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 1s1i_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITSSQVREHV KELLKYSNET KKRNFLETVE LQVGLKNYDP QRDKRFSGSL DATA SEQUENCE KLPNCPRPNM SICIFGDAFD VDRAKSCGVD AMSVDDLKKL NKNKKLIKKL DATA SEQUENCE SKKYNAFIAS EVLIKQVPRL LGPQLSKAGK FPTPVSHNDD LYGKVTDVRS DATA SEQUENCE TIKFQLKKVL CLAVAVGNVE MEEDVLVNQI LMSVNFFVSL LKKNWQNVGS DATA SEQUENCE LVVKSSMGPA FRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.005 176.117 -0.187 0.000 1.063 4 I CA 0.000 61.186 61.300 -0.189 0.000 1.566 4 I CB 0.000 37.822 38.000 -0.297 0.000 1.214 5 T N -0.017 114.439 114.554 -0.164 0.000 2.849 5 T HA 0.201 4.550 4.350 -0.000 0.000 0.284 5 T C 1.051 175.706 174.700 -0.075 0.000 1.004 5 T CA 0.793 62.817 62.100 -0.127 0.000 1.021 5 T CB 1.662 70.464 68.868 -0.111 0.000 1.013 5 T HN 0.364 nan 8.240 nan 0.000 0.527 6 S N 1.509 117.176 115.700 -0.055 0.000 2.368 6 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 6 S C 2.261 176.851 174.600 -0.017 0.000 1.030 6 S CA 2.051 60.234 58.200 -0.028 0.000 0.999 6 S CB -0.560 62.626 63.200 -0.023 0.000 0.844 6 S HN 0.727 nan 8.310 nan 0.000 0.459 7 S N 1.306 116.991 115.700 -0.025 0.000 2.368 7 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 7 S C 2.000 176.593 174.600 -0.012 0.000 1.030 7 S CA 1.274 59.464 58.200 -0.016 0.000 0.999 7 S CB -0.433 62.755 63.200 -0.021 0.000 0.844 7 S HN 0.623 nan 8.310 nan 0.000 0.459 8 Q N 0.533 120.317 119.800 -0.028 0.000 2.084 8 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 8 Q C 2.511 178.506 176.000 -0.009 0.000 0.978 8 Q CA 1.690 57.472 55.803 -0.035 0.000 0.844 8 Q CB -0.538 28.157 28.738 -0.072 0.000 0.898 8 Q HN 0.665 nan 8.270 nan 0.000 0.426 9 V N -1.346 118.577 119.914 0.016 0.000 2.427 9 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 9 V C 1.986 178.151 176.094 0.119 0.000 1.051 9 V CA 1.440 63.803 62.300 0.106 0.000 1.048 9 V CB -0.587 31.296 31.823 0.100 0.000 0.666 9 V HN 0.194 nan 8.190 nan 0.000 0.456 10 R N 0.187 120.722 120.500 0.057 0.000 2.091 10 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 10 R C 2.468 178.798 176.300 0.050 0.000 1.136 10 R CA 1.758 57.883 56.100 0.042 0.000 0.959 10 R CB -0.413 29.897 30.300 0.016 0.000 0.856 10 R HN 0.558 nan 8.270 nan 0.000 0.437 11 E N -0.066 120.166 120.200 0.053 0.000 2.077 11 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 11 E C 1.870 178.531 176.600 0.101 0.000 0.989 11 E CA 1.099 57.528 56.400 0.049 0.000 0.800 11 E CB -0.337 29.383 29.700 0.033 0.000 0.746 11 E HN 0.574 nan 8.360 nan 0.000 0.452 12 H N 0.249 119.328 119.070 0.015 0.000 2.290 12 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 12 H C 2.133 177.482 175.328 0.035 0.000 1.087 12 H CA 1.519 57.592 56.048 0.041 0.000 1.291 12 H CB 0.387 30.176 29.762 0.044 0.000 1.369 12 H HN -0.055 nan 8.280 nan 0.000 0.492 13 V N 1.085 121.057 119.914 0.097 0.000 2.295 13 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 13 V C 2.288 178.380 176.094 -0.002 0.000 1.049 13 V CA 1.996 64.295 62.300 -0.002 0.000 1.024 13 V CB -0.373 31.452 31.823 0.004 0.000 0.648 13 V HN 0.391 nan 8.190 nan 0.000 0.447 14 K N 0.047 120.450 120.400 0.005 0.000 2.057 14 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 14 K C 2.158 178.726 176.600 -0.054 0.000 1.049 14 K CA 1.782 58.053 56.287 -0.026 0.000 0.931 14 K CB -0.225 32.258 32.500 -0.027 0.000 0.714 14 K HN 0.558 nan 8.250 nan 0.000 0.440 15 E N 0.818 120.992 120.200 -0.043 0.000 2.077 15 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 15 E C 1.991 178.577 176.600 -0.023 0.000 0.989 15 E CA 0.857 57.201 56.400 -0.093 0.000 0.800 15 E CB -0.108 29.537 29.700 -0.092 0.000 0.746 15 E HN 0.106 nan 8.360 nan 0.000 0.452 16 L N 1.110 122.345 121.223 0.021 0.000 2.042 16 L HA -0.178 4.161 4.340 -0.000 0.000 0.210 16 L C 1.983 178.896 176.870 0.073 0.000 1.076 16 L CA 1.599 56.498 54.840 0.098 0.000 0.749 16 L CB -0.302 41.782 42.059 0.042 0.000 0.893 16 L HN 0.118 nan 8.230 nan 0.000 0.432 17 L N -0.809 120.413 121.223 -0.001 0.000 2.046 17 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 17 L C 2.639 179.477 176.870 -0.053 0.000 1.077 17 L CA 1.008 55.833 54.840 -0.024 0.000 0.747 17 L CB -0.773 41.260 42.059 -0.043 0.000 0.896 17 L HN 0.206 nan 8.230 nan 0.000 0.432 18 K N -0.290 120.035 120.400 -0.125 0.000 2.057 18 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 18 K C 2.056 178.513 176.600 -0.238 0.000 1.050 18 K CA 1.538 57.690 56.287 -0.224 0.000 0.935 18 K CB -0.563 31.719 32.500 -0.363 0.000 0.715 18 K HN 0.270 nan 8.250 nan 0.000 0.439 19 Y N 2.043 122.289 120.300 -0.089 0.000 2.224 19 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 19 Y C 1.298 177.212 175.900 0.024 0.000 1.146 19 Y CA 0.811 58.901 58.100 -0.016 0.000 1.182 19 Y CB -0.601 37.903 38.460 0.073 0.000 0.983 19 Y HN -0.044 nan 8.280 nan 0.000 0.524 20 S N 1.807 117.595 115.700 0.147 0.000 2.546 20 S HA 0.099 4.568 4.470 -0.000 0.000 0.290 20 S C -0.142 174.479 174.600 0.036 0.000 1.262 20 S CA -0.441 57.810 58.200 0.085 0.000 1.083 20 S CB 0.219 63.437 63.200 0.030 0.000 0.859 20 S HN 0.304 nan 8.310 nan 0.000 0.495 21 N N 1.610 120.336 118.700 0.043 0.000 3.522 21 N HA 0.431 5.171 4.740 -0.000 0.000 0.328 21 N C 0.205 175.727 175.510 0.020 0.000 1.623 21 N CA -0.235 52.826 53.050 0.019 0.000 0.812 21 N CB 1.169 39.674 38.487 0.029 0.000 2.008 21 N HN 0.853 nan 8.380 nan 0.000 0.601 22 E N -1.594 118.616 120.200 0.017 0.000 1.966 22 E HA -0.127 4.223 4.350 -0.000 0.000 0.199 22 E C -0.617 175.988 176.600 0.009 0.000 0.777 22 E CA 0.501 56.913 56.400 0.019 0.000 1.830 22 E CB -0.683 29.031 29.700 0.023 0.000 4.100 22 E HN 0.486 nan 8.360 nan 0.000 0.711 23 T N -1.013 113.539 114.554 -0.004 0.000 2.604 23 T HA 0.395 4.744 4.350 -0.000 0.000 0.267 23 T C 0.428 175.114 174.700 -0.023 0.000 0.923 23 T CA 0.429 62.522 62.100 -0.011 0.000 1.077 23 T CB 1.315 70.176 68.868 -0.013 0.000 1.392 23 T HN 0.183 nan 8.240 nan 0.000 0.531 24 K N 1.002 121.384 120.400 -0.030 0.000 2.057 24 K HA 0.138 4.458 4.320 -0.000 0.000 0.207 24 K C 0.644 177.212 176.600 -0.053 0.000 1.049 24 K CA 1.320 57.584 56.287 -0.039 0.000 0.931 24 K CB -0.070 32.407 32.500 -0.038 0.000 0.714 24 K HN 0.481 nan 8.250 nan 0.000 0.440 25 K N -0.587 119.772 120.400 -0.068 0.000 2.610 25 K HA 0.229 4.549 4.320 -0.000 0.000 0.278 25 K C -1.152 175.364 176.600 -0.140 0.000 0.964 25 K CA -0.846 55.376 56.287 -0.108 0.000 0.859 25 K CB 1.137 33.566 32.500 -0.118 0.000 1.434 25 K HN -0.065 nan 8.250 nan 0.000 0.410 26 R N 1.627 121.980 120.500 -0.244 0.000 2.827 26 R HA 0.063 4.403 4.340 -0.000 0.000 0.269 26 R C 0.847 176.985 176.300 -0.269 0.000 1.048 26 R CA -0.143 55.784 56.100 -0.288 0.000 1.173 26 R CB 0.172 30.075 30.300 -0.663 0.000 1.070 26 R HN 0.662 nan 8.270 nan 0.000 0.498 27 N N 1.065 119.714 118.700 -0.084 0.000 2.166 27 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 27 N C 0.593 176.099 175.510 -0.007 0.000 1.019 27 N CA 1.123 54.169 53.050 -0.005 0.000 0.856 27 N CB -0.274 38.266 38.487 0.088 0.000 0.993 27 N HN 0.396 nan 8.380 nan 0.000 0.426 28 F N 0.396 120.347 119.950 0.001 0.000 2.371 28 F HA 0.473 5.000 4.527 -0.000 0.000 0.329 28 F C 0.286 176.086 175.800 0.000 0.000 1.107 28 F CA -1.279 56.721 58.000 0.000 0.000 1.137 28 F CB 0.276 39.276 39.000 -0.000 0.000 1.214 28 F HN -0.272 nan 8.300 nan 0.000 0.536 29 L N 2.906 124.151 121.223 0.037 0.000 2.360 29 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 29 L C 0.072 176.968 176.870 0.042 0.000 1.121 29 L CA -0.239 54.569 54.840 -0.053 0.000 0.845 29 L CB 0.601 42.671 42.059 0.018 0.000 1.143 29 L HN 0.705 nan 8.230 nan 0.000 0.452 30 E N 1.191 121.325 120.200 -0.111 0.000 2.351 30 E HA 0.334 4.684 4.350 -0.000 0.000 0.255 30 E C 0.037 176.678 176.600 0.068 0.000 1.188 30 E CA -0.290 56.144 56.400 0.056 0.000 0.940 30 E CB 0.962 30.653 29.700 -0.015 0.000 1.094 30 E HN 0.628 nan 8.360 nan 0.000 0.474 31 T N -2.784 111.822 114.554 0.087 0.000 2.942 31 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 31 T C -0.705 174.013 174.700 0.030 0.000 1.044 31 T CA -0.994 61.136 62.100 0.051 0.000 1.023 31 T CB 1.312 70.211 68.868 0.051 0.000 1.123 31 T HN 0.257 nan 8.240 nan 0.000 0.512 32 V N 1.386 121.308 119.914 0.013 0.000 2.427 32 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 32 V C -0.849 175.241 176.094 -0.006 0.000 1.034 32 V CA -0.488 61.811 62.300 -0.003 0.000 0.893 32 V CB 1.134 32.949 31.823 -0.014 0.000 0.982 32 V HN 0.962 nan 8.190 nan 0.000 0.452 33 E N 6.043 126.234 120.200 -0.015 0.000 2.195 33 E HA 0.436 4.786 4.350 -0.000 0.000 0.271 33 E C -1.277 175.305 176.600 -0.030 0.000 0.923 33 E CA -0.691 55.698 56.400 -0.018 0.000 0.790 33 E CB 2.581 32.271 29.700 -0.017 0.000 1.155 33 E HN 0.541 nan 8.360 nan 0.000 0.402 34 L N 2.292 123.505 121.223 -0.017 0.000 2.341 34 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 34 L C -0.848 176.025 176.870 0.005 0.000 1.005 34 L CA -0.375 54.463 54.840 -0.003 0.000 0.818 34 L CB 1.515 43.591 42.059 0.029 0.000 1.259 34 L HN 0.633 nan 8.230 nan 0.000 0.418 35 Q N 3.598 123.409 119.800 0.019 0.000 2.375 35 Q HA 0.732 5.071 4.340 -0.000 0.000 0.271 35 Q C -2.038 173.981 176.000 0.032 0.000 1.074 35 Q CA -0.633 55.174 55.803 0.006 0.000 0.808 35 Q CB 2.667 31.401 28.738 -0.007 0.000 1.327 35 Q HN 0.572 nan 8.270 nan 0.000 0.441 36 V N 1.617 121.540 119.914 0.016 0.000 2.841 36 V HA 0.753 4.873 4.120 -0.000 0.000 0.310 36 V C -0.091 176.001 176.094 -0.002 0.000 1.090 36 V CA -0.666 61.640 62.300 0.010 0.000 0.930 36 V CB 2.054 33.871 31.823 -0.009 0.000 1.014 36 V HN 0.869 nan 8.190 nan 0.000 0.425 37 G N 2.770 111.569 108.800 -0.001 0.000 2.420 37 G HA2 0.760 4.719 3.960 -0.000 0.000 0.331 37 G HA3 0.760 4.719 3.960 -0.000 0.000 0.331 37 G C -1.175 173.731 174.900 0.010 0.000 1.168 37 G CA -0.613 44.501 45.100 0.023 0.000 0.936 37 G HN 0.563 nan 8.290 nan 0.000 0.479 38 L N 0.537 121.811 121.223 0.085 0.000 2.330 38 L HA 0.680 5.020 4.340 -0.000 0.000 0.271 38 L C 0.108 177.115 176.870 0.229 0.000 1.013 38 L CA -0.999 53.908 54.840 0.113 0.000 0.816 38 L CB 2.341 44.486 42.059 0.144 0.000 1.287 38 L HN 0.688 nan 8.230 nan 0.000 0.435 39 K N 0.268 120.794 120.400 0.210 0.000 2.482 39 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 39 K C -0.232 176.478 176.600 0.183 0.000 0.969 39 K CA -0.921 55.460 56.287 0.157 0.000 0.842 39 K CB 1.491 34.035 32.500 0.073 0.000 1.359 39 K HN 0.452 nan 8.250 nan 0.000 0.441 40 N N 0.686 119.442 118.700 0.094 0.000 2.740 40 N HA -0.216 4.523 4.740 -0.000 0.000 0.248 40 N C -1.749 173.850 175.510 0.147 0.000 1.062 40 N CA 1.169 54.261 53.050 0.071 0.000 0.704 40 N CB -1.100 37.421 38.487 0.056 0.000 0.968 40 N HN 0.705 nan 8.380 nan 0.000 0.547 41 Y N -0.500 119.847 120.300 0.078 0.000 2.442 41 Y HA 0.538 5.088 4.550 -0.000 0.000 0.344 41 Y C -0.763 175.191 175.900 0.089 0.000 0.976 41 Y CA -1.582 56.574 58.100 0.094 0.000 1.040 41 Y CB 0.932 39.484 38.460 0.154 0.000 1.228 41 Y HN 0.047 nan 8.280 nan 0.000 0.451 42 D N 5.321 125.724 120.400 0.005 0.000 2.316 42 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 42 D C -2.264 174.081 176.300 0.074 0.000 1.171 42 D CA -2.433 51.515 54.000 -0.086 0.000 0.856 42 D CB 1.971 42.771 40.800 -0.000 0.000 1.090 42 D HN 0.448 nan 8.370 nan 0.000 0.476 43 P HA -0.163 nan 4.420 nan 0.000 0.226 43 P C 1.338 178.797 177.300 0.266 0.000 1.153 43 P CA 0.871 64.127 63.100 0.261 0.000 0.777 43 P CB 0.434 32.218 31.700 0.141 0.000 0.794 44 Q N -0.636 119.297 119.800 0.222 0.000 2.079 44 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 44 Q C 1.069 177.289 176.000 0.367 0.000 0.974 44 Q CA 0.914 56.934 55.803 0.362 0.000 0.840 44 Q CB 0.111 29.090 28.738 0.402 0.000 0.898 44 Q HN 0.043 nan 8.270 nan 0.000 0.430 45 R N 1.010 121.649 120.500 0.232 0.000 2.652 45 R HA 0.046 4.386 4.340 -0.000 0.000 0.272 45 R C 0.147 176.565 176.300 0.195 0.000 1.162 45 R CA -0.143 56.069 56.100 0.187 0.000 1.199 45 R CB -0.155 30.213 30.300 0.114 0.000 1.166 45 R HN 0.197 nan 8.270 nan 0.000 0.597 46 D N 1.316 121.803 120.400 0.145 0.000 2.644 46 D HA -0.012 4.628 4.640 -0.000 0.000 0.252 46 D C 0.610 176.981 176.300 0.118 0.000 1.254 46 D CA 0.345 54.417 54.000 0.120 0.000 0.884 46 D CB 0.221 41.068 40.800 0.079 0.000 1.034 46 D HN 0.107 nan 8.370 nan 0.000 0.473 47 K N -0.002 120.501 120.400 0.173 0.000 2.365 47 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 47 K C 0.799 177.497 176.600 0.163 0.000 1.045 47 K CA 0.263 56.660 56.287 0.183 0.000 0.962 47 K CB 0.240 32.950 32.500 0.351 0.000 0.759 47 K HN 0.153 nan 8.250 nan 0.000 0.469 48 R N -0.052 120.572 120.500 0.206 0.000 2.643 48 R HA 0.104 4.444 4.340 -0.000 0.000 0.270 48 R C -0.447 175.974 176.300 0.203 0.000 1.061 48 R CA -0.157 56.074 56.100 0.218 0.000 1.107 48 R CB 0.215 30.642 30.300 0.211 0.000 0.999 48 R HN -0.031 nan 8.270 nan 0.000 0.460 49 F N 0.594 120.641 119.950 0.162 0.000 2.467 49 F HA 0.311 4.838 4.527 -0.000 0.000 0.336 49 F C -0.788 175.160 175.800 0.247 0.000 1.123 49 F CA -0.284 57.804 58.000 0.147 0.000 0.964 49 F CB 1.715 40.733 39.000 0.031 0.000 1.136 49 F HN 0.286 nan 8.300 nan 0.000 0.447 50 S N 3.747 119.113 115.700 -0.556 0.000 2.707 50 S HA 0.828 5.298 4.470 -0.000 0.000 0.303 50 S C -0.374 173.806 174.600 -0.700 0.000 1.132 50 S CA -0.640 57.402 58.200 -0.264 0.000 1.046 50 S CB 1.325 64.444 63.200 -0.134 0.000 1.004 50 S HN 1.103 nan 8.310 nan 0.000 0.483 51 G N 0.863 109.550 108.800 -0.189 0.000 2.646 51 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 51 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 51 G C -1.556 173.443 174.900 0.165 0.000 1.445 51 G CA -0.527 44.514 45.100 -0.098 0.000 0.814 51 G HN 0.559 nan 8.290 nan 0.000 0.495 52 S N -0.800 114.923 115.700 0.039 0.000 2.472 52 S HA 0.672 5.142 4.470 -0.000 0.000 0.303 52 S C 0.626 175.128 174.600 -0.165 0.000 1.099 52 S CA -0.789 57.403 58.200 -0.013 0.000 1.077 52 S CB 1.047 64.252 63.200 0.010 0.000 1.031 52 S HN 0.479 nan 8.310 nan 0.000 0.487 53 L N 2.292 123.390 121.223 -0.209 0.000 2.766 53 L HA 0.414 4.754 4.340 -0.000 0.000 0.241 53 L C -0.057 176.783 176.870 -0.050 0.000 1.080 53 L CA -0.396 54.258 54.840 -0.310 0.000 0.909 53 L CB -0.246 41.542 42.059 -0.452 0.000 1.277 53 L HN 0.694 nan 8.230 nan 0.000 0.510 54 K N 2.218 123.168 120.400 0.918 0.000 5.919 54 K HA -0.208 4.112 4.320 -0.000 0.000 0.658 54 K C -1.038 175.756 176.600 0.324 0.000 2.204 54 K CA 0.371 56.888 56.287 0.384 0.000 1.592 54 K CB -0.371 32.208 32.500 0.132 0.000 1.855 54 K HN 0.029 nan 8.250 nan 0.000 0.277 55 L N 7.885 129.200 121.223 0.154 0.000 2.371 55 L HA 0.301 4.640 4.340 -0.000 0.000 0.272 55 L C -1.290 175.604 176.870 0.040 0.000 1.124 55 L CA -1.620 53.264 54.840 0.073 0.000 0.816 55 L CB 0.757 42.784 42.059 -0.053 0.000 1.129 55 L HN 0.620 nan 8.230 nan 0.000 0.448 56 P HA -0.047 nan 4.420 nan 0.000 0.221 56 P C 0.181 177.485 177.300 0.007 0.000 1.150 56 P CA 1.209 64.319 63.100 0.017 0.000 0.800 56 P CB 0.283 31.991 31.700 0.013 0.000 0.787 57 N N -1.907 116.791 