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 2qbi_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 E N 3.294 123.480 120.200 -0.023 0.000 2.210 2 E HA 0.631 4.981 4.350 -0.000 0.000 0.266 2 E C -1.649 174.906 176.600 -0.075 0.000 0.883 2 E CA -0.359 56.014 56.400 -0.045 0.000 0.761 2 E CB 2.027 31.710 29.700 -0.028 0.000 1.156 2 E HN 0.677 nan 8.360 nan 0.000 0.412 3 L N 3.723 124.882 121.223 -0.106 0.000 2.319 3 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 3 L C -0.438 176.378 176.870 -0.090 0.000 1.005 3 L CA -0.917 53.846 54.840 -0.129 0.000 0.828 3 L CB 1.653 43.580 42.059 -0.221 0.000 1.227 3 L HN 0.275 nan 8.230 nan 0.000 0.415 4 V N 5.348 125.221 119.914 -0.069 0.000 2.493 4 V HA -0.062 4.058 4.120 -0.000 0.000 0.292 4 V C 1.511 177.573 176.094 -0.053 0.000 1.016 4 V CA -0.015 62.254 62.300 -0.052 0.000 1.097 4 V CB 0.879 32.678 31.823 -0.040 0.000 0.947 4 V HN 0.592 nan 8.190 nan 0.000 0.479 5 L N 5.614 126.808 121.223 -0.047 0.000 2.855 5 L HA 0.031 4.371 4.340 -0.000 0.000 0.257 5 L C 1.675 178.522 176.870 -0.038 0.000 1.206 5 L CA 0.585 55.399 54.840 -0.043 0.000 1.042 5 L CB -1.029 41.007 42.059 -0.038 0.000 1.321 5 L HN 0.901 nan 8.230 nan 0.000 0.417 6 K N 0.630 121.007 120.400 -0.037 0.000 1.721 6 K HA -0.387 3.933 4.320 -0.000 0.000 0.121 6 K C 1.186 177.766 176.600 -0.034 0.000 1.152 6 K CA 2.453 58.719 56.287 -0.034 0.000 0.360 6 K CB -0.996 31.485 32.500 -0.033 0.000 0.626 6 K HN 0.564 nan 8.250 nan 0.000 0.878 7 D N 0.311 120.687 120.400 -0.040 0.000 2.230 7 D HA -0.236 4.404 4.640 -0.000 0.000 0.189 7 D C 1.722 178.001 176.300 -0.036 0.000 1.006 7 D CA 2.844 56.819 54.000 -0.041 0.000 0.853 7 D CB -1.132 39.635 40.800 -0.054 0.000 0.959 7 D HN 0.630 nan 8.370 nan 0.000 0.449 8 A N -0.562 122.237 122.820 -0.037 0.000 1.986 8 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 8 A C 1.487 179.054 177.584 -0.027 0.000 1.171 8 A CA 2.387 54.405 52.037 -0.031 0.000 0.640 8 A CB -0.903 18.079 19.000 -0.030 0.000 0.811 8 A HN 0.334 nan 8.150 nan 0.000 0.451 9 Q N -1.723 118.059 119.800 -0.029 0.000 2.481 9 Q HA -0.144 4.196 4.340 -0.000 0.000 0.272 9 Q C 0.620 176.605 176.000 -0.025 0.000 1.157 9 Q CA 0.875 56.663 55.803 -0.027 0.000 0.935 9 Q CB -2.127 26.597 28.738 -0.023 0.000 1.338 9 Q HN 0.552 nan 8.270 nan 0.000 0.494 10 S N -1.163 114.521 115.700 -0.027 0.000 2.597 10 S HA 0.594 5.064 4.470 -0.000 0.000 0.224 10 S C 0.666 175.249 174.600 -0.028 0.000 0.955 10 S CA 0.234 58.419 58.200 -0.025 0.000 0.933 10 S CB 0.321 63.507 63.200 -0.023 0.000 0.788 10 S HN 0.945 nan 8.310 nan 0.000 0.488 11 A N 1.041 123.841 122.820 -0.033 0.000 6.366 11 A HA -0.111 4.209 4.320 -0.000 0.000 0.248 11 A C 0.434 177.989 177.584 -0.049 0.000 2.181 11 A CA 0.583 52.596 52.037 -0.040 0.000 0.702 11 A CB -1.166 17.815 19.000 -0.031 0.000 1.003 11 A HN 0.395 nan 8.150 nan 0.000 0.367 12 L N -2.337 118.852 121.223 -0.057 0.000 1.998 12 L HA 0.257 4.597 4.340 -0.000 0.000 0.194 12 L C 0.851 177.688 176.870 -0.055 0.000 1.198 12 L CA 2.312 57.111 54.840 -0.068 0.000 1.134 12 L CB -0.917 41.072 42.059 -0.116 0.000 2.366 12 L HN 1.810 nan 8.230 nan 0.000 0.504 13 T N 0.771 115.292 114.554 -0.055 0.000 2.995 13 T HA -0.047 4.303 4.350 -0.000 0.000 0.456 13 T C -0.112 174.578 174.700 -0.016 0.000 0.777 13 T CA 0.719 62.802 62.100 -0.028 0.000 2.404 13 T CB -1.977 66.883 68.868 -0.013 0.000 1.682 13 T HN 0.374 nan 8.240 nan 0.000 0.624 14 V N -1.500 118.402 119.914 -0.020 0.000 3.302 14 V HA 0.936 5.056 4.120 -0.000 0.000 0.304 14 V C 0.819 177.005 176.094 0.154 0.000 1.209 14 V CA -0.735 61.600 62.300 0.058 0.000 1.032 14 V CB 1.990 33.765 31.823 -0.079 0.000 1.219 14 V HN 0.646 nan 8.190 nan 0.000 0.469 15 S N -0.506 115.366 115.700 0.287 0.000 2.474 15 S HA 0.171 4.641 4.470 -0.000 0.000 0.276 15 S C 0.817 175.547 174.600 0.217 0.000 1.227 15 S CA 0.094 58.410 58.200 0.193 0.000 1.050 15 S CB 0.184 63.452 63.200 0.112 0.000 0.939 15 S HN 0.966 nan 8.310 nan 0.000 0.490 16 E N 3.037 123.313 120.200 0.127 0.000 2.472 16 E HA -0.076 4.274 4.350 -0.000 0.000 0.200 16 E C 0.859 177.500 176.600 0.068 0.000 1.046 16 E CA 1.060 57.525 56.400 0.108 0.000 0.871 16 E CB 0.102 29.842 29.700 0.066 0.000 0.806 16 E HN 0.773 nan 8.360 nan 0.000 0.533 17 T N -1.266 113.308 114.554 0.034 0.000 3.044 17 T HA -0.068 4.282 4.350 -0.000 0.000 0.255 17 T C 1.751 176.400 174.700 -0.085 0.000 1.073 17 T CA 1.131 63.221 62.100 -0.016 0.000 1.125 17 T CB 0.202 69.057 68.868 -0.021 0.000 0.908 17 T HN 0.252 nan 8.240 nan 0.000 0.480 18 T N -1.179 113.278 114.554 -0.161 0.000 3.069 18 T HA 0.318 4.668 4.350 -0.000 0.000 0.252 18 T C 0.560 174.787 174.700 -0.788 0.000 1.053 18 T CA -0.231 61.595 62.100 -0.456 0.000 0.964 18 T CB -0.286 68.229 68.868 -0.588 0.000 1.005 18 T HN 0.257 nan 8.240 nan 0.000 0.532 19 F N -0.425 119.522 119.950 -0.005 0.000 3.031 19 F HA 0.511 5.038 4.527 -0.000 0.000 0.365 19 F C 1.862 177.665 175.800 0.004 0.000 1.128 19 F CA -0.587 57.412 58.000 -0.002 0.000 1.068 19 F CB 0.459 39.456 39.000 -0.005 0.000 1.280 19 F HN 0.260 nan 8.300 nan 0.000 0.529 20 G N -0.342 108.537 108.800 0.131 0.000 2.747 20 G HA2 0.076 4.036 3.960 -0.000 0.000 0.202 20 G HA3 0.076 4.036 3.960 -0.000 0.000 0.202 20 G C 0.557 175.493 174.900 0.059 0.000 1.090 20 G CA -0.270 44.885 45.100 0.091 0.000 0.779 20 G HN 0.020 nan 8.290 nan 0.000 0.535 21 R N 1.944 122.463 120.500 0.033 0.000 2.503 21 R HA -0.025 4.315 4.340 -0.000 0.000 0.271 21 R C -0.456 175.878 176.300 0.057 0.000 0.960 21 R CA 0.645 56.760 56.100 0.024 0.000 1.104 21 R CB -0.075 30.221 30.300 -0.007 0.000 0.879 21 R HN 0.429 nan 8.270 nan 0.000 0.420 22 D N 3.071 123.505 120.400 0.058 0.000 2.329 22 D HA 0.119 4.759 4.640 -0.000 0.000 0.246 22 D C -0.321 176.066 176.300 0.145 0.000 1.111 22 D CA -0.525 53.532 54.000 0.095 0.000 0.941 22 D CB 0.266 41.108 40.800 0.070 0.000 1.169 22 D HN 0.339 nan 8.370 nan 0.000 0.441 23 F N 0.794 120.745 119.950 0.001 0.000 2.529 23 F HA 0.115 4.642 4.527 -0.000 0.000 0.365 23 F C 0.685 176.487 175.800 0.003 0.000 1.102 23 F CA -0.147 57.854 58.000 0.002 0.000 1.271 23 F CB 0.261 39.265 39.000 0.007 0.000 1.120 23 F HN 0.455 nan 8.300 nan 0.000 0.579 24 N N 4.273 122.634 118.700 -0.566 0.000 2.696 24 N HA 0.044 4.784 4.740 -0.000 0.000 0.308 24 N C 1.037 176.155 175.510 -0.653 0.000 1.915 24 N CA -0.083 52.709 53.050 -0.429 0.000 0.906 24 N CB 0.110 38.456 38.487 -0.235 0.000 1.284 24 N HN 0.884 nan 8.380 nan 0.000 0.488 25 E N 1.169 120.806 120.200 -0.939 0.000 2.240 25 E HA -0.374 3.976 4.350 -0.000 0.000 0.236 25 E C 1.697 178.144 176.600 -0.255 0.000 1.085 25 E CA 2.512 58.535 56.400 -0.629 0.000 0.979 25 E CB -0.084 29.536 29.700 -0.134 0.000 0.845 25 E HN 0.622 nan 8.360 nan 0.000 0.483 26 A N 0.582 123.305 122.820 -0.162 0.000 1.870 26 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 26 A C 2.180 179.753 177.584 -0.019 0.000 1.224 26 A CA 2.099 54.096 52.037 -0.066 0.000 0.650 26 A CB -1.187 17.775 19.000 -0.064 0.000 0.836 26 A HN 0.441 nan 8.150 nan 