0.883 164 R HN 0.628 nan 8.270 nan 0.000 0.457 165 H N -0.023 119.033 119.070 -0.023 0.000 2.448 165 H HA 0.158 4.714 4.556 0.000 0.000 0.237 165 H C -2.012 173.311 175.328 -0.008 0.000 1.391 165 H CA -1.775 54.260 56.048 -0.022 0.000 1.477 165 H CB 1.215 30.964 29.762 -0.021 0.000 1.520 165 H HN -0.009 nan 8.280 nan 0.000 0.502 166 P HA -0.062 nan 4.420 nan 0.000 0.253 166 P C 0.151 177.473 177.300 0.036 0.000 1.281 166 P CA 0.440 63.563 63.100 0.037 0.000 0.792 166 P CB 0.277 31.983 31.700 0.011 0.000 1.193 167 D N -1.825 118.604 120.400 0.049 0.000 2.339 167 D HA 0.042 4.682 4.640 -0.000 0.000 0.217 167 D C -0.034 176.278 176.300 0.019 0.000 1.050 167 D CA 0.050 54.066 54.000 0.025 0.000 0.856 167 D CB -0.327 40.487 40.800 0.023 0.000 0.922 167 D HN -0.071 nan 8.370 nan 0.000 0.518 168 T N 0.124 114.698 114.554 0.033 0.000 2.933 168 T HA 0.531 4.881 4.350 -0.000 0.000 0.305 168 T C -0.674 174.047 174.700 0.036 0.000 1.092 168 T CA -0.696 61.421 62.100 0.028 0.000 1.008 168 T CB 2.056 70.942 68.868 0.030 0.000 1.102 168 T HN -0.029 nan 8.240 nan 0.000 0.469 169 L N 2.653 123.895 121.223 0.032 0.000 2.362 169 L HA 0.624 4.964 4.340 -0.000 0.000 0.271 169 L C -0.994 175.907 176.870 0.052 0.000 1.002 169 L CA -1.187 53.678 54.840 0.042 0.000 0.818 169 L CB 1.684 43.764 42.059 0.035 0.000 1.298 169 L HN 0.249 nan 8.230 nan 0.000 0.420 170 L N 2.102 123.360 121.223 0.058 0.000 2.334 170 L HA 0.811 5.151 4.340 -0.000 0.000 0.276 170 L C -0.225 176.692 176.870 0.078 0.000 1.014 170 L CA -0.261 54.621 54.840 0.069 0.000 0.815 170 L CB 1.759 43.853 42.059 0.059 0.000 1.268 170 L HN 0.764 nan 8.230 nan 0.000 0.428 171 A N 2.885 125.760 122.820 0.091 0.000 2.475 171 A HA 0.919 5.239 4.320 -0.000 0.000 0.301 171 A C -1.185 176.463 177.584 0.107 0.000 1.059 171 A CA -0.393 51.703 52.037 0.098 0.000 0.710 171 A CB 1.948 21.001 19.000 0.088 0.000 1.288 171 A HN 0.787 nan 8.150 nan 0.000 0.408 172 A N 1.409 124.302 122.820 0.122 0.000 2.398 172 A HA 0.790 5.110 4.320 -0.000 0.000 0.301 172 A C -0.465 177.162 177.584 0.072 0.000 1.041 172 A CA -0.573 51.532 52.037 0.112 0.000 0.711 172 A CB 1.150 20.247 19.000 0.163 0.000 1.240 172 A HN 0.954 nan 8.150 nan 0.000 0.420 173 R N 1.457 121.964 120.500 0.012 0.000 2.310 173 R HA 0.610 4.950 4.340 -0.000 0.000 0.324 173 R C -0.760 175.449 176.300 -0.152 0.000 0.955 173 R CA 0.057 56.130 56.100 -0.045 0.000 0.830 173 R CB 1.140 31.439 30.300 -0.002 0.000 1.154 173 R HN 0.648 nan 8.270 nan 0.000 0.458 174 S N 2.862 118.361 115.700 -0.336 0.000 2.593 174 S HA 0.341 4.811 4.470 -0.000 0.000 0.178 174 S C 0.116 174.464 174.600 -0.420 0.000 1.114 174 S CA 0.308 