118.700 -0.002 0.000 2.351 57 N HA 0.122 4.862 4.740 -0.000 0.000 0.254 57 N C -0.388 175.110 175.510 -0.021 0.000 1.241 57 N CA -0.145 52.900 53.050 -0.008 0.000 0.883 57 N CB -0.230 38.254 38.487 -0.005 0.000 1.202 57 N HN 0.030 nan 8.380 nan 0.000 0.512 58 C N 0.296 119.579 119.300 -0.029 0.000 0.168 58 C HA -0.133 4.326 4.460 -0.000 0.000 0.017 58 C C -1.608 173.343 174.990 -0.065 0.000 0.171 58 C CA -0.777 58.214 59.018 -0.046 0.000 0.499 58 C CB -0.630 27.086 27.740 -0.039 0.000 3.212 58 C HN 0.274 nan 8.230 nan 0.000 1.118 59 P HA 0.095 nan 4.420 nan 0.000 0.231 59 P C 0.993 178.252 177.300 -0.068 0.000 1.168 59 P CA 2.204 65.247 63.100 -0.095 0.000 0.779 59 P CB -0.035 31.596 31.700 -0.114 0.000 0.844 60 R N -4.032 116.436 120.500 -0.054 0.000 3.385 60 R HA -0.145 4.194 4.340 -0.000 0.000 0.368 60 R C -1.629 174.642 176.300 -0.048 0.000 0.508 60 R CA 1.575 57.649 56.100 -0.044 0.000 1.497 60 R CB -3.762 26.516 30.300 -0.037 0.000 1.814 60 R HN 0.233 nan 8.270 nan 0.000 0.356 61 P HA 0.191 nan 4.420 nan 0.000 0.245 61 P C -0.883 176.382 177.300 -0.059 0.000 1.206 61 P CA 0.673 63.739 63.100 -0.057 0.000 0.781 61 P CB 0.117 31.781 31.700 -0.060 0.000 0.994 62 N N 0.215 118.882 118.700 -0.056 0.000 2.527 62 N HA -0.199 4.541 4.740 -0.000 0.000 0.293 62 N C -0.033 175.443 175.510 -0.058 0.000 1.283 62 N CA -0.028 52.989 53.050 -0.054 0.000 0.702 62 N CB -0.652 37.806 38.487 -0.048 0.000 0.937 62 N HN 0.116 nan 8.380 nan 0.000 0.536 63 M N 2.515 122.082 119.600 -0.054 0.000 2.261 63 M HA -0.011 4.468 4.480 -0.000 0.000 0.350 63 M C -0.338 175.937 176.300 -0.041 0.000 1.343 63 M CA 0.494 55.765 55.300 -0.049 0.000 1.003 63 M CB 0.295 32.876 32.600 -0.032 0.000 1.848 63 M HN 0.450 nan 8.290 nan 0.000 0.456 64 S N 6.255 121.924 115.700 -0.052 0.000 2.545 64 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 64 S C -0.319 174.363 174.600 0.136 0.000 1.299 64 S CA -0.603 57.611 58.200 0.023 0.000 1.048 64 S CB 0.511 63.577 63.200 -0.224 0.000 0.938 64 S HN 0.640 nan 8.310 nan 0.000 0.496 65 I N 1.502 122.155 120.570 0.138 0.000 2.689 65 I HA 0.460 4.630 4.170 -0.000 0.000 0.299 65 I C -0.705 175.273 176.117 -0.231 0.000 1.059 65 I CA -0.587 60.677 61.300 -0.061 0.000 1.055 65 I CB 1.908 39.865 38.000 -0.072 0.000 1.243 65 I HN 0.516 nan 8.210 nan 0.000 0.425 66 C N 5.246 124.283 119.300 -0.439 0.000 2.561 66 C HA 0.659 5.119 4.460 -0.000 0.000 0.319 66 C C -0.203 174.685 174.990 -0.170 0.000 1.198 66 C CA -0.730 58.008 59.018 -0.466 0.000 1.665 66 C CB 1.593 28.981 27.740 -0.587 0.000 2.258 66 C HN 0.655 nan 8.230 nan 0.000 0.493 67 I N 2.218 122.736 120.570 -0.087 0.000 2.465 67 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 67 I C -1.472 174.692 176.117 0.079 0.000 1.014 67 I CA -0.479 60.820 61.300 -0.002 0.000 1.093 67 I CB 0.947 38.917 38.000 -0.050 0.000 1.267 67 I HN 0.692 nan 8.210 nan 0.000 0.431 68 F N 7.553 127.495 119.950 -0.014 0.000 2.402 68 F HA 0.849 5.375 4.527 -0.000 0.000 0.355 68 F C -0.034 175.764 175.800 -0.004 0.000 1.123 68 F CA -0.057 57.939 58.000 -0.007 0.000 1.021 68 F CB 1.126 40.122 39.000 -0.008 0.000 1.160 68 F HN 0.541 nan 8.300 nan 0.000 0.451 69 G N 4.350 112.753 108.800 -0.661 0.000 2.321 69 G HA2 0.327 4.287 3.960 -0.000 0.000 0.296 69 G HA3 0.327 4.287 3.960 -0.000 0.000 0.296 69 G C -2.120 172.575 174.900 -0.341 0.000 1.287 69 G CA -0.844 43.992 45.100 -0.439 0.000 0.846 69 G HN 0.447 nan 8.290 nan 0.000 0.508 70 D N -0.479 119.831 120.400 -0.150 0.000 2.621 70 D HA 0.699 5.339 4.640 -0.000 0.000 0.255 70 D C 0.938 177.233 176.300 -0.008 0.000 1.122 70 D CA 0.493 54.462 54.000 -0.052 0.000 1.096 70 D CB 1.290 42.122 40.800 0.053 0.000 1.282 70 D HN 0.782 nan 8.370 nan 0.000 0.619 71 A N -0.211 122.641 122.820 0.053 0.000 2.632 71 A HA 0.232 4.552 4.320 -0.000 0.000 0.229 71 A C 0.640 178.311 177.584 0.145 0.000 1.047 71 A CA 0.905 52.988 52.037 0.078 0.000 0.754 71 A CB -0.584 18.480 19.000 0.107 0.000 0.969 71 A HN 0.743 nan 8.150 nan 0.000 0.509 72 F N 0.032 119.940 119.950 -0.069 0.000 2.516 72 F HA -0.322 4.204 4.527 -0.000 0.000 0.753 72 F C 1.147 176.868 175.800 -0.133 0.000 0.486 72 F CA 2.406 60.350 58.000 -0.092 0.000 0.796 72 F CB -1.380 37.555 39.000 -0.108 0.000 1.634 72 F HN 0.682 nan 8.300 nan 0.000 0.279 73 D N 1.041 121.401 120.400 -0.066 0.000 2.123 73 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 73 D C 1.990 178.185 176.300 -0.175 0.000 0.992 73 D CA 2.240 56.147 54.000 -0.155 0.000 0.833 73 D CB -0.303 40.409 40.800 -0.147 0.000 0.954 73 D HN 0.336 nan 8.370 nan 0.000 0.455 74 V N 0.636 120.468 119.914 -0.136 0.000 2.427 74 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 74 V C 2.189 178.210 176.094 -0.121 0.000 1.051 74 V CA 1.857 64.086 62.300 -0.118 0.000 1.048 74 V CB -0.519 31.248 31.823 -0.094 0.000 0.666 74 V HN 0.231 nan 8.190 nan 0.000 0.456 75 D N 0.181 120.497 120.400 -0.141 0.000 2.117 75 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 75 D C 2.380 178.573 176.300 -0.178 0.000 0.982 75 D CA 1.155 55.070 54.000 -0.142 0.000 0.828 75 D CB -0.076 40.638 40.800 -0.144 0.000 0.967 75 D HN 0.162 nan 8.370 nan 0.000 0.464 76 R N 0.455 120.790 120.500 -0.275 0.000 2.081 76 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 76 R C 2.262 178.481 176.300 -0.136 0.000 1.131 76 R CA 1.070 57.026 56.100 -0.239 0.000 0.960 76 R CB -1.016 29.095 30.300 -0.316 0.000 0.856 76 R HN 0.230 nan 8.270 nan 0.000 0.436 77 A N 1.608 124.351 122.820 -0.129 0.000 1.902 77 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 77 A C 2.101 179.642 177.584 -0.072 0.000 1.181 77 A CA 1.587 53.569 52.037 -0.091 0.000 0.623 77 A CB -0.304 18.641 19.000 -0.092 0.000 0.818 77 A HN 0.262 nan 8.150 nan 0.000 0.443 78 K N -0.093 120.262 120.400 -0.075 0.000 2.097 78 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 78 K C 2.320 178.894 176.600 -0.044 0.000 1.050 78 K CA 1.415 57.669 56.287 -0.055 0.000 0.938 78 K CB -0.187 32.282 32.500 -0.052 0.000 0.718 78 K HN 0.414 nan 8.250 nan 0.000 0.442 79 S N 0.760 116.429 115.700 -0.053 0.000 2.368 79 S HA -0.155 4.314 4.470 -0.000 0.000 0.225 79 S C 2.118 176.710 174.600 -0.013 0.000 1.030 79 S CA 1.109 59.287 58.200 -0.037 0.000 0.999 79 S CB -0.316 62.855 63.200 -0.048 0.000 0.844 79 S HN 0.387 nan 8.310 nan 0.000 0.459 80 C N 0.467 119.761 119.300 -0.010 0.000 2.432 80 C HA 0.252 4.712 4.460 -0.000 0.000 0.280 80 C C 2.147 177.135 174.990 -0.004 0.000 1.353 80 C CA 0.406 59.430 59.018 0.009 0.000 1.766 80 C CB -1.420 26.314 27.740 -0.010 0.000 1.924 80 C HN 0.795 nan 8.230 nan 0.000 0.509 81 G N 0.017 108.807 108.800 -0.016 0.000 2.141 81 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.231 81 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.231 81 G C 0.133 175.025 174.900 -0.012 0.000 0.984 81 G CA 0.349 45.443 45.100 -0.011 0.000 0.660 81 G HN 0.950 nan 8.290 nan 0.000 0.525 82 V N -0.809 119.087 119.914 -0.031 0.000 2.953 82 V HA 0.675 4.795 4.120 -0.000 0.000 0.304 82 V C 0.670 176.722 176.094 -0.070 0.000 1.073 82 V CA -0.676 61.597 62.300 -0.045 0.000 1.064 82 V CB 1.454 33.234 31.823 -0.072 0.000 1.047 82 V HN 0.468 nan 8.190 nan 0.000 0.478 83 D N 2.038 122.362 120.400 -0.128 0.000 2.382 83 D HA 0.419 5.059 4.640 -0.000 0.000 0.245 83 D C -0.158 176.051 176.300 -0.152 0.000 1.120 83 D CA 0.033 53.935 54.000 -0.164 0.000 0.890 83 D CB 1.733 42.330 40.800 -0.337 0.000 1.201 83 D HN 1.043 nan 8.370 nan 0.000 0.433 84 A N 3.007 125.771 122.820 -0.093 0.000 2.343 84 A HA 0.495 4.815 4.320 -0.000 0.000 