0.000 0.454 27 L N 0.432 121.605 121.223 -0.083 0.000 1.941 27 L HA -0.236 4.104 4.340 -0.000 0.000 0.224 27 L C 2.621 179.469 176.870 -0.038 0.000 1.081 27 L CA 3.166 57.970 54.840 -0.060 0.000 0.784 27 L CB -1.002 40.998 42.059 -0.098 0.000 0.894 27 L HN 0.606 nan 8.230 nan 0.000 0.436 28 V N -2.113 117.739 119.914 -0.103 0.000 2.363 28 V HA -0.399 3.721 4.120 -0.000 0.000 0.254 28 V C 2.487 178.594 176.094 0.022 0.000 1.074 28 V CA 2.471 64.742 62.300 -0.048 0.000 1.069 28 V CB -1.711 30.064 31.823 -0.079 0.000 0.659 28 V HN 0.838 nan 8.190 nan 0.000 0.455 29 H N 0.833 119.876 119.070 -0.045 0.000 2.293 29 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 29 H C 2.293 177.633 175.328 0.020 0.000 1.082 29 H CA 2.361 58.411 56.048 0.004 0.000 1.308 29 H CB -0.321 29.437 29.762 -0.006 0.000 1.375 29 H HN 0.578 nan 8.280 nan 0.000 0.495 30 Q N 0.230 120.070 119.800 0.067 0.000 2.557 30 Q HA -0.045 4.295 4.340 -0.000 0.000 0.217 30 Q C 0.832 176.833 176.000 0.002 0.000 0.978 30 Q CA 0.769 56.587 55.803 0.025 0.000 0.950 30 Q CB 0.261 29.042 28.738 0.070 0.000 0.991 30 Q HN 0.478 nan 8.270 nan 0.000 0.533 31 V N -1.165 118.750 119.914 0.000 0.000 3.013 31 V HA -0.090 4.030 4.120 -0.000 0.000 0.238 31 V C 2.052 178.186 176.094 0.067 0.000 1.161 31 V CA 0.960 63.295 62.300 0.058 0.000 1.170 31 V CB 0.472 32.343 31.823 0.079 0.000 0.917 31 V HN 0.362 nan 8.190 nan 0.000 0.478 32 V N -1.203 118.712 119.914 0.002 0.000 2.343 32 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 32 V C 2.149 178.252 176.094 0.016 0.000 1.051 32 V CA 2.086 64.393 62.300 0.013 0.000 1.036 32 V CB -1.023 30.787 31.823 -0.022 0.000 0.654 32 V HN 0.289 nan 8.190 nan 0.000 0.451 33 V N 1.029 120.881 119.914 -0.104 0.000 2.453 33 V HA -0.035 4.085 4.120 -0.000 0.000 0.247 33 V C 3.074 179.165 176.094 -0.005 0.000 1.048 33 V CA 1.755 64.004 62.300 -0.085 0.000 1.049 33 V CB -1.090 30.623 31.823 -0.184 0.000 0.672 33 V HN 0.630 nan 8.190 nan 0.000 0.457 34 A N -1.238 121.590 122.820 0.014 0.000 2.019 34 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 34 A C 2.095 179.713 177.584 0.057 0.000 1.164 34 A CA 1.877 53.935 52.037 0.035 0.000 0.644 34 A CB -0.600 18.430 19.000 0.050 0.000 0.805 34 A HN 0.648 nan 8.150 nan 0.000 0.449 35 Y N -0.534 119.759 120.300 -0.011 0.000 2.476 35 Y HA 0.295 4.845 4.550 -0.000 0.000 0.283 35 Y C 2.485 178.379 175.900 -0.009 0.000 1.109 35 Y CA 0.300 58.400 58.100 -0.000 0.000 1.246 35 Y CB -0.175 38.300 38.460 0.025 0.000 1.068 35 Y HN 0.302 nan 8.280 nan 0.000 0.552 36 A N 1.090 123.986 122.820 0.126 0.000 1.865 36 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 36 A C 1.833 179.401 177.584 -0.027 0.000 1.191 36 A CA 1.303 53.374 52.037 0.058 0.000 0.623 36 A CB -1.433 17.580 19.000 0.022 0.000 0.826 36 A HN 0.432 nan 8.150 nan 0.000 0.444 37 A N -2.952 119.845 122.820 -0.039 0.000 2.267 37 A HA 0.452 4.772 4.320 -0.000 0.000 0.276 37 A C 2.008 179.528 177.584 -0.106 0.000 1.336 37 A CA 0.593 52.596 52.037 -0.057 0.000 0.815 37 A CB -0.966 18.039 19.000 0.007 0.000 1.256 37 A HN 2.095 nan 8.150 nan 0.000 0.512 38 G N -2.115 106.639 108.800 -0.075 0.000 2.480 38 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.246 38 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.246 38 G C 1.268 176.083 174.900 -0.141 0.000 1.073 38 G CA 1.547 46.575 45.100 -0.120 0.000 0.643 38 G HN 2.001 nan 8.290 nan 0.000 0.525 39 A N -0.029 122.696 122.820 -0.158 0.000 2.238 39 A HA 0.486 4.806 4.320 -0.000 0.000 0.210 39 A C 1.419 178.948 177.584 -0.091 0.000 1.179 39 A CA 0.588 52.550 52.037 -0.124 0.000 0.827 39 A CB 0.028 18.965 19.000 -0.106 0.000 0.856 39 A HN 0.294 nan 8.150 nan 0.000 0.488 40 R N 1.153 121.586 120.500 -0.112 0.000 2.347 40 R HA 0.158 4.498 4.340 -0.000 0.000 0.304 40 R C -0.261 176.000 176.300 -0.064 0.000 1.072 40 R CA 0.067 56.070 56.100 -0.161 0.000 0.980 40 R CB 0.456 30.510 30.300 -0.409 0.000 0.986 40 R HN 0.623 nan 8.270 nan 0.000 0.448 41 Q N 1.987 121.758 119.800 -0.048 0.000 2.290 41 Q HA 0.306 4.646 4.340 -0.000 0.000 0.259 41 Q C 0.654 176.680 176.000 0.043 0.000 0.941 41 Q CA -0.405 55.401 55.803 0.005 0.000 0.912 41 Q CB 1.469 30.204 28.738 -0.005 0.000 1.244 41 Q HN 0.770 nan 8.270 nan 0.000 0.441 42 G N 2.068 110.918 108.800 0.083 0.000 2.887 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.189 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.189 42 G C 0.051 174.988 174.900 0.063 0.000 1.467 42 G CA 1.025 46.187 45.100 0.103 0.000 0.818 42 G HN 1.356 nan 8.290 nan 0.000 0.641 43 T N -1.473 113.105 114.554 0.039 0.000 2.964 43 T HA -0.156 4.194 4.350 -0.000 0.000 0.458 43 T C -0.095 174.624 174.700 0.031 0.000 0.776 43 T CA 0.947 63.063 62.100 0.027 0.000 2.376 43 T CB -1.397 67.482 68.868 0.019 0.000 1.655 43 T HN 0.651 nan 8.240 nan 0.000 0.574 44 R N 1.385 121.904 120.500 0.031 0.000 2.686 44 R HA 0.848 5.188 4.340 -0.000 0.000 0.286 44 R C 0.981 177.296 176.300 0.024 0.000 0.969 44 R CA -0.198 55.921 56.100 0.032 0.000 0.898 44 R CB 1.937 32.262 30.300 0.042 0.000 1.183 44 R HN 0.662 nan 8.270 nan 0.000 0.456 45 A N 1.990 124.823 122.820 0.022 0.000 3.894 45 A HA 0.164 4.484 4.320 -0.000 0.000 0.155 45 A C -0.558 177.038 177.584 0.019 0.000 1.539 45 A CA 0.477 52.524 52.037 0.018 0.000 1.073 45 A CB -0.190 18.820 19.000 0.016 0.000 1.250 45 A HN 0.625 nan 8.150 nan 0.000 0.538 46 Q N -1.393 118.418 119.800 0.018 0.000 3.177 46 Q HA -0.097 4.243 4.340 -0.000 0.000 0.038 46 Q C -1.313 174.694 176.000 0.011 0.000 1.678 46 Q CA 1.012 56.827 55.803 0.019 0.000 0.268 46 Q CB -0.990 27.766 28.738 0.031 0.000 0.584 46 Q HN 0.704 nan 8.270 nan 0.000 0.322 47 K N 1.417 121.819 120.400 0.003 0.000 2.613 47 K HA 0.371 4.691 4.320 -0.000 0.000 0.248 47 K C 0.300 176.889 176.600 -0.018 0.000 0.959 47 K CA -0.212 56.072 56.287 -0.005 0.000 0.855 47 K CB 1.733 34.229 32.500 -0.006 0.000 1.143 47 K HN 0.745 nan 8.250 nan 0.000 0.437 48 T N -0.562 113.978 114.554 -0.024 0.000 2.663 48 T HA -0.036 4.314 4.350 -0.000 0.000 0.325 48 T C 1.176 175.843 174.700 -0.056 0.000 1.059 48 T CA -0.113 61.959 62.100 -0.048 0.000 1.039 48 T CB 0.484 69.326 68.868 -0.045 0.000 0.996 48 T HN 0.750 nan 8.240 nan 0.000 0.539 49 R N 0.412 120.863 120.500 -0.081 0.000 2.395 49 R HA 0.202 4.542 4.340 -0.000 0.000 0.203 49 R C 1.772 178.027 176.300 -0.074 0.000 1.076 49 R CA 0.786 56.834 56.100 -0.088 0.000 1.059 49 R CB -0.732 29.494 30.300 -0.123 0.000 0.860 49 R HN 0.612 nan 8.270 nan 0.000 0.476 50 A N 1.658 124.444 122.820 -0.057 0.000 1.909 50 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 50 A C 1.845 179.408 177.584 -0.034 0.000 1.247 50 A CA 0.139 52.149 52.037 -0.045 0.000 0.660 50 A CB 0.032 19.011 19.000 -0.036 0.000 0.910 50 A HN 0.271 nan 8.150 nan 0.000 0.465 51 E N 0.815 120.998 120.200 -0.027 0.000 2.038 51 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 51 E C 0.588 177.176 176.600 -0.020 0.000 1.000 51 E CA 0.846 57.234 56.400 -0.019 0.000 0.803 51 E CB -1.195 28.497 29.700 -0.014 0.000 0.750 51 E HN 0.262 nan 