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 3a5z_1_C DATA FIRST_RESID 2 DATA SEQUENCE SETASWQPSA SIPNLLKRAA IMAEIRRFFA DRGVLEVETP CMSQATVTDI DATA SEQUENCE HLVPFETRFV GPGHSQGMNL WLMTSPEYHM KRLLVAGCGP VFQLCRSFRN DATA SEQUENCE EEMGRYHNPE FTMLEWYRPH YDMYRLMNEV DDLLQQVLDC PAAESLSYQQ DATA SEQUENCE AFLRYLEIDP LSADKTQLRE VAAKLDLSNV ADTEEDRDTL LQLLFTFGVE DATA SEQUENCE PNIGKEKPTF VYHFPASQAS LAQISTEDHR VAERFEVYYK GIELANGFHE DATA SEQUENCE LTDAREQQQR FEQDNRKRAA RGLPQHPIDQ NLIEALKVGM PDCSGVALGV DATA SEQUENCE DRLVMLALGA ETLAEVIAFS VDRA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.023 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 E N 0.200 120.384 120.200 -0.028 0.000 2.383 3 E HA 0.663 5.013 4.350 0.000 0.000 0.275 3 E C -0.450 176.115 176.600 -0.059 0.000 0.918 3 E CA -1.002 55.372 56.400 -0.043 0.000 0.764 3 E CB 0.808 30.485 29.700 -0.038 0.000 1.252 3 E HN 0.823 nan 8.360 nan 0.000 0.449 4 T N -1.136 113.364 114.554 -0.091 0.000 2.802 4 T HA 0.517 4.867 4.350 0.000 0.000 0.305 4 T C 0.701 175.301 174.700 -0.166 0.000 1.053 4 T CA -0.491 61.526 62.100 -0.140 0.000 1.058 4 T CB 0.647 69.394 68.868 -0.203 0.000 0.988 4 T HN 0.709 nan 8.240 nan 0.000 0.539 5 A N 1.774 124.462 122.820 -0.220 0.000 2.520 5 A HA 0.354 4.674 4.320 0.000 0.000 0.235 5 A C 1.790 179.203 177.584 -0.286 0.000 1.065 5 A CA 0.023 51.940 52.037 -0.199 0.000 0.764 5 A CB -0.358 18.552 19.000 -0.150 0.000 1.002 5 A HN 1.353 nan 8.150 nan 0.000 0.502 6 S N 1.900 117.549 115.700 -0.086 0.000 2.399 6 S HA -0.194 4.277 4.470 0.000 0.000 0.231 6 S C 1.682 176.308 174.600 0.044 0.000 1.022 6 S CA 1.495 59.687 58.200 -0.014 0.000 0.983 6 S CB -0.728 62.507 63.200 0.058 0.000 0.803 6 S HN 1.040 nan 8.310 nan 0.000 0.480 7 W N 1.856 123.204 121.300 0.081 0.000 2.364 7 W HA 0.003 4.663 4.660 0.000 0.000 0.281 7 W C 0.497 177.136 176.519 0.201 0.000 1.219 7 W CA 0.051 57.453 57.345 0.096 0.000 1.220 7 W CB -1.003 28.492 29.460 0.059 0.000 1.127 7 W HN 0.317 nan 8.180 nan 0.000 0.556 8 Q N 2.504 122.001 119.800 -0.506 0.000 2.421 8 Q HA 0.107 4.447 4.340 0.000 0.000 0.255 8 Q C -1.774 174.186 176.000 -0.067 0.000 1.013 8 Q CA -1.518 53.989 55.803 -0.493 0.000 0.895 8 Q CB 0.243 28.464 28.738 -0.862 0.000 1.271 8 Q HN -0.085 nan 8.270 nan 0.000 0.460 9 P HA -0.034 nan 4.420 nan 0.000 0.272 9 P C -0.013 177.062 177.300 -0.375 0.000 1.223 9 P CA 0.064 62.753 63.100 -0.685 0.000 0.784 9 P CB 0.843 32.110 31.700 -0.721 0.000 0.923 10 S N 0.630 116.126 115.700 -0.340 0.000 2.446 10 S HA 0.155 4.625 4.470 0.000 0.000 0.225 10 S C 1.081 175.583 174.600 -0.164 0.000 1.016 10 S CA 0.064 58.156 58.200 -0.181 0.000 0.943 10 S CB -0.404 62.733 63.200 -0.104 0.000 0.786 10 S HN 0.696 nan 8.310 nan 0.000 0.508 11 A N 2.303 125.006 122.820 -0.194 0.000 2.295 11 A HA 0.708 5.028 4.320 0.000 0.000 0.318 11 A C 0.497 178.000 177.584 -0.135 0.000 1.134 11 A CA -0.376 51.579 52.037 -0.138 0.000 0.827 11 A CB 0.777 19.706 19.000 -0.120 0.000 1.136 11 A HN 0.534 nan 8.150 nan 0.000 0.493 12 S N 1.096 116.739 115.700 -0.095 0.000 2.584 12 S HA 0.218 4.688 4.470 0.000 0.000 0.270 12 S C 1.026 175.584 174.600 -0.071 0.000 1.346 12 S CA -0.133 58.020 58.200 -0.079 0.000 1.018 12 S CB 0.053 63.220 63.200 -0.055 0.000 0.899 12 S HN 0.501 nan 8.310 nan 0.000 0.542 13 I N 1.715 122.252 120.570 -0.056 0.000 2.286 13 I HA -0.051 4.119 4.170 0.000 0.000 0.248 13 I C -0.822 175.279 176.117 -0.028 0.000 1.115 13 I CA 0.728 62.004 61.300 -0.039 0.000 1.392 13 I CB -1.305 36.685 38.000 -0.018 0.000 1.065 13 I HN 0.533 nan 8.210 nan 0.000 0.418 14 P HA -0.140 nan 4.420 nan 0.000 0.215 14 P C 1.081 178.369 177.300 -0.019 0.000 1.153 14 P CA 1.584 64.674 63.100 -0.017 0.000 0.853 14 P CB -0.150 31.541 31.700 -0.015 0.000 0.788 15 N N -0.807 117.877 118.700 -0.028 0.000 2.166 15 N HA -0.102 4.638 4.740 0.000 0.000 0.186 15 N C 1.634 177.127 175.510 -0.027 0.000 1.019 15 N CA 0.698 53.731 53.050 -0.027 0.000 0.856 15 N CB -0.391 38.075 38.487 -0.036 0.000 0.993 15 N HN 0.120 nan 8.380 nan 0.000 0.426 16 L N 0.865 122.067 121.223 -0.036 0.000 2.093 16 L HA -0.136 4.204 4.340 0.000 0.000 0.208 16 L C 2.398 179.260 176.870 -0.013 0.000 1.085 16 L CA 0.699 55.520 54.840 -0.032 0.000 0.755 16 L CB -0.328 41.704 42.059 -0.044 0.000 0.904 16 L HN 0.266 nan 8.230 nan 0.000 0.435 17 L N -0.028 121.189 121.223 -0.010 0.000 2.027 17 L HA -0.218 4.122 4.340 0.000 0.000 0.206 17 L C 2.635 179.506 176.870 0.000 0.000 1.074 17 L CA 1.511 56.350 54.840 -0.001 0.000 0.745 17 L CB -0.153 41.906 42.059 -0.000 0.000 0.898 17 L HN 0.149 nan 8.230 nan 0.000 0.433 18 K N -0.673 119.725 120.400 -0.003 0.000 2.209 18 K HA -0.223 4.097 4.320 0.000 0.000 0.204 18 K C 2.194 178.794 176.600 0.001 0.000 1.048 18 K CA 1.172 57.459 56.287 -0.000 0.000 0.940 18 K CB -0.153 32.346 32.500 -0.002 0.000 0.729 18 K HN 0.307 nan 8.250 nan 0.000 0.451 19 R N 0.899 121.399 120.500 -0.001 0.000 2.066 19 R HA -0.098 4.243 4.340 0.000 0.000 0.232 19 R C 2.267 178.573 176.300 0.010 0.000 1.131 19 R CA 1.314 57.416 56.100 0.003 0.000 0.955 19 R CB -0.213 30.087 30.300 -0.001 0.000 0.851 19 R HN 0.166 nan 8.270 nan 0.000 0.432 20 A N 0.900 123.726 122.820 0.010 0.000 1.908 20 A HA -0.169 4.151 4.320 0.000 0.000 0.218 20 A C 2.356 179.951 177.584 0.018 0.000 1.181 20 A CA 1.899 53.946 52.037 0.017 0.000 0.627 20 A CB -0.834 18.175 19.000 0.016 0.000 0.818 20 A HN 0.553 nan 8.150 nan 0.000 0.445 21 A N -0.274 122.553 122.820 0.013 0.000 1.933 21 A HA -0.077 4.243 4.320 0.000 0.000 0.218 21 A C 2.126 179.717 177.584 0.012 0.000 1.175 21 A CA 1.530 53.574 52.037 0.012 0.000 0.628 21 A CB -0.572 18.432 19.000 0.008 0.000 0.814 21 A HN 0.515 nan 8.150 nan 0.000 0.444 22 I N -1.628 118.948 120.570 0.009 0.000 2.252 22 I HA -0.250 3.920 4.170 0.000 0.000 0.245 22 I C 2.601 178.725 176.117 0.012 0.000 1.102 22 I CA 1.348 62.650 61.300 0.004 0.000 1.385 22 I CB -0.240 37.761 38.000 0.002 0.000 1.064 22 I HN 0.265 nan 8.210 nan 0.000 0.414 23 M N 0.718 120.333 119.600 0.025 0.000 2.117 23 M HA -0.161 4.319 4.480 0.000 0.000 0.262 23 M C 2.329 178.663 176.300 0.056 0.000 1.065 23 M CA 2.086 57.413 55.300 0.044 0.000 1.114 23 M CB -0.782 31.844 32.600 0.044 0.000 1.361 23 M HN 0.264 nan 8.290 nan 0.000 0.408 24 A N -1.273 121.574 122.820 0.044 0.000 1.969 24 A HA -0.186 4.134 4.320 0.000 0.000 0.218 24 A C 2.130 179.740 177.584 0.042 0.000 1.169 24 A CA 1.804 53.870 52.037 0.048 0.000 0.635 24 A CB -0.805 18.216 19.000 0.036 0.000 0.810 24 A HN 0.616 nan 8.150 nan 0.000 0.445 25 E N -0.133 120.082 120.200 0.024 0.000 2.077 25 E HA -0.162 4.188 4.350 0.000 0.000 0.193 25 E C 1.824 178.426 176.600 0.004 0.000 0.989 25 E CA 1.204 57.611 56.400 0.011 0.000 0.800 25 E CB -0.189 29.508 29.700 -0.005 0.000 0.746 25 E HN 0.675 nan 8.360 nan 0.000 0.452 26 I N 0.405 120.971 120.570 -0.006 0.000 2.202 26 I HA -0.246 3.924 4.170 0.000 0.000 0.242 26 I C 2.734 178.883 176.117 0.054 0.000 1.091 26 I CA 0.942 62.221 61.300 -0.037 0.000 1.368 26 I CB -0.218 37.786 38.000 0.007 0.000 1.058 26 I HN 0.051 nan 8.210 nan 0.000 0.410 27 R N 0.258 120.828 120.500 0.117 0.000 2.105 27 R HA -0.222 4.118 4.340 0.000 0.000 0.239 27 R C 2.420 178.776 176.300 0.093 0.000 1.135 27 R CA 1.502 57.704 56.100 0.169 0.000 0.967 27 R CB -0.349 30.084 30.300 0.222 0.000 0.861 27 R HN 0.220 nan 8.270 nan 0.000 0.442 28 R N 0.352 120.889 120.500 0.061 0.000 2.073 28 R HA -0.170 4.170 4.340 0.000 0.000 0.234 28 R C 1.991 178.275 176.300 -0.028 0.000 1.134 28 R CA 1.591 57.705 56.100 0.023 0.000 0.952 28 R CB -0.644 29.666 30.300 0.018 0.000 0.850 28 R HN 0.159 nan 8.270 nan 0.000 0.433 29 F N -0.040 119.766 119.950 -0.241 0.000 2.091 29 F HA -0.216 4.311 4.527 0.000 0.000 0.299 29 F C 1.439 176.913 175.800 -0.544 0.000 1.103 29 F CA 1.758 59.508 58.000 -0.418 0.000 1.228 29 F CB -0.336 38.315 39.000 -0.581 0.000 0.984 29 F HN 0.035 nan 8.300 nan 0.000 0.477 30 F N 0.027 119.880 119.950 -0.163 0.000 2.335 30 F HA 0.131 4.658 4.527 0.000 0.000 0.296 30 F C 2.512 178.157 175.800 -0.257 0.000 1.091 30 F CA 0.886 58.647 58.000 -0.398 0.000 1.399 30 F CB -1.320 37.035 39.000 -1.076 0.000 1.067 30 F HN 0.036 nan 8.300 nan 0.000 0.520 31 A N -0.146 122.677 122.820 0.005 0.000 1.972 31 A HA -0.187 4.133 4.320 0.000 0.000 0.219 31 A C 1.810 179.383 177.584 -0.018 0.000 1.169 31 A CA 2.050 54.118 52.037 0.052 0.000 0.635 31 A CB -0.703 18.341 19.000 0.073 0.000 0.810 31 A HN 0.235 nan 8.150 nan 0.000 0.446 32 D N -0.649 119.688 120.400 -0.104 0.000 2.224 32 D HA -0.027 4.613 4.640 0.000 0.000 0.205 32 D C 1.600 177.809 176.300 -0.153 0.000 0.965 32 D CA 0.816 54.733 54.000 -0.139 0.000 0.852 32 D CB -0.129 40.548 40.800 -0.206 0.000 0.947 32 D HN 0.445 nan 8.370 nan 0.000 0.494 33 R N -0.569 119.821 120.500 -0.184 0.000 2.466 33 R HA 0.293 4.633 4.340 0.000 0.000 0.279 33 R C 1.109 177.402 176.300 -0.011 0.000 0.976 33 R CA 0.304 56.327 56.100 -0.130 0.000 1.081 33 R CB 0.500 30.674 30.300 -0.211 0.000 1.215 33 R HN 0.013 nan 8.270 nan 0.000 0.546 34 G N 0.889 109.697 108.800 0.013 0.000 2.187 34 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 34 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 34 G C 0.203 175.171 174.900 0.113 0.000 1.000 34 G CA 0.318 45.455 45.100 0.062 0.000 0.718 34 G HN 0.185 nan 8.290 nan 0.000 0.519 35 V N 1.090 121.096 119.914 0.152 0.000 2.488 35 V HA 0.480 4.600 4.120 0.000 0.000 0.277 35 V C 0.886 177.183 176.094 0.337 0.000 1.046 35 V CA -0.644 61.795 62.300 0.231 0.000 0.986 35 V CB 1.450 33.433 31.823 0.267 0.000 0.989 35 V HN 0.446 nan 8.190 nan 0.000 0.475 36 L N 4.756 126.136 121.223 0.261 0.000 2.416 36 L HA 0.324 4.664 4.340 0.000 0.000 0.272 36 L C 0.308 177.225 176.870 0.078 0.000 1.161 36 L CA 0.527 55.478 54.840 0.186 0.000 0.845 36 L CB 0.689 42.803 42.059 0.092 0.000 1.119 36 L HN 0.814 nan 8.230 nan 0.000 0.464 37 E N 4.089 124.220 120.200 -0.115 0.000 2.200 37 E HA 0.539 4.889 4.350 0.000 0.000 0.283 37 E C -1.293 175.102 176.600 -0.343 0.000 1.015 37 E CA -0.734 55.274 56.400 -0.654 0.000 0.819 37 E CB 1.087 30.380 29.700 -0.677 0.000 1.081 37 E HN 0.569 nan 8.360 nan 0.000 0.397 38 V N 1.032 120.734 119.914 -0.353 0.000 2.823 38 V HA 0.568 4.688 4.120 0.000 0.000 0.312 38 V C -0.912 175.071 176.094 -0.184 0.000 1.072 38 V CA -0.926 61.259 62.300 -0.191 0.000 0.937 38 V CB 1.849 33.605 31.823 -0.112 0.000 1.013 38 V HN 0.694 nan 8.190 nan 0.000 0.430 39 E N 2.579 122.699 120.200 -0.132 0.000 2.145 39 E HA 0.531 4.881 4.350 0.000 0.000 0.262 39 E C -0.330 176.204 176.600 -0.110 0.000 0.883 39 E CA -0.560 55.770 56.400 -0.117 0.000 0.748 39 E CB 1.832 31.471 29.700 -0.101 0.000 1.140 39 E HN 0.952 nan 8.360 nan 0.000 0.417 40 T N -0.285 114.202 114.554 -0.111 0.000 2.936 40 T HA 0.501 4.851 4.350 0.000 0.000 0.282 40 T C -2.079 172.492 174.700 -0.216 0.000 1.003 40 T CA -2.024 59.975 62.100 -0.168 0.000 1.005 40 T CB 0.957 69.756 68.868 -0.116 0.000 1.097 40 T HN 0.159 nan 8.240 nan 0.000 0.532 41 P HA 0.199 nan 4.420 nan 0.000 0.269 41 P C 0.156 177.361 177.300 -0.158 0.000 1.209 41 P CA -0.449 62.478 63.100 -0.288 0.000 0.776 41 P CB 0.525 31.999 31.700 -0.377 0.000 0.876 42 C N 1.004 120.252 119.300 -0.087 0.000 2.551 42 C HA 0.215 4.675 4.460 