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 1tqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIAELYGKM GKHSWRIMDA IFKNLWDYEY VPLQLISSHA RIGEEKARNI DATA SEQUENCE LKYLSDLRVV QNRQKDYEGS TFTFIGLSLY SLHRLVRSGK VDAIGKLMGE DATA SEQUENCE GKESAVFNCY SEKFGECVVK FHKVXXXXXX KVKEXXXXXX XHFSVLAIRS DATA SEQUENCE ARNEFRALQK LQGLAVPKVY AWEGNAVLME LIDAKELYRV RVENPDEVLD DATA SEQUENCE MILEEVAKFY HRGIVHGDLS QYNVLVSEEG IWIIDFPQSV EVGEEGWREI DATA SEQUENCE LERDVRNIIT YFSRTYRTEK DINSAIDRIL QE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 N N 3.645 122.385 118.700 0.066 0.000 2.444 2 N HA 0.156 4.897 4.740 0.003 0.000 0.255 2 N C 0.724 176.275 175.510 0.068 0.000 1.255 2 N CA -0.325 52.782 53.050 0.096 0.000 0.933 2 N CB 0.779 39.336 38.487 0.116 0.000 1.143 2 N HN 0.873 nan 8.380 nan 0.000 0.453 3 I N -0.508 120.095 120.570 0.055 0.000 2.361 3 I HA -0.242 3.930 4.170 0.003 0.000 0.251 3 I C 1.879 178.012 176.117 0.027 0.000 1.133 3 I CA 1.407 62.684 61.300 -0.038 0.000 1.413 3 I CB -0.317 37.516 38.000 -0.279 0.000 1.073 3 I HN 0.731 nan 8.210 nan 0.000 0.424 4 A N 0.610 123.456 122.820 0.042 0.000 1.933 4 A HA -0.211 4.111 4.320 0.003 0.000 0.218 4 A C 2.313 179.965 177.584 0.114 0.000 1.175 4 A CA 2.016 54.092 52.037 0.065 0.000 0.628 4 A CB -1.075 17.948 19.000 0.038 0.000 0.814 4 A HN 0.553 nan 8.150 nan 0.000 0.444 5 E N -0.474 119.777 120.200 0.087 0.000 2.107 5 E HA -0.012 4.340 4.350 0.003 0.000 0.191 5 E C 1.929 178.575 176.600 0.077 0.000 0.982 5 E CA 1.287 57.734 56.400 0.080 0.000 0.809 5 E CB -0.845 28.888 29.700 0.056 0.000 0.756 5 E HN 0.495 nan 8.360 nan 0.000 0.459 6 L N -0.472 120.786 121.223 0.058 0.000 2.013 6 L HA -0.128 4.214 4.340 0.003 0.000 0.212 6 L C 2.475 179.373 176.870 0.048 0.000 1.073 6 L CA 2.438 57.288 54.840 0.017 0.000 0.753 6 L CB -0.843 41.209 42.059 -0.011 0.000 0.890 6 L HN 0.557 nan 8.230 nan 0.000 0.432 7 Y N -0.075 120.239 120.300 0.023 0.000 2.165 7 Y HA -0.200 4.351 4.550 0.003 0.000 0.286 7 Y C 2.277 178.240 175.900 0.105 0.000 1.155 7 Y CA 1.904 60.078 58.100 0.122 0.000 1.164 7 Y CB -0.584 37.968 38.460 0.152 0.000 0.978 7 Y HN 0.259 nan 8.280 nan 0.000 0.513 8 G N -0.271 108.695 108.800 0.276 0.000 2.470 8 G HA2 -0.231 3.731 3.960 0.003 0.000 0.220 8 G HA3 -0.231 3.731 3.960 0.003 0.000 0.220 8 G C 1.527 176.468 174.900 0.069 0.000 1.121 8 G CA 0.662 45.872 45.100 0.183 0.000 0.766 8 G HN 0.357 nan 8.290 nan 0.000 0.553 9 K N -0.381 120.028 120.400 0.015 0.000 2.487 9 K HA 0.166 4.488 4.320 0.003 0.000 0.192 9 K C 0.316 176.860 176.600 -0.094 0.000 1.027 9 K CA 0.069 56.353 56.287 -0.006 0.000 1.054 9 K CB 0.087 32.593 32.500 0.009 0.000 0.824 9 K HN 0.243 nan 8.250 nan 0.000 0.510 10 M N 0.987 120.431 119.600 -0.260 0.000 2.157 10 M HA 0.222 4.704 4.480 0.003 0.000 0.354 10 M C 0.632 176.674 176.300 -0.430 0.000 1.170 10 M CA -0.344 54.611 55.300 -0.575 0.000 1.060 10 M CB 0.984 32.741 32.600 -1.405 0.000 1.615 10 M HN -0.002 nan 8.290 nan 0.000 0.460 11 G N 1.624 110.215 108.800 -0.350 0.000 2.557 11 G HA2 0.293 4.254 3.960 0.003 0.000 0.302 11 G HA3 0.293 4.254 3.960 0.003 0.000 0.302 11 G C 0.682 175.449 174.900 -0.221 0.000 1.311 11 G CA -0.470 44.510 45.100 -0.201 0.000 1.030 11 G HN 0.580 nan 8.290 nan 0.000 0.509 12 K N -0.975 119.370 120.400 -0.092 0.000 2.032 12 K HA -0.119 4.203 4.320 0.003 0.000 0.209 12 K C 2.321 178.892 176.600 -0.048 0.000 1.048 12 K CA 2.276 58.549 56.287 -0.024 0.000 0.927 12 K CB -0.962 31.443 32.500 -0.158 0.000 0.712 12 K HN 0.702 nan 8.250 nan 0.000 0.441 13 H N -0.464 118.612 119.070 0.011 0.000 2.387 13 H HA -0.025 4.532 4.556 0.003 0.000 0.299 13 H C 2.584 177.896 175.328 -0.026 0.000 1.090 13 H CA 1.544 57.595 56.048 0.005 0.000 1.332 13 H CB -0.025 29.728 29.762 -0.016 0.000 1.386 13 H HN 0.169 nan 8.280 nan 0.000 0.516 14 S N -0.098 115.584 115.700 -0.031 0.000 2.359 14 S HA -0.206 4.265 4.470 0.003 0.000 0.224 14 S C 1.713 176.228 174.600 -0.141 0.000 1.035 14 S CA 1.395 59.486 58.200 -0.182 0.000 1.018 14 S CB -0.412 62.521 63.200 -0.445 0.000 0.876 14 S HN 0.505 nan 8.310 nan 0.000 0.448 15 W N 1.515 122.784 121.300 -0.051 0.000 2.358 15 W HA -0.038 4.623 4.660 0.003 0.000 0.303 15 W C 2.688 179.261 176.519 0.089 0.000 1.208 15 W CA 0.311 57.627 57.345 -0.048 0.000 1.274 15 W CB -0.239 29.093 29.460 -0.213 0.000 1.138 15 W HN 0.174 nan 8.180 nan 0.000 0.515 16 R N -0.076 120.608 120.500 0.307 0.000 2.081 16 R HA -0.182 4.160 4.340 0.003 0.000 0.235 16 R C 2.052 178.481 176.300 0.214 0.000 1.131 16 R CA 1.447 57.702 56.100 0.259 0.000 0.960 16 R CB -0.658 29.771 30.300 0.215 0.000 0.856 16 R HN 0.158 nan 8.270 nan 0.000 0.436 17 I N 0.775 121.434 120.570 0.147 0.000 2.163 17 I HA -0.306 3.865 4.170 0.003 0.000 0.243 17 I C 2.325 178.466 176.117 0.040 0.000 1.085 17 I CA 1.719 63.065 61.300 0.077 0.000 1.347 17 I CB -0.696 37.321 38.000 0.027 0.000 1.044 17 I HN 0.301 nan 8.210 nan 0.000 0.408 18 M N -0.016 119.634 119.600 0.084 0.000 2.159 18 M HA -0.217 4.265 4.480 0.003 0.000 0.263 18 M C 1.726 178.001 176.300 -0.042 0.000 1.063 18 M CA 1.565 56.897 55.300 0.052 0.000 1.110 18 M CB -0.459 32.319 32.600 0.297 0.000 1.374 18 M HN 0.149 nan 8.290 nan 0.000 0.411 19 D N 0.575 121.059 120.400 0.140 0.000 2.144 19 D HA -0.089 4.552 4.640 0.003 0.000 0.199 19 D C 1.964 178.348 176.300 0.139 0.000 0.984 19 D CA 1.579 55.713 54.000 0.224 0.000 0.834 19 D CB -0.146 40.880 40.800 0.376 0.000 0.955 19 D HN 0.337 nan 8.370 nan 0.000 0.465 20 A N 0.527 123.407 122.820 0.099 0.000 1.930 20 A HA -0.086 4.236 4.320 0.003 0.000 0.217 20 A C 2.350 179.847 177.584 -0.146 0.000 1.175 20 A CA 0.637 52.623 52.037 -0.085 0.000 0.627 20 A CB -0.566 18.504 19.000 0.116 0.000 0.815 20 A HN 0.168 nan 8.150 nan 0.000 0.443 21 I N -1.852 118.635 120.570 -0.137 0.000 2.099 21 I HA -0.263 3.909 4.170 0.003 0.000 0.239 21 I C 2.352 178.432 176.117 -0.062 0.000 1.066 21 I CA 1.883 63.046 61.300 -0.228 0.000 1.324 21 I CB -0.501 37.141 38.000 -0.596 0.000 1.037 21 I HN 0.414 nan 8.210 nan 0.000 0.401 22 F N 2.115 122.027 119.950 -0.062 0.000 2.154 22 F HA -0.248 4.281 4.527 0.003 0.000 0.301 22 F C 2.377 178.306 175.800 0.214 0.000 1.087 22 F CA 1.712 59.809 58.000 0.161 0.000 1.274 22 F CB -0.162 38.877 39.000 0.065 0.000 1.009 22 F HN -0.092 nan 8.300 nan 0.000 0.485 23 K N -0.216 120.306 120.400 0.204 0.000 2.432 23 K HA -0.001 4.321 4.320 0.003 0.000 0.196 23 K C 0.610 177.277 176.600 0.112 0.000 1.038 23 K CA 0.558 56.929 56.287 0.140 0.000 0.986 23 K CB -0.287 32.208 32.500 -0.010 0.000 0.782 23 K HN 0.394 nan 8.250 nan 0.000 0.485 24 N N 0.536 119.279 118.700 0.072 0.000 2.200 24 N HA 0.115 4.857 4.740 0.003 0.000 0.224 24 N C 1.292 176.895 175.510 0.156 0.000 1.179 24 N CA 0.024 53.160 53.050 0.143 0.000 0.877 24 N CB 0.623 39.179 38.487 0.115 0.000 1.072 24 N HN 