0.316 84 A C -0.499 177.066 177.584 -0.033 0.000 1.104 84 A CA -0.941 51.055 52.037 -0.069 0.000 0.768 84 A CB 1.547 20.506 19.000 -0.068 0.000 1.213 84 A HN 0.711 nan 8.150 nan 0.000 0.456 85 M N 3.004 122.614 119.600 0.016 0.000 2.114 85 M HA 0.407 4.887 4.480 -0.000 0.000 0.332 85 M C -0.543 175.752 176.300 -0.010 0.000 1.014 85 M CA -0.070 55.294 55.300 0.107 0.000 0.956 85 M CB 1.016 33.804 32.600 0.312 0.000 1.551 85 M HN 0.677 nan 8.290 nan 0.000 0.427 86 S N 2.584 118.257 115.700 -0.046 0.000 2.632 86 S HA 0.126 4.596 4.470 -0.000 0.000 0.267 86 S C 0.963 175.434 174.600 -0.215 0.000 1.276 86 S CA -0.754 57.343 58.200 -0.173 0.000 0.998 86 S CB 1.798 64.952 63.200 -0.077 0.000 0.953 86 S HN 0.724 nan 8.310 nan 0.000 0.547 87 V N 1.358 121.083 119.914 -0.316 0.000 2.407 87 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 87 V C 1.527 177.661 176.094 0.067 0.000 1.055 87 V CA 2.031 64.219 62.300 -0.187 0.000 1.049 87 V CB -0.552 31.196 31.823 -0.125 0.000 0.662 87 V HN 0.795 nan 8.190 nan 0.000 0.455 88 D N 0.518 120.937 120.400 0.031 0.000 2.144 88 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 88 D C 1.721 178.074 176.300 0.089 0.000 0.978 88 D CA 1.726 55.759 54.000 0.055 0.000 0.833 88 D CB -0.294 40.523 40.800 0.029 0.000 0.961 88 D HN 0.830 nan 8.370 nan 0.000 0.470 89 D N 0.875 121.344 120.400 0.114 0.000 2.269 89 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 89 D C 2.243 178.628 176.300 0.141 0.000 0.963 89 D CA 0.153 54.224 54.000 0.119 0.000 0.864 89 D CB -0.792 40.077 40.800 0.115 0.000 0.936 89 D HN 0.225 nan 8.370 nan 0.000 0.505 90 L N -0.369 120.990 121.223 0.228 0.000 1.990 90 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 90 L C 1.856 178.752 176.870 0.043 0.000 1.072 90 L CA 1.631 56.548 54.840 0.127 0.000 0.755 90 L CB -0.117 42.043 42.059 0.168 0.000 0.889 90 L HN -0.127 nan 8.230 nan 0.000 0.432 91 K N 0.038 120.473 120.400 0.060 0.000 2.097 91 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 91 K C 2.009 178.624 176.600 0.025 0.000 1.049 91 K CA 1.082 57.388 56.287 0.032 0.000 0.933 91 K CB -0.187 32.335 32.500 0.036 0.000 0.717 91 K HN 0.155 nan 8.250 nan 0.000 0.442 92 K N 0.637 121.059 120.400 0.036 0.000 2.057 92 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 92 K C 2.072 178.684 176.600 0.021 0.000 1.049 92 K CA 1.197 57.501 56.287 0.029 0.000 0.931 92 K CB -0.474 32.047 32.500 0.035 0.000 0.714 92 K HN 0.191 nan 8.250 nan 0.000 0.440 93 L N 1.318 122.554 121.223 0.021 0.000 2.093 93 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 93 L C 2.449 179.314 176.870 -0.008 0.000 1.085 93 L CA 1.038 55.883 54.840 0.008 0.000 0.755 93 L CB -0.585 41.476 42.059 0.003 0.000 0.904 93 L HN 0.376 nan 8.230 nan 0.000 0.435 94 N N 0.393 119.083 118.700 -0.016 0.000 2.149 94 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 94 N C 1.750 177.253 175.510 -0.011 0.000 1.019 94 N CA 1.065 54.101 53.050 -0.022 0.000 0.857 94 N CB 0.217 38.692 38.487 -0.021 0.000 0.997 94 N HN 0.215 nan 8.380 nan 0.000 0.426 95 K N 0.878 121.277 120.400 -0.002 0.000 2.057 95 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 95 K C 0.350 176.952 176.600 0.002 0.000 1.050 95 K CA 0.886 57.174 56.287 0.001 0.000 0.935 95 K CB -0.721 31.783 32.500 0.006 0.000 0.715 95 K HN 0.562 nan 8.250 nan 0.000 0.439 96 N N 0.694 119.397 118.700 0.005 0.000 2.546 96 N HA 0.155 4.895 4.740 -0.000 0.000 0.238 96 N C 0.034 175.547 175.510 0.006 0.000 0.984 96 N CA -0.355 52.699 53.050 0.007 0.000 0.935 96 N CB 1.346 39.840 38.487 0.012 0.000 1.122 96 N HN -0.171 nan 8.380 nan 0.000 0.510 97 K N 0.990 121.392 120.400 0.003 0.000 2.148 97 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 97 K C 1.744 178.349 176.600 0.009 0.000 1.050 97 K CA 0.568 56.856 56.287 0.002 0.000 0.942 97 K CB 0.038 32.537 32.500 -0.001 0.000 0.724 97 K HN 0.404 nan 8.250 nan 0.000 0.446 98 K N 1.476 121.883 120.400 0.011 0.000 2.032 98 K HA -0.144 4.175 4.320 -0.000 0.000 0.209 98 K C 1.869 178.483 176.600 0.024 0.000 1.048 98 K CA 1.403 57.700 56.287 0.016 0.000 0.927 98 K CB -0.164 32.345 32.500 0.015 0.000 0.712 98 K HN 0.075 nan 8.250 nan 0.000 0.441 99 L N 1.251 122.489 121.223 0.026 0.000 2.056 99 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 99 L C 2.657 179.554 176.870 0.045 0.000 1.078 99 L CA 0.923 55.785 54.840 0.036 0.000 0.749 99 L CB -1.176 40.904 42.059 0.036 0.000 0.901 99 L HN 0.233 nan 8.230 nan 0.000 0.433 100 I N 0.805 121.393 120.570 0.031 0.000 2.226 100 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 100 I C 2.364 178.506 176.117 0.042 0.000 1.100 100 I CA 1.513 62.828 61.300 0.026 0.000 1.374 100 I CB -0.254 37.742 38.000 -0.006 0.000 1.057 100 I HN 0.309 nan 8.210 nan 0.000 0.413 101 K N 0.386 120.807 120.400 0.034 0.000 2.057 101 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 101 K C 2.014 178.653 176.600 0.065 0.000 1.049 101 K CA 1.523 57.833 56.287 0.040 0.000 0.931 101 K CB -0.102 32.414 32.500 0.027 0.000 0.714 101 K HN 0.133 nan 8.250 nan 0.000 0.440 102 K N 0.947 121.387 120.400 0.066 0.000 2.057 102 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 102 K C 1.903 178.581 176.600 0.129 0.000 1.049 102 K CA 0.777 57.111 56.287 0.078 0.000 0.931 102 K CB -0.362 32.178 32.500 0.066 0.000 0.714 102 K HN 0.007 nan 8.250 nan 0.000 0.440 103 L N 0.357 121.675 121.223 0.159 0.000 2.046 103 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 103 L C 2.183 179.275 176.870 0.370 0.000 1.077 103 L CA 1.738 56.730 54.840 0.254 0.000 0.747 103 L CB -0.930 41.257 42.059 0.213 0.000 0.896 103 L HN 0.193 nan 8.230 nan 0.000 0.432 104 S N -0.387 115.490 115.700 0.295 0.000 2.383 104 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 104 S C 2.020 176.785 174.600 0.275 0.000 1.026 104 S CA 1.490 59.906 58.200 0.360 0.000 0.981 104 S CB -0.288 63.005 63.200 0.156 0.000 0.818 104 S HN 0.722 nan 8.310 nan 0.000 0.472 105 K N 0.908 121.404 120.400 0.161 0.000 2.097 105 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 105 K C 2.232 178.857 176.600 0.042 0.000 1.050 105 K CA 1.355 57.695 56.287 0.088 0.000 0.938 105 K CB -0.320 32.209 32.500 0.049 0.000 0.718 105 K HN 0.264 nan 8.250 nan 0.000 0.442 106 K N -0.076 120.351 120.400 0.045 0.000 2.148 106 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 106 K C -0.366 175.954 176.600 -0.467 0.000 1.050 106 K CA 0.865 57.041 56.287 -0.185 0.000 0.942 106 K CB 0.098 32.502 32.500 -0.160 0.000 0.724 106 K HN 0.132 nan 8.250 nan 0.000 0.446 107 Y N -0.244 120.009 120.300 -0.079 0.000 2.468 107 Y HA 0.199 4.748 4.550 -0.000 0.000 0.342 107 Y C 0.824 176.616 175.900 -0.180 0.000 1.021 107 Y CA -1.125 56.847 58.100 -0.214 0.000 1.079 107 Y CB 1.447 39.620 38.460 -0.478 0.000 1.226 107 Y HN -0.105 nan 8.280 nan 0.000 0.460 108 N N 1.273 119.954 118.700 -0.031 0.000 2.207 108 N HA 0.061 4.801 4.740 -0.000 0.000 0.182 108 N C -0.274 175.254 175.510 0.030 0.000 1.020 108 N CA 0.905 53.962 53.050 0.012 0.000 0.858 108 N CB 0.260 38.748 38.487 0.003 0.000 0.991 108 N HN 0.733 nan 8.380 nan 0.000 0.427 109 A N -0.639 122.131 122.820 -0.084 0.000 2.469 109 A HA 0.683 5.003 4.320 -0.000 0.000 0.299 109 A C -1.586 175.829 177.584 -0.282 0.000 1.098 109 A CA -0.549 51.470 52.037 -0.030 0.000 0.737 109 A CB 0.961 19.973 19.000 0.019 0.000 1.312 109 A HN 0.063 nan 8.150 nan 0.000 0.414 110 F N 0.144 120.091 119.950 -0.006 0.000 2.551 110 F HA 0.680 5.207 4.527 -0.000 0.000 0.316 110 F C -0.124 175.636 175.800 -0.068 0.000 1.089 110 F CA -0.410 57.555 