0.000 0.000 0.277 42 C C 1.344 176.298 174.990 -0.060 0.000 1.349 42 C CA 0.249 59.258 59.018 -0.016 0.000 1.750 42 C CB -0.612 27.119 27.740 -0.015 0.000 2.058 42 C HN 0.505 nan 8.230 nan 0.000 0.518 43 M N 0.528 120.076 119.600 -0.088 0.000 2.436 43 M HA 0.417 4.897 4.480 0.000 0.000 0.331 43 M C -0.346 175.957 176.300 0.005 0.000 1.135 43 M CA 0.407 55.666 55.300 -0.068 0.000 0.987 43 M CB 1.811 34.330 32.600 -0.134 0.000 1.687 43 M HN 0.123 nan 8.290 nan 0.000 0.445 44 S N 0.399 116.148 115.700 0.082 0.000 2.556 44 S HA 0.195 4.665 4.470 0.000 0.000 0.271 44 S C 0.132 174.839 174.600 0.178 0.000 1.135 44 S CA -0.648 57.642 58.200 0.151 0.000 0.858 44 S CB 2.040 65.380 63.200 0.233 0.000 1.114 44 S HN 0.886 nan 8.310 nan 0.000 0.468 45 Q N 1.993 121.886 119.800 0.155 0.000 2.291 45 Q HA 0.165 4.505 4.340 0.000 0.000 0.205 45 Q C 0.424 176.599 176.000 0.292 0.000 0.970 45 Q CA 1.149 57.050 55.803 0.164 0.000 0.876 45 Q CB -0.018 28.787 28.738 0.111 0.000 0.935 45 Q HN 0.709 nan 8.270 nan 0.000 0.455 46 A N -0.095 122.877 122.820 0.254 0.000 2.430 46 A HA 0.655 4.975 4.320 0.000 0.000 0.300 46 A C -0.622 176.924 177.584 -0.063 0.000 1.124 46 A CA -0.318 51.808 52.037 0.148 0.000 0.766 46 A CB 2.033 21.060 19.000 0.044 0.000 1.328 46 A HN 0.186 nan 8.150 nan 0.000 0.424 47 T N -1.222 113.044 114.554 -0.480 0.000 2.718 47 T HA 0.670 5.020 4.350 0.000 0.000 0.267 47 T C -0.287 174.071 174.700 -0.571 0.000 0.957 47 T CA 0.304 61.978 62.100 -0.709 0.000 1.025 47 T CB 0.937 68.915 68.868 -1.483 0.000 1.355 47 T HN 1.680 nan 8.240 nan 0.000 0.572 48 V N 0.512 120.076 119.914 -0.582 0.000 2.973 48 V HA 0.673 4.793 4.120 0.000 0.000 0.314 48 V C 1.096 177.004 176.094 -0.309 0.000 1.066 48 V CA 0.184 62.224 62.300 -0.433 0.000 1.021 48 V CB 0.973 32.575 31.823 -0.367 0.000 1.076 48 V HN 1.067 nan 8.190 nan 0.000 0.462 49 T N -2.563 111.868 114.554 -0.204 0.000 3.040 49 T HA 0.142 4.492 4.350 0.000 0.000 0.250 49 T C 0.482 175.181 174.700 -0.003 0.000 1.058 49 T CA 0.508 62.566 62.100 -0.069 0.000 0.988 49 T CB -0.581 68.249 68.868 -0.064 0.000 0.993 49 T HN 0.822 nan 8.240 nan 0.000 0.519 50 D N 1.487 121.891 120.400 0.006 0.000 2.661 50 D HA 0.002 4.642 4.640 0.000 0.000 0.244 50 D C 1.195 177.478 176.300 -0.028 0.000 1.196 50 D CA 0.066 54.083 54.000 0.028 0.000 0.881 50 D CB -0.076 40.752 40.800 0.046 0.000 1.141 50 D HN 0.309 nan 8.370 nan 0.000 0.530 51 I N 2.707 123.219 120.570 -0.097 0.000 2.121 51 I HA -0.363 3.807 4.170 0.000 0.000 0.243 51 I C 1.351 177.288 176.117 -0.299 0.000 1.047 51 I CA 1.577 62.726 61.300 -0.251 0.000 1.308 51 I CB -0.495 37.245 38.000 -0.435 0.000 1.015 51 I HN 0.617 nan 8.210 nan 0.000 0.410 52 H N -0.346 118.749 119.070 0.042 0.000 2.536 52 H HA 0.305 4.861 4.556 0.000 0.000 0.276 52 H C -0.532 174.820 175.328 0.039 0.000 1.019 52 H CA -0.449 55.624 56.048 0.041 0.000 1.159 52 H CB 0.100 29.893 29.762 0.051 0.000 1.373 52 H HN 0.078 nan 8.280 nan 0.000 0.584 53 L N 1.091 122.366 121.223 0.088 0.000 2.309 53 L HA 0.283 4.623 4.340 0.000 0.000 0.282 53 L C -0.517 176.378 176.870 0.042 0.000 1.036 53 L CA -0.748 54.133 54.840 0.069 0.000 0.806 53 L CB 1.961 44.043 42.059 0.038 0.000 1.220 53 L HN -0.002 nan 8.230 nan 0.000 0.429 54 V N 6.500 126.439 119.914 0.042 0.000 2.376 54 V HA 0.684 4.804 4.120 0.000 0.000 0.287 54 V C -2.447 173.647 176.094 0.001 0.000 1.015 54 V CA -1.708 60.605 62.300 0.023 0.000 0.834 54 V CB 1.907 33.737 31.823 0.013 0.000 1.001 54 V HN 0.675 nan 8.190 nan 0.000 0.428 55 P HA 0.348 nan 4.420 nan 0.000 0.281 55 P C -0.657 176.745 177.300 0.170 0.000 1.249 55 P CA -0.384 62.772 63.100 0.095 0.000 0.810 55 P CB 1.155 32.843 31.700 -0.021 0.000 1.008 56 F N 0.499 120.565 119.950 0.194 0.000 2.410 56 F HA 0.294 4.821 4.527 0.000 0.000 0.334 56 F C 1.422 177.328 175.800 0.177 0.000 1.134 56 F CA 0.525 58.615 58.000 0.150 0.000 1.227 56 F CB 0.677 39.716 39.000 0.066 0.000 1.194 56 F HN 0.332 nan 8.300 nan 0.000 0.571 57 E N 0.474 120.821 120.200 0.245 0.000 2.317 57 E HA 0.498 4.848 4.350 0.000 0.000 0.270 57 E C -1.251 175.312 176.600 -0.062 0.000 0.885 57 E CA -0.546 55.841 56.400 -0.021 0.000 0.760 57 E CB 2.149 31.728 29.700 -0.202 0.000 1.227 57 E HN 0.627 nan 8.360 nan 0.000 0.434 58 T N 1.479 115.936 114.554 -0.162 0.000 2.816 58 T HA 0.584 4.934 4.350 0.000 0.000 0.299 58 T C -1.770 172.850 174.700 -0.133 0.000 1.230 58 T CA -0.722 61.312 62.100 -0.110 0.000 1.007 58 T CB 1.379 70.195 68.868 -0.086 0.000 1.289 58 T HN 0.389 nan 8.240 nan 0.000 0.508 59 R N 1.622 122.079 120.500 -0.071 0.000 2.480 59 R HA 0.648 4.988 4.340 0.000 0.000 0.306 59 R C -1.708 174.618 176.300 0.043 0.000 0.958 59 R CA -0.833 55.238 56.100 -0.049 0.000 0.861 59 R CB 0.711 30.970 30.300 -0.067 0.000 1.171 59 R HN 0.593 nan 8.270 nan 0.000 0.445 60 F N 5.594 125.481 119.950 -0.105 0.000 2.404 60 F HA 0.559 5.087 4.527 0.000 0.000 0.354 60 F C -1.081 174.674 175.800 -0.076 0.000 1.122 60 F CA -0.982 56.967 58.000 -0.085 0.000 1.080 60 F CB 1.205 40.157 39.000 -0.079 0.000 1.131 60 F HN 0.319 nan 8.300 nan 0.000 0.471 61 V N 7.530 127.124 119.914 -0.534 0.000 2.417 61 V HA 0.718 4.839 4.120 0.000 0.000 0.291 61 V C 0.260 175.858 176.094 -0.827 0.000 1.024 61 V CA -0.128 61.814 62.300 -0.596 0.000 0.861 61 V CB 0.990 32.650 31.823 -0.271 0.000 0.985 61 V HN 0.941 nan 8.190 nan 0.000 0.436 62 G N 6.371 114.683 108.800 -0.813 0.000 2.616 62 G HA2 0.488 4.448 3.960 0.000 0.000 0.268 62 G HA3 0.488 4.448 3.960 0.000 0.000 0.268 62 G C -2.650 172.118 174.900 -0.220 0.000 1.213 62 G CA -1.202 43.583 45.100 -0.526 0.000 0.926 62 G HN 0.688 nan 8.290 nan 0.000 0.523 63 P HA 0.254 nan 4.420 nan 0.000 0.265 63 P C 1.036 178.310 177.300 -0.043 0.000 1.193 63 P CA 1.302 64.379 63.100 -0.038 0.000 0.765 63 P CB 0.605 32.305 31.700 -0.001 0.000 0.823 64 G N 2.329 111.114 108.800 -0.024 0.000 2.596 64 G HA2 -0.299 3.661 3.960 0.000 0.000 0.295 64 G HA3 -0.299 3.661 3.960 0.000 0.000 0.295 64 G C -0.323 174.587 174.900 0.015 0.000 1.240 64 G CA 0.122 45.225 45.100 0.005 0.000 0.985 64 G HN 0.789 nan 8.290 nan 0.000 0.555 65 H N 0.936 119.975 119.070 -0.052 0.000 2.864 65 H HA 0.625 5.181 4.556 0.000 0.000 0.281 65 H C 0.042 175.329 175.328 -0.068 0.000 1.093 65 H CA 0.931 56.945 56.048 -0.056 0.000 1.453 65 H CB 0.530 30.267 29.762 -0.041 0.000 1.462 65 H HN 0.773 nan 8.280 nan 0.000 0.480 66 S N 4.076 119.544 115.700 -0.387 0.000 2.543 66 S HA 0.163 4.633 4.470 0.000 0.000 0.273 66 S C -1.302 173.089 174.600 -0.347 0.000 1.152 66 S CA -0.942 57.067 58.200 -0.319 0.000 0.910 66 S CB 1.146 64.209 63.200 -0.229 0.000 1.105 66 S HN 0.772 nan 8.310 nan 0.000 0.465 67 Q N 2.399 122.033 119.800 -0.277 0.000 2.286 67 Q HA 0.445 4.785 4.340 0.000 0.000 0.290 67 Q C 0.652 176.525 176.000 -0.211 0.000 1.049 67 Q CA 0.896 56.569 55.803 -0.216 0.000 0.923 67 Q CB 0.442 29.097 28.738 -0.138 0.000 1.183 67 Q HN 0.802 nan 8.270 nan 0.000 0.383 68 G N 3.574 112.259 108.800 -0.192 0.000 2.594 68 G HA2 0.341 4.302 3.960 0.000 0.000 0.243 68 G HA3 0.341 4.302 3.960 0.000 0.000 0.243 68 G C -0.803 174.020 174.900 -0.128 0.000 1.229 68 G CA -0.455 44.530 45.100 -0.191 0.000 0.843 68 G HN 0.734 nan 8.290 nan 0.000 0.578 69 M N 1.656 121.200 119.600 -0.093 0.000 2.183 69 M HA 0.264 4.744 4.480 0.000 0.000 0.277 69 M C -1.064 175.230 176.300 -0.011 0.000 0.995 69 M CA -0.882 54.411 55.300 -0.012 0.000 0.969 69 M CB 1.376 34.027 32.600 0.085 0.000 1.659 69 M HN 0.406 nan 8.290 nan 0.000 0.462 70 N N 4.479 123.127 118.700 -0.086 0.000 2.479 70 N HA 0.522 5.262 4.740 0.000 0.000 0.257 70 N C -1.243 174.126 175.510 -0.234 0.000 1.232 70 N CA 0.338 53.266 53.050 -0.203 0.000 0.920 70 N CB 0.894 39.189 38.487 -0.319 0.000 1.105 70 N HN 0.651 nan 8.380 nan 0.000 0.444 71 L N 0.651 121.677 121.223 -0.329 0.000 2.393 71 L HA 0.533 4.873 4.340 0.000 0.000 0.260 71 L C -1.084 175.563 176.870 -0.371 0.000 1.002 71 L CA -0.924 53.762 54.840 -0.256 0.000 0.818 71 L CB 1.693 43.690 42.059 -0.104 0.000 1.369 71 L HN 0.431 nan 8.230 nan 0.000 0.412 72 W N 1.619 122.898 121.300 -0.036 0.000 2.627 72 W HA 0.669 5.329 4.660 0.000 0.000 0.339 72 W C -0.660 175.823 176.519 -0.060 0.000 1.058 72 W CA -0.520 56.798 57.345 -0.045 0.000 1.223 72 W CB 1.093 30.504 29.460 -0.081 0.000 1.389 72 W HN 0.090 nan 8.180 nan 0.000 0.541 73 L N 3.997 125.335 121.223 0.192 0.000 2.326 73 L HA 0.292 4.632 4.340 0.000 0.000 0.278 73 L C 0.426 177.380 176.870 0.140 0.000 1.092 73 L CA -0.950 53.897 54.840 0.012 0.000 0.810 73 L CB 0.394 42.298 42.059 -0.257 0.000 1.153 73 L HN 0.215 nan 8.230 nan 0.000 0.439 74 M N 2.012 121.692 119.600 0.134 0.000 2.269 74 M HA 0.000 4.481 4.480 0.000 0.000 0.350 74 M C 1.363 177.754 176.300 0.151 0.000 1.429 74 M CA 0.293 55.667 55.300 0.123 0.000 1.063 74 M CB 0.465 33.137 32.600 0.120 0.000 1.841 74 M HN 0.738 nan 8.290 nan 0.000 0.455 75 T N -1.242 113.347 114.554 0.057 0.000 3.054 75 T HA 0.101 4.451 4.350 0.000 0.000 0.259 75 T C 0.753 175.475 174.700 0.037 0.000 1.092 75 T CA 0.531 62.679 62.100 0.080 0.000 1.121 75 T CB 0.203 69.100 68.868 0.049 0.000 0.912 75 T HN 0.652 nan 8.240 nan 0.000 0.489 76 S N 0.941 116.637 115.700 -0.008 0.000 2.565 76 S HA 0.468 4.938 4.470 0.000 0.000 0.274 76 S C -2.856 171.754 174.600 0.017 0.000 1.144 76 S CA -0.995 57.207 58.200 0.004 0.000 0.849 76 S CB 1.974 65.185 63.200 0.018 0.000 1.103 76 S HN -0.024 nan 8.310 nan 0.000 0.455 77 P HA 0.185 nan 4.420 nan 0.000 0.257 77 P C 0.930 178.323 177.300 0.155 0.000 1.281 77 P CA 0.028 63.203 63.100 0.125 0.000 0.826 77 P CB 0.157 31.918 31.700 0.101 0.000 1.237 78 E N 0.637 120.931 120.200 0.157 0.000 2.065 78 E HA -0.229 4.121 4.350 0.000 0.000 0.201 78 E C 1.501 178.225 176.600 0.207 0.000 1.016 78 E CA 1.511 58.038 56.400 0.212 0.000 0.818 78 E CB -0.580 29.304 29.700 0.306 0.000 0.749 78 E HN 0.360 nan 8.360 nan 0.000 0.453 79 Y N -1.134 119.123 120.300 -0.072 0.000 2.207 79 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 79 Y C 2.407 178.173 175.900 -0.223 0.000 1.156 79 Y CA 1.095 59.095 58.100 -0.166 0.000 1.182 79 Y CB -0.173 38.140 38.460 -0.246 0.000 0.979 79 Y HN 0.307 nan 8.280 nan 0.000 0.521 80 H N -1.164 117.972 119.070 0.111 0.000 2.403 80 H HA -0.079 4.477 4.556 0.000 0.000 0.298 80 H C 2.189 177.497 175.328 -0.033 0.000 1.059 80 H CA 1.277 57.342 56.048 0.028 0.000 1.363 80 H CB -0.040 29.731 29.762 0.016 0.000 1.410 80 H HN 0.270 nan 8.280 nan 0.000 0.528 81 M N 0.241 119.867 119.600 0.043 0.000 2.229 81 M HA -0.129 4.351 4.480 0.000 0.000 0.264 81 M C 1.862 178.017 176.300 -0.241 0.000 1.063 81 M CA 1.408 56.648 55.300 -0.101 0.000 1.114 81 M CB -0.008 32.515 32.600 -0.128 0.000 1.387 81 M HN 0.158 nan 8.290 nan 0.000 0.420 82 K N 0.151 120.388 120.400 -0.272 0.000 2.097 82 K HA -0.103 4.217 4.320 0.000 0.000 0.205 82 K C 2.044 178.562 176.600 -0.137 0.000 1.050 82 K CA 1.172 57.305 56.287 -0.256 0.000 0.938 82 K CB -0.092 32.282 32.500 -0.210 0.000 0.718 82 K HN 0.314 nan 8.250 nan 0.000 0.442 83 R N 0.371 120.821 120.500 -0.083 0.000 2.120 83 R HA -0.101 4.240 4.340 0.000 0.000 0.234 83 R C 2.134 178.417 176.300 -0.029 0.000 1.123 83 R CA 0.758 56.832 56.100 -0.044 0.000 0.975 83 R CB -0.193 30.103 30.300 -0.006 0.000 0.866 83 R