0.084 nan 8.380 nan 0.000 0.519 25 L N -0.611 120.630 121.223 0.031 0.000 2.201 25 L HA 0.009 4.351 4.340 0.003 0.000 0.212 25 L C 1.922 178.658 176.870 -0.225 0.000 1.105 25 L CA 0.871 55.594 54.840 -0.194 0.000 0.775 25 L CB -0.110 41.588 42.059 -0.603 0.000 0.913 25 L HN 0.342 nan 8.230 nan 0.000 0.440 26 W N 0.640 121.925 121.300 -0.024 0.000 2.584 26 W HA -0.100 4.562 4.660 0.003 0.000 0.264 26 W C 1.610 178.118 176.519 -0.018 0.000 1.264 26 W CA 0.997 58.324 57.345 -0.031 0.000 1.306 26 W CB -0.051 29.373 29.460 -0.061 0.000 1.110 26 W HN 0.423 nan 8.180 nan 0.000 0.606 27 D N -2.603 117.874 120.400 0.128 0.000 2.433 27 D HA -0.004 4.638 4.640 0.003 0.000 0.211 27 D C -0.358 175.732 176.300 -0.350 0.000 1.114 27 D CA 0.187 54.126 54.000 -0.101 0.000 0.837 27 D CB -0.539 40.165 40.800 -0.160 0.000 0.984 27 D HN -0.056 nan 8.370 nan 0.000 0.505 28 Y N 0.031 120.377 120.300 0.078 0.000 2.534 28 Y HA 0.266 4.818 4.550 0.003 0.000 0.345 28 Y C 1.149 177.065 175.900 0.027 0.000 1.031 28 Y CA -1.083 57.061 58.100 0.072 0.000 1.022 28 Y CB 2.117 40.629 38.460 0.086 0.000 1.292 28 Y HN -0.274 nan 8.280 nan 0.000 0.459 29 E N 1.521 121.821 120.200 0.167 0.000 2.016 29 E HA -0.089 4.262 4.350 0.003 0.000 0.190 29 E C -0.626 175.903 176.600 -0.117 0.000 0.985 29 E CA 0.978 57.370 56.400 -0.012 0.000 0.802 29 E CB 0.073 29.735 29.700 -0.064 0.000 0.762 29 E HN 0.656 nan 8.360 nan 0.000 0.448 30 Y N 1.044 121.410 120.300 0.109 0.000 2.454 30 Y HA 0.234 4.785 4.550 0.003 0.000 0.345 30 Y C -0.540 175.410 175.900 0.084 0.000 0.970 30 Y CA -0.862 57.263 58.100 0.042 0.000 1.204 30 Y CB 1.429 39.844 38.460 -0.075 0.000 1.122 30 Y HN -0.158 nan 8.280 nan 0.000 0.514 31 V N 6.912 126.855 119.914 0.048 0.000 2.521 31 V HA 0.080 4.201 4.120 0.003 0.000 0.286 31 V C -2.007 174.026 176.094 -0.102 0.000 1.034 31 V CA -1.933 60.293 62.300 -0.123 0.000 1.045 31 V CB 0.276 32.032 31.823 -0.112 0.000 0.974 31 V HN 0.548 nan 8.190 nan 0.000 0.480 32 P HA -0.005 nan 4.420 nan 0.000 0.265 32 P C 0.733 177.993 177.300 -0.067 0.000 1.193 32 P CA -0.154 62.885 63.100 -0.103 0.000 0.765 32 P CB 0.595 32.091 31.700 -0.339 0.000 0.823 33 L N 4.379 125.602 121.223 0.000 0.000 2.051 33 L HA -0.292 4.049 4.340 0.003 0.000 0.214 33 L C 2.022 178.880 176.870 -0.020 0.000 1.076 33 L CA 2.170 57.003 54.840 -0.012 0.000 0.758 33 L CB -1.134 40.926 42.059 0.001 0.000 0.890 33 L HN 0.291 nan 8.230 nan 0.000 0.433 34 Q N -1.069 118.716 119.800 -0.027 0.000 2.170 34 Q HA -0.170 4.172 4.340 0.003 0.000 0.203 34 Q C 2.067 178.060 176.000 -0.011 0.000 0.976 34 Q CA 1.811 57.603 55.803 -0.019 0.000 0.858 34 Q CB -0.408 28.315 28.738 -0.025 0.000 0.907 34 Q HN 0.489 nan 8.270 nan 0.000 0.433 35 L N -0.330 120.873 121.223 -0.033 0.000 2.209 35 L HA 0.043 4.385 4.340 0.003 0.000 0.207 35 L C 1.686 178.577 176.870 0.034 0.000 1.094 35 L CA 1.201 56.039 54.840 -0.003 0.000 0.790 35 L CB -0.139 41.888 42.059 -0.054 0.000 0.932 35 L HN 0.229 nan 8.230 nan 0.000 0.447 36 I N -1.511 119.058 120.570 -0.002 0.000 2.226 36 I HA -0.307 3.865 4.170 0.003 0.000 0.245 36 I C 2.627 178.781 176.117 0.061 0.000 1.100 36 I CA 1.498 62.809 61.300 0.020 0.000 1.374 36 I CB -0.448 37.537 38.000 -0.024 0.000 1.057 36 I HN 0.287 nan 8.210 nan 0.000 0.413 37 S N 0.521 116.242 115.700 0.035 0.000 2.356 37 S HA -0.207 4.264 4.470 0.003 0.000 0.223 37 S C 2.322 176.952 174.600 0.051 0.000 1.032 37 S CA 2.068 60.289 58.200 0.034 0.000 1.005 37 S CB -0.368 62.840 63.200 0.012 0.000 0.867 37 S HN 0.609 nan 8.310 nan 0.000 0.449 38 S N -0.132 115.602 115.700 0.057 0.000 2.368 38 S HA -0.203 4.269 4.470 0.003 0.000 0.225 38 S C 1.858 176.507 174.600 0.082 0.000 1.030 38 S CA 1.721 59.956 58.200 0.058 0.000 0.999 38 S CB -1.117 62.116 63.200 0.055 0.000 0.844 38 S HN 0.811 nan 8.310 nan 0.000 0.459 39 H N 1.821 120.914 119.070 0.038 0.000 2.353 39 H HA 0.210 4.767 4.556 0.003 0.000 0.300 39 H C 2.080 177.445 175.328 0.062 0.000 1.090 39 H CA 1.615 57.696 56.048 0.056 0.000 1.327 39 H CB -0.565 29.238 29.762 0.068 0.000 1.383 39 H HN 0.529 nan 8.280 nan 0.000 0.508 40 A N 0.028 122.946 122.820 0.164 0.000 2.169 40 A HA 0.090 4.412 4.320 0.003 0.000 0.212 40 A C 0.910 178.532 177.584 0.065 0.000 1.153 40 A CA 0.403 52.519 52.037 0.131 0.000 0.756 40 A CB -0.053 19.032 19.000 0.142 0.000 0.813 40 A HN 0.518 nan 8.150 nan 0.000 0.471 41 R N -1.304 119.217 120.500 0.036 0.000 3.416 41 R HA -0.163 4.179 4.340 0.003 0.000 0.263 41 R C -1.068 175.247 176.300 0.026 0.000 1.053 41 R CA 1.001 57.115 56.100 0.023 0.000 0.705 41 R CB -2.098 28.211 30.300 0.015 0.000 1.124 41 R HN 0.586 nan 8.270 nan 0.000 0.444 42 I N -0.400 120.182 120.570 0.021 0.000 2.509 42 I HA 0.314 4.486 4.170 0.003 0.000 0.293 42 I C 1.324 177.431 176.117 -0.016 0.000 1.020 42 I CA -0.669 60.624 61.300 -0.011 0.000 1.088 42 I CB 1.950 39.942 38.000 -0.015 0.000 1.267 42 I HN 0.105 nan 8.210 nan 0.000 0.430 43 G N 3.265 112.046 108.800 -0.032 0.000 2.554 43 G HA2 0.061 4.022 3.960 0.003 0.000 0.238 43 G HA3 0.061 4.022 3.960 0.003 0.000 0.238 43 G C 0.519 175.403 174.900 -0.026 0.000 1.259 43 G CA -0.157 44.928 45.100 -0.026 0.000 0.843 43 G HN 0.831 nan 8.290 nan 0.000 0.582 44 E N -0.293 119.896 120.200 -0.018 0.000 2.058 44 E HA -0.178 4.173 4.350 0.003 0.000 0.194 44 E C 2.152 178.739 176.600 -0.022 0.000 0.997 44 E CA 1.367 57.757 56.400 -0.016 0.000 0.801 44 E CB 0.054 29.747 29.700 -0.012 0.000 0.746 44 E HN 0.782 nan 8.360 nan 0.000 0.450 45 E N 1.089 121.274 120.200 -0.026 0.000 2.072 45 E HA -0.246 4.106 4.350 0.003 0.000 0.191 45 E C 2.038 178.616 176.600 -0.037 0.000 0.985 45 E CA 1.117 57.500 56.400 -0.028 0.000 0.801 45 E CB 0.042 29.725 29.700 -0.028 0.000 0.750 45 E HN -0.002 nan 8.360 nan 0.000 0.452 46 K N 0.149 120.519 120.400 -0.049 0.000 2.097 46 K HA -0.097 4.225 4.320 0.003 0.000 0.206 46 K C 1.947 178.513 176.600 -0.056 0.000 1.049 46 K CA 1.164 57.410 56.287 -0.067 0.000 0.933 46 K CB -0.147 32.293 32.500 -0.100 0.000 0.717 46 K HN 0.154 nan 8.250 nan 0.000 0.442 47 A N 1.193 123.988 122.820 -0.041 0.000 1.930 47 A HA -0.148 4.174 4.320 0.003 0.000 0.217 47 A C 2.128 179.699 177.584 -0.022 0.000 1.175 47 A CA 1.425 53.446 52.037 -0.026 0.000 0.627 47 A CB -0.536 18.455 19.000 -0.015 0.000 0.815 47 A HN 0.378 nan 8.150 nan 0.000 0.443 48 R N -0.189 120.297 120.500 -0.023 0.000 2.073 48 R HA -0.152 4.190 4.340 0.003 0.000 0.234 48 R C 1.657 177.948 176.300 -0.015 0.000 1.134 48 R CA 1.751 57.840 56.100 -0.019 0.000 0.952 48 R CB -0.317 29.971 30.300 -0.019 0.000 0.850 48 R HN 0.495 nan 8.270 nan 0.000 0.433 49 N N 0.724 119.412 118.700 -0.020 0.000 2.188 49 N HA -0.129 4.612 4.740 0.003 0.000 0.184 49 N C 1.882 177.396 175.510 0.007 0.000 1.018 49 N CA 1.323 54.364 53.050 -0.015 0.000 0.858 49 N CB -0.175 38.290 38.487 -0.037 0.000 