8.360 nan 0.000 0.448 52 V N 3.414 123.314 119.914 -0.023 0.000 2.901 52 V HA -0.146 3.974 4.120 -0.000 0.000 0.290 52 V C 0.759 176.841 176.094 -0.019 0.000 1.326 52 V CA 1.387 63.674 62.300 -0.021 0.000 1.395 52 V CB -0.545 31.261 31.823 -0.028 0.000 0.849 52 V HN 0.355 nan 8.190 nan 0.000 0.504 53 T N 2.934 117.481 114.554 -0.012 0.000 2.978 53 T HA 0.574 4.924 4.350 -0.000 0.000 0.278 53 T C 0.374 175.068 174.700 -0.011 0.000 0.945 53 T CA 0.139 62.233 62.100 -0.010 0.000 1.070 53 T CB 0.457 69.322 68.868 -0.006 0.000 0.948 53 T HN 1.180 nan 8.240 nan 0.000 0.617 54 G N 0.958 109.748 108.800 -0.017 0.000 2.749 54 G HA2 0.599 4.559 3.960 -0.000 0.000 0.300 54 G HA3 0.599 4.559 3.960 -0.000 0.000 0.300 54 G C -1.271 173.616 174.900 -0.022 0.000 1.352 54 G CA -0.878 44.211 45.100 -0.018 0.000 0.789 54 G HN 0.653 nan 8.290 nan 0.000 0.509 55 S N -1.337 114.349 115.700 -0.024 0.000 2.525 55 S HA 0.536 5.006 4.470 -0.000 0.000 0.290 55 S C 1.483 176.059 174.600 -0.040 0.000 1.152 55 S CA 0.428 58.613 58.200 -0.024 0.000 1.072 55 S CB 1.226 64.417 63.200 -0.015 0.000 1.027 55 S HN 1.407 nan 8.310 nan 0.000 0.500 56 G N 2.736 111.516 108.800 -0.034 0.000 2.559 56 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 56 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 56 G C 0.587 175.461 174.900 -0.044 0.000 1.126 56 G CA 0.090 45.164 45.100 -0.042 0.000 0.778 56 G HN 0.741 nan 8.290 nan 0.000 0.543 57 K N 0.580 120.961 120.400 -0.030 0.000 2.485 57 K HA 0.088 4.408 4.320 -0.000 0.000 0.277 57 K C -0.594 175.965 176.600 -0.069 0.000 0.990 57 K CA 0.197 56.473 56.287 -0.019 0.000 0.994 57 K CB 0.256 32.754 32.500 -0.003 0.000 0.906 57 K HN -0.073 nan 8.250 nan 0.000 0.488 58 K N 5.420 125.775 120.400 -0.075 0.000 2.389 58 K HA 0.291 4.611 4.320 -0.000 0.000 0.261 58 K C -2.599 173.867 176.600 -0.224 0.000 1.014 58 K CA -2.019 54.109 56.287 -0.266 0.000 0.920 58 K CB 1.454 33.675 32.500 -0.464 0.000 1.149 58 K HN 0.347 nan 8.250 nan 0.000 0.444 59 P HA -0.040 nan 4.420 nan 0.000 0.257 59 P C -0.611 176.660 177.300 -0.048 0.000 1.227 59 P CA 0.156 63.234 63.100 -0.038 0.000 0.981 59 P CB 0.081 31.788 31.700 0.012 0.000 1.044 60 W N 2.104 123.426 121.300 0.036 0.000 1.931 60 W HA 0.349 5.009 4.660 -0.000 0.000 0.642 60 W C 0.796 177.334 176.519 0.032 0.000 1.377 60 W CA -0.745 56.618 57.345 0.030 0.000 1.021 60 W CB 0.496 29.964 29.460 0.013 0.000 3.491 60 W HN -0.046 nan 8.180 nan 0.000 0.756 61 R N 0.802 121.555 120.500 0.421 0.000 3.701 61 R HA -0.200 4.140 4.340 -0.000 0.000 0.350 61 R C 0.929 177.300 176.300 0.117 0.000 1.134 61 R CA 0.904 57.099 56.100 0.158 0.000 0.884 61 R CB -2.277 28.112 30.300 0.147 0.000 1.505 61 R HN 0.714 nan 8.270 nan 0.000 0.500 62 Q N 0.853 120.678 119.800 0.041 0.000 2.310 62 Q HA -0.265 4.075 4.340 -0.000 0.000 0.223 62 Q C -0.255 175.761 176.000 0.027 0.000 1.090 62 Q CA 2.744 58.494 55.803 -0.089 0.000 0.968 62 Q CB 0.007 28.326 28.738 -0.699 0.000 1.059 62 Q HN 0.528 nan 8.270 nan 0.000 0.497 63 K N -1.418 118.949 120.400 -0.054 0.000 2.118 63 K HA 0.458 4.778 4.320 -0.000 0.000 0.254 63 K C 0.432 177.035 176.600 0.004 0.000 0.961 63 K CA 0.021 56.300 56.287 -0.014 0.000 0.876 63 K CB 1.631 34.106 32.500 -0.042 0.000 1.077 63 K HN 0.560 nan 8.250 nan 0.000 0.440 64 G N 0.692 109.502 108.800 0.017 0.000 3.211 64 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.206 64 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.206 64 G C 0.463 175.383 174.900 0.034 0.000 1.418 64 G CA 0.166 45.278 45.100 0.019 0.000 0.958 64 G HN 0.663 nan 8.290 nan 0.000 0.567 65 T N 1.244 115.830 114.554 0.053 0.000 2.802 65 T HA 0.486 4.836 4.350 -0.000 0.000 0.305 65 T C 1.827 176.563 174.700 0.060 0.000 1.053 65 T CA 0.938 63.075 62.100 0.061 0.000 1.058 65 T CB 0.940 69.861 68.868 0.088 0.000 0.988 65 T HN 1.255 nan 8.240 nan 0.000 0.539 66 G N 2.645 111.474 108.800 0.049 0.000 2.396 66 G HA2 0.016 3.976 3.960 -0.000 0.000 0.214 66 G HA3 0.016 3.976 3.960 -0.000 0.000 0.214 66 G C 0.704 175.634 174.900 0.050 0.000 1.166 66 G CA 0.380 45.505 45.100 0.042 0.000 0.793 66 G HN 0.983 nan 8.290 nan 0.000 0.533 67 R N 0.490 121.023 120.500 0.055 0.000 2.873 67 R HA 0.474 4.814 4.340 -0.000 0.000 0.267 67 R C 0.704 177.061 176.300 0.095 0.000 1.009 67 R CA 0.229 56.364 56.100 0.057 0.000 1.152 67 R CB 0.268 30.600 30.300 0.054 0.000 1.047 67 R HN 0.153 nan 8.270 nan 0.000 0.470 68 A N 1.663 124.542 122.820 0.098 0.000 2.251 68 A HA 0.120 4.440 4.320 -0.000 0.000 0.277 68 A C 1.122 178.826 177.584 0.200 0.000 1.313 68 A CA -0.131 51.987 52.037 0.136 0.000 0.813 68 A CB -0.032 19.046 19.000 0.130 0.000 1.210 68 A HN 0.832 nan 8.150 nan 0.000 0.509 69 R N 0.427 121.053 120.500 0.210 0.000 2.223 69 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 69 R C 0.971 177.342 176.300 0.118 0.000 1.105 69 R CA 1.947 58.193 56.100 0.244 0.000 0.880 69 R CB -2.088 28.312 30.300 0.166 0.000 0.853 69 R HN 1.738 nan 8.270 nan 0.000 0.429 70 S N -2.300 113.418 115.700 0.030 0.000 3.432 70 S HA -0.081 4.389 4.470 -0.000 0.000 0.521 70 S C 0.536 174.645 174.600 -0.820 0.000 0.696 70 S CA 0.498 58.610 58.200 -0.146 0.000 1.382 70 S CB -1.547 61.783 63.200 0.216 0.000 0.981 70 S HN 0.728 nan 8.310 nan 0.000 0.813 71 G N 0.497 108.779 108.800 -0.864 0.000 3.228 71 G HA2 0.523 4.483 3.960 -0.000 0.000 0.245 71 G HA3 0.523 4.483 3.960 -0.000 0.000 0.245 71 G C 0.048 174.526 174.900 -0.704 0.000 1.051 71 G CA 0.419 44.920 45.100 -1.000 0.000 0.809 71 G HN 1.973 nan 8.290 nan 0.000 0.531 72 S N -0.770 114.515 115.700 -0.691 0.000 2.604 72 S HA 0.177 4.647 4.470 -0.000 0.000 0.296 72 S C -0.758 173.492 174.600 -0.584 0.000 1.097 72 S CA -0.675 57.217 58.200 -0.514 0.000 0.883 72 S CB 0.744 63.705 63.200 -0.398 0.000 1.081 72 S HN 0.291 nan 8.310 nan 0.000 0.448 73 I N 3.897 124.282 120.570 -0.308 0.000 3.648 73 I HA 0.350 4.520 4.170 -0.000 0.000 0.305 73 I C 0.353 176.387 176.117 -0.139 0.000 1.345 73 I CA 0.358 61.572 61.300 -0.144 0.000 1.325 73 I CB -0.741 37.259 38.000 -0.001 0.000 1.188 73 I HN 0.650 nan 8.210 nan 0.000 0.460 74 K N -0.104 120.127 120.400 -0.281 0.000 2.603 74 K HA 0.190 4.510 4.320 -0.000 0.000 0.202 74 K C 0.388 176.842 176.600 -0.243 0.000 1.279 74 K CA -0.169 56.007 56.287 -0.185 0.000 1.056 74 K CB 0.831 33.237 32.500 -0.156 0.000 1.062 74 K HN 0.086 nan 8.250 nan 0.000 0.606 75 S N 3.100 118.521 115.700 -0.465 0.000 2.509 75 S HA 0.049 4.519 4.470 -0.000 0.000 0.287 75 S C -1.770 172.766 174.600 -0.107 0.000 1.248 75 S CA -0.964 56.962 58.200 -0.457 0.000 1.089 75 S CB 0.632 63.177 63.200 -1.091 0.000 0.900 75 S HN 0.036 nan 8.310 nan 0.000 0.496 76 P HA -0.151 nan 4.420 nan 0.000 0.219 76 P C 0.784 178.118 177.300 0.058 0.000 1.144 76 P CA 1.196 64.275 63.100 -0.036 0.000 0.806 76 P CB 0.051 31.689 31.700 -0.103 0.000 0.771 77 I N -3.926 116.731 120.570 0.146 0.000 2.480 77 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 77 I C 1.766 178.091 176.117 0.346 0.000 1.124 77 I CA 0.242 61.688 61.300 0.243 0.000 1.444 77 I CB -0.533 