HN 0.050 nan 8.270 nan 0.000 0.446 84 L N 0.256 121.462 121.223 -0.029 0.000 2.109 84 L HA -0.093 4.247 4.340 0.000 0.000 0.207 84 L C 1.825 178.676 176.870 -0.030 0.000 1.086 84 L CA 1.386 56.214 54.840 -0.019 0.000 0.760 84 L CB -0.416 41.635 42.059 -0.014 0.000 0.910 84 L HN 0.105 nan 8.230 nan 0.000 0.437 85 L N -1.273 119.911 121.223 -0.065 0.000 2.017 85 L HA -0.167 4.173 4.340 0.000 0.000 0.208 85 L C 2.556 179.404 176.870 -0.036 0.000 1.073 85 L CA 1.425 56.231 54.840 -0.057 0.000 0.745 85 L CB -1.163 40.829 42.059 -0.111 0.000 0.894 85 L HN 0.045 nan 8.230 nan 0.000 0.432 86 V N -0.276 119.611 119.914 -0.045 0.000 2.407 86 V HA -0.231 3.889 4.120 0.000 0.000 0.248 86 V C 2.491 178.578 176.094 -0.012 0.000 1.055 86 V CA 1.399 63.682 62.300 -0.029 0.000 1.049 86 V CB -1.121 30.680 31.823 -0.036 0.000 0.662 86 V HN 0.498 nan 8.190 nan 0.000 0.455 87 A N -0.350 122.464 122.820 -0.010 0.000 2.239 87 A HA 0.357 4.677 4.320 0.000 0.000 0.209 87 A C 1.772 179.361 177.584 0.007 0.000 1.171 87 A CA 0.929 52.966 52.037 0.000 0.000 0.768 87 A CB -0.729 18.272 19.000 0.001 0.000 0.790 87 A HN 1.336 nan 8.150 nan 0.000 0.478 88 G N -1.378 107.428 108.800 0.009 0.000 2.303 88 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 88 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 88 G C 0.763 175.680 174.900 0.027 0.000 1.106 88 G CA 0.553 45.666 45.100 0.022 0.000 0.900 88 G HN 1.427 nan 8.290 nan 0.000 0.495 89 C N -1.009 118.305 119.300 0.024 0.000 2.514 89 C HA 0.608 5.068 4.460 0.000 0.000 0.271 89 C C 2.152 177.172 174.990 0.051 0.000 1.399 89 C CA 0.384 59.421 59.018 0.031 0.000 1.765 89 C CB -1.023 26.731 27.740 0.023 0.000 1.893 89 C HN 2.502 nan 8.230 nan 0.000 0.531 90 G N 1.583 110.418 108.800 0.058 0.000 2.741 90 G HA2 -0.064 3.896 3.960 0.000 0.000 0.222 90 G HA3 -0.064 3.896 3.960 0.000 0.000 0.222 90 G C -2.701 172.256 174.900 0.095 0.000 1.364 90 G CA -0.288 44.860 45.100 0.080 0.000 0.866 90 G HN 0.506 nan 8.290 nan 0.000 0.555 91 P HA 0.376 nan 4.420 nan 0.000 0.261 91 P C 0.178 177.581 177.300 0.172 0.000 1.203 91 P CA 0.915 64.096 63.100 0.136 0.000 0.767 91 P CB 0.552 32.319 31.700 0.111 0.000 0.785 92 V N 2.216 122.257 119.914 0.213 0.000 3.040 92 V HA 0.854 4.974 4.120 0.000 0.000 0.312 92 V C -0.581 175.681 176.094 0.279 0.000 1.115 92 V CA -1.168 61.256 62.300 0.206 0.000 0.998 92 V CB 2.004 33.898 31.823 0.118 0.000 1.042 92 V HN 0.498 nan 8.190 nan 0.000 0.433 93 F N 0.107 120.026 119.950 -0.051 0.000 2.629 93 F HA 0.912 5.439 4.527 0.000 0.000 0.316 93 F C -0.850 174.890 175.800 -0.100 0.000 1.081 93 F CA -0.905 57.000 58.000 -0.159 0.000 0.954 93 F CB 2.090 40.656 39.000 -0.722 0.000 1.337 93 F HN 0.857 nan 8.300 nan 0.000 0.474 94 Q N 2.093 121.772 119.800 -0.201 0.000 2.320 94 Q HA 0.534 4.874 4.340 0.000 0.000 0.272 94 Q C -2.309 173.653 176.000 -0.064 0.000 1.023 94 Q CA -0.727 54.910 55.803 -0.276 0.000 0.855 94 Q CB 2.504 31.164 28.738 -0.130 0.000 1.367 94 Q HN 1.005 nan 8.270 nan 0.000 0.406 95 L N 4.589 125.762 121.223 -0.084 0.000 2.426 95 L HA 0.456 4.796 4.340 0.000 0.000 0.255 95 L C -0.327 176.521 176.870 -0.036 0.000 1.080 95 L CA -0.703 54.144 54.840 0.012 0.000 0.960 95 L CB 0.322 42.419 42.059 0.063 0.000 1.326 95 L HN 0.764 nan 8.230 nan 0.000 0.441 96 C N 0.283 119.552 119.300 -0.050 0.000 2.423 96 C HA 0.798 5.258 4.460 0.000 0.000 0.378 96 C C 0.162 175.058 174.990 -0.158 0.000 1.244 96 C CA -1.232 57.734 59.018 -0.086 0.000 1.978 96 C CB 1.670 29.365 27.740 -0.075 0.000 2.252 96 C HN 0.704 nan 8.230 nan 0.000 0.526 97 R N 1.114 121.497 120.500 -0.196 0.000 2.265 97 R HA 0.643 4.983 4.340 0.000 0.000 0.319 97 R C -0.450 175.472 176.300 -0.630 0.000 1.006 97 R CA 0.306 56.163 56.100 -0.406 0.000 0.880 97 R CB 0.781 30.900 30.300 -0.303 0.000 1.077 97 R HN 0.965 nan 8.270 nan 0.000 0.454 98 S N 3.539 118.624 115.700 -1.025 0.000 2.621 98 S HA 0.676 5.146 4.470 0.000 0.000 0.302 98 S C -1.338 172.511 174.600 -1.252 0.000 1.093 98 S CA -0.433 57.181 58.200 -0.976 0.000 1.017 98 S CB 0.763 63.369 63.200 -0.990 0.000 1.077 98 S HN 0.414 nan 8.310 nan 0.000 0.517 99 F N 1.309 121.129 119.950 -0.217 0.000 2.529 99 F HA 0.602 5.129 4.527 0.000 0.000 0.320 99 F C 0.266 176.235 175.800 0.281 0.000 1.118 99 F CA -0.802 57.208 58.000 0.016 0.000 0.915 99 F CB 1.527 40.496 39.000 -0.052 0.000 1.161 99 F HN 0.219 nan 8.300 nan 0.000 0.445 100 R N 1.748 122.615 120.500 0.612 0.000 2.510 100 R HA 0.288 4.628 4.340 0.000 0.000 0.294 100 R C -0.911 175.653 176.300 0.440 0.000 1.056 100 R CA -0.961 55.432 56.100 0.489 0.000 0.918 100 R CB 1.840 32.387 30.300 0.411 0.000 1.187 100 R HN 0.501 nan 8.270 nan 0.000 0.437 101 N N 1.628 120.370 118.700 0.071 0.000 2.399 101 N HA -0.010 4.730 4.740 0.000 0.000 0.250 101 N C -0.104 175.371 175.510 -0.059 0.000 1.272 101 N CA 0.536 53.397 53.050 -0.316 0.000 0.928 101 N CB 0.588 38.660 38.487 -0.692 0.000 1.158 101 N HN 0.654 nan 8.380 nan 0.000 0.463 102 E N -0.755 119.409 120.200 -0.060 0.000 2.586 102 E HA -0.249 4.101 4.350 0.000 0.000 0.259 102 E C -1.000 175.610 176.600 0.017 0.000 1.107 102 E CA 0.725 57.120 56.400 -0.008 0.000 0.754 102 E CB -1.109 28.581 29.700 -0.016 0.000 1.335 102 E HN 0.560 nan 8.360 nan 0.000 0.411 103 E N 0.166 120.403 120.200 0.062 0.000 2.316 103 E HA 0.474 4.824 4.350 0.000 0.000 0.254 103 E C -0.800 175.857 176.600 0.094 0.000 0.902 103 E CA -0.487 55.935 56.400 0.037 0.000 0.801 103 E CB 1.409 31.161 29.700 0.087 0.000 1.270 103 E HN 0.057 nan 8.360 nan 0.000 0.414 104 M N 2.303 121.929 119.600 0.044 0.000 2.267 104 M HA 0.683 5.163 4.480 0.000 0.000 0.289 104 M C -0.976 175.353 176.300 0.048 0.000 1.043 104 M CA -0.007 55.338 55.300 0.075 0.000 0.928 104 M CB 2.017 34.656 32.600 0.066 0.000 1.613 104 M HN 0.524 nan 8.290 nan 0.000 0.450 105 G N 3.001 111.845 108.800 0.073 0.000 2.321 105 G HA2 0.193 4.153 3.960 0.000 0.000 0.296 105 G HA3 0.193 4.153 3.960 0.000 0.000 0.296 105 G C -0.572 174.306 174.900 -0.038 0.000 1.287 105 G CA -0.546 44.574 45.100 0.032 0.000 0.846 105 G HN 0.815 nan 8.290 nan 0.000 0.508 106 R N -1.339 119.048 120.500 -0.189 0.000 2.117 106 R HA -0.081 4.259 4.340 0.000 0.000 0.243 106 R C 0.997 176.938 176.300 -0.598 0.000 1.143 106 R CA 1.985 57.792 56.100 -0.489 0.000 0.968 106 R CB -0.221 29.591 30.300 -0.814 0.000 0.863 106 R HN 0.528 nan 8.270 nan 0.000 0.444 107 Y N -2.059 118.264 120.300 0.039 0.000 2.612 107 Y HA 0.304 4.854 4.550 0.000 0.000 0.250 107 Y C -0.623 175.073 175.900 -0.341 0.000 1.175 107 Y CA -0.514 57.509 58.100 -0.128 0.000 1.205 107 Y CB 0.488 38.838 38.460 -0.183 0.000 1.201 107 Y HN 0.015 nan 8.280 nan 0.000 0.532 108 H N -0.612 118.466 119.070 0.015 0.000 2.851 108 H HA 0.522 5.078 4.556 0.000 0.000 0.372 108 H C -1.096 174.244 175.328 0.020 0.000 1.158 108 H CA -1.319 54.716 56.048 -0.022 0.000 1.159 108 H CB 1.671 31.430 29.762 -0.006 0.000 1.757 108 H HN -0.097 nan 8.280 nan 0.000 0.546 109 N N 1.867 120.671 118.700 0.174 0.000 2.310 109 N HA 0.232 4.972 4.740 0.000 0.000 0.292 109 N C -2.054 173.631 175.510 0.293 0.000 1.049 109 N CA -2.047 51.121 53.050 0.197 0.000 0.849 109 N CB 2.305 40.887 38.487 0.158 0.000 1.532 109 N HN 0.224 nan 8.380 nan 0.000 0.479 110 P HA -0.219 nan 4.420 nan 0.000 0.218 110 P C -0.759 176.738 177.300 0.329 0.000 1.150 110 P CA 1.534 64.875 63.100 0.401 0.000 0.841 110 P CB 0.100 32.062 31.700 0.438 0.000 0.784 111 E N -0.207 120.088 120.200 0.157 0.000 2.234 111 E HA 0.547 4.897 4.350 0.000 0.000 0.266 111 E C -0.656 175.927 176.600 -0.029 0.000 0.877 111 E CA -1.127 55.173 56.400 -0.167 0.000 0.758 111 E CB 1.641 31.175 29.700 -0.277 0.000 1.170 111 E HN 0.128 nan 8.360 nan 0.000 0.415 112 F N -1.191 118.596 119.950 -0.271 0.000 2.685 112 F HA 0.598 5.125 4.527 0.000 0.000 0.315 112 F C -1.019 174.672 175.800 -0.182 0.000 1.126 112 F CA -1.147 56.756 58.000 -0.162 0.000 0.950 112 F CB 1.567 40.514 39.000 -0.088 0.000 1.360 112 F HN 0.199 nan 8.300 nan 0.000 0.469 113 T N 3.536 118.121 114.554 0.050 0.000 2.767 113 T HA 0.504 4.854 4.350 0.000 0.000 0.288 113 T C -0.363 174.399 174.700 0.103 0.000 0.963 113 T CA -0.400 61.682 62.100 -0.029 0.000 1.019 113 T CB 0.678 69.551 68.868 0.008 0.000 0.923 113 T HN 0.443 nan 8.240 nan 0.000 0.468 114 M N 3.363 122.964 119.600 0.003 0.000 2.456 114 M HA 0.468 4.948 4.480 0.000 0.000 0.324 114 M C -0.971 175.383 176.300 0.089 0.000 1.124 114 M CA -0.843 54.513 55.300 0.095 0.000 0.959 114 M CB 2.237 34.883 32.600 0.077 0.000 1.692 114 M HN 0.371 nan 8.290 nan 0.000 0.444 115 L N 3.140 124.449 121.223 0.142 0.000 2.294 115 L HA 0.484 4.824 4.340 0.000 0.000 0.283 115 L C -1.009 176.009 176.870 0.248 0.000 1.015 115 L CA -0.008 54.954 54.840 0.203 0.000 0.831 115 L CB 0.915 43.122 42.059 0.247 0.000 1.217 115 L HN 0.788 nan 8.230 nan 0.000 0.420 116 E N 5.340 125.668 120.200 0.214 0.000 2.224 116 E HA 0.423 4.773 4.350 0.000 0.000 0.265 116 E C -1.845 174.885 176.600 0.215 0.000 0.878 116 E CA -0.720 55.760 56.400 0.134 0.000 0.759 116 E CB 1.524 31.265 29.700 0.068 0.000 1.164 116 E HN 0.574 nan 8.360 nan 0.000 0.414 117 W N 3.530 124.662 121.300 -0.281 0.000 3.031 117 W HA 0.642 5.302 4.660 0.000 0.000 0.337 117 W C -1.989 174.218 176.519 -0.521 0.000 1.187 117 W CA -0.860 56.343 57.345 -0.237 0.000 1.166 117 W CB 0.839 30.162 29.460 -0.228 0.000 1.437 117 W HN 0.299 nan 8.180 nan 0.000 0.551 118 Y N 2.014 122.399 120.300 0.143 0.000 2.425 118 Y HA 0.575 5.125 4.550 0.000 0.000 0.344 118 Y C 0.088 176.009 175.900 0.036 0.000 0.969 118 Y CA -1.314 56.792 58.100 0.010 0.000 1.052 118 Y CB 1.963 40.425 38.460 0.004 0.000 1.215 118 Y HN 0.209 nan 8.280 nan 0.000 0.451 119 R N 3.448 123.979 120.500 0.050 0.000 2.310 119 R HA 0.360 4.700 4.340 0.000 0.000 0.316 119 R C -3.064 173.229 176.300 -0.011 0.000 1.004 119 R CA -2.470 53.551 56.100 -0.132 0.000 0.900 119 R CB 1.168 31.102 30.300 -0.611 0.000 1.152 119 R HN 0.366 nan 8.270 nan 0.000 0.513 120 P HA 0.030 nan 4.420 nan 0.000 0.267 120 P C -0.403 176.955 177.300 0.097 0.000 1.209 120 P CA 0.451 63.529 63.100 -0.036 0.000 0.763 120 P CB 0.354 32.049 31.700 -0.008 0.000 0.816 121 H N -0.643 118.577 119.070 0.249 0.000 3.132 121 H HA -0.183 4.373 4.556 0.000 0.000 0.237 121 H C -0.406 175.155 175.328 0.388 0.000 1.189 121 H CA 0.663 56.879 56.048 0.281 0.000 1.129 121 H CB -2.266 27.628 29.762 0.220 0.000 1.225 121 H HN 0.442 nan 8.280 nan 0.000 0.323 122 Y N 2.052 122.484 120.300 0.220 0.000 2.334 122 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 122 Y C 1.087 177.115 175.900 0.213 0.000 1.130 122 Y CA -0.808 57.408 58.100 0.193 0.000 1.163 122 Y CB 1.027 39.594 38.460 0.178 0.000 1.207 122 Y HN 0.229 nan 8.280 nan 0.000 0.471 123 D N 0.124 120.665 120.400 0.236 0.000 2.478 123 D HA 0.176 4.816 4.640 0.000 0.000 0.263 123 D C 1.324 177.677 176.300 0.087 0.000 1.153 123 D CA -0.652 53.403 54.000 0.092 0.000 1.038 123 D CB 0.642 41.434 40.800 -0.013 0.000 1.120 123 D HN 0.586 nan 8.370 nan 0.000 0.564 124 M N -0.455 119.107 119.600 -0.063 0.000 2.088 124 M HA -0.269 4.211 4.480 0.000 0.000 0.256 124 M C 1.283 177.349 176.300 -0.391 0.000 1.071 124 M CA 1.636 56.842 55.300 -0.156 0.000 1.097 124 M CB -0.314 32.084 32.600 -0.336 0.000 1.315 