0.989 49 N HN 0.298 nan 8.380 nan 0.000 0.426 50 I N 0.992 121.561 120.570 -0.002 0.000 2.179 50 I HA -0.247 3.925 4.170 0.003 0.000 0.242 50 I C 2.075 178.216 176.117 0.040 0.000 1.088 50 I CA 0.943 62.260 61.300 0.028 0.000 1.357 50 I CB -0.289 37.715 38.000 0.007 0.000 1.051 50 I HN 0.032 nan 8.210 nan 0.000 0.409 51 L N 0.333 121.557 121.223 0.003 0.000 2.131 51 L HA -0.213 4.129 4.340 0.003 0.000 0.210 51 L C 2.534 179.400 176.870 -0.006 0.000 1.092 51 L CA 1.433 56.262 54.840 -0.018 0.000 0.759 51 L CB -0.524 41.515 42.059 -0.033 0.000 0.903 51 L HN 0.182 nan 8.230 nan 0.000 0.435 52 K N -1.009 119.400 120.400 0.016 0.000 2.057 52 K HA -0.227 4.095 4.320 0.003 0.000 0.207 52 K C 2.144 178.781 176.600 0.061 0.000 1.049 52 K CA 1.558 57.859 56.287 0.025 0.000 0.931 52 K CB -0.323 32.193 32.500 0.026 0.000 0.714 52 K HN 0.148 nan 8.250 nan 0.000 0.440 53 Y N 1.863 122.131 120.300 -0.052 0.000 2.181 53 Y HA -0.145 4.407 4.550 0.003 0.000 0.288 53 Y C 1.719 177.581 175.900 -0.064 0.000 1.146 53 Y CA 1.227 59.293 58.100 -0.056 0.000 1.164 53 Y CB -0.234 38.188 38.460 -0.063 0.000 0.982 53 Y HN -0.068 nan 8.280 nan 0.000 0.515 54 L N -0.925 120.231 121.223 -0.112 0.000 2.131 54 L HA -0.218 4.124 4.340 0.003 0.000 0.210 54 L C 2.747 179.518 176.870 -0.165 0.000 1.092 54 L CA 1.638 56.362 54.840 -0.193 0.000 0.759 54 L CB -0.814 41.177 42.059 -0.112 0.000 0.903 54 L HN 0.245 nan 8.230 nan 0.000 0.435 55 S N -0.386 115.251 115.700 -0.105 0.000 2.387 55 S HA -0.161 4.311 4.470 0.003 0.000 0.226 55 S C 1.594 176.136 174.600 -0.096 0.000 1.026 55 S CA 1.177 59.330 58.200 -0.079 0.000 0.972 55 S CB -0.132 63.041 63.200 -0.046 0.000 0.814 55 S HN 0.384 nan 8.310 nan 0.000 0.477 56 D N 1.460 121.790 120.400 -0.117 0.000 2.144 56 D HA -0.004 4.638 4.640 0.003 0.000 0.200 56 D C 1.532 177.729 176.300 -0.173 0.000 0.978 56 D CA 0.861 54.793 54.000 -0.113 0.000 0.833 56 D CB -0.273 40.479 40.800 -0.081 0.000 0.961 56 D HN 0.426 nan 8.370 nan 0.000 0.470 57 L N 0.403 121.453 121.223 -0.288 0.000 2.627 57 L HA 0.133 4.474 4.340 0.003 0.000 0.233 57 L C 0.147 176.923 176.870 -0.158 0.000 1.144 57 L CA -0.072 54.609 54.840 -0.265 0.000 0.892 57 L CB -0.022 41.793 42.059 -0.407 0.000 1.039 57 L HN -0.101 nan 8.230 nan 0.000 0.442 58 R N -1.522 118.907 120.500 -0.118 0.000 3.651 58 R HA -0.145 4.197 4.340 0.003 0.000 0.292 58 R C 0.794 177.059 176.300 -0.059 0.000 1.161 58 R CA 0.590 56.647 56.100 -0.072 0.000 0.787 58 R CB -2.720 27.551 30.300 -0.050 0.000 1.249 58 R HN 0.217 nan 8.270 nan 0.000 0.476 59 V N -0.397 119.475 119.914 -0.069 0.000 2.685 59 V HA 0.044 4.166 4.120 0.003 0.000 0.244 59 V C 1.264 177.388 176.094 0.049 0.000 1.054 59 V CA 1.421 63.711 62.300 -0.017 0.000 1.076 59 V CB 0.610 32.398 31.823 -0.058 0.000 0.725 59 V HN 0.277 nan 8.190 nan 0.000 0.467 60 V N -1.562 118.341 119.914 -0.019 0.000 3.001 60 V HA 0.629 4.751 4.120 0.003 0.000 0.314 60 V C -0.819 175.255 176.094 -0.035 0.000 1.099 60 V CA -0.765 61.509 62.300 -0.043 0.000 0.989 60 V CB 1.967 33.726 31.823 -0.108 0.000 1.040 60 V HN 0.293 nan 8.190 nan 0.000 0.434 61 Q N 2.437 122.222 119.800 -0.025 0.000 2.333 61 Q HA 0.465 4.807 4.340 0.003 0.000 0.265 61 Q C -1.275 174.787 176.000 0.105 0.000 0.989 61 Q CA -0.615 55.210 55.803 0.036 0.000 0.842 61 Q CB 1.440 30.218 28.738 0.068 0.000 1.262 61 Q HN 0.901 nan 8.270 nan 0.000 0.451 62 N N 1.836 120.571 118.700 0.058 0.000 2.430 62 N HA 0.385 5.126 4.740 0.003 0.000 0.292 62 N C -0.941 174.548 175.510 -0.035 0.000 1.051 62 N CA -0.344 52.726 53.050 0.033 0.000 0.917 62 N CB 1.713 40.191 38.487 -0.016 0.000 1.164 62 N HN 0.292 nan 8.380 nan 0.000 0.484 63 R N 1.073 121.487 120.500 -0.143 0.000 2.803 63 R HA 0.401 4.742 4.340 0.003 0.000 0.276 63 R C 0.059 176.178 176.300 -0.301 0.000 0.978 63 R CA -0.493 55.401 56.100 -0.344 0.000 0.939 63 R CB 1.462 31.273 30.300 -0.815 0.000 1.179 63 R HN 0.681 nan 8.270 nan 0.000 0.472 64 Q N -0.091 119.551 119.800 -0.263 0.000 2.113 64 Q HA 0.274 4.616 4.340 0.003 0.000 0.225 64 Q C 1.513 177.402 176.000 -0.184 0.000 0.786 64 Q CA 0.004 55.691 55.803 -0.193 0.000 0.989 64 Q CB 0.715 29.383 28.738 -0.116 0.000 1.174 64 Q HN 0.576 nan 8.270 nan 0.000 0.470 65 K N 0.935 121.200 120.400 -0.226 0.000 2.002 65 K HA -0.186 4.136 4.320 0.003 0.000 0.209 65 K C 0.557 177.087 176.600 -0.116 0.000 1.048 65 K CA 1.954 58.145 56.287 -0.159 0.000 0.930 65 K CB 0.161 32.557 32.500 -0.174 0.000 0.714 65 K HN 0.085 nan 8.250 nan 0.000 0.438 66 D N -1.281 119.028 120.400 -0.151 0.000 2.338 66 D HA 0.054 4.696 4.640 0.003 0.000 0.224 66 D C 0.097 176.450 176.300 0.089 0.000 0.967 66 D CA 0.720 54.709 54.000 -0.018 0.000 0.896 66 D CB 0.460 41.283 40.800 0.039 0.000 1.028 66 D HN 0.306 nan 8.370 nan 0.000 0.493 67 Y N -1.483 118.775 120.300 -0.070 0.000 2.713 67 Y HA 0.434 4.986 4.550 0.003 0.000 0.335 67 Y C -1.038 174.816 175.900 -0.077 0.000 1.222 67 Y CA -1.261 56.803 58.100 -0.061 0.000 1.061 67 Y CB 0.659 39.090 38.460 -0.048 0.000 1.314 67 Y HN -0.401 nan 8.280 nan 0.000 0.453 68 E N 1.159 121.398 120.200 0.066 0.000 2.070 68 E HA 0.493 4.845 4.350 0.003 0.000 0.282 68 E C -0.450 176.177 176.600 0.045 0.000 1.104 68 E CA -0.114 56.278 56.400 -0.013 0.000 0.876 68 E CB 0.697 30.407 29.700 0.017 0.000 1.055 68 E HN 0.860 nan 8.360 nan 0.000 0.401 69 G N 1.373 110.116 108.800 -0.095 0.000 2.642 69 G HA2 0.552 4.514 3.960 0.003 0.000 0.293 69 G HA3 0.552 4.514 3.960 0.003 0.000 0.293 69 G C -0.967 174.000 174.900 0.111 0.000 1.341 69 G CA -0.375 44.746 45.100 0.034 0.000 0.916 69 G HN 0.334 nan 8.290 nan 0.000 0.474 70 S N -1.130 114.643 115.700 0.122 0.000 2.564 70 S HA 0.858 5.330 4.470 0.003 0.000 0.274 70 S C -0.612 173.889 174.600 -0.165 0.000 1.124 70 S CA -0.591 57.636 58.200 0.046 0.000 0.869 70 S CB 2.221 65.378 63.200 -0.073 0.000 1.105 70 S HN 0.839 nan 8.310 nan 0.000 0.472 71 T N 0.684 115.057 114.554 -0.302 0.000 2.812 71 T HA 0.698 5.049 4.350 0.003 0.000 0.294 71 T C -1.487 173.031 174.700 -0.302 0.000 1.159 71 T CA -0.565 61.273 62.100 -0.437 0.000 1.008 71 T CB 0.292 68.752 68.868 -0.681 0.000 1.289 71 T HN 0.276 nan 8.240 nan 0.000 0.514 72 F N 2.587 122.489 119.950 -0.079 0.000 2.471 72 F HA 0.359 4.887 4.527 0.003 0.000 0.353 72 F C 1.736 177.501 175.800 -0.058 0.000 1.113 72 F CA -0.276 57.717 58.000 -0.013 0.000 1.262 72 F CB 0.710 39.771 39.000 0.101 0.000 1.146 72 F HN 0.581 nan 8.300 nan 0.000 0.578 73 T N -0.030 114.601 114.554 0.129 0.000 2.788 73 T HA 0.130 4.482 4.350 0.003 0.000 0.280 73 T C 1.049 175.735 174.700 -0.022 0.000 0.984 73 T CA -0.463 61.603 62.100 -0.058 0.000 0.972 73 T CB 0.404 69.251 68.868 -0.035 0.000 1.039 73 T HN 0.497 nan 8.240 nan 0.000 0.530 74 F N 0.695 120.442 119.950 -0.338 0.000 2.063 74 F HA -0.120 4.409 4.527 0.003 0.000 0.298 74 F C 2.054 