37.667 38.000 0.333 0.000 1.098 77 I HN -0.013 nan 8.210 nan 0.000 0.428 78 W N 2.100 123.367 121.300 -0.054 0.000 2.055 78 W HA -0.064 4.596 4.660 -0.000 0.000 0.356 78 W C 1.960 178.454 176.519 -0.042 0.000 1.331 78 W CA -0.405 56.909 57.345 -0.051 0.000 1.364 78 W CB 0.360 29.783 29.460 -0.063 0.000 1.274 78 W HN 0.119 nan 8.180 nan 0.000 0.645 79 R N 0.778 121.335 120.500 0.094 0.000 1.860 79 R HA -0.113 4.227 4.340 -0.000 0.000 0.139 79 R C 0.833 177.172 176.300 0.065 0.000 0.745 79 R CA 1.436 57.555 56.100 0.032 0.000 1.556 79 R CB -0.953 29.332 30.300 -0.024 0.000 0.584 79 R HN 0.459 nan 8.270 nan 0.000 0.653 80 S N -0.321 115.411 115.700 0.053 0.000 2.533 80 S HA 0.408 4.878 4.470 -0.000 0.000 0.282 80 S C 0.063 174.695 174.600 0.053 0.000 1.304 80 S CA -0.137 58.089 58.200 0.043 0.000 1.063 80 S CB 0.987 64.204 63.200 0.029 0.000 0.881 80 S HN 0.943 nan 8.310 nan 0.000 0.493 81 G N 1.735 110.554 108.800 0.032 0.000 3.402 81 G HA2 0.446 4.406 3.960 -0.000 0.000 0.686 81 G HA3 0.446 4.406 3.960 -0.000 0.000 0.686 81 G C 0.086 174.994 174.900 0.013 0.000 0.983 81 G CA -0.337 44.772 45.100 0.016 0.000 0.821 81 G HN 1.736 nan 8.290 nan 0.000 0.500 82 G N -0.454 108.341 108.800 -0.008 0.000 3.262 82 G HA2 0.688 4.648 3.960 -0.000 0.000 0.148 82 G HA3 0.688 4.648 3.960 -0.000 0.000 0.148 82 G C 0.320 175.192 174.900 -0.047 0.000 1.197 82 G CA 1.044 46.128 45.100 -0.026 0.000 1.469 82 G HN 2.305 nan 8.290 nan 0.000 0.717 83 V N 1.638 121.528 119.914 -0.040 0.000 4.438 83 V HA -0.237 3.883 4.120 -0.000 0.000 0.425 83 V C 1.657 177.682 176.094 -0.114 0.000 0.682 83 V CA 1.252 63.525 62.300 -0.044 0.000 1.725 83 V CB -2.401 29.412 31.823 -0.017 0.000 2.088 83 V HN 1.033 nan 8.190 nan 0.000 0.484 84 T N 3.273 117.708 114.554 -0.197 0.000 2.555 84 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 84 T C 0.534 174.890 174.700 -0.574 0.000 1.083 84 T CA 2.529 64.337 62.100 -0.486 0.000 1.179 84 T CB -0.180 68.246 68.868 -0.736 0.000 0.863 84 T HN 0.567 nan 8.240 nan 0.000 0.412 85 F N 1.778 121.728 119.950 -0.002 0.000 2.461 85 F HA 0.615 5.142 4.527 0.000 0.000 0.321 85 F C 0.623 176.422 175.800 -0.002 0.000 1.203 85 F CA -1.524 56.474 58.000 -0.003 0.000 1.238 85 F CB -0.579 38.420 39.000 -0.002 0.000 1.528 85 F HN 0.100 nan 8.300 nan 0.000 0.554 86 A N 1.624 124.492 122.820 0.080 0.000 2.532 86 A HA 0.364 4.684 4.320 -0.000 0.000 0.269 86 A C 0.955 178.582 177.584 0.071 0.000 1.079 86 A CA 0.226 52.297 52.037 0.057 0.000 0.800 86 A CB -0.730 18.282 19.000 0.020 0.000 1.000 86 A HN 0.711 nan 8.150 nan 0.000 0.522 87 A N 4.269 127.132 122.820 0.071 0.000 2.448 87 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 87 A C 0.765 178.372 177.584 0.037 0.000 1.080 87 A CA 0.159 52.229 52.037 0.056 0.000 0.779 87 A CB 0.219 19.252 19.000 0.054 0.000 1.026 87 A HN 0.857 nan 8.150 nan 0.000 0.499 88 R N -0.081 120.434 120.500 0.026 0.000 2.817 88 R HA 0.460 4.800 4.340 -0.000 0.000 0.268 88 R C -3.081 173.226 176.300 0.011 0.000 1.027 88 R CA -2.382 53.728 56.100 0.017 0.000 0.928 88 R CB 0.115 30.422 30.300 0.011 0.000 1.228 88 R HN 0.396 nan 8.270 nan 0.000 0.469 89 P HA -0.047 nan 4.420 nan 0.000 0.255 89 P C -0.632 176.662 177.300 -0.009 0.000 1.161 89 P CA 0.772 63.880 63.100 0.014 0.000 0.768 89 P CB 0.376 32.082 31.700 0.010 0.000 0.746 90 Q N 1.874 121.666 119.800 -0.013 0.000 2.333 90 Q HA 0.531 4.871 4.340 -0.000 0.000 0.266 90 Q C -0.635 175.305 176.000 -0.101 0.000 1.053 90 Q CA -0.661 55.068 55.803 -0.123 0.000 0.890 90 Q CB 1.325 29.876 28.738 -0.312 0.000 1.337 90 Q HN 0.284 nan 8.270 nan 0.000 0.474 91 D N -0.756 119.527 120.400 -0.194 0.000 2.346 91 D HA 0.235 4.875 4.640 -0.000 0.000 0.255 91 D C -0.825 175.404 176.300 -0.119 0.000 1.276 91 D CA -0.280 53.677 54.000 -0.072 0.000 0.941 91 D CB 0.338 41.109 40.800 -0.047 0.000 1.199 91 D HN 0.496 nan 8.370 nan 0.000 0.537 92 H N 0.701 119.753 119.070 -0.029 0.000 2.572 92 H HA 0.226 4.782 4.556 -0.000 0.000 0.278 92 H C 0.253 175.558 175.328 -0.040 0.000 1.050 92 H CA 0.000 56.030 56.048 -0.030 0.000 1.168 92 H CB -0.041 29.705 29.762 -0.027 0.000 1.316 92 H HN 0.110 nan 8.280 nan 0.000 0.610 93 S N 1.870 117.598 115.700 0.047 0.000 2.457 93 S HA 0.020 4.490 4.470 -0.000 0.000 0.294 93 S C 0.652 175.245 174.600 -0.012 0.000 1.201 93 S CA -0.201 57.998 58.200 -0.001 0.000 1.112 93 S CB 0.267 63.453 63.200 -0.023 0.000 1.018 93 S HN 0.491 nan 8.310 nan 0.000 0.511 94 Q N 1.929 121.722 119.800 -0.010 0.000 2.370 94 Q HA 0.269 4.609 4.340 -0.000 0.000 0.186 94 Q C 1.381 177.368 176.000 -0.022 0.000 1.093 94 Q CA -0.532 55.265 55.803 -0.010 0.000 1.142 94 Q CB 0.353 29.091 28.738 0.001 0.000 1.175 94 Q HN 0.354 nan 8.270 nan 0.000 0.625 95 K N -0.453 119.938 120.400 -0.015 0.000 2.290 95 K HA 0.128 4.448 4.320 -0.000 0.000 0.225 95 K C -0.554 176.037 176.600 -0.016 0.000 1.060 95 K CA 0.482 56.757 56.287 -0.020 0.000 0.903 95 K CB 0.207 32.699 32.500 -0.013 0.000 1.158 95 K HN 0.437 nan 8.250 nan 0.000 0.460 96 V N 3.536 123.453 119.914 0.004 0.000 3.585 96 V HA -0.210 3.910 4.120 -0.000 0.000 0.489 96 V C -0.623 175.486 176.094 0.024 0.000 0.682 96 V CA -0.005 62.310 62.300 0.025 0.000 2.013 96 V CB -1.085 30.764 31.823 0.042 0.000 2.442 96 V HN 0.505 nan 8.190 nan 0.000 0.504 97 N N 4.441 123.161 118.700 0.033 0.000 2.305 97 N HA 0.004 4.744 4.740 -0.000 0.000 0.232 97 N C 1.140 176.687 175.510 0.062 0.000 1.274 97 N CA 0.506 53.576 53.050 0.033 0.000 0.870 97 N CB 0.463 38.967 38.487 0.029 0.000 1.105 97 N HN 0.826 nan 8.380 nan 0.000 0.436 98 K N 0.933 121.363 120.400 0.050 0.000 2.360 98 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 98 K C 0.890 177.558 176.600 0.113 0.000 1.046 98 K CA 1.201 57.536 56.287 0.080 0.000 0.945 98 K CB 0.207 32.735 32.500 0.046 0.000 0.750 98 K HN 0.389 nan 8.250 nan 0.000 0.464 99 K N -0.629 119.815 120.400 0.073 0.000 2.244 99 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 99 K C 1.891 178.517 176.600 0.044 0.000 1.052 99 K CA 0.572 56.888 56.287 0.049 0.000 0.980 99 K CB 0.126 32.640 32.500 0.023 0.000 0.838 99 K HN 0.063 nan 8.250 nan 0.000 0.481 100 M N 0.025 119.660 119.600 0.059 0.000 2.296 100 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 100 M C 1.945 178.293 176.300 0.080 0.000 1.064 100 M CA 1.320 56.649 55.300 0.048 0.000 1.109 100 M CB -0.164 32.465 32.600 0.047 0.000 1.396 100 M HN 0.154 nan 8.290 nan 0.000 0.430 101 Y N 1.229 121.525 120.300 -0.007 0.000 2.163 101 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 101 Y C 2.275 178.167 175.900 -0.014 0.000 1.136 101 Y CA 1.639 59.738 58.100 -0.001 0.000 1.147 101 Y CB -0.241 38.225 38.460 0.010 0.000 0.987 101 Y HN 0.036 nan 8.280 nan 0.000 0.509 102 R N -0.175 120.233 120.500 -0.154 0.000 2.066 102 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 102 R C 2.576 178.755 176.300 -0.202 0.000 1.131 102 R CA 1.067 57.015 56.100 -0.253 0.000 0.955 102 R CB -1.101 29.135 30.300 -0.107 0.000 0.851 102 R HN 0.529 nan 8.270 nan 0.000 0.432 103 G N 1.284 110.016 108.800 -0.113 