58.000 -0.057 0.000 0.915 110 F CB 2.100 41.030 39.000 -0.116 0.000 1.186 110 F HN 0.358 nan 8.300 nan 0.000 0.456 111 I N 2.272 122.906 120.570 0.106 0.000 2.569 111 I HA 0.814 4.984 4.170 -0.000 0.000 0.296 111 I C -0.651 175.517 176.117 0.086 0.000 1.028 111 I CA -0.807 60.529 61.300 0.060 0.000 1.082 111 I CB 2.008 40.023 38.000 0.026 0.000 1.264 111 I HN 0.701 nan 8.210 nan 0.000 0.429 112 A N 3.427 126.289 122.820 0.070 0.000 2.498 112 A HA 0.718 5.037 4.320 -0.000 0.000 0.298 112 A C -0.659 177.005 177.584 0.134 0.000 1.075 112 A CA -0.553 51.573 52.037 0.148 0.000 0.714 112 A CB 1.544 20.621 19.000 0.129 0.000 1.299 112 A HN 0.574 nan 8.150 nan 0.000 0.407 113 S N 0.750 116.545 115.700 0.159 0.000 2.549 113 S HA 0.066 4.536 4.470 -0.000 0.000 0.286 113 S C 1.054 175.752 174.600 0.163 0.000 1.314 113 S CA -0.019 58.262 58.200 0.134 0.000 1.062 113 S CB 0.634 63.916 63.200 0.137 0.000 0.865 113 S HN 0.744 nan 8.310 nan 0.000 0.498 114 E N 1.787 122.071 120.200 0.140 0.000 2.110 114 E HA -0.127 4.222 4.350 -0.000 0.000 0.193 114 E C 1.824 178.503 176.600 0.133 0.000 0.988 114 E CA 0.931 57.410 56.400 0.131 0.000 0.804 114 E CB -0.114 29.651 29.700 0.108 0.000 0.745 114 E HN 0.483 nan 8.360 nan 0.000 0.458 115 V N 1.596 121.588 119.914 0.130 0.000 2.490 115 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 115 V C 2.181 178.352 176.094 0.129 0.000 1.061 115 V CA 1.334 63.698 62.300 0.107 0.000 1.064 115 V CB -0.435 31.438 31.823 0.082 0.000 0.670 115 V HN 0.301 nan 8.190 nan 0.000 0.461 116 L N 0.156 121.489 121.223 0.183 0.000 2.362 116 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 116 L C 2.435 179.424 176.870 0.199 0.000 1.134 116 L CA 0.973 55.967 54.840 0.256 0.000 0.807 116 L CB -0.743 41.608 42.059 0.487 0.000 0.927 116 L HN 0.454 nan 8.230 nan 0.000 0.447 117 I N -1.472 119.200 120.570 0.170 0.000 2.264 117 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 117 I C 2.231 178.435 176.117 0.144 0.000 1.111 117 I CA 1.553 62.964 61.300 0.185 0.000 1.382 117 I CB -0.672 37.466 38.000 0.229 0.000 1.060 117 I HN 0.053 nan 8.210 nan 0.000 0.418 118 K N 0.703 121.164 120.400 0.101 0.000 2.026 118 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 118 K C 2.237 178.869 176.600 0.052 0.000 1.048 118 K CA 2.007 58.333 56.287 0.065 0.000 0.929 118 K CB -0.414 32.115 32.500 0.050 0.000 0.713 118 K HN 0.541 nan 8.250 nan 0.000 0.439 119 Q N 0.485 120.321 119.800 0.060 0.000 2.084 119 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 119 Q C 2.324 178.312 176.000 -0.020 0.000 0.978 119 Q CA 1.504 57.329 55.803 0.037 0.000 0.844 119 Q CB -0.283 28.504 28.738 0.082 0.000 0.898 119 Q HN 0.232 nan 8.270 nan 0.000 0.426 120 V N 1.419 121.293 119.914 -0.066 0.000 2.261 120 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 120 V C -0.972 175.101 176.094 -0.034 0.000 1.047 120 V CA 1.659 63.848 62.300 -0.186 0.000 1.015 120 V CB -1.015 30.582 31.823 -0.378 0.000 0.642 120 V HN 0.197 nan 8.190 nan 0.000 0.446 121 P HA -0.117 nan 4.420 nan 0.000 0.218 121 P C 1.603 178.904 177.300 0.001 0.000 1.148 121 P CA 1.371 64.517 63.100 0.076 0.000 0.822 121 P CB -0.287 31.436 31.700 0.038 0.000 0.784 122 R N -0.714 119.783 120.500 -0.005 0.000 2.070 122 R HA -0.038 4.301 4.340 -0.000 0.000 0.233 122 R C 2.229 178.515 176.300 -0.023 0.000 1.137 122 R CA 1.149 57.241 56.100 -0.014 0.000 0.945 122 R CB -1.590 28.706 30.300 -0.006 0.000 0.845 122 R HN 0.243 nan 8.270 nan 0.000 0.430 123 L N 0.219 121.421 121.223 -0.035 0.000 2.049 123 L HA -0.040 4.300 4.340 -0.000 0.000 0.203 123 L C 2.350 179.183 176.870 -0.061 0.000 1.074 123 L CA 1.203 56.016 54.840 -0.045 0.000 0.749 123 L CB -1.147 40.882 42.059 -0.050 0.000 0.907 123 L HN 0.091 nan 8.230 nan 0.000 0.439 124 L N -0.178 120.988 121.223 -0.095 0.000 2.270 124 L HA 0.109 4.449 4.340 -0.000 0.000 0.210 124 L C 2.624 179.446 176.870 -0.080 0.000 1.104 124 L CA 1.240 56.007 54.840 -0.122 0.000 0.804 124 L CB -1.469 40.455 42.059 -0.225 0.000 0.937 124 L HN 0.192 nan 8.230 nan 0.000 0.450 125 G N 0.705 109.486 108.800 -0.031 0.000 2.469 125 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 125 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 125 G C -0.588 174.298 174.900 -0.024 0.000 1.136 125 G CA 0.722 45.824 45.100 0.004 0.000 0.759 125 G HN 0.314 nan 8.290 nan 0.000 0.562 126 P HA -0.079 nan 4.420 nan 0.000 0.217 126 P C 2.026 179.307 177.300 -0.032 0.000 1.150 126 P CA 1.048 64.129 63.100 -0.032 0.000 0.832 126 P CB 0.075 31.758 31.700 -0.029 0.000 0.787 127 Q N -1.085 118.690 119.800 -0.041 0.000 2.062 127 Q HA -0.014 4.326 4.340 -0.000 0.000 0.196 127 Q C 2.175 178.145 176.000 -0.050 0.000 0.967 127 Q CA 1.173 56.951 55.803 -0.042 0.000 0.832 127 Q CB -1.086 27.622 28.738 -0.049 0.000 0.899 127 Q HN 0.258 nan 8.270 nan 0.000 0.442 128 L N 0.555 121.729 121.223 -0.081 0.000 2.056 128 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 128 L C 2.534 179.394 176.870 -0.017 0.000 1.078 128 L CA 1.445 56.224 54.840 -0.102 0.000 0.749 128 L CB -0.984 40.951 42.059 -0.207 0.000 0.901 128 L HN 0.120 nan 8.230 nan 0.000 0.433 129 S N 0.091 115.795 115.700 0.007 0.000 2.368 129 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 129 S C 2.070 176.659 174.600 -0.018 0.000 1.030 129 S CA 1.698 59.902 58.200 0.007 0.000 0.999 129 S CB -0.139 63.043 63.200 -0.031 0.000 0.844 129 S HN 0.580 nan 8.310 nan 0.000 0.459 130 K N 0.957 121.342 120.400 -0.025 0.000 2.057 130 K HA 0.071 4.391 4.320 -0.000 0.000 0.207 130 K C 2.168 178.748 176.600 -0.034 0.000 1.049 130 K CA 1.400 57.669 56.287 -0.031 0.000 0.931 130 K CB -0.673 31.813 32.500 -0.024 0.000 0.714 130 K HN 0.316 nan 8.250 nan 0.000 0.440 131 A N 1.000 123.809 122.820 -0.018 0.000 1.969 131 A HA 0.114 4.433 4.320 -0.000 0.000 0.218 131 A C 1.997 179.569 177.584 -0.021 0.000 1.169 131 A CA 1.414 53.447 52.037 -0.006 0.000 0.635 131 A CB -0.891 18.126 19.000 0.028 0.000 0.810 131 A HN 0.719 nan 8.150 nan 0.000 0.445 132 G N -1.786 107.002 108.800 -0.020 0.000 2.157 132 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 132 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 132 G C 0.729 175.678 174.900 0.082 0.000 0.982 132 G CA 0.816 45.894 45.100 -0.036 0.000 0.650 132 G HN 0.411 nan 8.290 nan 0.000 0.527 133 K N -0.439 120.018 120.400 0.096 0.000 2.486 133 K HA 0.301 4.621 4.320 -0.000 0.000 0.194 133 K C 0.890 177.520 176.600 0.051 0.000 1.033 133 K CA -0.350 56.018 56.287 0.135 0.000 1.004 133 K CB -0.212 32.329 32.500 0.069 0.000 0.798 133 K HN 0.470 nan 8.250 nan 0.000 0.495 134 F N 1.902 121.825 119.950 -0.046 0.000 2.635 134 F HA 0.006 4.533 4.527 -0.000 0.000 0.379 134 F C -1.984 173.826 175.800 0.017 0.000 1.094 134 F CA -2.167 55.791 58.000 -0.070 0.000 1.300 134 F CB 0.298 39.274 39.000 -0.041 0.000 1.035 134 F HN -0.009 nan 8.300 nan 0.000 0.581 135 P HA 0.137 nan 4.420 nan 0.000 0.274 135 P C -1.064 176.039 177.300 -0.329 0.000 1.237 135 P CA -0.261 62.498 63.100 -0.569 0.000 0.793 135 P CB 0.615 31.973 31.700 -0.570 0.000 0.977 136 T N -0.918 113.608 114.554 -0.046 0.000 2.767 136 T HA 0.519 4.868 4.350 -0.000 0.000 0.284 136 T C -2.568 172.162 174.700 0.050 0.000 0.973 136 T CA -2.441 59.694 62.100 0.058 0.000 0.996 136 T CB 0.685 69.600 68.868 0.078 0.000 0.927 136 T HN 0.147 nan 8.240 nan 0.000 0.456 137 P HA 0.440 nan 4.420 nan 0.000 0.278 137 P C -0.545 176.803 177.300 0.081 0.000 1.238 137 P CA -0.522 62.635 63.100 0.094 0.000 0.794 137 P CB 1.299 33.076 31.700 0.128 0.000 0.955 138 V N -0.881 