58.230 58.200 -0.463 0.000 1.199 174 S CB 0.458 63.133 63.200 -0.875 0.000 1.564 174 S HN 1.023 nan 8.310 nan 0.000 0.407 175 G N 0.817 109.497 108.800 -0.200 0.000 2.192 175 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.193 175 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.193 175 G C -0.074 174.790 174.900 -0.061 0.000 0.999 175 G CA 0.145 45.182 45.100 -0.105 0.000 0.659 175 G HN 1.054 nan 8.290 nan 0.000 0.503 176 S N 0.513 116.177 115.700 -0.059 0.000 2.536 176 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 176 S C -2.997 171.604 174.600 0.002 0.000 1.134 176 S CA -0.948 57.244 58.200 -0.013 0.000 0.897 176 S CB 2.317 65.529 63.200 0.020 0.000 1.094 176 S HN 0.072 nan 8.310 nan 0.000 0.473 177 P HA 0.527 nan 4.420 nan 0.000 0.275 177 P C -1.202 176.124 177.300 0.043 0.000 1.228 177 P CA -0.364 62.760 63.100 0.039 0.000 0.786 177 P CB 0.460 32.190 31.700 0.050 0.000 0.927 178 L N 1.285 122.537 121.223 0.049 0.000 2.466 178 L HA 0.672 5.012 4.340 -0.000 0.000 0.258 178 L C -0.900 175.968 176.870 -0.003 0.000 0.973 178 L CA -1.050 53.809 54.840 0.031 0.000 0.826 178 L CB 2.533 44.620 42.059 0.047 0.000 1.372 178 L HN 0.121 nan 8.230 nan 0.000 0.409 179 V N 3.429 123.301 119.914 -0.071 0.000 2.841 179 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 179 V C -0.929 175.120 176.094 -0.075 0.000 1.090 179 V CA -0.342 61.828 62.300 -0.217 0.000 0.930 179 V CB 2.425 33.888 31.823 -0.600 0.000 1.014 179 V HN 0.577 nan 8.190 nan 0.000 0.425 180 I N 5.347 125.898 120.570 -0.032 0.000 2.385 180 I HA 0.605 4.775 4.170 -0.000 0.000 0.294 180 I C 0.829 177.049 176.117 0.173 0.000 0.988 180 I CA -0.177 61.166 61.300 0.072 0.000 1.265 180 I CB 1.684 39.708 38.000 0.039 0.000 1.388 180 I HN 0.773 nan 8.210 nan 0.000 0.480 181 G N 6.929 115.869 108.800 0.233 0.000 2.368 181 G HA2 0.628 4.588 3.960 -0.000 0.000 0.320 181 G HA3 0.628 4.588 3.960 -0.000 0.000 0.320 181 G C -0.742 174.238 174.900 0.134 0.000 1.158 181 G CA -0.549 44.651 45.100 0.167 0.000 0.912 181 G HN 0.431 nan 8.290 nan 0.000 0.456 182 L N 2.719 123.924 121.223 -0.029 0.000 2.265 182 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 182 L C 1.052 177.946 176.870 0.039 0.000 1.058 182 L CA -0.514 54.324 54.840 -0.003 0.000 0.809 182 L CB 1.397 43.427 42.059 -0.048 0.000 1.179 182 L HN 0.625 nan 8.230 nan 0.000 0.429 183 G N 3.555 112.406 108.800 0.084 0.000 2.938 183 G HA2 0.584 4.544 3.960 -0.000 0.000 0.258 183 G HA3 0.584 4.544 3.960 -0.000 0.000 0.258 183 G C -0.414 174.507 174.900 0.035 0.000 1.356 183 G CA -0.814 44.362 45.100 0.126 0.000 1.052 183 G HN 0.349 nan 8.290 nan 0.000 0.550 184 M N 1.391 121.017 