0.000 2.628 103 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.217 103 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.217 103 G C 1.580 176.411 174.900 -0.115 0.000 1.240 103 G CA 1.409 46.452 45.100 -0.096 0.000 0.792 103 G HN 0.442 nan 8.290 nan 0.000 0.593 104 A N 0.367 123.125 122.820 -0.104 0.000 1.896 104 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 104 A C 1.972 179.483 177.584 -0.122 0.000 1.206 104 A CA 1.328 53.307 52.037 -0.096 0.000 0.647 104 A CB -0.630 18.336 19.000 -0.058 0.000 0.828 104 A HN 0.388 nan 8.150 nan 0.000 0.455 105 L N -0.814 120.275 121.223 -0.224 0.000 2.697 105 L HA 0.073 4.413 4.340 -0.000 0.000 0.239 105 L C 1.101 177.837 176.870 -0.222 0.000 1.430 105 L CA 0.486 55.174 54.840 -0.253 0.000 1.193 105 L CB -0.323 41.472 42.059 -0.439 0.000 1.516 105 L HN 0.481 nan 8.230 nan 0.000 0.439 106 K N -1.748 118.560 120.400 -0.154 0.000 2.644 106 K HA -0.047 4.273 4.320 -0.000 0.000 0.156 106 K C 1.627 178.189 176.600 -0.064 0.000 1.957 106 K CA 0.466 56.653 56.287 -0.167 0.000 1.331 106 K CB 0.153 32.549 32.500 -0.174 0.000 2.145 106 K HN 0.159 nan 8.250 nan 0.000 0.574 107 S N 0.949 116.641 115.700 -0.014 0.000 2.478 107 S HA 0.108 4.578 4.470 -0.000 0.000 0.222 107 S C 1.632 176.382 174.600 0.249 0.000 1.008 107 S CA 0.115 58.372 58.200 0.095 0.000 0.928 107 S CB 0.280 63.488 63.200 0.013 0.000 0.781 107 S HN 0.272 nan 8.310 nan 0.000 0.518 108 I N 0.686 121.347 120.570 0.152 0.000 3.030 108 I HA 0.190 4.360 4.170 -0.000 0.000 0.270 108 I C 1.617 177.791 176.117 0.094 0.000 1.211 108 I CA 0.601 62.017 61.300 0.194 0.000 1.479 108 I CB -0.190 37.876 38.000 0.110 0.000 1.105 108 I HN 0.355 nan 8.210 nan 0.000 0.447 109 L N -0.007 121.243 121.223 0.045 0.000 2.200 109 L HA 0.074 4.413 4.340 -0.000 0.000 0.200 109 L C 2.515 179.445 176.870 0.100 0.000 1.072 109 L CA 1.400 56.269 54.840 0.049 0.000 0.787 109 L CB -0.507 41.542 42.059 -0.016 0.000 0.957 109 L HN -0.023 nan 8.230 nan 0.000 0.459 110 S N -0.260 115.491 115.700 0.084 0.000 2.365 110 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 110 S C 1.858 176.510 174.600 0.087 0.000 1.039 110 S CA 1.406 59.674 58.200 0.114 0.000 1.033 110 S CB -0.288 62.963 63.200 0.086 0.000 0.887 110 S HN 0.420 nan 8.310 nan 0.000 0.447 111 E N 1.214 121.456 120.200 0.070 0.000 2.085 111 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 111 E C 2.047 178.633 176.600 -0.023 0.000 0.994 111 E CA 0.849 57.238 56.400 -0.018 0.000 0.801 111 E CB -0.510 29.103 29.700 -0.144 0.000 0.743 111 E HN 0.457 nan 8.360 nan 0.000 0.453 112 L N -0.002 121.228 121.223 0.010 0.000 2.129 112 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 112 L C 2.442 179.326 176.870 0.022 0.000 1.087 112 L CA 0.821 55.669 54.840 0.014 0.000 0.757 112 L CB -0.287 41.794 42.059 0.036 0.000 0.896 112 L HN 0.046 nan 8.230 nan 0.000 0.434 113 V N -0.507 119.436 119.914 0.049 0.000 2.323 113 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 113 V C 2.454 178.558 176.094 0.016 0.000 1.041 113 V CA 1.589 63.914 62.300 0.041 0.000 1.025 113 V CB -0.568 31.303 31.823 0.080 0.000 0.656 113 V HN 0.418 nan 8.190 nan 0.000 0.451 114 R N -0.168 120.340 120.500 0.014 0.000 2.152 114 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 114 R C 2.002 178.292 176.300 -0.018 0.000 1.117 114 R CA 0.999 57.097 56.100 -0.002 0.000 0.981 114 R CB -0.213 30.084 30.300 -0.006 0.000 0.870 114 R HN 0.543 nan 8.270 nan 0.000 0.451 115 Q N 0.947 120.732 119.800 -0.025 0.000 2.280 115 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 115 Q C -0.932 175.059 176.000 -0.016 0.000 0.903 115 Q CA 0.013 55.797 55.803 -0.030 0.000 0.948 115 Q CB 0.251 28.961 28.738 -0.047 0.000 1.058 115 Q HN 0.355 nan 8.270 nan 0.000 0.493 116 D N -0.027 120.367 120.400 -0.010 0.000 2.704 116 D HA -0.229 4.411 4.640 -0.000 0.000 0.232 116 D C 0.073 176.371 176.300 -0.003 0.000 1.183 116 D CA 0.556 54.552 54.000 -0.007 0.000 0.647 116 D CB -0.694 40.102 40.800 -0.008 0.000 1.013 116 D HN 0.283 nan 8.370 nan 0.000 0.415 117 R N -0.336 120.164 120.500 -0.000 0.000 2.509 117 R HA 0.282 4.622 4.340 -0.000 0.000 0.297 117 R C 0.304 176.607 176.300 0.004 0.000 0.951 117 R CA -0.451 55.652 56.100 0.005 0.000 1.103 117 R CB 0.861 31.165 30.300 0.008 0.000 1.283 117 R HN 0.305 nan 8.270 nan 0.000 0.534 118 L N 2.820 124.043 121.223 0.000 0.000 2.475 118 L HA 0.325 4.665 4.340 -0.000 0.000 0.253 118 L C -0.445 176.417 176.870 -0.014 0.000 1.137 118 L CA -0.480 54.357 54.840 -0.004 0.000 1.058 118 L CB 0.577 42.635 42.059 -0.001 0.000 1.382 118 L HN 0.091 nan 8.230 nan 0.000 0.416 119 I N 3.266 123.835 120.570 -0.002 0.000 2.532 119 I HA -0.005 4.165 4.170 -0.000 0.000 0.302 119 I C 0.634 176.757 176.117 0.009 0.000 1.176 119 I CA 0.334 61.636 61.300 0.005 0.000 1.975 119 I CB -0.056 37.959 38.000 0.025 0.000 1.536 119 I HN 0.108 nan 8.210 nan 0.000 0.919 120 V N 7.586 127.489 119.914 -0.017 0.000 2.521 120 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 120 V C 0.109 176.196 176.094 -0.012 0.000 1.034 120 V CA -0.069 62.219 62.300 -0.020 0.000 1.045 120 V CB 1.405 33.187 31.823 -0.068 0.000 0.974 120 V HN 0.438 nan 8.190 nan 0.000 0.480 121 V N 3.724 123.646 119.914 0.013 0.000 2.925 121 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 121 V C -0.797 175.302 176.094 0.008 0.000 1.104 121 V CA -1.027 61.272 62.300 -0.002 0.000 0.954 121 V CB 2.114 33.928 31.823 -0.016 0.000 1.022 121 V HN 0.906 nan 8.190 nan 0.000 0.427 122 E N 3.273 123.466 120.200 -0.012 0.000 2.081 122 E HA 0.488 4.838 4.350 -0.000 0.000 0.270 122 E C -0.398 176.206 176.600 0.006 0.000 1.180 122 E CA -0.085 56.312 56.400 -0.004 0.000 0.926 122 E CB -0.368 29.323 29.700 -0.015 0.000 1.035 122 E HN 0.756 nan 8.360 nan 0.000 0.418 123 K N 0.982 121.407 120.400 0.041 0.000 5.504 123 K HA -0.133 4.187 4.320 -0.000 0.000 0.578 123 K C -0.900 175.778 176.600 0.129 0.000 2.575 123 K CA 0.201 56.531 56.287 0.071 0.000 2.024 123 K CB -0.423 32.098 32.500 0.035 0.000 2.552 123 K HN 0.487 nan 8.250 nan 0.000 0.185 124 F N 0.982 120.929 119.950 -0.004 0.000 2.639 124 F HA 0.591 5.118 4.527 -0.000 0.000 0.320 124 F C -0.882 174.921 175.800 0.005 0.000 1.128 124 F CA -0.061 57.938 58.000 -0.002 0.000 1.037 124 F CB 2.173 41.170 39.000 -0.006 0.000 1.288 124 F HN 0.569 nan 8.300 nan 0.000 0.463 125 S N 2.970 119.005 115.700 0.558 0.000 2.656 125 S HA 0.753 5.223 4.470 -0.000 0.000 0.265 125 S C -2.404 172.338 174.600 0.236 0.000 1.110 125 S CA -0.423 57.960 58.200 0.304 0.000 0.821 125 S CB 1.222 64.516 63.200 0.156 0.000 1.099 125 S HN 0.874 nan 8.310 nan 0.000 0.471 126 V N 2.143 122.146 119.914 0.149 0.000 3.001 126 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 126 V C 0.446 176.581 176.094 0.069 0.000 1.099 126 V CA -0.444 61.920 62.300 0.107 0.000 0.989 126 V CB 1.920 33.801 31.823 0.097 0.000 1.040 126 V HN 1.020 nan 8.190 nan 0.000 0.434 127 E N 2.929 123.159 120.200 0.051 0.000 2.015 127 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 127 E C 0.542 177.163 176.600 