119.080 119.914 0.079 0.000 3.049 138 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 138 V C 0.051 176.195 176.094 0.083 0.000 1.148 138 V CA -1.135 61.207 62.300 0.071 0.000 0.990 138 V CB 1.375 33.234 31.823 0.060 0.000 1.039 138 V HN 0.645 nan 8.190 nan 0.000 0.430 139 S N 0.653 116.402 115.700 0.081 0.000 2.573 139 S HA 0.138 4.608 4.470 -0.000 0.000 0.277 139 S C 0.943 175.612 174.600 0.114 0.000 1.346 139 S CA 0.905 59.161 58.200 0.094 0.000 1.034 139 S CB 0.221 63.466 63.200 0.074 0.000 0.879 139 S HN 1.254 nan 8.310 nan 0.000 0.528 140 H N 2.025 121.117 119.070 0.037 0.000 2.387 140 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 140 H C 1.253 176.602 175.328 0.035 0.000 1.090 140 H CA 2.057 58.129 56.048 0.040 0.000 1.332 140 H CB -0.059 29.700 29.762 -0.005 0.000 1.386 140 H HN 0.777 nan 8.280 nan 0.000 0.516 141 N N 0.596 119.319 118.700 0.038 0.000 2.546 141 N HA 0.030 4.770 4.740 -0.000 0.000 0.286 141 N C -0.880 174.654 175.510 0.041 0.000 1.259 141 N CA -0.168 52.761 53.050 -0.202 0.000 0.939 141 N CB 0.122 38.440 38.487 -0.282 0.000 1.243 141 N HN 0.274 nan 8.380 nan 0.000 0.511 142 D N 0.699 121.208 120.400 0.182 0.000 2.387 142 D HA 0.124 4.764 4.640 -0.000 0.000 0.251 142 D C -0.698 175.754 176.300 0.253 0.000 1.141 142 D CA -0.316 53.786 54.000 0.170 0.000 0.987 142 D CB 1.166 42.032 40.800 0.110 0.000 1.116 142 D HN 0.305 nan 8.370 nan 0.000 0.491 143 D N 2.150 122.647 120.400 0.161 0.000 2.373 143 D HA 0.092 4.731 4.640 -0.000 0.000 0.227 143 D C 0.710 177.064 176.300 0.089 0.000 1.091 143 D CA -0.447 53.631 54.000 0.130 0.000 0.840 143 D CB 1.171 42.041 40.800 0.116 0.000 1.060 143 D HN 0.178 nan 8.370 nan 0.000 0.502 144 L N 2.213 123.467 121.223 0.053 0.000 2.217 144 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 144 L C 2.034 178.922 176.870 0.031 0.000 1.107 144 L CA 0.779 55.633 54.840 0.023 0.000 0.783 144 L CB -1.154 40.890 42.059 -0.024 0.000 0.919 144 L HN 0.505 nan 8.230 nan 0.000 0.442 145 Y N 0.809 121.089 120.300 -0.032 0.000 2.128 145 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 145 Y C 2.394 178.284 175.900 -0.017 0.000 1.154 145 Y CA 1.784 59.867 58.100 -0.030 0.000 1.149 145 Y CB -0.571 37.872 38.460 -0.029 0.000 0.976 145 Y HN 0.152 nan 8.280 nan 0.000 0.505 146 G N 0.137 109.003 108.800 0.110 0.000 2.418 146 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.217 146 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.217 146 G C 1.735 176.597 174.900 -0.063 0.000 1.158 146 G CA 0.880 46.002 45.100 0.037 0.000 0.771 146 G HN 0.206 nan 8.290 nan 0.000 0.545 147 K N 0.361 120.733 120.400 -0.047 0.000 2.057 147 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 147 K C 2.653 179.195 176.600 -0.097 0.000 1.050 147 K CA 0.707 56.963 56.287 -0.052 0.000 0.935 147 K CB -0.918 31.569 32.500 -0.023 0.000 0.715 147 K HN 0.280 nan 8.250 nan 0.000 0.439 148 V N 1.502 121.324 119.914 -0.154 0.000 2.343 148 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 148 V C 2.256 178.215 176.094 -0.225 0.000 1.051 148 V CA 2.107 64.295 62.300 -0.186 0.000 1.036 148 V CB -0.823 30.858 31.823 -0.237 0.000 0.654 148 V HN 0.353 nan 8.190 nan 0.000 0.451 149 T N -0.523 113.833 114.554 -0.330 0.000 2.708 149 T HA -0.227 4.123 4.350 -0.000 0.000 0.266 149 T C 1.836 176.455 174.700 -0.136 0.000 1.037 149 T CA 1.793 63.727 62.100 -0.276 0.000 1.146 149 T CB -0.390 68.308 68.868 -0.284 0.000 0.865 149 T HN 0.503 nan 8.240 nan 0.000 0.435 150 D N 1.197 121.537 120.400 -0.099 0.000 2.097 150 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 150 D C 2.342 178.620 176.300 -0.037 0.000 0.984 150 D CA 1.435 55.403 54.000 -0.053 0.000 0.826 150 D CB -0.304 40.468 40.800 -0.045 0.000 0.973 150 D HN 0.359 nan 8.370 nan 0.000 0.460 151 V N -0.447 119.440 119.914 -0.044 0.000 2.594 151 V HA -0.110 4.009 4.120 -0.000 0.000 0.253 151 V C 2.571 178.648 176.094 -0.028 0.000 1.069 151 V CA 1.545 63.833 62.300 -0.021 0.000 1.082 151 V CB -0.829 30.979 31.823 -0.024 0.000 0.680 151 V HN 0.060 nan 8.190 nan 0.000 0.469 152 R N 0.868 121.336 120.500 -0.054 0.000 2.105 152 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 152 R C 1.139 177.411 176.300 -0.046 0.000 1.135 152 R CA 1.720 57.786 56.100 -0.055 0.000 0.967 152 R CB -0.163 30.094 30.300 -0.072 0.000 0.861 152 R HN 0.585 nan 8.270 nan 0.000 0.442 153 S N 0.476 116.154 115.700 -0.038 0.000 2.383 153 S HA 0.087 4.556 4.470 -0.000 0.000 0.227 153 S C -0.755 173.828 174.600 -0.029 0.000 1.261 153 S CA -0.443 57.731 58.200 -0.042 0.000 1.262 153 S CB 1.353 64.533 63.200 -0.034 0.000 0.992 153 S HN 0.341 nan 8.310 nan 0.000 0.491 154 T N 0.104 114.648 114.554 -0.017 0.000 3.053 154 T HA 0.456 4.806 4.350 -0.000 0.000 0.363 154 T C 0.331 175.001 174.700 -0.051 0.000 1.239 154 T CA -0.803 61.326 62.100 0.048 0.000 1.071 154 T CB -0.136 68.812 68.868 0.133 0.000 1.089 154 T HN 0.148 nan 8.240 nan 0.000 0.527 155 I N 1.901 122.476 120.570 0.008 0.000 2.821 155 I HA -0.217 3.953 4.170 -0.000 0.000 0.181 155 I C 0.358 176.489 176.117 0.024 0.000 0.900 155 I CA 1.115 62.422 61.300 0.013 0.000 2.655 155 I CB -0.237 37.771 38.000 0.014 0.000 0.659 155 I HN 0.671 nan 8.210 nan 0.000 0.359 156 K N 5.386 125.809 120.400 0.039 0.000 2.206 156 K HA 0.409 4.729 4.320 -0.000 0.000 0.264 156 K C -0.707 175.971 176.600 0.130 0.000 0.967 156 K CA -0.646 55.689 56.287 0.081 0.000 0.844 156 K CB 1.487 34.017 32.500 0.050 0.000 1.099 156 K HN 0.375 nan 8.250 nan 0.000 0.441 157 F N 2.741 122.750 119.950 0.098 0.000 2.385 157 F HA 0.237 4.764 4.527 -0.000 0.000 0.360 157 F C -0.177 175.769 175.800 0.244 0.000 1.122 157 F CA -0.399 57.689 58.000 0.146 0.000 1.090 157 F CB 0.993 40.068 39.000 0.125 0.000 1.150 157 F HN 0.402 nan 8.300 nan 0.000 0.472 158 Q N 6.542 126.344 119.800 0.004 0.000 2.337 158 Q HA 0.254 4.594 4.340 -0.000 0.000 0.264 158 Q C -0.286 175.711 176.000 -0.005 0.000 1.007 158 Q CA -0.542 55.334 55.803 0.122 0.000 0.727 158 Q CB 1.738 30.500 28.738 0.040 0.000 1.256 158 Q HN 0.929 nan 8.270 nan 0.000 0.467 159 L N 4.115 125.454 121.223 0.193 0.000 2.072 159 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 159 L C 0.133 177.078 176.870 0.125 0.000 1.079 159 L CA 1.856 56.798 54.840 0.170 0.000 0.752 159 L CB -0.213 42.067 42.059 0.368 0.000 0.906 159 L HN 0.807 nan 8.230 nan 0.000 0.436 160 K N -1.320 119.159 120.400 0.132 0.000 1.462 160 K HA -0.246 4.073 4.320 -0.000 0.000 0.669 160 K C 1.012 177.712 176.600 0.167 0.000 1.902 160 K CA 1.224 57.574 56.287 0.106 0.000 1.050 160 K CB -0.848 31.684 32.500 0.053 0.000 1.861 160 K HN 0.197 nan 8.250 nan 0.000 0.563 161 K N 1.060 121.556 120.400 0.161 0.000 2.288 161 K HA -0.002 4.317 4.320 -0.000 0.000 0.201 161 K C 0.788 177.529 176.600 0.234 0.000 1.048 161 K CA 1.335 57.756 56.287 0.223 0.000 0.956 161 K CB -0.197 32.459 32.500 0.261 0.000 0.746 161 K HN 0.293 nan 8.250 nan 0.000 0.461 162 V N 2.559 122.582 119.914 0.182 0.000 2.963 162 V HA -0.020 4.100 4.120 -0.000 0.000 0.306 162 V C 2.069 178.324 176.094 0.269 0.000 1.077 162 V CA -0.231 62.171 62.300 0.170 0.000 1.124 162 V CB 0.706 32.587 31.823 0.096 0.000 0.987 162 V HN 0.128 nan 8.190 nan 0.000 0.487 163 L N 2.327 123.713 121.223 0.271 0.000 2.291 163 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 163 L C 1.167 178.207 176.870 0.285 0.000 1.120 163 L CA 0.632 55.724 54.840 0.420 0.000 0.799 163 L CB -0.349 41.869 42.059 0.264 0.000 0.925 163 L HN 0.915 nan 8.230 nan 0.000 0.446 164 C N -0.885 118.504 119.300 0.147 0.000 2.656 164 