177.889 175.800 0.058 0.000 1.109 74 F CA 1.434 59.428 58.000 -0.010 0.000 1.212 74 F CB -0.674 38.337 39.000 0.018 0.000 0.973 74 F HN 0.565 nan 8.300 nan 0.000 0.480 75 I N 0.153 120.566 120.570 -0.261 0.000 2.208 75 I HA -0.281 3.891 4.170 0.003 0.000 0.245 75 I C 2.716 178.658 176.117 -0.292 0.000 1.097 75 I CA 1.563 62.651 61.300 -0.353 0.000 1.363 75 I CB -1.254 36.670 38.000 -0.127 0.000 1.051 75 I HN 0.364 nan 8.210 nan 0.000 0.413 76 G N 0.644 109.381 108.800 -0.104 0.000 2.394 76 G HA2 -0.229 3.732 3.960 0.003 0.000 0.215 76 G HA3 -0.229 3.732 3.960 0.003 0.000 0.215 76 G C 1.617 176.441 174.900 -0.127 0.000 1.165 76 G CA 0.463 45.589 45.100 0.044 0.000 0.784 76 G HN 0.273 nan 8.290 nan 0.000 0.535 77 L N 1.129 122.208 121.223 -0.240 0.000 2.093 77 L HA 0.060 4.402 4.340 0.003 0.000 0.208 77 L C 2.819 179.524 176.870 -0.275 0.000 1.085 77 L CA 2.223 56.758 54.840 -0.508 0.000 0.755 77 L CB -0.567 41.449 42.059 -0.071 0.000 0.904 77 L HN 0.149 nan 8.230 nan 0.000 0.435 78 S N -0.317 115.148 115.700 -0.391 0.000 2.356 78 S HA -0.169 4.302 4.470 0.003 0.000 0.223 78 S C 1.831 176.122 174.600 -0.515 0.000 1.032 78 S CA 1.582 59.382 58.200 -0.668 0.000 1.005 78 S CB -0.618 61.733 63.200 -1.415 0.000 0.867 78 S HN 0.467 nan 8.310 nan 0.000 0.449 79 L N 0.609 121.625 121.223 -0.345 0.000 2.046 79 L HA -0.097 4.245 4.340 0.003 0.000 0.208 79 L C 2.093 179.034 176.870 0.119 0.000 1.077 79 L CA 1.750 56.550 54.840 -0.067 0.000 0.747 79 L CB -0.730 41.340 42.059 0.018 0.000 0.896 79 L HN 0.386 nan 8.230 nan 0.000 0.432 80 Y N -0.633 119.647 120.300 -0.034 0.000 2.242 80 Y HA -0.178 4.374 4.550 0.003 0.000 0.291 80 Y C 2.538 178.350 175.900 -0.147 0.000 1.137 80 Y CA 1.722 59.805 58.100 -0.029 0.000 1.181 80 Y CB -0.365 37.998 38.460 -0.163 0.000 0.989 80 Y HN 0.224 nan 8.280 nan 0.000 0.527 81 S N 0.429 115.971 115.700 -0.263 0.000 2.382 81 S HA -0.163 4.309 4.470 0.003 0.000 0.228 81 S C 1.866 176.378 174.600 -0.146 0.000 1.027 81 S CA 1.293 59.351 58.200 -0.236 0.000 0.991 81 S CB -0.657 62.569 63.200 0.043 0.000 0.823 81 S HN 0.474 nan 8.310 nan 0.000 0.469 82 L N 1.637 122.875 121.223 0.025 0.000 2.017 82 L HA -0.092 4.250 4.340 0.003 0.000 0.208 82 L C 2.120 178.973 176.870 -0.027 0.000 1.073 82 L CA 2.068 56.957 54.840 0.082 0.000 0.745 82 L CB -0.961 41.210 42.059 0.186 0.000 0.894 82 L HN 0.327 nan 8.230 nan 0.000 0.432 83 H N -0.126 118.821 119.070 -0.205 0.000 2.319 83 H HA -0.156 4.402 4.556 0.003 0.000 0.297 83 H C 2.352 177.370 175.328 -0.517 0.000 1.097 83 H CA 2.274 58.041 56.048 -0.468 0.000 1.285 83 H CB 0.010 29.030 29.762 -1.236 0.000 1.368 83 H HN 0.298 nan 8.280 nan 0.000 0.495 84 R N -0.266 119.838 120.500 -0.660 0.000 2.091 84 R HA -0.113 4.229 4.340 0.003 0.000 0.238 84 R C 2.601 178.643 176.300 -0.431 0.000 1.136 84 R CA 1.556 57.286 56.100 -0.616 0.000 0.959 84 R CB -0.401 29.515 30.300 -0.639 0.000 0.856 84 R HN 0.347 nan 8.270 nan 0.000 0.437 85 L N 0.256 121.284 121.223 -0.325 0.000 2.046 85 L HA -0.175 4.167 4.340 0.003 0.000 0.208 85 L C 2.409 179.158 176.870 -0.201 0.000 1.077 85 L CA 1.010 55.719 54.840 -0.219 0.000 0.747 85 L CB -0.400 41.573 42.059 -0.144 0.000 0.896 85 L HN 0.030 nan 8.230 nan 0.000 0.432 86 V N -0.663 119.113 119.914 -0.231 0.000 2.358 86 V HA -0.194 3.928 4.120 0.003 0.000 0.246 86 V C 2.620 178.571 176.094 -0.239 0.000 1.047 86 V CA 1.425 63.603 62.300 -0.204 0.000 1.035 86 V CB -0.594 31.124 31.823 -0.174 0.000 0.658 86 V HN 0.389 nan 8.190 nan 0.000 0.452 87 R N 0.776 121.051 120.500 -0.375 0.000 2.148 87 R HA -0.041 4.300 4.340 0.003 0.000 0.223 87 R C 2.440 178.595 176.300 -0.242 0.000 1.088 87 R CA 1.473 57.357 56.100 -0.359 0.000 0.985 87 R CB -0.723 29.261 30.300 -0.527 0.000 0.880 87 R HN 0.698 nan 8.270 nan 0.000 0.451 88 S N -0.920 114.643 115.700 -0.229 0.000 2.603 88 S HA 0.068 4.539 4.470 0.003 0.000 0.220 88 S C 1.319 175.850 174.600 -0.115 0.000 0.967 88 S CA 0.609 58.713 58.200 -0.160 0.000 0.920 88 S CB 0.242 63.345 63.200 -0.161 0.000 0.773 88 S HN 0.447 nan 8.310 nan 0.000 0.529 89 G N 1.651 110.377 108.800 -0.123 0.000 2.148 89 G HA2 -0.259 3.703 3.960 0.003 0.000 0.254 89 G HA3 -0.259 3.703 3.960 0.003 0.000 0.254 89 G C 0.833 175.679 174.900 -0.091 0.000 0.981 89 G CA 0.546 45.583 45.100 -0.105 0.000 0.670 89 G HN 0.508 nan 8.290 nan 0.000 0.528 90 K N -0.898 119.474 120.400 -0.046 0.000 2.323 90 K HA 0.339 4.661 4.320 0.003 0.000 0.197 90 K C 0.766 177.389 176.600 0.039 0.000 1.043 90 K CA 0.624 56.952 56.287 0.068 0.000 0.997 90 K CB 0.962 33.547 32.500 0.141 0.000 0.807 90 K HN 0.380 nan 8.250 nan 0.000 0.497 91 V N 1.670 121.561 119.914 -0.039 0.000 2.709 91 V HA 0.154 4.276 4.120 0.003 0.000 0.308 91 V C 0.134 176.183 176.094 -0.076 0.000 1.062 91 V CA -0.592 61.677 62.300 -0.052 0.000 0.901 91 V CB 2.434 34.222 31.823 -0.058 0.000 1.003 91 V HN 0.042 nan 8.190 nan 0.000 0.425 92 D N 2.253 122.623 120.400 -0.050 0.000 2.463 92 D HA 0.359 5.001 4.640 0.003 0.000 0.237 92 D C 0.426 176.701 176.300 -0.042 0.000 1.013 92 D CA 0.916 54.897 54.000 -0.033 0.000 0.910 92 D CB 1.527 42.345 40.800 0.030 0.000 1.080 92 D HN 0.634 nan 8.370 nan 0.000 0.498 93 A N 0.923 123.738 122.820 -0.008 0.000 2.437 93 A HA 0.491 4.812 4.320 0.003 0.000 0.293 93 A C -0.979 176.602 177.584 -0.005 0.000 1.038 93 A CA -0.572 51.448 52.037 -0.027 0.000 0.708 93 A CB 1.434 20.451 19.000 0.028 0.000 1.251 93 A HN 0.087 nan 8.150 nan 0.000 0.409 94 I N 2.250 122.789 120.570 -0.052 0.000 2.720 94 I HA 0.593 4.764 4.170 0.003 0.000 0.287 94 I C 0.907 177.068 176.117 0.073 0.000 1.090 94 I CA 0.868 62.172 61.300 0.007 0.000 1.384 94 I CB 1.295 39.256 38.000 -0.065 0.000 1.420 94 I HN 0.743 nan 8.210 nan 0.000 0.575 95 G N 5.256 114.152 108.800 0.159 0.000 3.122 95 G HA2 0.403 4.365 3.960 0.003 0.000 0.180 95 G HA3 0.403 4.365 3.960 0.003 0.000 0.180 95 G C -0.936 174.144 174.900 0.299 0.000 1.279 95 G CA -0.779 44.432 45.100 0.185 0.000 0.987 95 G HN 0.551 nan 8.290 nan 0.000 0.589 96 K N -0.164 120.374 120.400 0.230 0.000 2.237 96 K HA 0.284 4.605 4.320 0.003 0.000 0.270 96 K C -0.380 176.302 176.600 0.136 0.000 1.015 96 K CA -0.473 55.932 56.287 0.197 0.000 0.949 96 K CB 1.683 34.240 32.500 0.095 0.000 0.976 96 K HN 0.255 nan 8.250 nan 0.000 0.472 97 L N 3.040 124.214 121.223 -0.081 0.000 2.499 97 L HA -0.039 4.303 4.340 0.003 0.000 0.273 97 L C 1.054 177.756 176.870 -0.280 0.000 1.195 97 L CA 0.800 55.277 54.840 -0.605 0.000 0.882 97 L CB 0.459 42.160 42.059 -0.596 0.000 1.133 97 L HN 0.781 nan 8.230 nan 0.000 0.483 98 M N 3.272 122.708 119.600 -0.272 0.000 2.429 98 M HA 0.349 4.831 4.480 0.003 0.000 0.265 98 M C 0.605 176.837 176.300 -0.112 0.000 1.120 98 M CA 0.936 56.163 55.300 -0.121 0.000 1.173 98 M CB 0.304 32.868 32.600 -0.060 0.000 1.343 98 M HN 0.759 nan 8.290 nan 0.000 0.464 