0.035 0.000 0.991 127 E CA 1.494 57.916 56.400 0.037 0.000 0.802 127 E CB -0.179 29.538 29.700 0.028 0.000 0.759 127 E HN 0.761 nan 8.360 nan 0.000 0.447 128 A N 0.895 123.735 122.820 0.034 0.000 2.423 128 A HA 0.535 4.855 4.320 -0.000 0.000 0.304 128 A C -2.605 174.997 177.584 0.030 0.000 1.104 128 A CA -1.797 50.258 52.037 0.030 0.000 0.757 128 A CB 1.314 20.327 19.000 0.023 0.000 1.313 128 A HN -0.165 nan 8.150 nan 0.000 0.423 129 P HA 0.104 nan 4.420 nan 0.000 0.254 129 P C -0.939 176.367 177.300 0.011 0.000 1.467 129 P CA 0.752 63.864 63.100 0.021 0.000 1.281 129 P CB -0.135 31.579 31.700 0.023 0.000 1.754 130 K N 1.383 121.790 120.400 0.012 0.000 2.613 130 K HA 0.188 4.508 4.320 -0.000 0.000 0.248 130 K C 0.576 177.180 176.600 0.007 0.000 0.959 130 K CA -0.241 56.051 56.287 0.008 0.000 0.855 130 K CB 1.464 33.972 32.500 0.014 0.000 1.143 130 K HN 0.122 nan 8.250 nan 0.000 0.437 131 T N -0.661 113.891 114.554 -0.003 0.000 3.658 131 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 131 T C 1.008 175.714 174.700 0.010 0.000 1.060 131 T CA 0.587 62.685 62.100 -0.003 0.000 0.962 131 T CB 0.018 68.877 68.868 -0.016 0.000 1.075 131 T HN 0.519 nan 8.240 nan 0.000 0.610 132 K N 0.345 120.754 120.400 0.015 0.000 2.362 132 K HA 0.258 4.578 4.320 -0.000 0.000 0.203 132 K C 1.901 178.517 176.600 0.026 0.000 1.198 132 K CA -0.018 56.280 56.287 0.018 0.000 0.908 132 K CB 0.008 32.516 32.500 0.014 0.000 1.236 132 K HN 0.363 nan 8.250 nan 0.000 0.487 133 L N 1.640 122.881 121.223 0.030 0.000 2.017 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 133 L C 2.522 179.427 176.870 0.057 0.000 1.073 133 L CA 0.630 55.493 54.840 0.038 0.000 0.745 133 L CB -0.820 41.263 42.059 0.040 0.000 0.894 133 L HN 0.191 nan 8.230 nan 0.000 0.432 134 L N 1.061 122.323 121.223 0.065 0.000 2.043 134 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 134 L C 2.677 179.598 176.870 0.086 0.000 1.075 134 L CA 2.107 57.003 54.840 0.093 0.000 0.752 134 L CB -1.007 41.088 42.059 0.059 0.000 0.891 134 L HN 0.214 nan 8.230 nan 0.000 0.432 135 A N -1.397 121.457 122.820 0.056 0.000 1.933 135 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 135 A C 2.240 179.853 177.584 0.049 0.000 1.175 135 A CA 1.630 53.697 52.037 0.050 0.000 0.628 135 A CB -0.574 18.447 19.000 0.035 0.000 0.814 135 A HN 0.565 nan 8.150 nan 0.000 0.444 136 Q N 0.109 119.936 119.800 0.044 0.000 2.079 136 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 136 Q C 2.000 178.022 176.000 0.037 0.000 0.974 136 Q CA 2.170 57.993 55.803 0.033 0.000 0.840 136 Q CB -0.307 28.446 28.738 0.026 0.000 0.898 136 Q HN 0.481 nan 8.270 nan 0.000 0.430 137 K N -0.087 120.346 120.400 0.056 0.000 2.103 137 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 137 K C 1.840 178.480 176.600 0.067 0.000 1.048 137 K CA 1.365 57.685 56.287 0.055 0.000 0.930 137 K CB -0.470 32.108 32.500 0.131 0.000 0.716 137 K HN 0.321 nan 8.250 nan 0.000 0.444 138 L N 0.593 121.874 121.223 0.097 0.000 1.961 138 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 138 L C 2.613 179.514 176.870 0.053 0.000 1.072 138 L CA 1.990 56.886 54.840 0.092 0.000 0.749 138 L CB -0.835 41.276 42.059 0.086 0.000 0.889 138 L HN 0.288 nan 8.230 nan 0.000 0.432 139 K N 0.380 120.804 120.400 0.040 0.000 2.059 139 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 139 K C 1.643 178.252 176.600 0.014 0.000 1.050 139 K CA 2.406 58.709 56.287 0.025 0.000 0.927 139 K CB -0.201 32.312 32.500 0.021 0.000 0.714 139 K HN 0.252 nan 8.250 nan 0.000 0.447 140 D N 0.410 120.814 120.400 0.008 0.000 2.117 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 140 D C 1.651 177.942 176.300 -0.015 0.000 0.987 140 D CA 1.488 55.483 54.000 -0.009 0.000 0.829 140 D CB -0.056 40.731 40.800 -0.021 0.000 0.961 140 D HN 0.397 nan 8.370 nan 0.000 0.460 141 M N -0.273 119.321 119.600 -0.010 0.000 2.505 141 M HA 0.314 4.794 4.480 -0.000 0.000 0.230 141 M C 0.520 176.827 176.300 0.011 0.000 1.153 141 M CA -0.072 55.221 55.300 -0.012 0.000 0.997 141 M CB 0.463 33.052 32.600 -0.019 0.000 1.606 141 M HN -0.082 nan 8.290 nan 0.000 0.481 142 A N 1.654 124.483 122.820 0.016 0.000 2.511 142 A HA -0.170 4.150 4.320 -0.000 0.000 0.297 142 A C -0.300 177.303 177.584 0.033 0.000 1.476 142 A CA 0.742 52.792 52.037 0.021 0.000 0.757 142 A CB -2.109 16.898 19.000 0.012 0.000 1.072 142 A HN 0.590 nan 8.150 nan 0.000 0.413 143 L N -0.611 120.641 121.223 0.048 0.000 2.386 143 L HA 0.728 5.068 4.340 -0.000 0.000 0.271 143 L C 0.083 176.994 176.870 0.069 0.000 0.993 143 L CA -0.573 54.304 54.840 0.062 0.000 0.819 143 L CB 2.141 44.251 42.059 0.084 0.000 1.294 143 L HN 0.692 nan 8.230 nan 0.000 0.414 144 E N 1.228 121.468 120.200 0.067 0.000 2.356 144 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 144 E C -1.241 175.412 176.600 0.088 0.000 0.904 144 E CA -0.917 55.526 56.400 0.071 0.000 0.757 144 E CB 2.134 31.867 29.700 0.055 0.000 1.232 144 E HN 0.458 nan 8.360 nan 0.000 0.442 145 D N 0.658 121.121 120.400 0.106 0.000 2.828 145 D HA -0.132 4.508 4.640 -0.000 0.000 0.241 145 D C -1.308 175.163 176.300 0.284 0.000 1.142 145 D CA 0.571 54.669 54.000 0.163 0.000 0.755 145 D CB -0.738 40.111 40.800 0.081 0.000 1.014 145 D HN 0.352 nan 8.370 nan 0.000 0.420 146 V N 1.882 121.948 119.914 0.253 0.000 3.019 146 V HA 0.379 4.499 4.120 -0.000 0.000 0.317 146 V C 1.289 177.244 176.094 -0.230 0.000 1.094 146 V CA -1.114 61.227 62.300 0.068 0.000 1.000 146 V CB 1.899 33.738 31.823 0.028 0.000 1.060 146 V HN 0.200 nan 8.190 nan 0.000 0.443 147 L N 2.114 123.058 121.223 -0.465 0.000 2.145 147 L HA 0.268 4.608 4.340 -0.000 0.000 0.201 147 L C 1.173 177.804 176.870 -0.400 0.000 1.075 147 L CA 1.379 55.775 54.840 -0.741 0.000 0.773 147 L CB -0.177 41.524 42.059 -0.596 0.000 0.936 147 L HN 0.764 nan 8.230 nan 0.000 0.451 148 I N 0.779 121.186 120.570 -0.273 0.000 6.341 148 I HA -0.264 3.906 4.170 -0.000 0.000 0.126 148 I C 0.455 176.432 176.117 -0.233 0.000 1.823 148 I CA 0.407 61.536 61.300 -0.286 0.000 2.045 148 I CB -2.359 35.397 38.000 -0.406 0.000 3.471 148 I HN 0.287 nan 8.210 nan 0.000 0.172 149 I N 1.713 122.183 120.570 -0.165 0.000 2.483 149 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 149 I C 1.205 177.277 176.117 -0.074 0.000 1.112 149 I CA 0.543 61.776 61.300 -0.111 0.000 1.350 149 I CB 0.957 38.907 38.000 -0.083 0.000 1.419 149 I HN 0.424 nan 8.210 nan 0.000 0.523 150 T N 4.067 118.579 114.554 -0.071 0.000 2.729 150 T HA 0.371 4.721 4.350 -0.000 0.000 0.298 150 T C 1.125 175.817 174.700 -0.012 0.000 1.013 150 T CA 0.213 62.291 62.100 -0.037 0.000 0.957 150 T CB 1.251 70.097 68.868 -0.038 0.000 1.130 150 T HN 0.774 nan 8.240 nan 0.000 0.526 151 G N -0.501 108.301 108.800 0.003 0.000 2.576 151 G HA2 0.129 4.089 3.960 -0.000 0.000 0.210 151 G HA3 0.129 4.089 3.960 -0.000 0.000 0.210 151 G C 1.112 176.013 174.900 0.001 0.000 1.143 151 G CA 0.373 45.477 45.100 0.007 0.000 0.819 151 G HN 0.633 nan 8.290 nan 0.000 0.534 152 E N -1.010 119.189 120.200 -0.001 0.000 2.676 152 E HA 0.294 4.644 4.350 -0.000 0.000 