124 M HN 0.563 nan 8.290 nan 0.000 0.406 125 Y N -0.616 119.550 120.300 -0.223 0.000 2.181 125 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 125 Y C 2.638 178.388 175.900 -0.249 0.000 1.146 125 Y CA 1.847 59.751 58.100 -0.326 0.000 1.164 125 Y CB -0.731 37.543 38.460 -0.310 0.000 0.982 125 Y HN 0.280 nan 8.280 nan 0.000 0.515 126 R N 0.187 120.689 120.500 0.003 0.000 2.152 126 R HA -0.167 4.173 4.340 0.000 0.000 0.232 126 R C 2.028 178.398 176.300 0.116 0.000 1.117 126 R CA 1.081 57.160 56.100 -0.035 0.000 0.981 126 R CB -0.376 29.802 30.300 -0.202 0.000 0.870 126 R HN 0.353 nan 8.270 nan 0.000 0.451 127 L N 0.445 121.764 121.223 0.160 0.000 2.095 127 L HA -0.039 4.302 4.340 0.000 0.000 0.204 127 L C 2.044 178.940 176.870 0.044 0.000 1.080 127 L CA 1.588 56.568 54.840 0.232 0.000 0.759 127 L CB -0.266 41.907 42.059 0.190 0.000 0.914 127 L HN 0.174 nan 8.230 nan 0.000 0.439 128 M N -0.505 118.891 119.600 -0.340 0.000 2.108 128 M HA -0.276 4.204 4.480 0.000 0.000 0.261 128 M C 1.975 178.078 176.300 -0.328 0.000 1.066 128 M CA 2.253 57.189 55.300 -0.608 0.000 1.107 128 M CB -0.742 31.130 32.600 -1.212 0.000 1.356 128 M HN 0.423 nan 8.290 nan 0.000 0.406 129 N N -0.171 118.397 118.700 -0.220 0.000 2.149 129 N HA -0.228 4.512 4.740 0.000 0.000 0.188 129 N C 1.654 177.214 175.510 0.085 0.000 1.019 129 N CA 1.279 54.273 53.050 -0.093 0.000 0.857 129 N CB -0.133 38.314 38.487 -0.066 0.000 0.997 129 N HN 0.405 nan 8.380 nan 0.000 0.426 130 E N 0.784 121.111 120.200 0.212 0.000 2.150 130 E HA -0.107 4.243 4.350 0.000 0.000 0.193 130 E C 1.719 178.569 176.600 0.416 0.000 0.985 130 E CA 0.629 57.251 56.400 0.369 0.000 0.814 130 E CB 0.205 30.233 29.700 0.547 0.000 0.752 130 E HN 0.078 nan 8.360 nan 0.000 0.466 131 V N 1.329 121.511 119.914 0.447 0.000 2.427 131 V HA -0.202 3.918 4.120 0.000 0.000 0.248 131 V C 2.055 178.360 176.094 0.351 0.000 1.051 131 V CA 1.942 64.543 62.300 0.503 0.000 1.048 131 V CB -0.488 31.706 31.823 0.618 0.000 0.666 131 V HN 0.364 nan 8.190 nan 0.000 0.456 132 D N 0.251 120.847 120.400 0.327 0.000 2.097 132 D HA -0.173 4.467 4.640 0.000 0.000 0.195 132 D C 1.819 178.198 176.300 0.130 0.000 0.989 132 D CA 1.301 55.445 54.000 0.241 0.000 0.827 132 D CB -0.145 40.725 40.800 0.117 0.000 0.966 132 D HN 0.384 nan 8.370 nan 0.000 0.456 133 D N -0.207 120.281 120.400 0.147 0.000 2.123 133 D HA -0.147 4.493 4.640 0.000 0.000 0.196 133 D C 2.049 178.412 176.300 0.105 0.000 0.992 133 D CA 0.427 54.528 54.000 0.167 0.000 0.833 133 D CB -0.382 40.582 40.800 0.272 0.000 0.954 133 D HN 0.207 nan 8.370 nan 0.000 0.455 134 L N 0.473 121.626 121.223 -0.118 0.000 1.994 134 L HA -0.115 4.225 4.340 0.000 0.000 0.208 134 L C 2.185 178.899 176.870 -0.259 0.000 1.071 134 L CA 1.440 55.928 54.840 -0.587 0.000 0.745 134 L CB -0.579 41.006 42.059 -0.790 0.000 0.892 134 L HN 0.037 nan 8.230 nan 0.000 0.431 135 L N -0.933 120.222 121.223 -0.112 0.000 1.989 135 L HA -0.297 4.043 4.340 0.000 0.000 0.211 135 L C 2.680 179.498 176.870 -0.087 0.000 1.071 135 L CA 1.827 56.613 54.840 -0.091 0.000 0.749 135 L CB -0.879 41.137 42.059 -0.072 0.000 0.890 135 L HN 0.414 nan 8.230 nan 0.000 0.431 136 Q N -0.659 119.110 119.800 -0.051 0.000 2.077 136 Q HA -0.274 4.067 4.340 0.000 0.000 0.206 136 Q C 2.333 178.315 176.000 -0.030 0.000 0.989 136 Q CA 1.413 57.193 55.803 -0.038 0.000 0.853 136 Q CB -0.258 28.477 28.738 -0.004 0.000 0.907 136 Q HN 0.441 nan 8.270 nan 0.000 0.418 137 Q N 0.246 120.033 119.800 -0.023 0.000 2.014 137 Q HA -0.173 4.167 4.340 0.000 0.000 0.207 137 Q C 2.176 178.154 176.000 -0.037 0.000 0.993 137 Q CA 1.676 57.472 55.803 -0.012 0.000 0.850 137 Q CB -0.230 28.512 28.738 0.006 0.000 0.916 137 Q HN 0.289 nan 8.270 nan 0.000 0.417 138 V N 0.289 120.159 119.914 -0.074 0.000 2.446 138 V HA -0.145 3.975 4.120 0.000 0.000 0.244 138 V C 2.283 178.359 176.094 -0.030 0.000 1.039 138 V CA 0.998 63.263 62.300 -0.059 0.000 1.045 138 V CB -0.270 31.501 31.823 -0.087 0.000 0.681 138 V HN 0.244 nan 8.190 nan 0.000 0.459 139 L N -0.246 120.956 121.223 -0.034 0.000 2.509 139 L HA 0.162 4.502 4.340 0.000 0.000 0.222 139 L C 0.995 177.865 176.870 -0.001 0.000 1.123 139 L CA 0.630 55.467 54.840 -0.005 0.000 0.856 139 L CB -0.327 41.718 42.059 -0.023 0.000 0.985 139 L HN 0.454 nan 8.230 nan 0.000 0.456 140 D N 0.437 120.826 120.400 -0.017 0.000 2.689 140 D HA -0.188 4.452 4.640 0.000 0.000 0.237 140 D C -0.003 176.293 176.300 -0.007 0.000 1.148 140 D CA 0.638 54.633 54.000 -0.007 0.000 0.656 140 D CB -0.976 39.828 40.800 0.005 0.000 1.050 140 D HN 0.466 nan 8.370 nan 0.000 0.426 141 C N -1.777 117.498 119.300 -0.041 0.000 2.451 141 C HA 0.981 5.441 4.460 0.000 0.000 0.391 141 C C -1.833 173.129 174.990 -0.047 0.000 1.286 141 C CA -1.407 57.577 59.018 -0.056 0.000 1.935 141 C CB 0.979 28.599 27.740 -0.200 0.000 2.188 141 C HN 0.356 nan 8.230 nan 0.000 0.523 142 P HA 0.398 nan 4.420 nan 0.000 0.282 142 P C -0.564 176.727 177.300 -0.016 0.000 1.287 142 P CA 0.123 63.216 63.100 -0.012 0.000 0.792 142 P CB 0.575 32.281 31.700 0.009 0.000 1.163 143 A N 0.385 123.210 122.820 0.008 0.000 2.520 143 A HA 0.424 4.744 4.320 0.000 0.000 0.245 143 A C 0.863 178.479 177.584 0.053 0.000 1.072 143 A CA 0.045 52.098 52.037 0.027 0.000 0.761 143 A CB -0.912 18.100 19.000 0.021 0.000 1.004 143 A HN 0.683 nan 8.150 nan 0.000 0.499 144 A N 2.480 125.363 122.820 0.105 0.000 2.475 144 A HA 0.456 4.776 4.320 0.000 0.000 0.239 144 A C 0.581 178.274 177.584 0.182 0.000 1.087 144 A CA 0.433 52.580 52.037 0.183 0.000 0.779 144 A CB -0.049 19.204 19.000 0.422 0.000 1.036 144 A HN 0.988 nan 8.150 nan 0.000 0.506 145 E N -0.395 119.935 120.200 0.217 0.000 2.239 145 E HA 0.673 5.023 4.350 0.000 0.000 0.261 145 E C -0.754 176.018 176.600 0.287 0.000 1.016 145 E CA -0.362 56.154 56.400 0.194 0.000 0.882 145 E CB 1.355 31.154 29.700 0.165 0.000 1.190 145 E HN 0.682 nan 8.360 nan 0.000 0.415 146 S N 0.678 116.533 115.700 0.257 0.000 2.603 146 S HA 0.570 5.040 4.470 0.000 0.000 0.274 146 S C -0.719 174.097 174.600 0.360 0.000 1.168 146 S CA -1.041 57.376 58.200 0.362 0.000 0.963 146 S CB 0.257 63.628 63.200 0.286 0.000 1.078 146 S HN 0.620 nan 8.310 nan 0.000 0.477 147 L N 0.255 121.675 121.223 0.328 0.000 2.327 147 L HA 0.923 5.263 4.340 0.000 0.000 0.258 147 L C 0.066 176.834 176.870 -0.171 0.000 1.024 147 L CA -1.188 53.743 54.840 0.151 0.000 0.825 147 L CB 1.798 43.927 42.059 0.117 0.000 1.386 147 L HN 0.736 nan 8.230 nan 0.000 0.417 148 S N -0.915 114.558 115.700 -0.379 0.000 2.617 148 S HA 0.197 4.667 4.470 0.000 0.000 0.269 148 S C 0.756 175.265 174.600 -0.153 0.000 1.292 148 S CA -0.379 57.454 58.200 -0.611 0.000 1.010 148 S CB 0.688 63.691 63.200 -0.328 0.000 0.944 148 S HN 0.703 nan 8.310 nan 0.000 0.536 149 Y N 0.941 121.099 120.300 -0.236 0.000 2.241 149 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 149 Y C 2.682 178.592 175.900 0.016 0.000 1.166 149 Y CA 2.321 60.311 58.100 -0.183 0.000 1.203 149 Y CB -0.249 37.978 38.460 -0.387 0.000 0.977 149 Y HN 0.898 nan 8.280 nan 0.000 0.529 150 Q N 0.022 119.879 119.800 0.095 0.000 1.994 150 Q HA -0.256 4.084 4.340 0.000 0.000 0.198 150 Q C 2.262 178.297 176.000 0.059 0.000 0.976 150 Q CA 1.838 57.677 55.803 0.060 0.000 0.828 150 Q CB -0.235 28.533 28.738 0.050 0.000 0.894 150 Q HN 0.762 nan 8.270 nan 0.000 0.432 151 Q N -1.000 118.819 119.800 0.032 0.000 2.437 151 Q HA -0.024 4.316 4.340 0.000 0.000 0.210 151 Q C 1.470 177.479 176.000 0.016 0.000 0.972 151 Q CA 0.973 56.788 55.803 0.020 0.000 0.903 151 Q CB -0.033 28.714 28.738 0.016 0.000 0.967 151 Q HN 0.323 nan 8.270 nan 0.000 0.486 152 A N 0.227 123.076 122.820 0.047 0.000 1.975 152 A HA 0.066 4.386 4.320 0.000 0.000 0.215 152 A C 1.565 179.199 177.584 0.084 0.000 1.170 152 A CA 0.259 52.345 52.037 0.082 0.000 0.656 152 A CB -0.446 18.606 19.000 0.086 0.000 0.821 152 A HN 0.397 nan 8.150 nan 0.000 0.449 153 F N -0.091 119.800 119.950 -0.099 0.000 2.234 153 F HA -0.048 4.479 4.527 0.000 0.000 0.296 153 F C 1.985 177.753 175.800 -0.053 0.000 1.089 153 F CA 0.771 58.715 58.000 -0.093 0.000 1.343 153 F CB 0.114 39.018 39.000 -0.159 0.000 1.040 153 F HN 0.076 nan 8.300 nan 0.000 0.498 154 L N -0.035 121.258 121.223 0.118 0.000 1.988 154 L HA -0.184 4.156 4.340 0.000 0.000 0.207 154 L C 2.331 179.157 176.870 -0.072 0.000 1.071 154 L CA 1.631 56.490 54.840 0.031 0.000 0.744 154 L CB -1.618 40.445 42.059 0.006 0.000 0.893 154 L HN 0.084 nan 8.230 nan 0.000 0.433 155 R N -1.739 118.656 120.500 -0.175 0.000 2.316 155 R HA -0.210 4.130 4.340 0.000 0.000 0.232 155 R C 1.498 177.398 176.300 -0.667 0.000 1.137 155 R CA 1.535 57.378 56.100 -0.429 0.000 1.012 155 R CB 0.061 30.017 30.300 -0.574 0.000 0.859 155 R HN 0.414 nan 8.270 nan 0.000 0.474 156 Y N -3.644 116.592 120.300 -0.106 0.000 2.572 156 Y HA 0.133 4.683 4.550 0.000 0.000 0.274 156 Y C 0.730 176.546 175.900 -0.139 0.000 1.135 156 Y CA -0.511 57.502 58.100 -0.144 0.000 1.230 156 Y CB 0.776 39.102 38.460 -0.224 0.000 1.293 156 Y HN -0.063 nan 8.280 nan 0.000 0.501 157 L N 0.366 121.588 121.223 -0.002 0.000 2.906 157 L HA 0.216 4.556 4.340 0.000 0.000 0.255 157 L C -0.018 176.880 176.870 0.046 0.000 1.166 157 L CA -0.163 54.675 54.840 -0.003 0.000 0.977 157 L CB -0.626 41.394 42.059 -0.064 0.000 1.313 157 L HN 0.114 nan 8.230 nan 0.000 0.549 158 E N 1.131 121.349 120.200 0.030 0.000 2.160 158 E HA -0.226 4.124 4.350 0.000 0.000 0.180 158 E C -0.346 176.293 176.600 0.066 0.000 1.452 158 E CA 0.375 56.793 56.400 0.030 0.000 0.683 158 E CB -0.863 28.841 29.700 0.008 0.000 1.072 158 E HN 0.136 nan 8.360 nan 0.000 0.332 159 I N 0.748 121.388 120.570 0.117 0.000 2.842 159 I HA 0.152 4.322 4.170 0.000 0.000 0.297 159 I C -0.428 175.753 176.117 0.106 0.000 1.380 159 I CA -0.746 60.626 61.300 0.119 0.000 1.018 159 I CB 2.094 40.197 38.000 0.172 0.000 1.311 159 I HN -0.014 nan 8.210 nan 0.000 0.439 160 D N 7.457 127.874 120.400 0.028 0.000 2.396 160 D HA 0.324 4.964 4.640 0.000 0.000 0.225 160 D C -1.497 174.739 176.300 -0.106 0.000 1.121 160 D CA -2.080 51.908 54.000 -0.021 0.000 0.853 160 D CB 1.780 42.571 40.800 -0.015 0.000 1.043 160 D HN 0.177 nan 8.370 nan 0.000 0.500 161 P HA -0.177 nan 4.420 nan 0.000 0.216 161 P C 1.465 178.657 177.300 -0.181 0.000 1.150 161 P CA 0.527 63.379 63.100 -0.414 0.000 0.837 161 P CB 0.497 31.738 31.700 -0.766 0.000 0.786 162 L N -0.038 121.119 121.223 -0.110 0.000 2.275 162 L HA -0.080 4.260 4.340 0.000 0.000 0.215 162 L C 2.536 179.367 176.870 -0.065 0.000 1.119 162 L CA 1.942 56.736 54.840 -0.076 0.000 0.790 162 L CB -1.365 40.658 42.059 -0.060 0.000 0.919 162 L HN 0.180 nan 8.230 nan 0.000 0.443 163 S N -1.660 114.005 115.700 -0.059 0.000 3.066 163 S HA 0.334 4.804 4.470 0.000 0.000 0.235 163 S C 1.171 175.751 174.600 -0.033 0.000 0.995 163 S CA 0.121 58.297 58.200 -0.041 0.000 0.835 163 S CB -0.704 62.478 63.200 -0.030 0.000 0.814 163 S HN 0.136 nan 8.310 nan 0.000 0.594 164 A N 3.713 126.515 122.820 -0.030 0.000 2.570 164 A HA 0.126 4.446 4.320 0.000 0.000 0.274 164 A C 0.331 177.909 177.584 -0.010 0.000 0.943 164 A CA 0.707 52.736 52.037 -0.014 0.000 0.983 164 A CB -1.284 17.710 19.000 -0.009 0.000 0.802 164 A HN 0.755 nan 8.150 nan 0.000 0.456 165 D N 1.775 122.174 120.400 -0.001 0.000 