119.600 0.043 0.000 2.111 184 M HA 0.330 4.809 4.480 -0.000 0.000 0.351 184 M C 1.032 177.333 176.300 0.001 0.000 1.214 184 M CA 0.243 55.551 55.300 0.013 0.000 1.120 184 M CB 0.270 32.880 32.600 0.017 0.000 1.443 184 M HN 1.211 nan 8.290 nan 0.000 0.429 185 G N 3.025 111.813 108.800 -0.020 0.000 2.153 185 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 185 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 185 G C -0.213 174.649 174.900 -0.063 0.000 0.994 185 G CA 0.752 45.833 45.100 -0.032 0.000 0.698 185 G HN 0.802 nan 8.290 nan 0.000 0.521 186 E N -1.246 118.891 120.200 -0.105 0.000 2.407 186 E HA 0.667 5.016 4.350 -0.000 0.000 0.279 186 E C -1.311 175.053 176.600 -0.394 0.000 1.012 186 E CA -1.287 54.962 56.400 -0.252 0.000 0.800 186 E CB 1.091 30.639 29.700 -0.254 0.000 1.276 186 E HN 0.038 nan 8.360 nan 0.000 0.452 187 N N 0.391 118.711 118.700 -0.632 0.000 2.357 187 N HA 0.616 5.356 4.740 -0.000 0.000 0.284 187 N C -1.598 173.410 175.510 -0.837 0.000 1.236 187 N CA -0.402 52.331 53.050 -0.528 0.000 0.774 187 N CB 1.620 39.984 38.487 -0.206 0.000 1.534 187 N HN 0.373 nan 8.380 nan 0.000 0.478 188 F N 0.178 120.135 119.950 0.012 0.000 2.650 188 F HA 0.659 5.186 4.527 0.000 0.000 0.320 188 F C -0.275 175.548 175.800 0.038 0.000 1.091 188 F CA -0.819 57.199 58.000 0.029 0.000 0.962 188 F CB 1.879 40.900 39.000 0.036 0.000 1.363 188 F HN 0.209 nan 8.300 nan 0.000 0.482 189 I N 0.753 121.468 120.570 0.241 0.000 2.827 189 I HA 0.844 5.014 4.170 -0.000 0.000 0.298 189 I C -1.690 174.502 176.117 0.125 0.000 1.235 189 I CA -0.384 61.003 61.300 0.146 0.000 1.021 189 I CB 1.816 39.875 38.000 0.098 0.000 1.259 189 I HN 0.783 nan 8.210 nan 0.000 0.427 190 A N 3.131 125.995 122.820 0.073 0.000 2.602 190 A HA 0.555 4.875 4.320 -0.000 0.000 0.290 190 A C 0.040 177.635 177.584 0.017 0.000 1.114 190 A CA 0.081 52.146 52.037 0.047 0.000 0.683 190 A CB 1.313 20.332 19.000 0.031 0.000 1.281 190 A HN 0.830 nan 8.150 nan 0.000 0.416 191 S N -0.418 115.293 115.700 0.018 0.000 2.603 191 S HA 0.212 4.682 4.470 -0.000 0.000 0.220 191 S C 0.048 174.649 174.600 0.001 0.000 0.967 191 S CA 0.887 59.095 58.200 0.014 0.000 0.920 191 S CB -0.069 63.140 63.200 0.016 0.000 0.773 191 S HN 0.724 nan 8.310 nan 0.000 0.529 192 D N 0.783 121.172 120.400 -0.017 0.000 2.977 192 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 192 D C 0.732 176.971 176.300 -0.102 0.000 1.267 192 D CA -0.272 53.714 54.000 -0.023 0.000 0.884 192 D CB 1.790 42.615 40.800 0.042 0.000 1.667 192 D HN 0.241 nan 8.370 nan 0.000 0.536 193 Q N 2.603 122.267 119.800 -0.226 0.000 2.234 193 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 