C HA 0.870 5.330 4.460 -0.000 0.000 0.404 164 C C -0.263 174.722 174.990 -0.008 0.000 1.423 164 C CA -1.313 57.745 59.018 0.067 0.000 1.784 164 C CB 1.100 28.856 27.740 0.026 0.000 2.093 164 C HN 0.190 nan 8.230 nan 0.000 0.492 165 L N -1.337 119.830 121.223 -0.093 0.000 2.466 165 L HA 0.938 5.278 4.340 -0.000 0.000 0.258 165 L C -0.618 176.109 176.870 -0.238 0.000 0.973 165 L CA -0.731 53.914 54.840 -0.325 0.000 0.826 165 L CB 1.302 43.005 42.059 -0.593 0.000 1.372 165 L HN 1.279 nan 8.230 nan 0.000 0.409 166 A N 2.101 124.759 122.820 -0.271 0.000 2.374 166 A HA 0.959 5.278 4.320 -0.000 0.000 0.305 166 A C -1.115 176.369 177.584 -0.168 0.000 1.053 166 A CA -0.629 51.314 52.037 -0.157 0.000 0.726 166 A CB 1.827 20.765 19.000 -0.104 0.000 1.229 166 A HN 0.783 nan 8.150 nan 0.000 0.431 167 V N 0.659 120.519 119.914 -0.090 0.000 3.007 167 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 167 V C 0.305 176.387 176.094 -0.021 0.000 1.120 167 V CA -0.498 61.770 62.300 -0.054 0.000 0.980 167 V CB 2.065 33.890 31.823 0.003 0.000 1.033 167 V HN 1.371 nan 8.190 nan 0.000 0.429 168 A N 1.747 124.561 122.820 -0.010 0.000 2.276 168 A HA 0.600 4.920 4.320 -0.000 0.000 0.300 168 A C 0.690 178.280 177.584 0.010 0.000 1.235 168 A CA 0.095 52.132 52.037 -0.000 0.000 0.867 168 A CB 0.946 19.948 19.000 0.002 0.000 1.137 168 A HN 1.498 nan 8.150 nan 0.000 0.527 169 V N 1.128 121.049 119.914 0.011 0.000 3.174 169 V HA 0.588 4.708 4.120 -0.000 0.000 0.254 169 V C 0.885 176.989 176.094 0.016 0.000 1.120 169 V CA 1.000 63.310 62.300 0.017 0.000 1.114 169 V CB -0.975 30.858 31.823 0.016 0.000 0.756 169 V HN 1.580 nan 8.190 nan 0.000 0.467 170 G N -0.095 108.713 108.800 0.013 0.000 2.360 170 G HA2 0.311 4.270 3.960 -0.000 0.000 0.276 170 G HA3 0.311 4.270 3.960 -0.000 0.000 0.276 170 G C -1.930 172.978 174.900 0.014 0.000 1.256 170 G CA -0.041 45.067 45.100 0.013 0.000 0.890 170 G HN 0.394 nan 8.290 nan 0.000 0.486 171 N N -1.728 116.979 118.700 0.011 0.000 2.577 171 N HA 0.508 5.247 4.740 -0.000 0.000 0.285 171 N C 1.026 176.537 175.510 0.001 0.000 1.309 171 N CA 0.053 53.111 53.050 0.012 0.000 0.798 171 N CB 2.039 40.535 38.487 0.015 0.000 1.463 171 N HN 0.756 nan 8.380 nan 0.000 0.518 172 V N 0.901 120.811 119.914 -0.007 0.000 2.626 172 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 172 V C 1.927 178.009 176.094 -0.019 0.000 1.067 172 V CA 2.278 64.565 62.300 -0.022 0.000 1.081 172 V CB -0.486 31.311 31.823 -0.044 0.000 0.686 172 V HN 0.786 nan 8.190 nan 0.000 0.468 173 E N -0.297 119.897 120.200 -0.010 0.000 2.106 173 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 173 E C 1.087 177.684 176.600 -0.006 0.000 0.984 173 E CA 0.636 57.032 56.400 -0.008 0.000 0.806 173 E CB -0.038 29.662 29.700 -0.000 0.000 0.750 173 E HN 0.639 nan 8.360 nan 0.000 0.458 174 M N 1.355 120.953 119.600 -0.003 0.000 2.202 174 M HA 0.110 4.590 4.480 -0.000 0.000 0.316 174 M C 0.317 176.615 176.300 -0.004 0.000 1.138 174 M CA -0.321 54.978 55.300 -0.001 0.000 1.151 174 M CB 0.716 33.319 32.600 0.004 0.000 1.422 174 M HN -0.143 nan 8.290 nan 0.000 0.471 175 E N 1.409 121.608 120.200 -0.002 0.000 2.349 175 E HA 0.007 4.357 4.350 -0.000 0.000 0.262 175 E C 0.761 177.359 176.600 -0.003 0.000 1.088 175 E CA 0.009 56.406 56.400 -0.005 0.000 0.899 175 E CB 0.481 30.180 29.700 -0.003 0.000 1.044 175 E HN 0.681 nan 8.360 nan 0.000 0.420 176 E N 0.970 121.166 120.200 -0.005 0.000 2.153 176 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 176 E C 0.375 176.977 176.600 0.003 0.000 0.988 176 E CA 1.134 57.532 56.400 -0.003 0.000 0.811 176 E CB 0.036 29.733 29.700 -0.005 0.000 0.746 176 E HN 0.279 nan 8.360 nan 0.000 0.466 177 D N 1.452 121.854 120.400 0.002 0.000 2.117 177 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 177 D C 2.324 178.630 176.300 0.009 0.000 0.987 177 D CA 1.972 55.975 54.000 0.005 0.000 0.829 177 D CB -0.271 40.531 40.800 0.003 0.000 0.961 177 D HN 0.335 nan 8.370 nan 0.000 0.460 178 V N -0.599 119.320 119.914 0.008 0.000 2.427 178 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 178 V C 2.226 178.330 176.094 0.015 0.000 1.051 178 V CA 0.978 63.286 62.300 0.012 0.000 1.048 178 V CB -0.734 31.095 31.823 0.011 0.000 0.666 178 V HN 0.128 nan 8.190 nan 0.000 0.456 179 L N 0.488 121.718 121.223 0.012 0.000 2.046 179 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 179 L C 2.578 179.460 176.870 0.021 0.000 1.077 179 L CA 2.293 57.140 54.840 0.013 0.000 0.747 179 L CB -0.676 41.384 42.059 0.003 0.000 0.896 179 L HN 0.348 nan 8.230 nan 0.000 0.432 180 V N 0.496 120.424 119.914 0.022 0.000 2.407 180 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 180 V C 2.428 178.540 176.094 0.031 0.000 1.055 180 V CA 1.731 64.049 62.300 0.030 0.000 1.049 180 V CB -0.848 30.991 31.823 0.026 0.000 0.662 180 V HN 0.492 nan 8.190 nan 0.000 0.455 181 N N 0.288 119.004 118.700 0.026 0.000 2.188 181 N HA -0.180 4.559 4.740 -0.000 0.000 0.184 181 N C 1.946 177.481 175.510 0.042 0.000 1.018 181 N CA 1.621 54.688 53.050 0.029 0.000 0.858 181 N CB -0.144 38.358 38.487 0.025 0.000 0.989 181 N HN 0.595 nan 8.380 nan 0.000 0.426 182 Q N -0.170 119.655 119.800 0.042 0.000 2.079 182 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 182 Q C 2.168 178.206 176.000 0.063 0.000 0.974 182 Q CA 1.147 56.981 55.803 0.051 0.000 0.840 182 Q CB -0.001 28.760 28.738 0.039 0.000 0.898 182 Q HN 0.440 nan 8.270 nan 0.000 0.430 183 I N 0.565 121.168 120.570 0.056 0.000 2.286 183 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 183 I C 2.035 178.198 176.117 0.076 0.000 1.115 183 I CA 1.036 62.376 61.300 0.067 0.000 1.392 183 I CB -0.252 37.788 38.000 0.066 0.000 1.065 183 I HN 0.224 nan 8.210 nan 0.000 0.418 184 L N -0.459 120.802 121.223 0.064 0.000 2.083 184 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 184 L C 2.689 179.612 176.870 0.089 0.000 1.083 184 L CA 1.025 55.900 54.840 0.057 0.000 0.752 184 L CB -0.484 41.595 42.059 0.034 0.000 0.899 184 L HN 0.290 nan 8.230 nan 0.000 0.433 185 M N -0.781 118.889 119.600 0.116 0.000 2.159 185 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 185 M C 2.605 179.097 176.300 0.321 0.000 1.063 185 M CA 1.527 56.947 55.300 0.198 0.000 1.110 185 M CB -1.137 31.585 32.600 0.204 0.000 1.374 185 M HN 0.225 nan 8.290 nan 0.000 0.411 186 S N 0.239 116.061 115.700 0.203 0.000 2.356 186 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 186 S C 1.959 176.671 174.600 0.186 0.000 1.032 186 S CA 1.281 59.585 58.200 0.173 0.000 1.005 186 S CB -0.144 63.129 63.200 0.122 0.000 0.867 186 S HN 0.266 nan 8.310 nan 0.000 0.449 187 V N 2.655 122.654 119.914 0.142 0.000 2.490 187 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 187 V C 2.463 178.634 176.094 0.128 0.000 1.061 187 V CA 2.027 64.401 62.300 0.123 0.000 1.064 187 V CB -1.184 30.692 31.823 0.089 0.000 0.670 187 V HN 0.571 nan 8.190 nan 0.000 0.461 188 N N 0.334 119.091 118.700 0.095 0.000 2.166 188 N HA -0.170 4.569 4.740 -0.000 0.000 0.186 188 N C 1.533 176.951 175.510 -0.154 0.000 1.019 188 N CA 1.647 54.670 53.050 -0.045 0.000 0.856 188 N CB -0.325 38.071 38.487 -0.152 0.000 0.993 188 N HN 0.430 nan 8.380 nan 0.000 0.426 189 F N -0.507 119.379 119.950 -0.107 0.000 2.134 189 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 189 F C 2.050 177.700 175.800 -0.251 0.000 1.097 189 F CA 0.977 58.856 58.000 -0.203 0.000 1.264 189 F CB -0.801 37.949 39.000 -0.417 0.000 1.001 189 F HN 0.037 nan 8.300 nan 0.000 0.479 190 F N 0.403 120.232 119.950 -0.201 0.000 2.134 190 