2.369 165 D HA 0.083 4.723 4.640 0.000 0.000 0.241 165 D C 1.026 177.333 176.300 0.012 0.000 1.271 165 D CA 0.087 54.088 54.000 0.003 0.000 0.942 165 D CB 0.476 41.278 40.800 0.005 0.000 1.129 165 D HN 0.520 nan 8.370 nan 0.000 0.476 166 K N -1.138 119.270 120.400 0.014 0.000 2.280 166 K HA -0.134 4.186 4.320 0.000 0.000 0.202 166 K C 1.360 177.976 176.600 0.027 0.000 1.047 166 K CA 1.194 57.495 56.287 0.023 0.000 0.942 166 K CB -0.109 32.404 32.500 0.022 0.000 0.739 166 K HN 0.512 nan 8.250 nan 0.000 0.457 167 T N 0.773 115.340 114.554 0.022 0.000 2.852 167 T HA -0.062 4.288 4.350 0.000 0.000 0.256 167 T C 1.549 176.265 174.700 0.026 0.000 1.038 167 T CA 0.911 63.024 62.100 0.022 0.000 1.141 167 T CB -0.028 68.849 68.868 0.016 0.000 0.869 167 T HN 0.359 nan 8.240 nan 0.000 0.439 168 Q N 0.579 120.394 119.800 0.026 0.000 2.226 168 Q HA -0.008 4.332 4.340 0.000 0.000 0.204 168 Q C 2.072 178.100 176.000 0.047 0.000 0.975 168 Q CA 0.799 56.621 55.803 0.032 0.000 0.866 168 Q CB -0.352 28.402 28.738 0.028 0.000 0.915 168 Q HN 0.264 nan 8.270 nan 0.000 0.440 169 L N 0.860 122.113 121.223 0.051 0.000 2.046 169 L HA -0.167 4.173 4.340 0.000 0.000 0.208 169 L C 2.170 179.085 176.870 0.074 0.000 1.077 169 L CA 1.780 56.665 54.840 0.075 0.000 0.747 169 L CB -0.351 41.750 42.059 0.069 0.000 0.896 169 L HN 0.109 nan 8.230 nan 0.000 0.432 170 R N -1.064 119.468 120.500 0.053 0.000 2.189 170 R HA -0.134 4.206 4.340 0.000 0.000 0.218 170 R C 1.976 178.297 176.300 0.036 0.000 1.074 170 R CA 0.692 56.818 56.100 0.044 0.000 0.991 170 R CB -0.074 30.245 30.300 0.032 0.000 0.883 170 R HN 0.285 nan 8.270 nan 0.000 0.457 171 E N 1.128 121.350 120.200 0.036 0.000 2.046 171 E HA -0.102 4.248 4.350 0.000 0.000 0.190 171 E C 1.752 178.372 176.600 0.032 0.000 0.982 171 E CA 1.216 57.634 56.400 0.029 0.000 0.800 171 E CB -0.125 29.591 29.700 0.026 0.000 0.756 171 E HN 0.013 nan 8.360 nan 0.000 0.449 172 V N 1.095 121.038 119.914 0.048 0.000 2.720 172 V HA -0.172 3.948 4.120 0.000 0.000 0.256 172 V C 2.350 178.470 176.094 0.043 0.000 1.082 172 V CA 1.526 63.857 62.300 0.051 0.000 1.101 172 V CB -0.960 30.913 31.823 0.083 0.000 0.693 172 V HN 0.423 nan 8.190 nan 0.000 0.479 173 A N 0.337 123.185 122.820 0.047 0.000 1.872 173 A HA -0.008 4.312 4.320 0.000 0.000 0.214 173 A C 2.442 180.032 177.584 0.010 0.000 1.187 173 A CA 1.716 53.773 52.037 0.034 0.000 0.614 173 A CB -0.747 18.277 19.000 0.039 0.000 0.826 173 A HN 0.538 nan 8.150 nan 0.000 0.442 174 A N 0.083 122.909 122.820 0.010 0.000 1.972 174 A HA -0.169 4.151 4.320 0.000 0.000 0.219 174 A C 2.104 179.687 177.584 -0.002 0.000 1.169 174 A CA 1.970 54.008 52.037 0.001 0.000 0.635 174 A CB -0.480 18.522 19.000 0.004 0.000 0.810 174 A HN 0.602 nan 8.150 nan 0.000 0.446 175 K N -0.009 120.394 120.400 0.004 0.000 2.103 175 K HA -0.146 4.174 4.320 0.000 0.000 0.207 175 K C 0.607 177.203 176.600 -0.006 0.000 1.048 175 K CA 1.729 58.017 56.287 0.002 0.000 0.930 175 K CB -0.304 32.200 32.500 0.007 0.000 0.716 175 K HN 0.454 nan 8.250 nan 0.000 0.444 176 L N 0.776 121.994 121.223 -0.008 0.000 2.928 176 L HA 0.310 4.650 4.340 0.000 0.000 0.246 176 L C -0.565 176.287 176.870 -0.029 0.000 1.239 176 L CA -0.380 54.450 54.840 -0.016 0.000 1.035 176 L CB -0.317 41.734 42.059 -0.013 0.000 1.360 176 L HN 0.072 nan 8.230 nan 0.000 0.529 177 D N 1.310 121.693 120.400 -0.028 0.000 3.205 177 D HA -0.233 4.407 4.640 0.000 0.000 0.227 177 D C 0.147 176.407 176.300 -0.066 0.000 1.171 177 D CA 0.907 54.884 54.000 -0.040 0.000 0.929 177 D CB -0.643 40.135 40.800 -0.037 0.000 0.900 177 D HN 0.485 nan 8.370 nan 0.000 0.404 178 L N 0.935 122.120 121.223 -0.064 0.000 3.515 178 L HA 0.127 4.468 4.340 0.000 0.000 0.322 178 L C 1.877 178.709 176.870 -0.065 0.000 1.225 178 L CA -0.105 54.675 54.840 -0.099 0.000 1.104 178 L CB 0.176 42.168 42.059 -0.112 0.000 1.506 178 L HN 0.066 nan 8.230 nan 0.000 0.624 179 S N 1.348 117.025 115.700 -0.039 0.000 2.420 179 S HA -0.161 4.309 4.470 0.000 0.000 0.237 179 S C 1.811 176.396 174.600 -0.026 0.000 1.023 179 S CA 1.753 59.940 58.200 -0.022 0.000 0.991 179 S CB -0.360 62.831 63.200 -0.014 0.000 0.792 179 S HN 0.652 nan 8.310 nan 0.000 0.488 180 N N 1.880 120.557 118.700 -0.039 0.000 2.348 180 N HA -0.121 4.619 4.740 0.000 0.000 0.185 180 N C 1.561 177.050 175.510 -0.034 0.000 1.019 180 N CA 1.766 54.794 53.050 -0.036 0.000 0.880 180 N CB -0.406 38.054 38.487 -0.046 0.000 0.965 180 N HN 0.561 nan 8.380 nan 0.000 0.437 181 V N -4.075 115.813 119.914 -0.043 0.000 3.570 181 V HA 0.523 4.643 4.120 0.000 0.000 0.257 181 V C 2.314 178.404 176.094 -0.006 0.000 1.272 181 V CA 0.447 62.729 62.300 -0.030 0.000 1.079 181 V CB -0.148 31.644 31.823 -0.052 0.000 0.829 181 V HN 0.283 nan 8.190 nan 0.000 0.454 182 A N 0.993 123.810 122.820 -0.005 0.000 1.855 182 A HA -0.035 4.285 4.320 0.000 0.000 0.213 182 A C 1.844 179.439 177.584 0.018 0.000 1.195 182 A CA 1.610 53.657 52.037 0.017 0.000 0.610 182 A CB -0.840 18.173 19.000 0.021 0.000 0.837 182 A HN 0.473 nan 8.150 nan 0.000 0.444 183 D N 0.209 120.615 120.400 0.010 0.000 2.157 183 D HA -0.183 4.457 4.640 0.000 0.000 0.191 183 D C 2.095 178.403 176.300 0.013 0.000 1.004 183 D CA 2.403 56.409 54.000 0.011 0.000 0.854 183 D CB -0.743 40.060 40.800 0.005 0.000 0.936 183 D HN 0.614 nan 8.370 nan 0.000 0.446 184 T N -2.028 112.532 114.554 0.011 0.000 3.113 184 T HA -0.002 4.348 4.350 0.000 0.000 0.256 184 T C 0.714 175.426 174.700 0.020 0.000 1.131 184 T CA -0.093 62.015 62.100 0.013 0.000 1.074 184 T CB 0.202 69.076 68.868 0.010 0.000 0.944 184 T HN -0.139 nan 8.240 nan 0.000 0.516 185 E N 1.793 122.008 120.200 0.024 0.000 2.290 185 E HA 0.146 4.496 4.350 0.000 0.000 0.277 185 E C 0.534 177.155 176.600 0.036 0.000 1.035 185 E CA -0.220 56.200 56.400 0.034 0.000 0.873 185 E CB 0.702 30.427 29.700 0.042 0.000 1.029 185 E HN 0.169 nan 8.360 nan 0.000 0.419 186 E N 2.976 123.198 120.200 0.037 0.000 2.511 186 E HA 0.053 4.403 4.350 0.000 0.000 0.209 186 E C -0.493 176.129 176.600 0.038 0.000 0.986 186 E CA 0.031 56.451 56.400 0.033 0.000 0.974 186 E CB 0.343 30.059 29.700 0.027 0.000 1.030 186 E HN 0.537 nan 8.360 nan 0.000 0.490 187 D N 1.340 121.769 120.400 0.049 0.000 2.313 187 D HA 0.076 4.716 4.640 0.000 0.000 0.239 187 D C 1.066 177.402 176.300 0.060 0.000 1.142 187 D CA -0.205 53.828 54.000 0.054 0.000 0.847 187 D CB 1.266 42.107 40.800 0.068 0.000 1.082 187 D HN -0.115 nan 8.370 nan 0.000 0.480 188 R N 3.292 123.821 120.500 0.048 0.000 2.091 188 R HA -0.154 4.186 4.340 0.000 0.000 0.238 188 R C 1.017 177.355 176.300 0.064 0.000 1.136 188 R CA 1.582 57.711 56.100 0.047 0.000 0.959 188 R CB 0.193 30.509 30.300 0.027 0.000 0.856 188 R HN 0.479 nan 8.270 nan 0.000 0.437 189 D N -0.890 119.550 120.400 0.066 0.000 2.224 189 D HA -0.077 4.563 4.640 0.000 0.000 0.205 189 D C 1.584 177.960 176.300 0.128 0.000 0.965 189 D CA 1.343 55.394 54.000 0.085 0.000 0.852 189 D CB -0.014 40.827 40.800 0.069 0.000 0.947 189 D HN 0.284 nan 8.370 nan 0.000 0.494 190 T N 1.318 115.944 114.554 0.121 0.000 2.708 190 T HA -0.070 4.280 4.350 0.000 0.000 0.266 190 T C 2.272 177.060 174.700 0.147 0.000 1.037 190 T CA 0.590 62.769 62.100 0.132 0.000 1.146 190 T CB -0.179 68.756 68.868 0.111 0.000 0.865 190 T HN 0.110 nan 8.240 nan 0.000 0.435 191 L N 0.196 121.498 121.223 0.132 0.000 2.017 191 L HA -0.059 4.281 4.340 0.000 0.000 0.208 191 L C 2.417 179.416 176.870 0.215 0.000 1.073 191 L CA 0.703 55.631 54.840 0.146 0.000 0.745 191 L CB -0.553 41.573 42.059 0.111 0.000 0.894 191 L HN 0.189 nan 8.230 nan 0.000 0.432 192 L N -0.345 121.006 121.223 0.214 0.000 2.079 192 L HA -0.258 4.082 4.340 0.000 0.000 0.210 192 L C 2.641 179.785 176.870 0.457 0.000 1.081 192 L CA 1.799 56.823 54.840 0.307 0.000 0.752 192 L CB -0.719 41.456 42.059 0.193 0.000 0.896 192 L HN 0.311 nan 8.230 nan 0.000 0.433 193 Q N -1.680 118.331 119.800 0.352 0.000 2.123 193 Q HA -0.174 4.166 4.340 0.000 0.000 0.199 193 Q C 2.219 178.450 176.000 0.385 0.000 0.966 193 Q CA 1.008 57.044 55.803 0.388 0.000 0.845 193 Q CB -0.248 28.653 28.738 0.272 0.000 0.907 193 Q HN 0.365 nan 8.270 nan 0.000 0.439 194 L N 0.859 122.277 121.223 0.325 0.000 2.012 194 L HA -0.204 4.136 4.340 0.000 0.000 0.210 194 L C 1.956 179.058 176.870 0.386 0.000 1.073 194 L CA 1.632 56.687 54.840 0.358 0.000 0.748 194 L CB -0.330 41.863 42.059 0.223 0.000 0.891 194 L HN 0.175 nan 8.230 nan 0.000 0.431 195 L N -1.939 119.478 121.223 0.322 0.000 2.005 195 L HA -0.212 4.128 4.340 0.000 0.000 0.207 195 L C 2.456 179.371 176.870 0.075 0.000 1.072 195 L CA 1.534 56.513 54.840 0.231 0.000 0.744 195 L CB -0.790 41.479 42.059 0.350 0.000 0.895 195 L HN 0.296 nan 8.230 nan 0.000 0.433 196 F N 1.390 121.383 119.950 0.073 0.000 2.065 196 F HA -0.314 4.213 4.527 0.000 0.000 0.298 196 F C 2.823 178.517 175.800 -0.177 0.000 1.112 196 F CA 2.256 60.179 58.000 -0.130 0.000 1.212 196 F CB -0.470 38.643 39.000 0.188 0.000 0.975 196 F HN 0.172 nan 8.300 nan 0.000 0.476 197 T N -2.625 111.868 114.554 -0.102 0.000 3.055 197 T HA -0.096 4.254 4.350 0.000 0.000 0.265 197 T C 1.392 175.676 174.700 -0.693 0.000 1.111 197 T CA 1.100 62.940 62.100 -0.433 0.000 1.118 197 T CB -0.842 67.840 68.868 -0.310 0.000 0.909 197 T HN 0.271 nan 8.240 nan 0.000 0.501 198 F N 0.229 120.086 119.950 -0.155 0.000 2.682 198 F HA 0.553 5.080 4.527 0.000 0.000 0.308 198 F C 2.136 177.813 175.800 -0.206 0.000 1.093 198 F CA -0.411 57.501 58.000 -0.147 0.000 1.244 198 F CB 0.746 39.704 39.000 -0.070 0.000 1.052 198 F HN 0.327 nan 8.300 nan 0.000 0.573 199 G N -0.945 107.742 108.800 -0.187 0.000 2.692 199 G HA2 0.178 4.138 3.960 0.000 0.000 0.201 199 G HA3 0.178 4.138 3.960 0.000 0.000 0.201 199 G C 1.035 175.649 174.900 -0.476 0.000 1.063 199 G CA 0.473 45.411 45.100 -0.269 0.000 0.790 199 G HN 0.104 nan 8.290 nan 0.000 0.599 200 V N 0.086 119.573 119.914 -0.712 0.000 3.090 200 V HA 0.107 4.228 4.120 0.000 0.000 0.237 200 V C 2.220 177.745 176.094 -0.949 0.000 1.209 200 V CA 0.753 62.521 62.300 -0.887 0.000 1.209 200 V CB 0.327 31.543 31.823 -1.012 0.000 0.971 200 V HN 0.225 nan 8.190 nan 0.000 0.477 201 E N 0.944 120.531 120.200 -1.021 0.000 2.118 201 E HA -0.185 4.165 4.350 0.000 0.000 0.195 201 E C -0.739 175.533 176.600 -0.547 0.000 0.992 201 E CA 1.651 57.547 56.400 -0.841 0.000 0.804 201 E CB -0.909 28.362 29.700 -0.715 0.000 0.741 201 E HN 0.523 nan 8.360 nan 0.000 0.458 202 P HA -0.026 nan 4.420 nan 0.000 0.242 202 P C -0.184 176.913 177.300 -0.339 0.000 1.197 202 P CA 0.977 63.884 63.100 -0.322 0.000 0.765 202 P CB 0.132 31.693 31.700 -0.233 0.000 0.936 203 N N -1.256 117.141 118.700 -0.505 0.000 2.171 203 N HA 0.156 4.896 4.740 0.000 0.000 0.212 203 N C 0.605 175.810 175.510 -0.508 0.000 1.184 203 N CA -0.230 52.496 53.050 -0.540 0.000 0.888 203 N CB 0.283 38.263 38.487 -0.845 0.000 1.038 203 N HN 0.208 nan 8.380 nan 0.000 0.517 204 I N -3.712 116.585 120.570 -0.456 0.000 3.062 204 I HA 0.677 4.847 4.170 0.000 0.000 0.316 204 I C 1.173 177.235 176.117 -0.092 0.000 1.041 204 I CA -0.956 60.194 61.300 -0.249 0.000 1.069 204 I CB 0.812 38.640 38.000 -0.286 0.000 1.300 204 I HN 0.039 nan 8.210 nan 0.000 0.518 205 G N 2.144 110.970 108.800 0.043 0.000 2.269 205 G HA2 -0.347 3.613 3.960 0.000 0.000 