193 Q C 1.468 177.328 176.000 -0.234 0.000 0.980 193 Q CA 1.172 56.668 55.803 -0.511 0.000 0.869 193 Q CB -0.096 28.110 28.738 -0.887 0.000 0.912 193 Q HN 0.560 nan 8.270 nan 0.000 0.436 194 L N 0.771 121.932 121.223 -0.102 0.000 2.127 194 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 194 L C 2.674 179.537 176.870 -0.011 0.000 1.089 194 L CA 0.931 55.748 54.840 -0.040 0.000 0.757 194 L CB -0.687 41.355 42.059 -0.028 0.000 0.899 194 L HN 0.352 nan 8.230 nan 0.000 0.434 195 A N -0.198 122.618 122.820 -0.006 0.000 2.067 195 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 195 A C 2.138 179.716 177.584 -0.010 0.000 1.158 195 A CA 1.251 53.288 52.037 0.000 0.000 0.661 195 A CB -0.352 18.651 19.000 0.004 0.000 0.801 195 A HN 0.439 nan 8.150 nan 0.000 0.452 196 L N -1.003 120.235 121.223 0.025 0.000 2.590 196 L HA 0.169 4.509 4.340 -0.000 0.000 0.227 196 L C 1.859 178.747 176.870 0.030 0.000 1.099 196 L CA -0.083 54.769 54.840 0.021 0.000 0.872 196 L CB -0.128 42.050 42.059 0.200 0.000 1.088 196 L HN 0.299 nan 8.230 nan 0.000 0.479 197 L N 0.714 121.996 121.223 0.098 0.000 2.081 197 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 197 L C -0.303 176.556 176.870 -0.017 0.000 1.080 197 L CA 1.467 56.357 54.840 0.082 0.000 0.754 197 L CB -1.703 40.401 42.059 0.075 0.000 0.893 197 L HN 0.259 nan 8.230 nan 0.000 0.433 198 P HA -0.134 nan 4.420 nan 0.000 0.221 198 P C 1.385 178.617 177.300 -0.115 0.000 1.145 198 P CA 1.279 64.336 63.100 -0.073 0.000 0.795 198 P CB 0.039 31.695 31.700 -0.074 0.000 0.775 199 V N -7.278 112.517 119.914 -0.199 0.000 3.562 199 V HA 0.348 4.468 4.120 -0.000 0.000 0.270 199 V C 0.576 176.534 176.094 -0.227 0.000 1.418 199 V CA 0.487 62.628 62.300 -0.266 0.000 1.033 199 V CB 0.345 31.828 31.823 -0.566 0.000 0.820 199 V HN 0.042 nan 8.190 nan 0.000 0.441 200 T N -0.021 114.401 114.554 -0.219 0.000 2.830 200 T HA 0.519 4.868 4.350 -0.000 0.000 0.322 200 T C -0.687 173.837 174.700 -0.292 0.000 1.501 200 T CA -0.477 61.489 62.100 -0.224 0.000 1.036 200 T CB 2.043 70.772 68.868 -0.232 0.000 1.379 200 T HN 0.127 nan 8.240 nan 0.000 0.493 201 R N 1.674 121.978 120.500 -0.326 0.000 2.508 201 R HA 0.332 4.672 4.340 -0.000 0.000 0.300 201 R C 0.313 176.293 176.300 -0.533 0.000 0.970 201 R CA -0.193 55.723 56.100 -0.307 0.000 1.102 201 R CB 0.264 30.522 30.300 -0.070 0.000 1.246 201 R HN 0.387 nan 8.270 nan 0.000 0.539 202 R N 0.486 120.550 120.500 -0.726 0.000 2.387 202 R HA 0.460 4.800 4.340 -0.000 0.000 0.314 202 R C -1.148 174.735 176.300 -0.695 0.000 0.958 202 R CA -0.400 55.411 56.100 -0.482 0.000 0.846 202 R CB 1.002 31.166 30.300 -0.226 0.000 1.147 202 R