99 G N 0.107 108.819 108.800 -0.146 0.000 2.489 99 G HA2 0.389 4.351 3.960 0.003 0.000 0.291 99 G HA3 0.389 4.351 3.960 0.003 0.000 0.291 99 G C -2.111 172.730 174.900 -0.097 0.000 1.487 99 G CA -0.634 44.407 45.100 -0.099 0.000 0.795 99 G HN 0.233 nan 8.290 nan 0.000 0.513 100 E N -0.610 119.552 120.200 -0.063 0.000 2.321 100 E HA 0.658 5.010 4.350 0.003 0.000 0.278 100 E C 0.024 176.596 176.600 -0.048 0.000 0.902 100 E CA -0.514 55.867 56.400 -0.031 0.000 0.758 100 E CB 1.932 31.633 29.700 0.000 0.000 1.213 100 E HN 0.933 nan 8.360 nan 0.000 0.426 101 G N 0.996 109.760 108.800 -0.060 0.000 3.262 101 G HA2 0.487 4.448 3.960 0.003 0.000 0.229 101 G HA3 0.487 4.448 3.960 0.003 0.000 0.229 101 G C 0.349 175.194 174.900 -0.091 0.000 1.280 101 G CA 0.202 45.252 45.100 -0.083 0.000 0.951 101 G HN 0.515 nan 8.290 nan 0.000 0.589 102 K N -0.540 119.806 120.400 -0.091 0.000 2.365 102 K HA 0.114 4.436 4.320 0.003 0.000 0.199 102 K C 1.637 178.187 176.600 -0.084 0.000 1.045 102 K CA 1.937 58.174 56.287 -0.084 0.000 0.962 102 K CB -0.310 32.152 32.500 -0.064 0.000 0.759 102 K HN 0.462 nan 8.250 nan 0.000 0.469 103 E N -0.357 119.797 120.200 -0.077 0.000 2.413 103 E HA 0.091 4.443 4.350 0.003 0.000 0.203 103 E C 0.237 176.799 176.600 -0.062 0.000 0.957 103 E CA 0.832 57.201 56.400 -0.051 0.000 0.950 103 E CB 0.818 30.503 29.700 -0.026 0.000 0.957 103 E HN 0.556 nan 8.360 nan 0.000 0.497 104 S N -0.503 115.151 115.700 -0.076 0.000 2.578 104 S HA 0.715 5.187 4.470 0.003 0.000 0.272 104 S C -1.441 173.210 174.600 0.086 0.000 1.145 104 S CA -0.627 57.567 58.200 -0.010 0.000 0.835 104 S CB 1.791 64.913 63.200 -0.130 0.000 1.104 104 S HN 0.108 nan 8.310 nan 0.000 0.458 105 A N 1.210 124.228 122.820 0.330 0.000 2.343 105 A HA 0.789 5.110 4.320 0.003 0.000 0.316 105 A C -0.875 176.922 177.584 0.355 0.000 1.104 105 A CA -0.784 51.463 52.037 0.351 0.000 0.768 105 A CB 1.377 20.778 19.000 0.669 0.000 1.213 105 A HN 1.228 nan 8.150 nan 0.000 0.456 106 V N 3.012 122.988 119.914 0.103 0.000 2.384 106 V HA 0.476 4.597 4.120 0.003 0.000 0.287 106 V C -0.821 175.260 176.094 -0.021 0.000 1.020 106 V CA -0.130 62.220 62.300 0.083 0.000 0.850 106 V CB 0.551 32.379 31.823 0.008 0.000 0.987 106 V HN 0.739 nan 8.190 nan 0.000 0.436 107 F N 2.286 122.283 119.950 0.078 0.000 2.492 107 F HA 0.482 5.011 4.527 0.003 0.000 0.327 107 F C 0.752 176.583 175.800 0.052 0.000 1.079 107 F CA -0.709 57.350 58.000 0.098 0.000 0.967 107 F CB 1.476 40.584 39.000 0.180 0.000 1.169 107 F HN 0.421 nan 8.300 nan 0.000 0.472 108 N N 1.012 119.855 118.700 0.237 0.000 2.508 108 N HA 0.481 5.223 4.740 0.003 0.000 0.264 108 N C -1.072 174.559 175.510 0.202 0.000 1.216 108 N CA 0.043 53.199 53.050 0.176 0.000 0.943 108 N CB 0.679 39.246 38.487 0.133 0.000 1.113 108 N HN 0.700 nan 8.380 nan 0.000 0.447 109 C N -0.420 118.973 119.300 0.155 0.000 3.321 109 C HA 0.594 5.056 4.460 0.003 0.000 0.329 109 C C -1.659 173.432 174.990 0.168 0.000 1.394 109 C CA -1.302 57.802 59.018 0.143 0.000 1.291 109 C CB 0.047 27.842 27.740 0.091 0.000 1.606 109 C HN 0.731 nan 8.230 nan 0.000 0.463 110 Y N 1.248 121.570 120.300 0.036 0.000 2.376 110 Y HA 0.690 5.242 4.550 0.003 0.000 0.340 110 Y C -0.053 175.857 175.900 0.017 0.000 0.965 110 Y CA 0.003 58.120 58.100 0.027 0.000 1.078 110 Y CB 1.870 40.337 38.460 0.012 0.000 1.193 110 Y HN 1.089 nan 8.280 nan 0.000 0.452 111 S N 4.423 119.663 115.700 -0.766 0.000 2.519 111 S HA 0.303 4.775 4.470 0.003 0.000 0.309 111 S C 0.468 174.557 174.600 -0.852 0.000 1.100 111 S CA -0.556 57.325 58.200 -0.532 0.000 1.059 111 S CB 1.051 64.117 63.200 -0.224 0.000 1.008 111 S HN 0.936 nan 8.310 nan 0.000 0.478 112 E N 3.133 123.079 120.200 -0.423 0.000 2.097 112 E HA -0.215 4.137 4.350 0.003 0.000 0.196 112 E C 1.599 178.009 176.600 -0.317 0.000 1.000 112 E CA 1.288 57.553 56.400 -0.225 0.000 0.804 112 E CB 0.019 29.671 29.700 -0.080 0.000 0.740 112 E HN 0.676 nan 8.360 nan 0.000 0.454 113 K N -0.255 119.869 120.400 -0.460 0.000 2.076 113 K HA -0.068 4.254 4.320 0.003 0.000 0.204 113 K C 1.080 177.237 176.600 -0.739 0.000 1.051 113 K CA 0.978 56.860 56.287 -0.674 0.000 0.949 113 K CB 0.166 32.043 32.500 -1.039 0.000 0.726 113 K HN 0.028 nan 8.250 nan 0.000 0.443 114 F N -0.102 119.587 119.950 -0.434 0.000 2.682 114 F HA 0.329 4.858 4.527 0.003 0.000 0.308 114 F C 1.075 176.637 175.800 -0.397 0.000 1.093 114 F CA 0.222 57.873 58.000 -0.581 0.000 1.244 114 F CB 0.846 39.219 39.000 -1.045 0.000 1.052 114 F HN 0.257 nan 8.300 nan 0.000 0.573 115 G N 0.924 109.547 108.800 -0.296 0.000 2.512 115 G HA2 -0.292 3.670 3.960 0.003 0.000 0.240 115 G HA3 -0.292 3.670 3.960 0.003 0.000 0.240 115 G C -0.519 174.244 174.900 -0.229 0.000 1.246 115 G CA -0.384 44.573 45.100 -0.238 0.000 0.919 115 G HN 0.262 nan 8.290 nan 0.000 0.577 116 E N -0.045 120.217 120.200 0.103 0.000 2.152 116 E HA 0.577 4.929 4.350 0.003 0.000 0.285 116 E C 0.231 176.904 176.600 0.122 0.000 1.043 116 E CA -0.237 56.282 56.400 0.199 0.000 0.839 116 E CB 0.188 30.042 29.700 0.257 0.000 1.069 116 E HN 0.764 nan 8.360 nan 0.000 0.399 117 C N 3.169 122.536 119.300 0.110 0.000 2.710 117 C HA 0.766 5.228 4.460 0.003 0.000 0.367 117 C C -0.324 174.720 174.990 0.090 0.000 1.315 117 C CA -0.818 58.271 59.018 0.119 0.000 1.764 117 C CB 1.247 29.065 27.740 0.131 0.000 2.182 117 C HN 0.699 nan 8.230 nan 0.000 0.491 118 V N 0.090 120.044 119.914 0.066 0.000 2.715 118 V HA 0.864 4.986 4.120 0.003 0.000 0.310 118 V C -0.786 175.315 176.094 0.012 0.000 1.054 118 V CA -0.413 61.916 62.300 0.048 0.000 0.928 118 V CB 1.541 33.384 31.823 0.032 0.000 1.007 118 V HN 0.737 nan 8.190 nan 0.000 0.437 119 V N 4.606 124.508 119.914 -0.020 0.000 2.448 119 V HA 0.633 4.754 4.120 0.003 0.000 0.295 119 V C -0.271 175.665 176.094 -0.264 0.000 1.025 119 V CA -0.566 61.622 62.300 -0.186 0.000 0.859 119 V CB 1.478 33.115 31.823 -0.311 0.000 0.988 119 V HN 1.175 nan 8.190 nan 0.000 0.431 120 K N 6.256 126.507 120.400 -0.248 0.000 2.358 120 K HA 0.519 4.841 4.320 0.003 0.000 0.260 120 K C -1.750 174.763 176.600 -0.144 0.000 0.956 120 K CA -0.519 55.682 56.287 -0.143 0.000 0.834 120 K CB 1.060 33.530 32.500 -0.051 0.000 1.102 120 K HN 0.550 nan 8.250 nan 0.000 0.431 121 F N 3.358 123.447 119.950 0.231 0.000 2.404 121 F HA 0.276 4.805 4.527 0.003 0.000 0.354 121 F C 0.168 176.181 175.800 0.354 0.000 1.122 121 F CA -0.567 57.627 58.000 0.322 0.000 1.080 121 F CB 0.885 40.064 39.000 0.299 0.000 1.131 121 F HN 0.532 nan 8.300 nan 0.000 0.471 122 H N 2.165 121.543 119.070 0.514 0.000 2.502 122 H HA 0.434 4.992 4.556 0.003 0.000 0.327 122 H C -0.160 175.403 175.328 0.392 0.000 1.099 122 H CA -0.457 55.797 56.048 0.344 0.000 1.323 122 H CB 1.020 30.899 29.762 0.195 0.000 1.450 122 H HN 0.521 nan 8.280 nan 0.000 0.502 123 K N 1.288 121.829 120.400 0.236 0.000 2.416 123 