0.277 205 G HA3 -0.347 3.613 3.960 0.000 0.000 0.277 205 G C 0.644 175.620 174.900 0.127 0.000 1.008 205 G CA 1.078 46.275 45.100 0.161 0.000 0.774 205 G HN 0.869 nan 8.290 nan 0.000 0.511 206 K N 0.229 120.652 120.400 0.038 0.000 2.002 206 K HA 0.013 4.333 4.320 0.000 0.000 0.209 206 K C 1.996 178.622 176.600 0.043 0.000 1.048 206 K CA 1.754 58.034 56.287 -0.012 0.000 0.930 206 K CB -0.213 32.275 32.500 -0.019 0.000 0.714 206 K HN 0.364 nan 8.250 nan 0.000 0.438 207 E N 0.820 121.091 120.200 0.118 0.000 2.307 207 E HA 0.080 4.430 4.350 0.000 0.000 0.195 207 E C -0.028 176.738 176.600 0.278 0.000 0.975 207 E CA 0.511 57.002 56.400 0.152 0.000 0.878 207 E CB 0.285 30.044 29.700 0.099 0.000 0.845 207 E HN 0.557 nan 8.360 nan 0.000 0.488 208 K N -0.454 120.136 120.400 0.317 0.000 2.607 208 K HA 0.462 4.782 4.320 0.000 0.000 0.287 208 K C -3.219 173.465 176.600 0.141 0.000 0.996 208 K CA -2.049 54.348 56.287 0.183 0.000 0.876 208 K CB 1.349 33.887 32.500 0.063 0.000 1.496 208 K HN -0.354 nan 8.250 nan 0.000 0.415 209 P HA -0.012 nan 4.420 nan 0.000 0.264 209 P C -0.959 176.418 177.300 0.128 0.000 1.179 209 P CA 0.204 63.269 63.100 -0.058 0.000 0.763 209 P CB 0.413 31.983 31.700 -0.218 0.000 0.806 210 T N 4.017 118.676 114.554 0.175 0.000 2.864 210 T HA 0.423 4.773 4.350 0.000 0.000 0.299 210 T C -0.362 174.534 174.700 0.328 0.000 1.011 210 T CA -0.222 62.034 62.100 0.260 0.000 0.975 210 T CB -0.101 68.897 68.868 0.217 0.000 0.962 210 T HN 0.061 nan 8.240 nan 0.000 0.448 211 F N 2.083 122.207 119.950 0.290 0.000 2.389 211 F HA 0.536 5.063 4.527 0.000 0.000 0.337 211 F C 0.398 176.460 175.800 0.435 0.000 1.112 211 F CA -0.490 57.733 58.000 0.373 0.000 1.192 211 F CB 1.088 40.244 39.000 0.260 0.000 1.185 211 F HN 0.153 nan 8.300 nan 0.000 0.552 212 V N 4.097 124.452 119.914 0.736 0.000 2.462 212 V HA 0.255 4.375 4.120 0.000 0.000 0.288 212 V C -0.940 175.562 176.094 0.678 0.000 1.020 212 V CA -0.867 61.773 62.300 0.565 0.000 0.857 212 V CB 0.628 32.769 31.823 0.530 0.000 1.013 212 V HN 0.607 nan 8.190 nan 0.000 0.431 213 Y N 0.814 121.375 120.300 0.434 0.000 2.602 213 Y HA 0.755 5.305 4.550 0.000 0.000 0.330 213 Y C 0.435 176.552 175.900 0.362 0.000 1.114 213 Y CA -1.617 56.715 58.100 0.387 0.000 1.182 213 Y CB 0.597 39.091 38.460 0.058 0.000 1.305 213 Y HN 0.721 nan 8.280 nan 0.000 0.502 214 H N -0.410 118.941 119.070 0.468 0.000 2.904 214 H HA -0.165 4.391 4.556 0.000 0.000 0.333 214 H C -1.296 174.114 175.328 0.137 0.000 1.271 214 H CA -0.072 56.141 56.048 0.275 0.000 1.183 214 H CB -1.266 28.614 29.762 0.197 0.000 1.519 214 H HN 0.469 nan 8.280 nan 0.000 0.441 215 F N 0.787 120.741 119.950 0.006 0.000 2.444 215 F HA 0.163 4.690 4.527 0.000 0.000 0.331 215 F C -1.336 174.252 175.800 -0.352 0.000 1.167 215 F CA -1.932 55.824 58.000 -0.408 0.000 1.262 215 F CB -0.003 38.772 39.000 -0.375 0.000 1.196 215 F HN 0.022 nan 8.300 nan 0.000 0.583 216 P HA -0.045 nan 4.420 nan 0.000 0.266 216 P C -0.142 177.104 177.300 -0.090 0.000 1.186 216 P CA 0.575 63.554 63.100 -0.201 0.000 0.767 216 P CB 0.487 32.050 31.700 -0.229 0.000 0.820 217 A N 2.548 125.330 122.820 -0.064 0.000 2.084 217 A HA -0.189 4.131 4.320 0.000 0.000 0.221 217 A C 2.231 179.784 177.584 -0.052 0.000 1.161 217 A CA 1.958 53.969 52.037 -0.044 0.000 0.653 217 A CB -1.265 17.718 19.000 -0.029 0.000 0.802 217 A HN 0.511 nan 8.150 nan 0.000 0.457 218 S N -0.866 114.803 115.700 -0.052 0.000 2.489 218 S HA -0.042 4.428 4.470 0.000 0.000 0.228 218 S C 1.361 175.939 174.600 -0.037 0.000 0.995 218 S CA 0.782 58.959 58.200 -0.039 0.000 0.934 218 S CB -0.104 63.081 63.200 -0.025 0.000 0.771 218 S HN 0.760 nan 8.310 nan 0.000 0.522 219 Q N -0.064 119.708 119.800 -0.047 0.000 2.201 219 Q HA 0.408 4.748 4.340 0.000 0.000 0.236 219 Q C 1.412 177.352 176.000 -0.100 0.000 0.857 219 Q CA -0.135 55.644 55.803 -0.040 0.000 1.025 219 Q CB 0.460 29.199 28.738 0.002 0.000 1.124 219 Q HN 0.423 nan 8.270 nan 0.000 0.473 220 A N 0.400 123.149 122.820 -0.120 0.000 2.015 220 A HA -0.123 4.197 4.320 0.000 0.000 0.219 220 A C 1.415 178.792 177.584 -0.346 0.000 1.163 220 A CA 1.199 53.113 52.037 -0.206 0.000 0.646 220 A CB -0.088 18.807 19.000 -0.175 0.000 0.806 220 A HN 0.392 nan 8.150 nan 0.000 0.448 221 S N -2.634 112.933 115.700 -0.221 0.000 4.151 221 S HA -0.262 4.208 4.470 0.000 0.000 0.603 221 S C 0.254 174.678 174.600 -0.294 0.000 1.878 221 S CA 1.658 59.746 58.200 -0.185 0.000 4.246 221 S CB -1.506 61.620 63.200 -0.123 0.000 0.211 221 S HN 0.784 nan 8.310 nan 0.000 0.469 222 L N 1.753 122.663 121.223 -0.522 0.000 3.062 222 L HA 0.700 5.040 4.340 0.000 0.000 0.255 222 L C 0.385 176.803 176.870 -0.752 0.000 1.274 222 L CA 0.810 55.391 54.840 -0.432 0.000 1.047 222 L CB 0.188 42.245 42.059 -0.005 0.000 1.402 222 L HN 0.609 nan 8.230 nan 0.000 0.550 223 A N -0.831 121.391 122.820 -0.996 0.000 2.294 223 A HA 0.670 4.991 4.320 0.000 0.000 0.330 223 A C -0.047 177.375 177.584 -0.270 0.000 1.133 223 A CA -0.469 51.151 52.037 -0.694 0.000 0.836 223 A CB 0.698 19.251 19.000 -0.745 0.000 1.190 223 A HN 0.278 nan 8.150 nan 0.000 0.492 224 Q N 0.367 120.118 119.800 -0.080 0.000 2.394 224 Q HA 0.245 4.585 4.340 0.000 0.000 0.248 224 Q C -0.491 175.525 176.000 0.025 0.000 0.992 224 Q CA -0.175 55.627 55.803 -0.001 0.000 0.888 224 Q CB 0.671 29.483 28.738 0.123 0.000 1.257 224 Q HN 0.546 nan 8.270 nan 0.000 0.462 225 I N 1.336 121.916 120.570 0.016 0.000 2.428 225 I HA 0.041 4.211 4.170 0.000 0.000 0.289 225 I C 0.698 176.856 176.117 0.069 0.000 1.019 225 I CA 0.112 61.430 61.300 0.029 0.000 1.351 225 I CB 1.165 39.176 38.000 0.019 0.000 1.412 225 I HN 0.561 nan 8.210 nan 0.000 0.513 226 S N 3.605 119.345 115.700 0.066 0.000 2.558 226 S HA -0.018 4.452 4.470 0.000 0.000 0.291 226 S C 1.598 176.250 174.600 0.087 0.000 1.306 226 S CA 0.304 58.547 58.200 0.071 0.000 1.056 226 S CB 0.400 63.583 63.200 -0.029 0.000 0.836 226 S HN 0.828 nan 8.310 nan 0.000 0.504 227 T N 2.517 117.125 114.554 0.089 0.000 2.812 227 T HA -0.054 4.296 4.350 0.000 0.000 0.264 227 T C 1.199 175.955 174.700 0.094 0.000 1.042 227 T CA 1.220 63.365 62.100 0.075 0.000 1.140 227 T CB -0.470 68.438 68.868 0.067 0.000 0.870 227 T HN 0.774 nan 8.240 nan 0.000 0.445 228 E N 1.623 121.877 120.200 0.090 0.000 1.994 228 E HA -0.027 4.323 4.350 0.000 0.000 0.197 228 E C 0.741 177.417 176.600 0.127 0.000 0.982 228 E CA 0.877 57.331 56.400 0.091 0.000 0.855 228 E CB -0.201 29.538 29.700 0.065 0.000 0.806 228 E HN 0.354 nan 8.360 nan 0.000 0.495 229 D N 0.920 121.341 120.400 0.036 0.000 2.422 229 D HA -0.021 4.619 4.640 0.000 0.000 0.227 229 D C 0.075 176.344 176.300 -0.051 0.000 1.190 229 D CA -0.176 53.792 54.000 -0.052 0.000 0.905 229 D CB 0.187 40.921 40.800 -0.110 0.000 1.034 229 D HN 0.346 nan 8.370 nan 0.000 0.507 230 H N 2.495 121.543 119.070 -0.036 0.000 2.574 230 H HA 0.108 4.664 4.556 0.000 0.000 0.277 230 H C 0.753 176.058 175.328 -0.039 0.000 1.058 230 H CA 0.044 56.073 56.048 -0.033 0.000 1.171 230 H CB -0.103 29.646 29.762 -0.022 0.000 1.304 230 H HN 0.366 nan 8.280 nan 0.000 0.620 231 R N 0.628 121.026 120.500 -0.170 0.000 2.265 231 R HA 0.152 4.492 4.340 0.000 0.000 0.194 231 R C 0.653 176.898 176.300 -0.092 0.000 0.931 231 R CA 0.445 56.462 56.100 -0.137 0.000 1.032 231 R CB 0.919 31.118 30.300 -0.168 0.000 0.980 231 R HN 0.233 nan 8.270 nan 0.000 0.497 232 V N -2.568 117.290 119.914 -0.092 0.000 3.019 232 V HA 0.880 5.000 4.120 0.000 0.000 0.317 232 V C -0.483 175.600 176.094 -0.018 0.000 1.094 232 V CA -1.313 60.946 62.300 -0.068 0.000 1.000 232 V CB 1.787 33.534 31.823 -0.127 0.000 1.060 232 V HN -0.001 nan 8.190 nan 0.000 0.443 233 A N 1.029 123.884 122.820 0.058 0.000 2.337 233 A HA 0.750 5.070 4.320 0.000 0.000 0.331 233 A C 0.001 177.722 177.584 0.229 0.000 1.137 233 A CA -0.689 51.398 52.037 0.083 0.000 0.807 233 A CB 1.124 20.129 19.000 0.008 0.000 1.250 233 A HN 0.855 nan 8.150 nan 0.000 0.468 234 E N 1.578 121.911 120.200 0.222 0.000 2.053 234 E HA 0.082 4.432 4.350 0.000 0.000 0.297 234 E C -0.110 176.675 176.600 0.309 0.000 1.173 234 E CA 0.332 56.922 56.400 0.318 0.000 1.219 234 E CB -0.377 29.503 29.700 0.299 0.000 1.103 234 E HN 0.494 nan 8.360 nan 0.000 0.476 235 R N 2.162 122.867 120.500 0.342 0.000 2.651 235 R HA 0.450 4.790 4.340 0.000 0.000 0.278 235 R C -1.312 175.229 176.300 0.402 0.000 1.010 235 R CA -0.643 55.631 56.100 0.290 0.000 0.896 235 R CB 1.115 31.457 30.300 0.071 0.000 1.211 235 R HN 0.121 nan 8.270 nan 0.000 0.456 236 F N 0.176 120.250 119.950 0.207 0.000 2.613 236 F HA 0.672 5.199 4.527 0.000 0.000 0.314 236 F C -1.263 174.653 175.800 0.193 0.000 1.075 236 F CA -0.877 57.325 58.000 0.336 0.000 0.945 236 F CB 1.948 41.158 39.000 0.350 0.000 1.310 236 F HN 0.338 nan 8.300 nan 0.000 0.467 237 E N 1.351 121.833 120.200 0.470 0.000 2.340 237 E HA 0.537 4.887 4.350 0.000 0.000 0.273 237 E C -1.757 174.959 176.600 0.192 0.000 0.891 237 E CA -1.082 55.396 56.400 0.129 0.000 0.757 237 E CB 3.297 33.102 29.700 0.175 0.000 1.231 237 E HN 0.641 nan 8.360 nan 0.000 0.439 238 V N 3.210 122.965 119.914 -0.266 0.000 2.555 238 V HA 0.555 4.675 4.120 0.000 0.000 0.302 238 V C -1.805 174.010 176.094 -0.466 0.000 1.038 238 V CA -0.360 61.704 62.300 -0.393 0.000 0.887 238 V CB 0.860 32.138 31.823 -0.909 0.000 0.991 238 V HN 0.541 nan 8.190 nan 0.000 0.434 239 Y N 5.744 126.002 120.300 -0.070 0.000 2.536 239 Y HA 0.763 5.313 4.550 0.000 0.000 0.347 239 Y C -0.843 175.099 175.900 0.071 0.000 1.000 239 Y CA -1.061 57.030 58.100 -0.015 0.000 1.051 239 Y CB 1.978 40.433 38.460 -0.008 0.000 1.259 239 Y HN 0.681 nan 8.280 nan 0.000 0.468 240 Y N 1.973 122.287 120.300 0.024 0.000 2.436 240 Y HA 0.309 4.859 4.550 0.000 0.000 0.327 240 Y C -0.448 175.424 175.900 -0.046 0.000 1.138 240 Y CA -2.053 56.038 58.100 -0.015 0.000 1.042 240 Y CB 1.319 39.757 38.460 -0.037 0.000 1.302 240 Y HN 0.670 nan 8.280 nan 0.000 0.439 241 K N 4.000 124.105 120.400 -0.492 0.000 3.069 241 K HA -0.212 4.108 4.320 0.000 0.000 0.267 241 K C 0.790 177.233 176.600 -0.262 0.000 1.082 241 K CA 1.273 57.277 56.287 -0.472 0.000 0.782 241 K CB -1.755 30.365 32.500 -0.633 0.000 1.230 241 K HN 1.728 nan 8.250 nan 0.000 0.488 242 G N -0.217 108.473 108.800 -0.183 0.000 2.143 242 G HA2 -0.270 3.691 3.960 0.000 0.000 0.248 242 G HA3 -0.270 3.691 3.960 0.000 0.000 0.248 242 G C 0.012 174.777 174.900 -0.225 0.000 0.991 242 G CA 0.285 45.278 45.100 -0.178 0.000 0.689 242 G HN 0.276 nan 8.290 nan 0.000 0.522 243 I N 0.628 121.079 120.570 -0.199 0.000 2.406 243 I HA 0.369 4.539 4.170 0.000 0.000 0.290 243 I C 0.388 176.416 176.117 -0.148 0.000 0.999 243 I CA -1.572 59.557 61.300 -0.285 0.000 1.124 243 I CB 1.620 39.426 38.000 -0.323 0.000 1.289 243 I HN 0.279 nan 8.210 nan 0.000 0.441 244 E N 4.784 124.873 120.200 -0.185 0.000 2.217 244 E HA 0.134 4.484 4.350 0.000 0.000 0.279 244 E C -0.194 176.216 176.600 -0.316 0.000 1.068 244 E CA -0.364 55.838 56.400 -0.330 0.000 0.882 244 E CB 0.917 30.479 29.700 -0.230 0.000 1.039 244 E HN 0.425 nan 8.360 nan 0.000 0.418 245 L N 4.193 125.220 121.223 -0.326 0.000 2.316 245 L HA 0.338 4.678 4.340 0.000 0.000 0.207 245 L C 0.472 177.220 176.870 -0.202 0.000 1.070 245 L CA 0.923 55.633 54.840 -0.216 0.000 0.820 245 L CB -0.041 41.928 