0.225 152 E C 0.501 177.090 176.600 -0.017 0.000 0.944 152 E CA -0.507 55.889 56.400 -0.007 0.000 1.156 152 E CB 0.207 29.907 29.700 -0.001 0.000 1.117 152 E HN 0.368 nan 8.360 nan 0.000 0.523 153 L N 0.777 121.991 121.223 -0.015 0.000 0.591 153 L HA -0.192 4.148 4.340 -0.000 0.000 0.356 153 L C -1.982 174.885 176.870 -0.005 0.000 1.007 153 L CA 1.141 55.969 54.840 -0.019 0.000 1.223 153 L CB 0.087 42.112 42.059 -0.057 0.000 0.022 153 L HN 0.282 nan 8.230 nan 0.000 0.093 154 D N 0.696 121.106 120.400 0.017 0.000 2.521 154 D HA 0.131 4.771 4.640 -0.000 0.000 0.195 154 D C 0.056 176.418 176.300 0.104 0.000 1.286 154 D CA -0.164 53.860 54.000 0.039 0.000 0.854 154 D CB 0.901 41.727 40.800 0.044 0.000 1.723 154 D HN 0.757 nan 8.370 nan 0.000 0.550 155 E N 1.790 122.059 120.200 0.115 0.000 2.273 155 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 155 E C 1.272 177.983 176.600 0.185 0.000 1.002 155 E CA 0.974 57.526 56.400 0.253 0.000 0.828 155 E CB -0.094 29.727 29.700 0.202 0.000 0.747 155 E HN 0.599 nan 8.360 nan 0.000 0.491 156 N N 0.492 119.258 118.700 0.110 0.000 2.364 156 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 156 N C 1.574 177.128 175.510 0.072 0.000 1.022 156 N CA 0.590 53.686 53.050 0.077 0.000 0.883 156 N CB 0.102 38.624 38.487 0.059 0.000 0.965 156 N HN 0.126 nan 8.380 nan 0.000 0.438 157 L N -1.465 119.812 121.223 0.090 0.000 2.547 157 L HA 0.355 4.695 4.340 -0.000 0.000 0.218 157 L C 1.500 178.411 176.870 0.069 0.000 1.048 157 L CA 0.577 55.455 54.840 0.063 0.000 0.859 157 L CB -0.873 41.214 42.059 0.048 0.000 1.128 157 L HN 0.114 nan 8.230 nan 0.000 0.483 158 F N -0.075 119.863 119.950 -0.021 0.000 2.216 158 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 158 F C 1.829 177.625 175.800 -0.007 0.000 1.085 158 F CA 1.483 59.471 58.000 -0.020 0.000 1.326 158 F CB 0.008 38.999 39.000 -0.015 0.000 1.027 158 F HN 0.152 nan 8.300 nan 0.000 0.497 159 L N 0.591 121.759 121.223 -0.092 0.000 2.131 159 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 159 L C 1.711 178.475 176.870 -0.177 0.000 1.092 159 L CA 1.201 55.938 54.840 -0.173 0.000 0.759 159 L CB -1.414 40.634 42.059 -0.019 0.000 0.903 159 L HN 0.210 nan 8.230 nan 0.000 0.435 160 A N -2.124 120.633 122.820 -0.105 0.000 2.272 160 A HA 0.536 4.856 4.320 -0.000 0.000 0.275 160 A C 1.405 178.922 177.584 -0.112 0.000 1.096 160 A CA 0.175 52.168 52.037 -0.074 0.000 0.822 160 A CB 0.161 19.148 19.000 -0.020 0.000 1.088 160 A HN 0.752 nan 8.150 nan 0.000 0.495 161 A N -0.902 121.876 122.820 -0.070 0.000 3.413 161 A HA -0.226 4.094 4.320 -0.000 0.000 0.268 161 A C 1.834 179.362 177.584 -0.092 0.000 1.128 161 A CA 1.902 53.901 52.037 -0.063 0.000 1.062 161 A CB -1.851 17.109 19.000 -0.067 0.000 1.121 161 A HN 0.848 nan 8.150 nan 0.000 0.895 162 R N -0.514 119.898 120.500 -0.146 0.000 2.072 162 R HA -0.068 4.272 4.340 -0.000 0.000 0.221 162 R C 1.872 178.129 176.300 -0.071 0.000 1.166 162 R CA 1.221 57.221 56.100 -0.168 0.000 0.917 162 R CB -0.535 29.632 30.300 -0.222 0.000 0.815 162 R HN 0.685 nan 8.270 nan 0.000 0.444 163 N N 1.130 119.798 118.700 -0.052 0.000 2.272 163 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 163 N C 0.300 175.819 175.510 0.015 0.000 1.014 163 N CA 0.590 53.630 53.050 -0.016 0.000 0.870 163 N CB -0.121 38.357 38.487 -0.016 0.000 0.975 163 N HN 0.122 nan 8.380 nan 0.000 0.433 164 L N 1.715 122.944 121.223 0.010 0.000 2.530 164 L HA -0.061 4.279 4.340 -0.000 0.000 0.273 164 L C 1.727 178.640 176.870 0.073 0.000 1.141 164 L CA -0.221 54.642 54.840 0.039 0.000 0.905 164 L CB 0.511 42.583 42.059 0.021 0.000 1.202 164 L HN 0.199 nan 8.230 nan 0.000 0.473 165 H N 4.817 123.882 119.070 -0.008 0.000 2.568 165 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 165 H C 0.582 175.908 175.328 -0.004 0.000 1.033 165 H CA 1.492 57.531 56.048 -0.015 0.000 1.148 165 H CB 0.347 30.093 29.762 -0.027 0.000 1.446 165 H HN 0.273 nan 8.280 nan 0.000 0.638 166 K N 1.118 121.357 120.400 -0.268 0.000 2.086 166 K HA 0.177 4.497 4.320 -0.000 0.000 0.215 166 K C -0.914 175.718 176.600 0.052 0.000 1.207 166 K CA 0.285 56.409 56.287 -0.271 0.000 1.206 166 K CB -1.152 31.267 32.500 -0.134 0.000 1.253 166 K HN 0.252 nan 8.250 nan 0.000 0.234 167 V N 1.078 121.087 119.914 0.159 0.000 2.841 167 V HA 0.129 4.249 4.120 -0.000 0.000 0.251 167 V C -2.315 173.866 176.094 0.146 0.000 1.757 167 V CA -0.898 61.531 62.300 0.215 0.000 0.865 167 V CB 2.007 33.873 31.823 0.071 0.000 1.254 167 V HN 0.493 nan 8.190 nan 0.000 0.483 168 D N 4.770 125.230 120.400 0.101 0.000 2.479 168 D HA 0.415 5.055 4.640 -0.000 0.000 0.246 168 D C -0.294 175.980 176.300 -0.042 0.000 1.336 168 D CA 0.003 54.038 54.000 0.059 0.000 0.967 168 D CB 2.107 43.008 40.800 0.170 0.000 1.275 168 D HN 0.957 nan 8.370 nan 0.000 0.577 169 V N 2.336 122.244 119.914 -0.010 0.000 2.364 169 V HA 0.522 4.642 4.120 -0.000 0.000 0.252 169 V C 0.612 176.721 176.094 0.025 0.000 1.075 169 V CA -0.447 61.829 62.300 -0.040 0.000 1.033 169 V CB -0.112 31.691 31.823 -0.032 0.000 1.116 169 V HN 0.268 nan 8.190 nan 0.000 0.488 170 R N 2.941 123.419 120.500 -0.037 0.000 2.596 170 R HA 0.536 4.876 4.340 -0.000 0.000 0.267 170 R C 0.013 176.290 176.300 -0.038 0.000 1.026 170 R CA -0.482 55.604 56.100 -0.022 0.000 1.087 170 R CB 1.123 31.403 30.300 -0.033 0.000 1.132 170 R HN 0.913 nan 8.270 nan 0.000 0.531 171 D N -0.343 120.037 120.400 -0.033 0.000 2.478 171 D HA 0.290 4.930 4.640 -0.000 0.000 0.269 171 D C 0.566 176.855 176.300 -0.018 0.000 1.232 171 D CA 0.231 54.213 54.000 -0.030 0.000 1.059 171 D CB 1.019 41.798 40.800 -0.035 0.000 1.104 171 D HN 0.429 nan 8.370 nan 0.000 0.566 172 A N -0.856 121.959 122.820 -0.008 0.000 1.930 172 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 172 A C 1.991 179.582 177.584 0.012 0.000 1.176 172 A CA 2.023 54.062 52.037 0.004 0.000 0.632 172 A CB -1.064 17.943 19.000 0.011 0.000 0.819 172 A HN 0.677 nan 8.150 nan 0.000 0.445 173 T N -3.428 111.134 114.554 0.012 0.000 3.043 173 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 173 T C 1.571 176.292 174.700 0.035 0.000 1.094 173 T CA 1.107 63.223 62.100 0.027 0.000 1.127 173 T CB -0.341 68.538 68.868 0.018 0.000 0.905 173 T HN 0.350 nan 8.240 nan 0.000 0.490 174 G N 1.146 109.956 108.800 0.017 0.000 3.155 174 G HA2 0.262 4.222 3.960 -0.000 0.000 0.213 174 G HA3 0.262 4.222 3.960 -0.000 0.000 0.213 174 G C 0.410 175.328 174.900 0.030 0.000 1.196 174 G CA -0.576 44.538 45.100 0.024 0.000 0.846 174 G HN 0.681 nan 8.290 nan 0.000 0.516 175 I N 0.283 120.871 120.570 0.030 0.000 2.872 175 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 175 I C -0.742 175.394 176.117 0.032 0.000 1.216 175 I CA 0.155 61.464 61.300 0.015 0.000 1.424 175 I CB 0.850 38.857 38.000 0.011 0.000 1.351 175 I HN -0.027 nan 8.210 nan 0.000 0.592 176 D N 7.728 128.113 120.400 -0.025 0.000 2.863 176 D HA 0.346 4.986 4.640 -0.000 0.000 0.245 176 D C -2.375 173.829 176.300 -0.161 0.000 1.211 176 D CA -1.859 52.081 54.000 -0.099 0.000 0.888 176 D CB 2.555 43.286 40.800 -0.116 