K HA 0.480 4.802 4.320 0.003 0.000 0.244 123 K C -0.113 176.525 176.600 0.063 0.000 1.044 123 K CA -0.743 55.613 56.287 0.116 0.000 0.972 123 K CB 1.512 33.914 32.500 -0.163 0.000 1.286 123 K HN 0.497 nan 8.250 nan 0.000 0.500 132 V N 1.903 121.837 119.914 0.032 0.000 2.380 132 V HA 0.780 4.902 4.120 0.003 0.000 0.286 132 V C 0.393 176.506 176.094 0.032 0.000 1.015 132 V CA -0.856 61.462 62.300 0.031 0.000 0.834 132 V CB 1.232 33.075 31.823 0.033 0.000 1.009 132 V HN 1.004 nan 8.190 nan 0.000 0.428 133 K N 3.954 124.371 120.400 0.028 0.000 2.312 133 K HA 0.633 4.955 4.320 0.003 0.000 0.287 133 K C 0.085 176.700 176.600 0.026 0.000 1.062 133 K CA -0.355 55.949 56.287 0.027 0.000 0.934 133 K CB 0.429 32.943 32.500 0.023 0.000 1.027 133 K HN 0.913 nan 8.250 nan 0.000 0.478 143 F N 1.429 121.445 119.950 0.111 0.000 2.043 143 F HA -0.281 4.248 4.527 0.003 0.000 0.297 143 F C 1.931 177.784 175.800 0.089 0.000 1.118 143 F CA 2.525 60.581 58.000 0.093 0.000 1.202 143 F CB -0.166 38.888 39.000 0.089 0.000 0.965 143 F HN 0.103 nan 8.300 nan 0.000 0.482 144 S N 0.090 115.778 115.700 -0.020 0.000 2.355 144 S HA -0.159 4.313 4.470 0.003 0.000 0.222 144 S C 2.229 176.671 174.600 -0.263 0.000 1.031 144 S CA 1.590 59.702 58.200 -0.146 0.000 0.993 144 S CB -0.729 62.565 63.200 0.158 0.000 0.859 144 S HN 0.461 nan 8.310 nan 0.000 0.453 145 V N 0.636 120.368 119.914 -0.303 0.000 2.427 145 V HA -0.063 4.059 4.120 0.003 0.000 0.248 145 V C 1.986 177.947 176.094 -0.222 0.000 1.051 145 V CA 1.396 63.431 62.300 -0.441 0.000 1.048 145 V CB -1.101 30.311 31.823 -0.686 0.000 0.666 145 V HN 0.380 nan 8.190 nan 0.000 0.456 146 L N 0.681 121.783 121.223 -0.200 0.000 2.056 146 L HA -0.027 4.315 4.340 0.003 0.000 0.207 146 L C 3.050 179.845 176.870 -0.125 0.000 1.078 146 L CA 1.623 56.385 54.840 -0.129 0.000 0.749 146 L CB -0.892 41.115 42.059 -0.086 0.000 0.901 146 L HN 0.413 nan 8.230 nan 0.000 0.433 147 A N 0.394 123.075 122.820 -0.232 0.000 1.902 147 A HA -0.179 4.143 4.320 0.003 0.000 0.217 147 A C 2.198 179.780 177.584 -0.003 0.000 1.181 147 A CA 1.510 53.455 52.037 -0.155 0.000 0.623 147 A CB -0.653 18.116 19.000 -0.384 0.000 0.818 147 A HN 0.351 nan 8.150 nan 0.000 0.443 148 I N -1.130 119.458 120.570 0.030 0.000 2.226 148 I HA -0.253 3.919 4.170 0.003 0.000 0.245 148 I C 2.691 178.902 176.117 0.156 0.000 1.100 148 I CA 1.675 63.104 61.300 0.216 0.000 1.374 148 I CB -0.321 37.863 38.000 0.307 0.000 1.057 148 I HN 0.354 nan 8.210 nan 0.000 0.413 149 R N 0.794 121.333 120.500 0.066 0.000 2.083 149 R HA -0.174 4.168 4.340 0.003 0.000 0.237 149 R C 2.467 178.696 176.300 -0.117 0.000 1.137 149 R CA 2.034 58.127 56.100 -0.012 0.000 0.951 149 R CB -0.124 30.174 30.300 -0.004 0.000 0.851 149 R HN 0.234 nan 8.270 nan 0.000 0.434 150 S N 0.434 116.067 115.700 -0.111 0.000 2.359 150 S HA -0.191 4.281 4.470 0.003 0.000 0.224 150 S C 2.019 176.364 174.600 -0.426 0.000 1.035 150 S CA 1.250 59.348 58.200 -0.171 0.000 1.018 150 S CB -0.378 62.797 63.200 -0.041 0.000 0.876 150 S HN 0.582 nan 8.310 nan 0.000 0.448 151 A N 2.045 124.521 122.820 -0.572 0.000 1.892 151 A HA -0.189 4.132 4.320 0.003 0.000 0.218 151 A C 2.139 179.369 177.584 -0.591 0.000 1.188 151 A CA 1.741 53.370 52.037 -0.680 0.000 0.631 151 A CB -0.633 18.326 19.000 -0.067 0.000 0.822 151 A HN 0.410 nan 8.150 nan 0.000 0.447 152 R N -0.395 119.644 120.500 -0.767 0.000 2.075 152 R HA -0.182 4.160 4.340 0.003 0.000 0.232 152 R C 2.067 178.032 176.300 -0.559 0.000 1.126 152 R CA 1.841 57.205 56.100 -1.227 0.000 0.963 152 R CB -0.476 29.116 30.300 -1.181 0.000 0.858 152 R HN 0.593 nan 8.270 nan 0.000 0.435 153 N N 0.886 119.372 118.700 -0.357 0.000 2.120 153 N HA -0.225 4.517 4.740 0.003 0.000 0.188 153 N C 1.661 177.077 175.510 -0.157 0.000 1.024 153 N CA 1.897 54.820 53.050 -0.211 0.000 0.852 153 N CB -0.082 38.321 38.487 -0.140 0.000 1.003 153 N HN 0.377 nan 8.380 nan 0.000 0.424 154 E N -1.214 118.906 120.200 -0.134 0.000 2.077 154 E HA -0.204 4.148 4.350 0.003 0.000 0.193 154 E C 1.764 178.336 176.600 -0.048 0.000 0.989 154 E CA 0.906 57.295 56.400 -0.018 0.000 0.800 154 E CB -0.330 29.427 29.700 0.096 0.000 0.746 154 E HN 0.433 nan 8.360 nan 0.000 0.452 155 F N 1.487 121.298 119.950 -0.232 0.000 2.102 155 F HA -0.109 4.419 4.527 0.003 0.000 0.298 155 F C 2.206 177.873 175.800 -0.222 0.000 1.105 155 F CA 1.658 59.542 58.000 -0.193 0.000 1.239 155 F CB -0.094 38.781 39.000 -0.208 0.000 0.991 155 F HN -0.103 nan 8.300 nan 0.000 0.474 156 R N -0.033 120.307 120.500 -0.268 0.000 2.092 156 R HA -0.071 4.271 4.340 0.003 0.000 0.231 156 R C 2.473 178.553 176.300 -0.366 0.000 1.119 156 R CA 1.125 57.027 56.100 -0.331 0.000 0.970 156 R CB -0.793 29.382 30.300 -0.209 0.000 0.864 156 R HN 0.390 nan 8.270 nan 0.000 0.440 157 A N 1.196 123.811 122.820 -0.342 0.000 1.902 157 A HA -0.122 4.200 4.320 0.003 0.000 0.217 157 A C 2.155 179.349 177.584 -0.649 0.000 1.181 157 A CA 1.110 52.878 52.037 -0.449 0.000 0.623 157 A CB -0.518 18.252 19.000 -0.384 0.000 0.818 157 A HN 0.169 nan 8.150 nan 0.000 0.443 158 L N -0.727 120.118 121.223 -0.629 0.000 2.083 158 L HA -0.264 4.078 4.340 0.003 0.000 0.209 158 L C 2.912 179.484 176.870 -0.497 0.000 1.083 158 L CA 1.576 56.057 54.840 -0.597 0.000 0.752 158 L CB -0.563 41.253 42.059 -0.405 0.000 0.899 158 L HN 0.492 nan 8.230 nan 0.000 0.433 159 Q N -0.012 119.461 119.800 -0.545 0.000 2.084 159 Q HA -0.229 4.113 4.340 0.003 0.000 0.202 159 Q C 2.160 177.961 176.000 -0.331 0.000 0.978 159 Q CA 1.441 56.968 55.803 -0.461 0.000 0.844 159 Q CB -0.072 28.342 28.738 -0.539 0.000 0.898 159 Q HN 0.468 nan 8.270 nan 0.000 0.426 160 K N 0.346 120.544 120.400 -0.337 0.000 2.288 160 K HA -0.031 4.291 4.320 0.003 0.000 0.201 160 K C 1.586 178.041 176.600 -0.241 0.000 1.048 160 K CA 0.651 56.783 56.287 -0.259 0.000 0.956 160 K CB 0.156 32.505 32.500 -0.252 0.000 0.746 160 K HN 0.177 nan 8.250 nan 0.000 0.461 161 L N 1.237 122.265 121.223 -0.325 0.000 2.611 161 L HA 0.043 4.384 4.340 0.003 0.000 0.229 161 L C 0.255 177.032 176.870 -0.155 0.000 1.137 161 L CA -0.204 54.472 54.840 -0.272 0.000 0.901 161 L CB -0.068 41.682 42.059 -0.514 0.000 1.098 161 L HN 0.121 nan 8.230 nan 0.000 0.456 162 Q N 0.693 120.401 119.800 -0.154 0.000 2.361 162 Q HA 0.158 4.499 4.340 0.003 0.000 0.276 162 Q C 1.246 177.225 176.000 -0.034 0.000 1.022 162 Q CA 1.110 56.857 55.803 -0.093 0.000 0.898 162 Q CB 0.934 29.611 28.738 -0.101 0.000 1.246 162 Q HN 0.415 nan 8.270 nan 0.000 0.410 163 G N 1.184 109.984 108.800 0.000 0.000 2.234 163 G HA2 -0.238 3.724 3.960 0.003 0.000 0.235 163 G HA3 -0.238 3.724 3.960 0.003 0.000 0.235 163 G C 0.190 175.114 174.900 0.039 0.000 0.997 163 G CA 0.157 45.270 45.100 0.021 0.000 0.623 163 G HN 0.420 nan 8.290 nan 0.000 0.514 164 L N 0.246 121.506 121.223 0.062 0.000 2.657 164 L HA 0.753 5.095 