42.059 -0.150 0.000 0.992 245 L HN 0.581 nan 8.230 nan 0.000 0.466 246 A N -1.103 121.554 122.820 -0.271 0.000 2.606 246 A HA 0.703 5.023 4.320 0.000 0.000 0.293 246 A C -1.393 175.989 177.584 -0.338 0.000 1.082 246 A CA -0.484 51.408 52.037 -0.241 0.000 0.685 246 A CB 1.277 20.191 19.000 -0.144 0.000 1.284 246 A HN 0.006 nan 8.150 nan 0.000 0.408 247 N N -0.440 118.020 118.700 -0.401 0.000 2.430 247 N HA 0.652 5.392 4.740 0.000 0.000 0.290 247 N C -0.516 174.524 175.510 -0.784 0.000 1.063 247 N CA 0.548 53.279 53.050 -0.531 0.000 0.883 247 N CB 1.987 40.255 38.487 -0.366 0.000 1.465 247 N HN 1.221 nan 8.380 nan 0.000 0.493 248 G N 0.939 109.017 108.800 -1.205 0.000 2.694 248 G HA2 0.789 4.749 3.960 0.000 0.000 0.290 248 G HA3 0.789 4.749 3.960 0.000 0.000 0.290 248 G C -1.647 172.686 174.900 -0.945 0.000 1.386 248 G CA -0.678 43.663 45.100 -1.265 0.000 0.872 248 G HN 0.449 nan 8.290 nan 0.000 0.475 249 F N -2.328 117.459 119.950 -0.271 0.000 2.773 249 F HA 0.502 5.029 4.527 0.000 0.000 0.314 249 F C -0.725 175.151 175.800 0.127 0.000 1.160 249 F CA -1.590 56.397 58.000 -0.021 0.000 0.920 249 F CB 1.149 40.112 39.000 -0.063 0.000 1.323 249 F HN 0.622 nan 8.300 nan 0.000 0.457 250 H N 2.251 121.539 119.070 0.363 0.000 2.934 250 H HA 0.161 4.717 4.556 0.000 0.000 0.273 250 H C -0.551 174.918 175.328 0.235 0.000 1.121 250 H CA -0.381 55.813 56.048 0.243 0.000 1.451 250 H CB 0.680 30.548 29.762 0.177 0.000 1.469 250 H HN 0.496 nan 8.280 nan 0.000 0.476 251 E N 4.091 124.348 120.200 0.095 0.000 2.465 251 E HA -0.091 4.259 4.350 0.000 0.000 0.260 251 E C 0.069 176.606 176.600 -0.104 0.000 0.980 251 E CA -0.299 56.148 56.400 0.077 0.000 0.927 251 E CB 0.970 30.741 29.700 0.118 0.000 0.934 251 E HN 0.422 nan 8.360 nan 0.000 0.459 252 L N 3.227 124.390 121.223 -0.099 0.000 2.418 252 L HA 0.036 4.376 4.340 0.000 0.000 0.274 252 L C 0.961 177.760 176.870 -0.120 0.000 1.135 252 L CA 0.807 55.567 54.840 -0.133 0.000 0.870 252 L CB 0.662 42.615 42.059 -0.176 0.000 1.154 252 L HN 0.406 nan 8.230 nan 0.000 0.462 253 T N 1.958 116.446 114.554 -0.111 0.000 3.037 253 T HA 0.045 4.395 4.350 0.000 0.000 0.251 253 T C 0.028 174.676 174.700 -0.087 0.000 1.079 253 T CA 0.159 62.202 62.100 -0.094 0.000 1.067 253 T CB -0.192 68.628 68.868 -0.080 0.000 0.948 253 T HN 0.707 nan 8.240 nan 0.000 0.496 254 D N 1.194 121.540 120.400 -0.091 0.000 2.338 254 D HA 0.356 4.996 4.640 0.000 0.000 0.255 254 D C 1.130 177.364 176.300 -0.110 0.000 1.237 254 D CA -0.107 53.842 54.000 -0.086 0.000 0.883 254 D CB 1.213 41.966 40.800 -0.078 0.000 1.087 254 D HN 0.180 nan 8.370 nan 0.000 0.485 255 A N 5.195 127.959 122.820 -0.093 0.000 1.902 255 A HA -0.183 4.137 4.320 0.000 0.000 0.217 255 A C 2.147 179.669 177.584 -0.103 0.000 1.181 255 A CA 1.426 53.403 52.037 -0.099 0.000 0.623 255 A CB -0.297 18.662 19.000 -0.068 0.000 0.818 255 A HN 0.665 nan 8.150 nan 0.000 0.443 256 R N -0.394 120.057 120.500 -0.082 0.000 2.073 256 R HA -0.177 4.163 4.340 0.000 0.000 0.234 256 R C 2.233 178.473 176.300 -0.100 0.000 1.134 256 R CA 1.873 57.928 56.100 -0.074 0.000 0.952 256 R CB -0.284 29.983 30.300 -0.055 0.000 0.850 256 R HN 0.714 nan 8.270 nan 0.000 0.433 257 E N -0.316 119.815 120.200 -0.114 0.000 2.047 257 E HA -0.270 4.080 4.350 0.000 0.000 0.191 257 E C 1.989 178.460 176.600 -0.214 0.000 0.987 257 E CA 1.338 57.656 56.400 -0.137 0.000 0.799 257 E CB 0.046 29.672 29.700 -0.124 0.000 0.752 257 E HN 0.210 nan 8.360 nan 0.000 0.449 258 Q N 1.005 120.643 119.800 -0.270 0.000 2.096 258 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 258 Q C 1.964 177.592 176.000 -0.620 0.000 0.982 258 Q CA 2.199 57.715 55.803 -0.478 0.000 0.850 258 Q CB -0.271 28.207 28.738 -0.433 0.000 0.901 258 Q HN 0.342 nan 8.270 nan 0.000 0.422 259 Q N -0.518 119.094 119.800 -0.313 0.000 2.030 259 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 259 Q C 2.152 178.089 176.000 -0.105 0.000 0.986 259 Q CA 1.958 57.679 55.803 -0.135 0.000 0.843 259 Q CB -0.115 28.598 28.738 -0.043 0.000 0.904 259 Q HN 0.569 nan 8.270 nan 0.000 0.420 260 Q N -0.128 119.604 119.800 -0.113 0.000 2.077 260 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 260 Q C 2.236 178.184 176.000 -0.086 0.000 0.989 260 Q CA 1.605 57.364 55.803 -0.074 0.000 0.853 260 Q CB -0.216 28.477 28.738 -0.075 0.000 0.907 260 Q HN 0.346 nan 8.270 nan 0.000 0.418 261 R N -0.280 120.108 120.500 -0.187 0.000 2.117 261 R HA -0.159 4.181 4.340 0.000 0.000 0.243 261 R C 2.108 178.381 176.300 -0.045 0.000 1.143 261 R CA 1.381 57.373 56.100 -0.180 0.000 0.968 261 R CB -0.255 29.852 30.300 -0.322 0.000 0.863 261 R HN 0.231 nan 8.270 nan 0.000 0.444 262 F N 1.006 120.936 119.950 -0.034 0.000 2.163 262 F HA -0.072 4.455 4.527 0.000 0.000 0.297 262 F C 2.198 177.986 175.800 -0.019 0.000 1.094 262 F CA 0.873 58.862 58.000 -0.019 0.000 1.290 262 F CB -0.751 38.239 39.000 -0.017 0.000 1.017 262 F HN 0.024 nan 8.300 nan 0.000 0.483 263 E N -0.157 120.145 120.200 0.169 0.000 2.118 263 E HA -0.298 4.052 4.350 0.000 0.000 0.195 263 E C 2.133 178.765 176.600 0.053 0.000 0.992 263 E CA 1.378 57.829 56.400 0.084 0.000 0.804 263 E CB -0.336 29.392 29.700 0.047 0.000 0.741 263 E HN 0.485 nan 8.360 nan 0.000 0.458 264 Q N 0.628 120.453 119.800 0.041 0.000 2.224 264 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 264 Q C 1.247 177.263 176.000 0.025 0.000 0.970 264 Q CA 1.220 57.035 55.803 0.020 0.000 0.865 264 Q CB 0.224 28.963 28.738 0.001 0.000 0.922 264 Q HN 0.207 nan 8.270 nan 0.000 0.445 265 D N 0.415 120.850 120.400 0.058 0.000 2.084 265 D HA -0.141 4.499 4.640 0.000 0.000 0.196 265 D C 1.586 177.888 176.300 0.002 0.000 0.985 265 D CA 0.863 54.887 54.000 0.039 0.000 0.826 265 D CB -0.316 40.539 40.800 0.091 0.000 0.978 265 D HN 0.288 nan 8.370 nan 0.000 0.456 266 N N 1.016 119.723 118.700 0.012 0.000 2.104 266 N HA -0.122 4.618 4.740 0.000 0.000 0.190 266 N C 1.870 177.365 175.510 -0.025 0.000 1.024 266 N CA 0.720 53.757 53.050 -0.021 0.000 0.853 266 N CB -0.118 38.364 38.487 -0.009 0.000 1.008 266 N HN 0.274 nan 8.380 nan 0.000 0.424 267 R N 1.104 121.598 120.500 -0.009 0.000 2.062 267 R HA 0.009 4.349 4.340 0.000 0.000 0.231 267 R C 2.079 178.368 176.300 -0.017 0.000 1.136 267 R CA 1.002 57.095 56.100 -0.011 0.000 0.948 267 R CB -0.176 30.122 30.300 -0.003 0.000 0.845 267 R HN 0.258 nan 8.270 nan 0.000 0.430 268 K N 0.368 120.757 120.400 -0.017 0.000 2.152 268 K HA -0.156 4.165 4.320 0.000 0.000 0.206 268 K C 2.208 178.785 176.600 -0.038 0.000 1.048 268 K CA 1.272 57.546 56.287 -0.022 0.000 0.933 268 K CB -0.065 32.420 32.500 -0.026 0.000 0.721 268 K HN 0.182 nan 8.250 nan 0.000 0.447 269 R N 0.331 120.800 120.500 -0.052 0.000 2.057 269 R HA -0.047 4.293 4.340 0.000 0.000 0.229 269 R C 2.486 178.753 176.300 -0.055 0.000 1.136 269 R CA 1.137 57.195 56.100 -0.070 0.000 0.952 269 R CB -0.465 29.776 30.300 -0.098 0.000 0.848 269 R HN 0.149 nan 8.270 nan 0.000 0.430 270 A N 1.692 124.483 122.820 -0.049 0.000 1.903 270 A HA -0.260 4.060 4.320 0.000 0.000 0.219 270 A C 2.400 179.970 177.584 -0.023 0.000 1.191 270 A CA 2.128 54.142 52.037 -0.037 0.000 0.638 270 A CB -0.927 18.056 19.000 -0.028 0.000 0.823 270 A HN 0.452 nan 8.150 nan 0.000 0.451 271 A N -0.239 122.570 122.820 -0.017 0.000 1.849 271 A HA -0.230 4.090 4.320 0.000 0.000 0.217 271 A C 2.131 179.712 177.584 -0.004 0.000 1.202 271 A CA 1.808 53.841 52.037 -0.007 0.000 0.629 271 A CB -0.632 18.366 19.000 -0.003 0.000 0.834 271 A HN 0.541 nan 8.150 nan 0.000 0.447 272 R N -0.956 119.541 120.500 -0.005 0.000 2.397 272 R HA 0.032 4.372 4.340 0.000 0.000 0.213 272 R C 1.233 177.533 176.300 -0.001 0.000 1.102 272 R CA 0.571 56.674 56.100 0.004 0.000 1.040 272 R CB -0.562 29.741 30.300 0.006 0.000 0.844 272 R HN 0.923 nan 8.270 nan 0.000 0.478 273 G N 0.682 109.475 108.800 -0.012 0.000 2.176 273 G HA2 -0.276 3.685 3.960 0.000 0.000 0.252 273 G HA3 -0.276 3.685 3.960 0.000 0.000 0.252 273 G C -0.026 174.861 174.900 -0.022 0.000 1.024 273 G CA -0.130 44.962 45.100 -0.013 0.000 0.755 273 G HN 0.189 nan 8.290 nan 0.000 0.507 274 L N 1.074 122.274 121.223 -0.039 0.000 2.360 274 L HA 0.514 4.854 4.340 0.000 0.000 0.271 274 L C -1.317 175.492 176.870 -0.102 0.000 1.057 274 L CA -2.361 52.444 54.840 -0.058 0.000 0.803 274 L CB 1.298 43.319 42.059 -0.064 0.000 1.207 274 L HN -0.031 nan 8.230 nan 0.000 0.445 275 P HA 0.073 nan 4.420 nan 0.000 0.271 275 P C -1.305 175.761 177.300 -0.391 0.000 1.218 275 P CA -0.311 62.667 63.100 -0.203 0.000 0.780 275 P CB 0.748 32.351 31.700 -0.161 0.000 0.901 276 Q N 1.122 120.737 119.800 -0.308 0.000 2.260 276 Q HA 0.321 4.661 4.340 0.000 0.000 0.238 276 Q C -0.095 175.661 176.000 -0.408 0.000 0.948 276 Q CA -0.384 55.236 55.803 -0.305 0.000 0.895 276 Q CB 0.902 29.566 28.738 -0.125 0.000 1.218 276 Q HN 0.574 nan 8.270 nan 0.000 0.470 277 H N 0.391 119.405 119.070 -0.094 0.000 2.600 277 H HA 0.357 4.913 4.556 0.000 0.000 0.357 277 H C -2.332 172.937 175.328 -0.098 0.000 1.106 277 H CA -2.279 53.686 56.048 -0.139 0.000 1.193 277 H CB 1.420 30.994 29.762 -0.314 0.000 1.594 277 H HN 0.371 nan 8.280 nan 0.000 0.526 278 P HA 0.090 nan 4.420 nan 0.000 0.268 278 P C 0.375 177.665 177.300 -0.017 0.000 1.204 278 P CA -0.082 63.045 63.100 0.046 0.000 0.768 278 P CB 0.653 32.404 31.700 0.085 0.000 0.842 279 I N 2.620 123.176 120.570 -0.022 0.000 2.683 279 I HA -0.053 4.117 4.170 0.000 0.000 0.286 279 I C 1.104 177.190 176.117 -0.052 0.000 1.175 279 I CA 0.270 61.526 61.300 -0.073 0.000 1.429 279 I CB 0.115 38.138 38.000 0.038 0.000 1.371 279 I HN 0.313 nan 8.210 nan 0.000 0.569 280 D N 7.121 127.460 120.400 -0.103 0.000 2.346 280 D HA -0.050 4.590 4.640 0.000 0.000 0.267 280 D C 0.993 177.279 176.300 -0.022 0.000 1.320 280 D CA 0.049 54.027 54.000 -0.036 0.000 0.951 280 D CB 0.896 41.702 40.800 0.010 0.000 1.079 280 D HN 0.395 nan 8.370 nan 0.000 0.509 281 Q N 2.853 122.654 119.800 0.002 0.000 2.224 281 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 281 Q C 1.285 177.281 176.000 -0.007 0.000 0.970 281 Q CA 0.731 56.538 55.803 0.006 0.000 0.865 281 Q CB -0.051 28.696 28.738 0.016 0.000 0.922 281 Q HN 0.527 nan 8.270 nan 0.000 0.445 282 N N 0.508 119.202 118.700 -0.010 0.000 2.244 282 N HA -0.114 4.626 4.740 0.000 0.000 0.183 282 N C 1.738 177.219 175.510 -0.048 0.000 1.016 282 N CA 0.533 53.573 53.050 -0.017 0.000 0.866 282 N CB -0.129 38.355 38.487 -0.005 0.000 0.980 282 N HN 0.188 nan 8.380 nan 0.000 0.430 283 L N 0.906 122.077 121.223 -0.085 0.000 2.072 283 L HA 0.014 4.354 4.340 0.000 0.000 0.205 283 L C 1.854 178.666 176.870 -0.097 0.000 1.079 283 L CA 1.174 55.925 54.840 -0.148 0.000 0.752 283 L CB -0.393 41.464 42.059 -0.337 0.000 0.906 283 L HN -0.026 nan 8.230 nan 0.000 0.436 284 I N -0.173 120.367 120.570 -0.050 0.000 2.179 284 I HA -0.198 3.972 4.170 0.000 0.000 0.242 284 I C 2.519 178.616 176.117 -0.034 0.000 1.088 284 I CA 1.102 62.385 61.300 -0.028 0.000 1.357 284 I CB -1.445 36.561 38.000 0.009 0.000 1.051 284 I HN 0.332 nan 8.210 nan 0.000 0.409 285 E N 1.052 121.237 120.200 -0.025 0.000 2.085 285 E HA -0.180 4.170 4.350 0.000 0.000 0.194 285 E C 2.324 178.908 176.600 -0.027 0.000 0.994 285 E CA 1.532 57.920 56.400 -0.020 0.000 0.801 285 E CB -0.281 29.412 29.700 -0.011 