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 190 F C 2.226 177.980 175.800 -0.076 0.000 1.097 190 F CA 1.169 59.045 58.000 -0.207 0.000 1.264 190 F CB -0.562 38.337 39.000 -0.168 0.000 1.001 190 F HN -0.241 nan 8.300 nan 0.000 0.479 191 V N -0.909 119.045 119.914 0.068 0.000 2.332 191 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 191 V C 2.601 178.632 176.094 -0.104 0.000 1.055 191 V CA 2.070 64.398 62.300 0.047 0.000 1.038 191 V CB -1.136 30.747 31.823 0.099 0.000 0.651 191 V HN 0.479 nan 8.190 nan 0.000 0.450 192 S N -0.597 115.019 115.700 -0.141 0.000 2.387 192 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 192 S C 1.862 176.368 174.600 -0.157 0.000 1.026 192 S CA 1.217 59.334 58.200 -0.139 0.000 0.972 192 S CB -0.205 62.903 63.200 -0.153 0.000 0.814 192 S HN 0.386 nan 8.310 nan 0.000 0.477 193 L N 0.713 121.800 121.223 -0.227 0.000 2.027 193 L HA 0.208 4.548 4.340 -0.000 0.000 0.206 193 L C 0.881 177.597 176.870 -0.258 0.000 1.074 193 L CA 1.078 55.795 54.840 -0.205 0.000 0.745 193 L CB -0.562 41.396 42.059 -0.168 0.000 0.898 193 L HN 0.358 nan 8.230 nan 0.000 0.433 194 L N -1.287 119.676 121.223 -0.433 0.000 2.334 194 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 194 L C 1.179 177.936 176.870 -0.189 0.000 1.020 194 L CA -0.035 54.632 54.840 -0.287 0.000 0.812 194 L CB 0.813 42.688 42.059 -0.307 0.000 1.264 194 L HN -0.077 nan 8.230 nan 0.000 0.439 195 K N 1.975 122.309 120.400 -0.110 0.000 2.097 195 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 195 K C 1.570 178.122 176.600 -0.080 0.000 1.049 195 K CA 1.631 57.872 56.287 -0.076 0.000 0.933 195 K CB 0.113 32.583 32.500 -0.050 0.000 0.717 195 K HN 0.635 nan 8.250 nan 0.000 0.442 196 K N 0.596 120.944 120.400 -0.087 0.000 2.097 196 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 196 K C 0.301 176.817 176.600 -0.140 0.000 1.049 196 K CA 1.414 57.638 56.287 -0.104 0.000 0.933 196 K CB -0.030 32.427 32.500 -0.071 0.000 0.717 196 K HN 0.475 nan 8.250 nan 0.000 0.442 197 N N -2.886 115.751 118.700 -0.106 0.000 1.445 197 N HA -0.210 4.530 4.740 -0.000 0.000 0.165 197 N C 0.653 176.277 175.510 0.191 0.000 0.888 197 N CA 0.883 53.918 53.050 -0.026 0.000 1.014 197 N CB -1.570 36.942 38.487 0.042 0.000 1.292 197 N HN 0.276 nan 8.380 nan 0.000 0.537 198 W N 1.054 122.494 121.300 0.233 0.000 2.468 198 W HA -0.060 4.600 4.660 -0.000 0.000 0.262 198 W C 1.166 177.784 176.519 0.165 0.000 1.241 198 W CA 1.146 58.635 57.345 0.240 0.000 1.232 198 W CB -0.790 28.738 29.460 0.113 0.000 1.124 198 W HN 0.477 nan 8.180 nan 0.000 0.597 199 Q N 1.110 120.415 119.800 -0.825 0.000 2.234 199 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 199 Q C 1.944 177.789 176.000 -0.259 0.000 0.980 199 Q CA 1.678 56.935 55.803 -0.909 0.000 0.869 199 Q CB -0.372 27.943 28.738 -0.706 0.000 0.912 199 Q HN 0.365 nan 8.270 nan 0.000 0.436 200 N N 0.674 119.389 118.700 0.025 0.000 2.289 200 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 200 N C 0.673 176.178 175.510 -0.008 0.000 1.016 200 N CA 0.814 53.944 53.050 0.134 0.000 0.872 200 N CB -0.292 38.498 38.487 0.505 0.000 0.973 200 N HN 0.172 nan 8.380 nan 0.000 0.433 201 V N -0.064 119.808 119.914 -0.070 0.000 2.434 201 V HA 0.260 4.380 4.120 -0.000 0.000 0.281 201 V C 1.571 177.673 176.094 0.013 0.000 1.005 201 V CA -0.068 62.173 62.300 -0.098 0.000 1.089 201 V CB 0.369 32.172 31.823 -0.033 0.000 0.978 201 V HN 0.104 nan 8.190 nan 0.000 0.474 202 G N 4.231 113.033 108.800 0.004 0.000 2.404 202 G HA2 0.160 4.120 3.960 -0.000 0.000 0.214 202 G HA3 0.160 4.120 3.960 -0.000 0.000 0.214 202 G C 0.590 175.510 174.900 0.032 0.000 1.189 202 G CA 0.753 45.871 45.100 0.029 0.000 0.789 202 G HN 0.834 nan 8.290 nan 0.000 0.533 203 S N -0.933 114.780 115.700 0.021 0.000 2.550 203 S HA 0.654 5.124 4.470 -0.000 0.000 0.270 203 S C -1.570 173.044 174.600 0.023 0.000 1.145 203 S CA -0.702 57.510 58.200 0.021 0.000 0.852 203 S CB 2.115 65.324 63.200 0.015 0.000 1.119 203 S HN 0.082 nan 8.310 nan 0.000 0.465 204 L N 2.030 123.269 121.223 0.027 0.000 2.370 204 L HA 0.835 5.174 4.340 -0.000 0.000 0.266 204 L C -0.695 176.270 176.870 0.158 0.000 1.002 204 L CA -0.719 54.165 54.840 0.074 0.000 0.818 204 L CB 1.436 43.535 42.059 0.065 0.000 1.325 204 L HN 0.513 nan 8.230 nan 0.000 0.418 205 V N 1.566 121.639 119.914 0.265 0.000 3.114 205 V HA 0.712 4.832 4.120 -0.000 0.000 0.308 205 V C -0.462 175.707 176.094 0.125 0.000 1.168 205 V CA -0.831 61.704 62.300 0.391 0.000 1.015 205 V CB 3.062 34.976 31.823 0.152 0.000 1.050 205 V HN 0.573 nan 8.190 nan 0.000 0.433 206 V N 0.569 120.322 119.914 -0.269 0.000 2.864 206 V HA 0.989 5.109 4.120 -0.000 0.000 0.314 206 V C -0.866 175.146 176.094 -0.136 0.000 1.073 206 V CA -0.859 61.197 62.300 -0.407 0.000 0.956 206 V CB 1.770 33.133 31.823 -0.767 0.000 1.023 206 V HN 1.129 nan 8.190 nan 0.000 0.435 207 K N 0.988 121.346 120.400 -0.071 0.000 2.598 207 K HA 0.624 4.944 4.320 -0.000 0.000 0.271 207 K C -0.993 175.611 176.600 0.007 0.000 0.947 207 K CA -0.487 55.801 56.287 0.002 0.000 0.854 207 K CB 1.756 34.262 32.500 0.009 0.000 1.401 207 K HN 0.623 nan 8.250 nan 0.000 0.415 208 S N 0.745 116.465 115.700 0.034 0.000 2.655 208 S HA 0.169 4.639 4.470 -0.000 0.000 0.265 208 S C 0.875 175.503 174.600 0.046 0.000 1.240 208 S CA -0.536 57.682 58.200 0.031 0.000 0.986 208 S CB 1.392 64.607 63.200 0.026 0.000 0.985 208 S HN 0.651 nan 8.310 nan 0.000 0.562 209 S N 1.204 116.945 115.700 0.069 0.000 2.354 209 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 209 S C 2.030 176.691 174.600 0.101 0.000 1.035 209 S CA 1.282 59.544 58.200 0.104 0.000 1.037 209 S CB -0.307 63.020 63.200 0.211 0.000 0.956 209 S HN 0.521 nan 8.310 nan 0.000 0.428 210 M N 1.072 120.740 119.600 0.114 0.000 2.254 210 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 210 M C 1.423 177.765 176.300 0.071 0.000 1.066 210 M CA 0.442 55.802 55.300 0.100 0.000 1.123 210 M CB -1.781 30.870 32.600 0.084 0.000 1.388 210 M HN 0.281 nan 8.290 nan 0.000 0.425 211 G N 1.725 110.566 108.800 0.068 0.000 2.572 211 G HA2 0.387 4.346 3.960 -0.000 0.000 0.261 211 G HA3 0.387 4.346 3.960 -0.000 0.000 0.261 211 G C -2.494 172.455 174.900 0.081 0.000 1.197 211 G CA -0.803 44.353 45.100 0.094 0.000 0.870 211 G HN 0.126 nan 8.290 nan 0.000 0.548 212 P HA 0.353 nan 4.420 nan 0.000 0.277 212 P C -0.244 177.059 177.300 0.005 0.000 1.240 212 P CA -0.215 62.889 63.100 0.007 0.000 0.798 212 P CB 1.138 32.805 31.700 -0.055 0.000 0.979 213 A N 2.147 124.899 122.820 -0.113 0.000 2.388 213 A HA 0.511 4.830 4.320 -0.000 0.000 0.257 213 A C -0.724 176.705 177.584 -0.257 0.000 1.095 213 A CA 0.019 52.005 52.037 -0.086 0.000 0.791 213 A CB -0.472 18.479 19.000 -0.082 0.000 1.029 213 A HN 0.416 nan 8.150 nan 0.000 0.489 214 F N 1.963 121.904 119.950 -0.016 0.000 2.520 214 F HA 0.453 4.980 4.527 -0.000 0.000 0.322 214 F C 0.877 176.791 175.800 0.191 0.000 1.103 214 F CA -0.670 57.345 58.000 0.026 0.000 0.926 214 F CB 1.683 40.701 39.000 0.031 0.000 1.154 214 F HN 0.673 nan 8.300 nan 0.000 0.453 215 R N 4.344 124.968 120.500 0.207 0.000 2.539 215 R HA 0.299 4.639 4.340 -0.000 0.000 0.275 215 R C -0.152 176.139 176.300 -0.015 0.000 1.077 215 R CA -0.522 55.651 56.100 0.122 0.000 1.097 215 R CB 0.581 30.894 30.300 0.020 0.000 1.018 215 R HN 0.700 nan 8.270 nan 0.000 0.483 216 L N 0.000 120.971 121.223 -0.420 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.380 54.840 -0.766 0.000 0.813 216 L CB 0.000 41.687 42.059 -0.620 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502