4.340 0.003 0.000 0.240 164 L C 1.445 178.385 176.870 0.117 0.000 1.151 164 L CA -0.473 54.429 54.840 0.103 0.000 0.831 164 L CB 0.813 43.002 42.059 0.217 0.000 1.539 164 L HN 0.223 nan 8.230 nan 0.000 0.511 165 A N 1.178 124.066 122.820 0.114 0.000 3.056 165 A HA 0.508 4.830 4.320 0.003 0.000 0.274 165 A C -0.399 177.373 177.584 0.312 0.000 1.661 165 A CA -0.297 51.757 52.037 0.028 0.000 1.363 165 A CB -1.046 17.800 19.000 -0.258 0.000 1.139 165 A HN 0.423 nan 8.150 nan 0.000 0.598 166 V N -2.127 118.015 119.914 0.380 0.000 3.130 166 V HA 0.762 4.884 4.120 0.003 0.000 0.310 166 V C -3.188 173.080 176.094 0.290 0.000 1.158 166 V CA -2.801 59.734 62.300 0.391 0.000 1.029 166 V CB 1.590 33.535 31.823 0.205 0.000 1.057 166 V HN 0.280 nan 8.190 nan 0.000 0.436 167 P HA 0.258 nan 4.420 nan 0.000 0.269 167 P C -0.619 176.624 177.300 -0.094 0.000 1.209 167 P CA -0.111 62.998 63.100 0.016 0.000 0.776 167 P CB 0.276 31.951 31.700 -0.041 0.000 0.876 168 K N 0.855 121.160 120.400 -0.158 0.000 2.436 168 K HA 0.234 4.555 4.320 0.003 0.000 0.275 168 K C -0.199 176.016 176.600 -0.642 0.000 0.999 168 K CA -0.126 55.977 56.287 -0.307 0.000 0.980 168 K CB 0.407 32.778 32.500 -0.215 0.000 0.919 168 K HN 0.179 nan 8.250 nan 0.000 0.484 169 V N 4.418 123.996 119.914 -0.560 0.000 2.513 169 V HA 0.213 4.335 4.120 0.003 0.000 0.299 169 V C -0.747 175.070 176.094 -0.461 0.000 1.035 169 V CA -0.205 61.786 62.300 -0.516 0.000 0.889 169 V CB 0.974 32.619 31.823 -0.298 0.000 0.988 169 V HN 0.728 nan 8.190 nan 0.000 0.440 170 Y N 4.575 124.775 120.300 -0.166 0.000 2.607 170 Y HA 0.772 5.324 4.550 0.003 0.000 0.276 170 Y C 0.766 176.590 175.900 -0.128 0.000 1.117 170 Y CA 0.210 58.042 58.100 -0.446 0.000 1.273 170 Y CB 0.242 37.975 38.460 -1.212 0.000 1.282 170 Y HN 0.744 nan 8.280 nan 0.000 0.514 171 A N -1.282 121.637 122.820 0.165 0.000 2.601 171 A HA 0.571 4.893 4.320 0.003 0.000 0.291 171 A C -2.482 175.020 177.584 -0.138 0.000 1.075 171 A CA -0.523 51.535 52.037 0.033 0.000 0.671 171 A CB 0.635 19.618 19.000 -0.029 0.000 1.277 171 A HN 0.161 nan 8.150 nan 0.000 0.417 172 W N 1.372 122.259 121.300 -0.689 0.000 3.042 172 W HA 0.761 5.423 4.660 0.003 0.000 0.337 172 W C -1.554 174.740 176.519 -0.374 0.000 1.086 172 W CA -0.317 56.648 57.345 -0.634 0.000 1.236 172 W CB 1.587 30.366 29.460 -1.137 0.000 1.381 172 W HN 0.611 nan 8.180 nan 0.000 0.472 173 E N 4.030 123.728 120.200 -0.837 0.000 2.290 173 E HA 0.487 4.839 4.350 0.003 0.000 0.274 173 E C 0.587 176.895 176.600 -0.486 0.000 0.889 173 E CA 0.154 56.023 56.400 -0.886 0.000 0.760 173 E CB 1.668 31.045 29.700 -0.538 0.000 1.206 173 E HN 0.842 nan 8.360 nan 0.000 0.419 174 G N 4.426 113.054 108.800 -0.287 0.000 2.596 174 G HA2 -0.395 3.567 3.960 0.003 0.000 0.304 174 G HA3 -0.395 3.567 3.960 0.003 0.000 0.304 174 G C 0.531 175.669 174.900 0.396 0.000 1.189 174 G CA 0.706 45.951 45.100 0.241 0.000 0.986 174 G HN 0.643 nan 8.290 nan 0.000 0.548 175 N N 1.915 120.819 118.700 0.340 0.000 2.268 175 N HA 0.527 5.269 4.740 0.003 0.000 0.204 175 N C 0.429 176.229 175.510 0.484 0.000 1.124 175 N CA 1.202 54.489 53.050 0.393 0.000 0.838 175 N CB 0.176 38.884 38.487 0.369 0.000 0.994 175 N HN 1.338 nan 8.380 nan 0.000 0.489 176 A N 0.292 123.328 122.820 0.360 0.000 2.304 176 A HA 0.659 4.980 4.320 0.003 0.000 0.323 176 A C -0.758 176.950 177.584 0.207 0.000 1.195 176 A CA -0.610 51.550 52.037 0.206 0.000 0.826 176 A CB 1.391 20.418 19.000 0.044 0.000 1.184 176 A HN 0.036 nan 8.150 nan 0.000 0.496 177 V N 3.512 123.530 119.914 0.174 0.000 2.444 177 V HA 0.351 4.472 4.120 0.003 0.000 0.294 177 V C -0.589 175.535 176.094 0.050 0.000 1.022 177 V CA -0.474 61.933 62.300 0.178 0.000 0.850 177 V CB 1.274 33.264 31.823 0.278 0.000 0.992 177 V HN 0.822 nan 8.190 nan 0.000 0.426 178 L N 7.479 128.721 121.223 0.032 0.000 2.276 178 L HA 0.801 5.143 4.340 0.003 0.000 0.286 178 L C -0.233 176.619 176.870 -0.030 0.000 1.061 178 L CA 0.371 55.214 54.840 0.005 0.000 0.807 178 L CB 0.931 42.998 42.059 0.014 0.000 1.177 178 L HN 0.849 nan 8.230 nan 0.000 0.429 179 M N 2.173 121.736 119.600 -0.062 0.000 2.683 179 M HA 0.503 4.985 4.480 0.003 0.000 0.274 179 M C -0.877 175.327 176.300 -0.160 0.000 1.272 179 M CA -0.861 54.274 55.300 -0.275 0.000 0.833 179 M CB 1.554 34.054 32.600 -0.167 0.000 1.708 179 M HN 0.548 nan 8.290 nan 0.000 0.463 180 E N 1.683 121.705 120.200 -0.298 0.000 2.465 180 E HA 0.116 4.467 4.350 0.003 0.000 0.260 180 E C -1.265 175.316 176.600 -0.031 0.000 0.980 180 E CA -0.270 56.108 56.400 -0.038 0.000 0.927 180 E CB 0.746 30.397 29.700 -0.083 0.000 0.934 180 E HN 0.670 nan 8.360 nan 0.000 0.459 181 L N 6.563 127.795 121.223 0.015 0.000 2.361 181 L HA 0.160 4.502 4.340 0.003 0.000 0.278 181 L C -0.575 176.227 176.870 -0.113 0.000 1.113 181 L CA -0.496 54.327 54.840 -0.029 0.000 0.849 181 L CB 0.394 42.461 42.059 0.013 0.000 1.155 181 L HN 0.591 nan 8.230 nan 0.000 0.452 182 I N 4.507 124.957 120.570 -0.200 0.000 2.353 182 I HA 0.119 4.291 4.170 0.003 0.000 0.293 182 I C 0.055 175.975 176.117 -0.328 0.000 0.992 182 I CA -0.303 60.747 61.300 -0.417 0.000 1.268 182 I CB 1.286 38.926 38.000 -0.599 0.000 1.387 182 I HN 0.520 nan 8.210 nan 0.000 0.478 183 D N 6.159 126.351 120.400 -0.346 0.000 2.522 183 D HA 0.571 5.213 4.640 0.003 0.000 0.218 183 D C -0.525 175.660 176.300 -0.192 0.000 1.149 183 D CA 0.031 53.916 54.000 -0.192 0.000 0.981 183 D CB 0.183 40.918 40.800 -0.109 0.000 1.041 183 D HN 0.685 nan 8.370 nan 0.000 0.518 184 A N 2.698 125.429 122.820 -0.148 0.000 2.608 184 A HA 0.586 4.907 4.320 0.003 0.000 0.292 184 A C -0.883 176.707 177.584 0.009 0.000 1.066 184 A CA -0.977 51.036 52.037 -0.040 0.000 0.676 184 A CB 1.215 20.206 19.000 -0.015 0.000 1.277 184 A HN 0.268 nan 8.150 nan 0.000 0.413 185 K N 0.937 121.369 120.400 0.054 0.000 2.118 185 K HA 0.455 4.777 4.320 0.003 0.000 0.254 185 K C -0.554 176.094 176.600 0.080 0.000 0.961 185 K CA -0.544 55.774 56.287 0.051 0.000 0.876 185 K CB 1.375 33.894 32.500 0.031 0.000 1.077 185 K HN 0.738 nan 8.250 nan 0.000 0.440 186 E N 1.769 122.025 120.200 0.093 0.000 2.452 186 E HA -0.127 4.225 4.350 0.003 0.000 0.261 186 E C 0.899 177.549 176.600 0.082 0.000 0.987 186 E CA -0.173 56.306 56.400 0.131 0.000 0.926 186 E CB 0.428 30.283 29.700 0.258 0.000 0.934 186 E HN 0.371 nan 8.360 nan 0.000 0.452 187 L N 5.524 126.788 121.223 0.067 0.000 2.051 187 L HA -0.286 4.056 4.340 0.003 0.000 0.214 187 L C 2.030 178.910 176.870 0.017 0.000 1.076 187 L CA 2.023 56.887 54.840 0.041 0.000 0.758 187 L CB -0.772 41.280 42.059 -0.012 0.000 0.890 187 L HN 0.776 nan 8.230 nan 0.000 0.433 188 Y N -0.386 119.820 120.300 -0.157 0.000 2.483 188 Y HA -0.072 4.480 4.550 0.003 0.000 0.291 188 Y C 2.057 177.966 175.900 0.016 0.000 1.143 188 Y CA 1.121 59.144 58.100 -0.129 0.000 1.289 188 Y CB -0.385 