0.000 0.743 285 E HN 0.479 nan 8.360 nan 0.000 0.453 286 A N 1.123 123.921 122.820 -0.037 0.000 1.902 286 A HA -0.137 4.183 4.320 0.000 0.000 0.217 286 A C 2.422 179.977 177.584 -0.048 0.000 1.181 286 A CA 1.120 53.132 52.037 -0.041 0.000 0.623 286 A CB -0.746 18.223 19.000 -0.052 0.000 0.818 286 A HN 0.198 nan 8.150 nan 0.000 0.443 287 L N -0.771 120.415 121.223 -0.062 0.000 2.079 287 L HA -0.231 4.109 4.340 0.000 0.000 0.210 287 L C 2.597 179.437 176.870 -0.050 0.000 1.081 287 L CA 1.744 56.544 54.840 -0.067 0.000 0.752 287 L CB -0.416 41.592 42.059 -0.086 0.000 0.896 287 L HN 0.393 nan 8.230 nan 0.000 0.433 288 K N -0.554 119.822 120.400 -0.041 0.000 2.057 288 K HA -0.140 4.180 4.320 0.000 0.000 0.207 288 K C 2.028 178.615 176.600 -0.023 0.000 1.049 288 K CA 1.182 57.451 56.287 -0.030 0.000 0.931 288 K CB -0.205 32.281 32.500 -0.023 0.000 0.714 288 K HN 0.097 nan 8.250 nan 0.000 0.440 289 V N 0.117 120.018 119.914 -0.021 0.000 2.295 289 V HA -0.110 4.010 4.120 0.000 0.000 0.246 289 V C 0.980 177.066 176.094 -0.013 0.000 1.049 289 V CA 1.528 63.819 62.300 -0.014 0.000 1.024 289 V CB -0.370 31.445 31.823 -0.012 0.000 0.648 289 V HN 0.615 nan 8.190 nan 0.000 0.447 290 G N 0.081 108.869 108.800 -0.020 0.000 2.362 290 G HA2 0.058 4.018 3.960 0.000 0.000 0.189 290 G HA3 0.058 4.018 3.960 0.000 0.000 0.189 290 G C -0.916 173.970 174.900 -0.023 0.000 1.374 290 G CA -0.298 44.791 45.100 -0.017 0.000 1.140 290 G HN 0.177 nan 8.290 nan 0.000 0.611 291 M N 5.368 124.946 119.600 -0.038 0.000 2.129 291 M HA 0.516 4.997 4.480 0.000 0.000 0.348 291 M C -1.745 174.524 176.300 -0.051 0.000 1.116 291 M CA -2.021 53.248 55.300 -0.052 0.000 1.022 291 M CB 1.436 33.992 32.600 -0.073 0.000 1.599 291 M HN 0.354 nan 8.290 nan 0.000 0.449 292 P HA 0.013 nan 4.420 nan 0.000 0.269 292 P C -1.125 176.088 177.300 -0.145 0.000 1.217 292 P CA 0.064 63.114 63.100 -0.083 0.000 0.783 292 P CB 0.353 31.985 31.700 -0.113 0.000 0.898 293 D N -0.001 120.305 120.400 -0.157 0.000 2.414 293 D HA 0.243 4.883 4.640 0.000 0.000 0.242 293 D C -0.069 176.129 176.300 -0.169 0.000 1.129 293 D CA 0.399 54.326 54.000 -0.122 0.000 0.885 293 D CB 0.108 40.929 40.800 0.034 0.000 1.198 293 D HN 0.664 nan 8.370 nan 0.000 0.437 294 C N 0.041 119.284 119.300 -0.095 0.000 3.259 294 C HA 0.794 5.254 4.460 0.000 0.000 0.344 294 C C -1.259 173.798 174.990 0.111 0.000 1.401 294 C CA -0.898 58.139 59.018 0.032 0.000 1.219 294 C CB 0.975 28.728 27.740 0.022 0.000 1.521 294 C HN 0.485 nan 8.230 nan 0.000 0.455 295 S N -0.450 115.368 115.700 0.197 0.000 2.536 295 S HA 0.925 5.395 4.470 0.000 0.000 0.287 295 S C -0.152 174.458 174.600 0.017 0.000 1.101 295 S CA 0.109 58.429 58.200 0.200 0.000 0.950 295 S CB 1.809 65.188 63.200 0.298 0.000 1.056 295 S HN 1.618 nan 8.310 nan 0.000 0.481 296 G N 0.095 108.800 108.800 -0.160 0.000 2.605 296 G HA2 0.766 4.726 3.960 0.000 0.000 0.296 296 G HA3 0.766 4.726 3.960 0.000 0.000 0.296 296 G C -1.731 172.658 174.900 -0.852 0.000 1.304 296 G CA -0.826 43.795 45.100 -0.798 0.000 0.941 296 G HN 0.753 nan 8.290 nan 0.000 0.475 297 V N -0.461 118.800 119.914 -1.087 0.000 2.932 297 V HA 0.829 4.949 4.120 0.000 0.000 0.307 297 V C -0.993 174.676 176.094 -0.707 0.000 1.147 297 V CA -0.394 61.362 62.300 -0.906 0.000 0.951 297 V CB 1.956 33.248 31.823 -0.886 0.000 1.031 297 V HN 1.647 nan 8.190 nan 0.000 0.426 298 A N 6.526 129.059 122.820 -0.479 0.000 2.285 298 A HA 0.801 5.121 4.320 0.000 0.000 0.310 298 A C -1.048 176.456 177.584 -0.134 0.000 1.266 298 A CA -0.426 51.474 52.037 -0.227 0.000 0.832 298 A CB 0.972 19.865 19.000 -0.177 0.000 1.163 298 A HN 1.313 nan 8.150 nan 0.000 0.499 299 L N 3.084 124.311 121.223 0.007 0.000 2.307 299 L HA 0.771 5.111 4.340 0.000 0.000 0.284 299 L C 0.613 177.520 176.870 0.061 0.000 1.023 299 L CA -0.451 54.413 54.840 0.040 0.000 0.810 299 L CB 1.651 43.811 42.059 0.170 0.000 1.231 299 L HN 0.673 nan 8.230 nan 0.000 0.423 300 G N 4.018 112.817 108.800 -0.002 0.000 2.439 300 G HA2 0.310 4.270 3.960 0.000 0.000 0.298 300 G HA3 0.310 4.270 3.960 0.000 0.000 0.298 300 G C 0.791 175.708 174.900 0.029 0.000 1.044 300 G CA -0.403 44.703 45.100 0.010 0.000 1.168 300 G HN 0.623 nan 8.290 nan 0.000 0.433 301 V N 2.762 122.726 119.914 0.083 0.000 2.332 301 V HA -0.195 3.925 4.120 0.000 0.000 0.248 301 V C 2.466 178.585 176.094 0.041 0.000 1.055 301 V CA 2.079 64.416 62.300 0.062 0.000 1.038 301 V CB -0.280 31.588 31.823 0.074 0.000 0.651 301 V HN 0.605 nan 8.190 nan 0.000 0.450 302 D N 0.148 120.578 120.400 0.052 0.000 2.104 302 D HA -0.195 4.445 4.640 0.000 0.000 0.194 302 D C 2.358 178.666 176.300 0.012 0.000 0.994 302 D CA 1.477 55.497 54.000 0.033 0.000 0.830 302 D CB -0.267 40.560 40.800 0.045 0.000 0.959 302 D HN 0.445 nan 8.370 nan 0.000 0.452 303 R N 0.085 120.577 120.500 -0.015 0.000 2.120 303 R HA -0.093 4.247 4.340 0.000 0.000 0.234 303 R C 2.369 178.662 176.300 -0.012 0.000 1.123 303 R CA 0.405 56.489 56.100 -0.026 0.000 0.975 303 R CB -0.322 29.920 30.300 -0.096 0.000 0.866 303 R HN 0.144 nan 8.270 nan 0.000 0.446 304 L N 0.577 121.797 121.223 -0.005 0.000 2.056 304 L HA -0.095 4.245 4.340 0.000 0.000 0.207 304 L C 2.000 178.879 176.870 0.015 0.000 1.078 304 L CA 1.534 56.378 54.840 0.007 0.000 0.749 304 L CB -0.239 41.822 42.059 0.003 0.000 0.901 304 L HN -0.131 nan 8.230 nan 0.000 0.433 305 V N -0.335 119.587 119.914 0.013 0.000 2.427 305 V HA -0.305 3.815 4.120 0.000 0.000 0.248 305 V C 2.586 178.689 176.094 0.015 0.000 1.051 305 V CA 2.038 64.346 62.300 0.013 0.000 1.048 305 V CB -0.553 31.277 31.823 0.012 0.000 0.666 305 V HN 0.577 nan 8.190 nan 0.000 0.456 306 M N -0.528 119.083 119.600 0.018 0.000 2.059 306 M HA -0.192 4.289 4.480 0.000 0.000 0.259 306 M C 2.179 178.493 176.300 0.023 0.000 1.072 306 M CA 2.094 57.408 55.300 0.023 0.000 1.117 306 M CB -0.213 32.413 32.600 0.043 0.000 1.320 306 M HN 0.239 nan 8.290 nan 0.000 0.408 307 L N 0.102 121.340 121.223 0.025 0.000 2.013 307 L HA -0.226 4.114 4.340 0.000 0.000 0.212 307 L C 2.746 179.643 176.870 0.044 0.000 1.073 307 L CA 1.469 56.327 54.840 0.030 0.000 0.753 307 L CB -1.070 41.030 42.059 0.070 0.000 0.890 307 L HN 0.451 nan 8.230 nan 0.000 0.432 308 A N -0.163 122.684 122.820 0.045 0.000 1.940 308 A HA -0.166 4.154 4.320 0.000 0.000 0.219 308 A C 2.147 179.745 177.584 0.024 0.000 1.176 308 A CA 1.595 53.654 52.037 0.038 0.000 0.631 308 A CB -0.626 18.387 19.000 0.022 0.000 0.814 308 A HN 0.435 nan 8.150 nan 0.000 0.446 309 L N -1.656 119.577 121.223 0.016 0.000 2.567 309 L HA 0.210 4.550 4.340 0.000 0.000 0.225 309 L C 1.629 178.502 176.870 0.005 0.000 1.119 309 L CA 0.479 55.324 54.840 0.008 0.000 0.871 309 L CB -0.220 41.840 42.059 0.001 0.000 1.036 309 L HN 0.589 nan 8.230 nan 0.000 0.459 310 G N 0.699 109.503 108.800 0.007 0.000 2.147 310 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 310 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 310 G C 0.388 175.288 174.900 -0.001 0.000 1.005 310 G CA 0.150 45.251 45.100 0.001 0.000 0.713 310 G HN 0.495 nan 8.290 nan 0.000 0.515 311 A N -0.641 122.181 122.820 0.003 0.000 2.332 311 A HA 0.714 5.034 4.320 0.000 0.000 0.258 311 A C 0.970 178.561 177.584 0.012 0.000 1.087 311 A CA 0.718 52.755 52.037 -0.000 0.000 0.802 311 A CB 0.442 19.441 19.000 -0.002 0.000 1.042 311 A HN 0.446 nan 8.150 nan 0.000 0.489 312 E N -0.847 119.353 120.200 -0.001 0.000 2.489 312 E HA 0.113 4.463 4.350 0.000 0.000 0.204 312 E C -0.035 176.546 176.600 -0.033 0.000 1.006 312 E CA 0.743 57.146 56.400 0.004 0.000 0.936 312 E CB 0.546 30.237 29.700 -0.015 0.000 1.002 312 E HN 0.825 nan 8.360 nan 0.000 0.488 313 T N -2.994 111.530 114.554 -0.049 0.000 2.894 313 T HA 0.221 4.571 4.350 0.000 0.000 0.309 313 T C 0.449 175.118 174.700 -0.052 0.000 1.208 313 T CA -0.788 61.245 62.100 -0.112 0.000 1.016 313 T CB 1.422 70.216 68.868 -0.123 0.000 1.192 313 T HN -0.136 nan 8.240 nan 0.000 0.491 314 L N 2.084 123.275 121.223 -0.054 0.000 2.042 314 L HA 0.096 4.436 4.340 0.000 0.000 0.210 314 L C 2.940 179.801 176.870 -0.015 0.000 1.076 314 L CA 2.611 57.444 54.840 -0.011 0.000 0.749 314 L CB -1.100 40.956 42.059 -0.005 0.000 0.893 314 L HN 1.012 nan 8.230 nan 0.000 0.432 315 A N -1.237 121.566 122.820 -0.029 0.000 2.076 315 A HA -0.228 4.092 4.320 0.000 0.000 0.220 315 A C 2.031 179.587 177.584 -0.046 0.000 1.160 315 A CA 1.753 53.772 52.037 -0.029 0.000 0.653 315 A CB -0.550 18.431 19.000 -0.031 0.000 0.801 315 A HN 0.614 nan 8.150 nan 0.000 0.455 316 E N -0.683 119.490 120.200 -0.045 0.000 2.489 316 E HA 0.058 4.408 4.350 0.000 0.000 0.193 316 E C 1.011 177.582 176.600 -0.047 0.000 1.057 316 E CA 0.704 57.074 56.400 -0.051 0.000 0.866 316 E CB 0.216 29.890 29.700 -0.043 0.000 0.916 316 E HN 0.635 nan 8.360 nan 0.000 0.500 317 V N -2.399 117.493 119.914 -0.036 0.000 3.330 317 V HA 0.283 4.403 4.120 0.000 0.000 0.309 317 V C 0.137 176.212 176.094 -0.031 0.000 1.481 317 V CA -0.418 61.865 62.300 -0.029 0.000 1.068 317 V CB 0.305 32.123 31.823 -0.009 0.000 0.935 317 V HN -0.051 nan 8.190 nan 0.000 0.453 318 I N 1.567 122.112 120.570 -0.042 0.000 2.412 318 I HA 0.679 4.850 4.170 0.000 0.000 0.296 318 I C 1.681 177.733 176.117 -0.108 0.000 0.987 318 I CA 0.261 61.540 61.300 -0.036 0.000 1.180 318 I CB 1.567 39.567 38.000 -0.000 0.000 1.340 318 I HN 0.175 nan 8.210 nan 0.000 0.455 319 A N 6.524 129.271 122.820 -0.122 0.000 1.865 319 A HA -0.085 4.235 4.320 0.000 0.000 0.217 319 A C 0.478 177.656 177.584 -0.677 0.000 1.191 319 A CA 1.670 53.495 52.037 -0.354 0.000 0.623 319 A CB -0.239 18.660 19.000 -0.169 0.000 0.826 319 A HN 0.520 nan 8.150 nan 0.000 0.444 320 F N -0.189 119.767 119.950 0.010 0.000 2.553 320 F HA 0.390 4.917 4.527 0.000 0.000 0.335 320 F C 0.608 176.416 175.800 0.013 0.000 1.148 320 F CA -0.563 57.443 58.000 0.010 0.000 0.963 320 F CB 1.630 40.642 39.000 0.021 0.000 1.217 320 F HN 0.153 nan 8.300 nan 0.000 0.441 321 S N 0.910 116.688 115.700 0.130 0.000 2.608 321 S HA 0.212 4.682 4.470 0.000 0.000 0.261 321 S C 1.494 176.166 174.600 0.120 0.000 1.314 321 S CA -0.347 57.910 58.200 0.095 0.000 0.992 321 S CB 1.198 64.427 63.200 0.048 0.000 0.935 321 S HN 0.724 nan 8.310 nan 0.000 0.564 322 V N -1.250 118.724 119.914 0.100 0.000 2.317 322 V HA -0.250 3.870 4.120 0.000 0.000 0.251 322 V C 1.616 177.762 176.094 0.087 0.000 1.065 322 V CA 2.273 64.632 62.300 0.098 0.000 1.049 322 V CB -1.245 30.640 31.823 0.102 0.000 0.651 322 V HN 0.837 nan 8.190 nan 0.000 0.450 323 D N 0.169 120.615 120.400 0.076 0.000 2.350 323 D HA -0.086 4.554 4.640 0.000 0.000 0.216 323 D C 2.224 178.568 176.300 0.072 0.000 0.968 323 D CA 1.358 55.396 54.000 0.064 0.000 0.894 323 D CB -0.025 40.803 40.800 0.047 0.000 0.909 323 D HN 0.596 nan 8.370 nan 0.000 0.520 324 R N 0.004 120.567 120.500 0.104 0.000 2.394 324 R HA 0.289 4.629 4.340 0.000 0.000 0.220 324 R C 1.039 177.406 176.300 0.111 0.000 0.887 324 R CA -0.112 56.071 56.100 0.137 0.000 1.034 324 R CB 0.645 31.083 30.300 0.230 0.000 1.179 324 R HN -0.042 nan 8.270 nan 0.000 0.561 325 A N 0.000 122.883 122.820 0.106 0.000 2.254 325 A HA 0.000 4.320 4.320 0.000 0.000 0.244 325 A CA 0.000 52.060 52.037 0.038 0.000 0.836 325 A CB 0.000 19.044 19.000 0.073 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486