HN -0.198 nan 8.270 nan 0.000 0.447 203 F N 3.009 122.954 119.950 -0.008 0.000 2.576 203 F HA 0.533 5.060 4.527 0.000 0.000 0.313 203 F C 0.162 175.917 175.800 -0.074 0.000 1.078 203 F CA -0.808 57.127 58.000 -0.108 0.000 0.921 203 F CB 1.659 40.500 39.000 -0.265 0.000 1.232 203 F HN 0.218 nan 8.300 nan 0.000 0.459 204 I N 2.959 123.572 120.570 0.072 0.000 2.382 204 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 204 I C -1.081 175.010 176.117 -0.043 0.000 1.002 204 I CA -0.573 60.768 61.300 0.067 0.000 1.135 204 I CB 1.064 39.093 38.000 0.049 0.000 1.288 204 I HN 0.323 nan 8.210 nan 0.000 0.448 205 F N 6.279 126.278 119.950 0.082 0.000 2.438 205 F HA 0.324 4.851 4.527 -0.001 0.000 0.356 205 F C 0.503 176.321 175.800 0.030 0.000 1.099 205 F CA -0.250 57.776 58.000 0.043 0.000 1.185 205 F CB 0.533 39.543 39.000 0.017 0.000 1.115 205 F HN 0.183 nan 8.300 nan 0.000 0.526 206 L N 3.550 124.854 121.223 0.135 0.000 2.417 206 L HA 0.251 4.591 4.340 -0.000 0.000 0.268 206 L C 0.369 177.300 176.870 0.102 0.000 1.158 206 L CA -0.335 54.560 54.840 0.092 0.000 0.819 206 L CB 0.650 42.745 42.059 0.060 0.000 1.112 206 L HN 0.624 nan 8.230 nan 0.000 0.458 207 E N 0.642 120.882 120.200 0.067 0.000 2.239 207 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 207 E C -0.827 175.787 176.600 0.024 0.000 1.016 207 E CA -0.898 55.529 56.400 0.046 0.000 0.882 207 E CB 1.170 30.891 29.700 0.035 0.000 1.190 207 E HN 0.368 nan 8.360 nan 0.000 0.415 208 E N -0.114 120.092 120.200 0.010 0.000 2.480 208 E HA 0.100 4.450 4.350 -0.000 0.000 0.258 208 E C 0.524 177.121 176.600 -0.006 0.000 0.984 208 E CA 1.393 57.786 56.400 -0.010 0.000 0.930 208 E CB 0.102 29.793 29.700 -0.015 0.000 0.936 208 E HN 0.676 nan 8.360 nan 0.000 0.466 209 G N 3.831 112.621 108.800 -0.018 0.000 2.175 209 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 209 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 209 G C -0.221 174.696 174.900 0.029 0.000 0.982 209 G CA 0.024 45.124 45.100 -0.000 0.000 0.641 209 G HN 0.612 nan 8.290 nan 0.000 0.527 210 D N 0.303 120.722 120.400 0.031 0.000 2.382 210 D HA 0.567 5.207 4.640 -0.000 0.000 0.245 210 D C 0.655 177.002 176.300 0.078 0.000 1.120 210 D CA 0.344 54.376 54.000 0.054 0.000 0.890 210 D CB 0.998 41.824 40.800 0.043 0.000 1.201 210 D HN 0.336 nan 8.370 nan 0.000 0.433 211 I N 1.338 121.982 120.570 0.124 0.000 2.436 211 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 211 I C -0.323 175.914 176.117 0.200 0.000 1.010 211 I CA -0.787 60.605 61.300 0.154 0.000 1.098 211 I CB 1.890 39.990 38.000 0.166 0.000 1.266 211 I HN 0.277 nan 8.210 nan 0.000 0.434 212 A N 5.278 128.190 122.820 