0.000 1.483 176 D HN 0.155 nan 8.370 nan 0.000 0.533 177 P HA -0.139 nan 4.420 nan 0.000 0.211 177 P C 1.593 178.794 177.300 -0.166 0.000 1.179 177 P CA 0.573 63.577 63.100 -0.160 0.000 0.910 177 P CB 0.332 31.973 31.700 -0.098 0.000 0.785 178 V N -0.534 119.203 119.914 -0.296 0.000 2.568 178 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 178 V C 2.085 178.145 176.094 -0.058 0.000 1.072 178 V CA 2.418 64.626 62.300 -0.153 0.000 1.084 178 V CB -1.128 30.598 31.823 -0.161 0.000 0.676 178 V HN 0.089 nan 8.190 nan 0.000 0.469 179 S N -0.239 115.416 115.700 -0.076 0.000 2.357 179 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 179 S C 1.762 176.412 174.600 0.084 0.000 1.031 179 S CA 1.474 59.721 58.200 0.078 0.000 0.982 179 S CB -0.260 62.971 63.200 0.052 0.000 0.853 179 S HN 0.556 nan 8.310 nan 0.000 0.458 180 L N 1.110 122.326 121.223 -0.011 0.000 2.013 180 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 180 L C 2.342 179.232 176.870 0.033 0.000 1.073 180 L CA 1.372 56.203 54.840 -0.015 0.000 0.753 180 L CB -0.446 41.596 42.059 -0.029 0.000 0.890 180 L HN 0.330 nan 8.230 nan 0.000 0.432 181 I N -0.612 119.983 120.570 0.042 0.000 2.676 181 I HA -0.071 4.099 4.170 -0.000 0.000 0.259 181 I C 1.687 177.854 176.117 0.083 0.000 1.194 181 I CA 0.159 61.493 61.300 0.057 0.000 1.473 181 I CB 0.060 38.097 38.000 0.062 0.000 1.096 181 I HN 0.172 nan 8.210 nan 0.000 0.443 182 A N 0.117 123.015 122.820 0.130 0.000 2.260 182 A HA 0.415 4.735 4.320 -0.000 0.000 0.278 182 A C 0.309 178.080 177.584 0.311 0.000 1.269 182 A CA -0.205 51.932 52.037 0.166 0.000 0.824 182 A CB -0.156 18.948 19.000 0.173 0.000 1.238 182 A HN 0.395 nan 8.150 nan 0.000 0.507 183 F N -2.568 117.364 119.950 -0.030 0.000 2.183 183 F HA -0.248 4.279 4.527 -0.000 0.000 0.318 183 F C 1.103 176.889 175.800 -0.022 0.000 0.129 183 F CA 1.762 59.741 58.000 -0.034 0.000 0.912 183 F CB -0.742 38.235 39.000 -0.038 0.000 4.135 183 F HN 0.625 nan 8.300 nan 0.000 0.137 184 D N -0.726 119.817 120.400 0.238 0.000 2.318 184 D HA 0.216 4.856 4.640 -0.000 0.000 0.294 184 D C -0.306 176.047 176.300 0.089 0.000 1.091 184 D CA 0.590 54.658 54.000 0.115 0.000 0.883 184 D CB 0.661 41.510 40.800 0.081 0.000 1.545 184 D HN 0.287 nan 8.370 nan 0.000 0.513 185 K N 0.495 120.953 120.400 0.096 0.000 2.523 185 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 185 K C -1.684 174.905 176.600 -0.017 0.000 0.932 185 K CA -0.595 55.715 56.287 0.038 0.000 0.812 185 K CB 3.595 36.119 32.500 0.039 0.000 1.326 185 K HN -0.210 nan 8.250 nan 0.000 0.433 186 V N 4.497 124.390 119.914 -0.036 0.000 2.459 186 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 186 V C 0.376 176.446 176.094 -0.041 0.000 1.029 186 V CA -0.278 61.971 62.300 -0.084 0.000 0.874 186 V CB 1.609 33.388 31.823 -0.074 0.000 0.985 186 V HN 0.681 nan 8.190 nan 0.000 0.438 187 V N 6.111 125.995 119.914 -0.050 0.000 2.278 187 V HA 0.178 4.298 4.120 -0.000 0.000 0.231 187 V C 1.115 177.216 176.094 0.011 0.000 1.048 187 V CA 1.268 63.577 62.300 0.014 0.000 1.015 187 V CB -0.522 31.326 31.823 0.041 0.000 0.652 187 V HN 1.123 nan 8.190 nan 0.000 0.466 188 M N 0.988 120.585 119.600 -0.006 0.000 4.046 188 M HA -0.146 4.334 4.480 -0.000 0.000 0.157 188 M C 0.058 176.373 176.300 0.024 0.000 1.532 188 M CA 0.599 55.900 55.300 0.003 0.000 1.097 188 M CB -0.649 31.953 32.600 0.004 0.000 1.346 188 M HN 0.716 nan 8.290 nan 0.000 0.191 189 T N 2.773 117.348 114.554 0.034 0.000 2.849 189 T HA 0.743 5.093 4.350 -0.000 0.000 0.284 189 T C 1.310 176.018 174.700 0.014 0.000 1.004 189 T CA -0.379 61.747 62.100 0.043 0.000 1.021 189 T CB 1.504 70.408 68.868 0.061 0.000 1.013 189 T HN 1.175 nan 8.240 nan 0.000 0.527 190 A N 0.187 123.010 122.820 0.006 0.000 2.084 190 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 190 A C 1.933 179.517 177.584 -0.001 0.000 1.161 190 A CA 2.147 54.178 52.037 -0.010 0.000 0.653 190 A CB -1.190 17.804 19.000 -0.011 0.000 0.802 190 A HN 1.035 nan 8.150 nan 0.000 0.457 191 D N -1.228 119.179 120.400 0.012 0.000 2.201 191 D HA 0.191 4.831 4.640 -0.000 0.000 0.209 191 D C 2.115 178.428 176.300 0.021 0.000 0.961 191 D CA 0.985 54.994 54.000 0.016 0.000 0.861 191 D CB -0.139 40.672 40.800 0.018 0.000 0.997 191 D HN 0.299 nan 8.370 nan 0.000 0.486 192 A N 0.201 123.034 122.820 0.022 0.000 1.865 192 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 192 A C 2.383 179.995 177.584 0.047 0.000 1.191 192 A CA 1.805 53.858 52.037 0.027 0.000 0.623 192 A CB -1.083 17.929 19.000 0.019 0.000 0.826 192 A HN 0.211 nan 8.150 nan 0.000 0.444 193 V N 0.559 120.498 119.914 0.042 0.000 2.380 193 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 193 V C 2.510 178.666 176.094 0.104 0.000 1.063 193 V CA 2.499 64.844 62.300 0.075 0.000 1.055 193 V CB -0.853 30.945 31.823 -0.042 0.000 0.657 193 V HN 0.723 nan 8.190 nan 0.000 0.455 194 K N -0.014 120.419 120.400 0.056 0.000 2.057 194 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 194 K C 2.253 178.889 176.600 0.059 0.000 1.049 194 K CA 1.811 58.130 56.287 0.054 0.000 0.931 194 K CB -0.103 32.414 32.500 0.030 0.000 0.714 194 K HN 0.598 nan 8.250 nan 0.000 0.440 195 Q N 0.026 119.855 119.800 0.050 0.000 2.049 195 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 195 Q C 2.014 178.042 176.000 0.046 0.000 0.971 195 Q CA 1.380 57.207 55.803 0.040 0.000 0.833 195 Q CB 0.097 28.852 28.738 0.029 0.000 0.896 195 Q HN 0.121 nan 8.270 nan 0.000 0.434 196 V N 1.340 121.294 119.914 0.066 0.000 3.078 196 V HA -0.186 3.934 4.120 -0.000 0.000 0.265 196 V C 1.986 178.116 176.094 0.060 0.000 1.122 196 V CA 1.541 63.877 62.300 0.060 0.000 1.141 196 V CB -0.514 31.370 31.823 0.101 0.000 0.735 196 V HN 0.281 nan 8.190 nan 0.000 0.498 197 E N 1.664 121.931 120.200 0.111 0.000 2.028 197 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 197 E C 2.277 178.899 176.600 0.037 0.000 0.984 197 E CA 1.641 58.113 56.400 0.120 0.000 0.800 197 E CB -0.183 29.609 29.700 0.153 0.000 0.758 197 E HN 0.767 nan 8.360 nan 0.000 0.448 198 E N -0.075 120.144 120.200 0.032 0.000 2.385 198 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 198 E C 1.988 178.590 176.600 0.003 0.000 1.013 198 E CA 0.496 56.905 56.400 0.015 0.000 0.866 198 E CB -0.400 29.312 29.700 0.020 0.000 0.832 198 E HN 0.268 nan 8.360 nan 0.000 0.500 199 M N 0.954 120.555 119.600 0.003 0.000 2.202 199 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 199 M C 0.299 176.584 176.300 -0.025 0.000 1.063 199 M CA 1.093 56.392 55.300 -0.002 0.000 1.097 199 M CB 0.143 32.743 32.600 -0.000 0.000 1.382 199 M HN -0.043 nan 8.290 nan 0.000 0.413 200 L N 1.109 122.296 121.223 -0.060 0.000 2.295 200 L HA 0.645 4.985 4.340 -0.000 0.000 0.285 200 L C 0.542 177.373 176.870 -0.066 0.000 1.035 200 L CA 0.168 54.952 54.840 -0.094 0.000 0.806 200 L CB -0.183 41.772 42.059 -0.173 0.000 1.214 200 L HN 0.504 nan 8.230 nan 0.000 0.426 201 A N 0.000 122.789 122.820 -0.052 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 201 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486