0.153 0.000 2.342 212 A HA 0.581 4.901 4.320 -0.000 0.000 0.323 212 A C -0.682 176.995 177.584 0.155 0.000 1.125 212 A CA -0.520 51.601 52.037 0.140 0.000 0.785 212 A CB 1.249 20.293 19.000 0.073 0.000 1.221 212 A HN 0.742 nan 8.150 nan 0.000 0.463 213 E N 2.588 122.905 120.200 0.196 0.000 2.109 213 E HA 0.552 4.902 4.350 -0.000 0.000 0.278 213 E C -1.354 175.301 176.600 0.092 0.000 0.954 213 E CA -0.299 56.193 56.400 0.154 0.000 0.779 213 E CB 0.646 30.485 29.700 0.232 0.000 1.093 213 E HN 0.590 nan 8.360 nan 0.000 0.401 214 I N 4.088 124.691 120.570 0.055 0.000 2.406 214 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 214 I C 0.388 176.506 176.117 0.002 0.000 0.999 214 I CA -0.488 60.824 61.300 0.019 0.000 1.124 214 I CB 1.929 39.934 38.000 0.008 0.000 1.289 214 I HN 0.536 nan 8.210 nan 0.000 0.441 215 T N 1.265 115.811 114.554 -0.013 0.000 2.807 215 T HA 0.461 4.811 4.350 -0.000 0.000 0.277 215 T C 1.008 175.673 174.700 -0.058 0.000 1.006 215 T CA -0.802 61.283 62.100 -0.025 0.000 1.006 215 T CB 1.477 70.339 68.868 -0.011 0.000 1.274 215 T HN 0.486 nan 8.240 nan 0.000 0.569 216 R N -0.245 120.217 120.500 -0.062 0.000 2.152 216 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 216 R C 2.082 178.339 176.300 -0.071 0.000 1.117 216 R CA 1.077 57.125 56.100 -0.086 0.000 0.981 216 R CB -0.057 30.204 30.300 -0.064 0.000 0.870 216 R HN 0.435 nan 8.270 nan 0.000 0.451 217 R N -0.290 120.183 120.500 -0.045 0.000 2.446 217 R HA 0.143 4.483 4.340 -0.000 0.000 0.254 217 R C 0.196 176.480 176.300 -0.027 0.000 0.918 217 R CA 0.298 56.378 56.100 -0.033 0.000 1.069 217 R CB 1.231 31.517 30.300 -0.022 0.000 1.194 217 R HN 0.110 nan 8.270 nan 0.000 0.534 218 S N -0.943 114.742 115.700 -0.025 0.000 2.550 218 S HA 0.551 5.021 4.470 -0.000 0.000 0.270 218 S C -0.803 173.788 174.600 -0.015 0.000 1.145 218 S CA -0.749 57.441 58.200 -0.016 0.000 0.852 218 S CB 2.732 65.930 63.200 -0.004 0.000 1.119 218 S HN -0.160 nan 8.310 nan 0.000 0.465 219 V N 2.633 122.536 119.914 -0.018 0.000 2.525 219 V HA 0.569 4.689 4.120 -0.000 0.000 0.299 219 V C -1.327 174.740 176.094 -0.044 0.000 1.034 219 V CA -0.669 61.620 62.300 -0.018 0.000 0.863 219 V CB 1.666 33.476 31.823 -0.021 0.000 0.999 219 V HN 0.935 nan 8.190 nan 0.000 0.423 220 N N 5.642 124.319 118.700 -0.040 0.000 2.354 220 N HA 0.668 5.407 4.740 -0.000 0.000 0.287 220 N C -1.049 174.263 175.510 -0.330 0.000 1.016 220 N CA -0.318 52.626 53.050 -0.177 0.000 0.871 220 N CB 2.745 41.231 38.487 -0.002 0.000 1.299 220 N HN 0.511 nan 8.380 nan 0.000 0.482 221 I N 1.708 121.930 120.570 -0.579 0.000 2.569 221 I HA 0.549 4.719 4.170 -0.000 0.000 0.296 221 I C -0.848 174.830 176.117 -0.732 0.000 1.028 221 I CA -0.706 60.345 61.300 -0.415 0.000 1.082 221 I CB 1.222 39.116 38.000 -0.177 0.000 1.264 221 I HN 0.240 nan 8.210 nan 0.000 0.429 222 F N 1.958 121.918 119.950 0.018 0.000 2.613 222 F HA 0.370 4.896 4.527 -0.001 0.000 0.314 222 F C -0.133 175.678 175.800 0.018 0.000 1.075 222 F CA -0.848 57.161 58.000 0.016 0.000 0.945 222 F CB 1.399 40.408 39.000 0.015 0.000 1.310 222 F HN 0.481 nan 8.300 nan 0.000 0.467 223 D N -0.147 120.378 120.400 0.208 0.000 2.529 223 D HA 0.208 4.848 4.640 -0.000 0.000 0.273 223 D C 0.719 177.095 176.300 0.127 0.000 1.197 223 D CA -0.635 53.443 54.000 0.131 0.000 1.070 223 D CB 0.576 41.425 40.800 0.082 0.000 1.134 223 D HN 0.529 nan 8.370 nan 0.000 0.590 224 K N -1.450 119.000 120.400 0.083 0.000 2.362 224 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 224 K C 1.330 177.961 176.600 0.051 0.000 1.046 224 K CA 1.378 57.704 56.287 0.065 0.000 0.952 224 K CB -0.290 32.242 32.500 0.054 0.000 0.753 224 K HN 0.607 nan 8.250 nan 0.000 0.466 225 T N -3.397 111.190 114.554 0.056 0.000 3.129 225 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 225 T C 1.128 175.853 174.700 0.043 0.000 1.117 225 T CA 0.453 62.578 62.100 0.042 0.000 1.034 225 T CB 0.281 69.174 68.868 0.041 0.000 0.968 225 T HN 0.336 nan 8.240 nan 0.000 0.526 226 G N 0.984 109.822 108.800 0.064 0.000 2.159 226 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.256 226 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.256 226 G C 0.284 175.297 174.900 0.188 0.000 0.977 226 G CA -0.108 45.023 45.100 0.052 0.000 0.652 226 G HN 1.226 nan 8.290 nan 0.000 0.531 227 A N -0.109 122.824 122.820 0.189 0.000 2.425 227 A HA 0.616 4.936 4.320 -0.000 0.000 0.249 227 A C 0.463 178.197 177.584 0.251 0.000 1.084 227 A CA 0.369 52.517 52.037 0.186 0.000 0.781 227 A CB 0.390 19.450 19.000 0.100 0.000 1.019 227 A HN 0.544 nan 8.150 nan 0.000 0.490 228 E N 0.501 120.806 120.200 0.175 0.000 2.338 228 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 228 E C -0.286 176.258 176.600 -0.093 0.000 1.029 228 E CA -0.247 56.103 56.400 -0.083 0.000 0.872 228 E CB 0.836 30.486 29.700 -0.082 0.000 1.015 228 E HN 0.635 nan 8.360 nan 0.000 0.417 229 V N 0.904 120.716 119.914 -0.171 0.000 2.960 229 V HA 0.636 4.756 4.120 -0.000 0.000 0.315 229 V C -0.898 175.130 176.094 -0.110 0.000 1.087 229 V CA -1.097 61.147 62.300 -0.093 0.000 0.982 229 V CB 1.822 33.615 31.823 -0.049 0.000 1.039 229 V HN 0.531 nan 8.190 nan 0.000 0.437 230 K N 2.763 123.126 120.400 -0.061 0.000 2.274 230 K HA 0.659 4.979 4.320 -0.000 0.000 0.262 230 K C -0.718 175.867 176.600 -0.026 0.000 0.961 230 K CA -0.395 55.862 56.287 -0.050 0.000 0.833 230 K CB 1.319 33.800 32.500 -0.032 0.000 1.102 230 K HN 0.813 nan 8.250 nan 0.000 0.436 231 R N 2.820 123.309 120.500 -0.019 0.000 2.686 231 R HA 0.281 4.621 4.340 -0.000 0.000 0.286 231 R C -0.973 175.343 176.300 0.026 0.000 0.969 231 R CA -1.068 55.040 56.100 0.013 0.000 0.898 231 R CB 1.667 31.981 30.300 0.023 0.000 1.183 231 R HN 0.698 nan 8.270 nan 0.000 0.456 232 Q N 2.137 121.966 119.800 0.048 0.000 2.243 232 Q HA 0.139 4.479 4.340 -0.000 0.000 0.252 232 Q C -0.730 175.320 176.000 0.084 0.000 0.909 232 Q CA -0.267 55.567 55.803 0.053 0.000 0.922 232 Q CB 0.963 29.731 28.738 0.051 0.000 1.215 232 Q HN 0.539 nan 8.270 nan 0.000 0.427 233 D N 3.791 124.231 120.400 0.066 0.000 2.264 233 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 233 D C -0.025 176.336 176.300 0.102 0.000 1.070 233 D CA -0.435 53.615 54.000 0.084 0.000 0.912 233 D CB 1.053 41.875 40.800 0.037 0.000 1.193 233 D HN 0.636 nan 8.370 nan 0.000 0.427 234 I N -3.036 117.626 120.570 0.154 0.000 2.865 234 I HA 0.537 4.707 4.170 -0.000 0.000 0.302 234 I C -1.050 175.160 176.117 0.155 0.000 1.140 234 I CA -1.263 60.132 61.300 0.159 0.000 1.021 234 I CB 2.475 40.604 38.000 0.215 0.000 1.233 234 I HN 0.248 nan 8.210 nan 0.000 0.427 235 E N 3.498 123.765 120.200 0.111 0.000 2.174 235 E HA 0.367 4.717 4.350 -0.000 0.000 0.282 235 E C -0.744 175.947 176.600 0.150 0.000 0.992 235 E CA -0.348 56.102 56.400 0.085 0.000 0.803 235 E CB 1.491 31.213 29.700 0.037 0.000 1.090 235 E HN 0.688 nan 8.360 nan 0.000 0.396 236 S N 3.480 119.312 115.700 0.220 0.000 2.562 236 S HA 0.198 4.668 4.470 -0.000 0.000 0.275 236 S C 0.101 174.790 174.600 0.147 0.000 1.281 236 S CA -0.506 57.849 58.200 0.258 0.000 1.045 236 S CB 0.274 63.753 63.200 0.464 0.000 0.962 236 S HN 0.635 nan 8.310 nan 0.000 0.503 237 N N 4.234 122.998 118.700 0.108 0.000 2.238 237 N HA 0.226 4.966 4.740 -0.000 0.000 0.222 237 N C -0.329 175.215 175.510 0.056 0.000 1.133 237 N CA -0.257 52.833 53.050 0.067 0.000 0.854 237 N CB -0.163 38.352 38.487 0.046 0.000 1.041 237 N HN 0.430 nan 8.380 nan 0.000 0.510 238 L N 0.280 121.547 121.223 0.073 0.000 2.395 238 L HA 0.295 4.635 4.340 -0.000 0.000 0.269 238 L C 0.299 177.194 176.870 0.042 0.000 1.133 238 L CA -0.460 54.409 54.840 0.048 0.000 0.812 238 L CB 0.746 42.834 42.059 0.048 0.000 1.125 238 L HN 0.135 nan 8.230 nan 0.000 0.452 239 Q N 0.000 119.811 119.800 0.019 0.000 2.315 239 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 239 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 239 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 239 Q HN 0.000 nan 8.270 nan 0.000 0.481