37.879 38.460 -0.328 0.000 0.983 188 Y HN 0.156 nan 8.280 nan 0.000 0.556 189 R N 0.379 120.552 120.500 -0.545 0.000 2.334 189 R HA 0.258 4.599 4.340 0.003 0.000 0.216 189 R C -0.648 175.539 176.300 -0.190 0.000 0.905 189 R CA 0.119 55.923 56.100 -0.494 0.000 1.064 189 R CB 0.723 30.809 30.300 -0.357 0.000 1.046 189 R HN 0.118 nan 8.270 nan 0.000 0.508 190 V N 1.187 121.055 119.914 -0.077 0.000 2.495 190 V HA 0.309 4.431 4.120 0.003 0.000 0.298 190 V C 0.039 176.176 176.094 0.071 0.000 1.031 190 V CA -0.904 61.399 62.300 0.005 0.000 0.871 190 V CB 2.228 34.077 31.823 0.042 0.000 0.988 190 V HN 0.055 nan 8.190 nan 0.000 0.432 191 R N 3.095 123.638 120.500 0.071 0.000 2.308 191 R HA 0.429 4.771 4.340 0.003 0.000 0.325 191 R C -0.303 176.079 176.300 0.138 0.000 1.161 191 R CA -0.266 55.919 56.100 0.142 0.000 1.022 191 R CB 0.865 31.215 30.300 0.083 0.000 1.091 191 R HN 0.740 nan 8.270 nan 0.000 0.497 192 V N 0.865 120.865 119.914 0.144 0.000 2.649 192 V HA 0.194 4.316 4.120 0.003 0.000 0.292 192 V C 0.616 176.685 176.094 -0.042 0.000 1.055 192 V CA -0.157 62.148 62.300 0.009 0.000 1.023 192 V CB 1.674 33.472 31.823 -0.043 0.000 0.992 192 V HN 0.767 nan 8.190 nan 0.000 0.480 193 E N 2.357 122.543 120.200 -0.024 0.000 2.474 193 E HA 0.053 4.405 4.350 0.003 0.000 0.194 193 E C 0.027 176.597 176.600 -0.050 0.000 1.041 193 E CA 0.521 56.910 56.400 -0.019 0.000 0.874 193 E CB 0.105 29.807 29.700 0.003 0.000 0.914 193 E HN 0.967 nan 8.360 nan 0.000 0.498 194 N N 0.199 118.854 118.700 -0.076 0.000 2.696 194 N HA 0.087 4.829 4.740 0.003 0.000 0.308 194 N C -2.249 173.194 175.510 -0.112 0.000 1.915 194 N CA -1.551 51.453 53.050 -0.077 0.000 0.906 194 N CB 0.629 39.087 38.487 -0.049 0.000 1.284 194 N HN -0.101 nan 8.380 nan 0.000 0.488 195 P HA -0.128 nan 4.420 nan 0.000 0.216 195 P C 0.655 177.907 177.300 -0.081 0.000 1.150 195 P CA 1.110 64.094 63.100 -0.193 0.000 0.837 195 P CB 0.541 31.886 31.700 -0.591 0.000 0.786 196 D N 0.264 120.606 120.400 -0.096 0.000 2.117 196 D HA -0.151 4.491 4.640 0.003 0.000 0.197 196 D C 1.903 178.113 176.300 -0.150 0.000 0.987 196 D CA 1.138 55.068 54.000 -0.117 0.000 0.829 196 D CB -0.043 40.712 40.800 -0.074 0.000 0.961 196 D HN 0.397 nan 8.370 nan 0.000 0.460 197 E N 0.449 120.581 120.200 -0.114 0.000 2.107 197 E HA -0.081 4.271 4.350 0.003 0.000 0.191 197 E C 2.405 178.931 176.600 -0.123 0.000 0.982 197 E CA 0.329 56.665 56.400 -0.106 0.000 0.809 197 E CB 0.212 29.868 29.700 -0.074 0.000 0.756 197 E HN 0.075 nan 8.360 nan 0.000 0.459 198 V N 1.694 121.544 119.914 -0.107 0.000 2.307 198 V HA -0.233 3.889 4.120 0.003 0.000 0.245 198 V C 2.327 178.284 176.094 -0.228 0.000 1.045 198 V CA 1.327 63.582 62.300 -0.076 0.000 1.024 198 V CB -0.395 31.480 31.823 0.085 0.000 0.651 198 V HN 0.215 nan 8.190 nan 0.000 0.449 199 L N 0.601 121.494 121.223 -0.550 0.000 2.012 199 L HA -0.206 4.136 4.340 0.003 0.000 0.210 199 L C 2.076 178.705 176.870 -0.402 0.000 1.073 199 L CA 2.168 56.502 54.840 -0.843 0.000 0.748 199 L CB -1.026 40.371 42.059 -1.102 0.000 0.891 199 L HN 0.304 nan 8.230 nan 0.000 0.431 200 D N -0.783 119.449 120.400 -0.280 0.000 2.144 200 D HA -0.203 4.438 4.640 0.003 0.000 0.199 200 D C 2.256 178.459 176.300 -0.163 0.000 0.984 200 D CA 1.701 55.589 54.000 -0.187 0.000 0.834 200 D CB -0.143 40.572 40.800 -0.141 0.000 0.955 200 D HN 0.432 nan 8.370 nan 0.000 0.465 201 M N -0.137 119.369 119.600 -0.157 0.000 2.175 201 M HA -0.083 4.399 4.480 0.003 0.000 0.264 201 M C 2.239 178.447 176.300 -0.152 0.000 1.063 201 M CA 0.954 56.170 55.300 -0.139 0.000 1.119 201 M CB -0.107 32.420 32.600 -0.122 0.000 1.377 201 M HN -0.010 nan 8.290 nan 0.000 0.415 202 I N 0.221 120.696 120.570 -0.158 0.000 2.226 202 I HA -0.292 3.880 4.170 0.003 0.000 0.245 202 I C 2.233 178.242 176.117 -0.180 0.000 1.100 202 I CA 1.248 62.458 61.300 -0.150 0.000 1.374 202 I CB -0.346 37.585 38.000 -0.115 0.000 1.057 202 I HN 0.273 nan 8.210 nan 0.000 0.413 203 L N 0.199 121.320 121.223 -0.170 0.000 2.093 203 L HA -0.198 4.144 4.340 0.003 0.000 0.208 203 L C 2.600 179.388 176.870 -0.137 0.000 1.085 203 L CA 1.119 55.872 54.840 -0.144 0.000 0.755 203 L CB -0.516 41.463 42.059 -0.133 0.000 0.904 203 L HN 0.215 nan 8.230 nan 0.000 0.435 204 E N 0.738 120.855 120.200 -0.139 0.000 2.110 204 E HA -0.281 4.070 4.350 0.003 0.000 0.193 204 E C 1.996 178.494 176.600 -0.170 0.000 0.988 204 E CA 1.512 57.837 56.400 -0.125 0.000 0.804 204 E CB -0.004 29.628 29.700 -0.113 0.000 0.745 204 E HN 0.412 nan 8.360 nan 0.000 0.458 205 E N -0.738 119.313 120.200 -0.249 0.000 2.106 205 E HA -0.118 4.234 4.350 0.003 0.000 0.192 205 E C 1.959 178.140 176.600 -0.698 0.000 0.984 205 E CA 1.070 57.221 56.400 -0.415 0.000 0.806 205 E CB 0.123 29.577 29.700 -0.409 0.000 0.750 205 E HN 0.183 nan 8.360 nan 0.000 0.458 206 V N 1.197 120.817 119.914 -0.490 0.000 2.343 206 V HA -0.288 3.834 4.120 0.003 0.000 0.247 206 V C 2.423 178.486 176.094 -0.050 0.000 1.051 206 V CA 1.842 63.953 62.300 -0.314 0.000 1.036 206 V CB -0.730 31.020 31.823 -0.121 0.000 0.654 206 V HN 0.430 nan 8.190 nan 0.000 0.451 207 A N -0.337 122.470 122.820 -0.021 0.000 1.902 207 A HA -0.255 4.066 4.320 0.003 0.000 0.217 207 A C 2.283 179.969 177.584 0.169 0.000 1.181 207 A CA 2.033 54.148 52.037 0.129 0.000 0.623 207 A CB -0.447 18.592 19.000 0.065 0.000 0.818 207 A HN 0.554 nan 8.150 nan 0.000 0.443 208 K N -1.141 119.287 120.400 0.046 0.000 2.057 208 K HA -0.123 4.199 4.320 0.003 0.000 0.207 208 K C 1.708 178.487 176.600 0.298 0.000 1.049 208 K CA 1.520 57.877 56.287 0.117 0.000 0.931 208 K CB -0.386 32.142 32.500 0.047 0.000 0.714 208 K HN 0.455 nan 8.250 nan 0.000 0.440 209 F N 0.261 120.296 119.950 0.143 0.000 2.069 209 F HA -0.231 4.297 4.527 0.002 0.000 0.298 209 F C 2.452 178.341 175.800 0.149 0.000 1.113 209 F CA 0.772 58.858 58.000 0.143 0.000 1.214 209 F CB -1.474 37.654 39.000 0.212 0.000 0.978 209 F HN 0.083 nan 8.300 nan 0.000 0.474 210 Y N 0.346 120.825 120.300 0.298 0.000 2.207 210 Y HA -0.280 4.271 4.550 0.002 0.000 0.287 210 Y C 2.854 178.824 175.900 0.116 0.000 1.156 210 Y CA 2.165 60.377 58.100 0.186 0.000 1.182 210 Y CB -1.081 37.490 38.460 0.186 0.000 0.979 210 Y HN 0.221 nan 8.280 nan 0.000 0.521 211 H N 0.614 119.607 119.070 -0.128 0.000 2.491 211 H HA 0.002 4.560 4.556 0.003 0.000 0.290 211 H C 1.378 176.603 175.328 -0.171 0.000 1.050 211 H CA 1.125 57.031 56.048 -0.237 0.000 1.309 211 H CB 0.212 29.922 29.762 -0.087 0.000 1.392 211 H HN 0.384 nan 8.280 nan 0.000 0.554 212 R N -0.392 120.078 120.500 -0.051 0.000 2.310 212 R HA 0.051 4.393 4.340 0.003 0.000 0.202 212 R C 0.927 177.132 176.300 -0.158 0.000 0.933 212 R CA 0.526 56.566 56.100 -0.099 0.000 1.054 212 R CB 0.526 30.820 30.300 -0.010 0.000 0.985 212 R HN 0.447 nan 8.270 nan 0.000 0.489 213 G N 1.412 110.091 108.800 -0.201 0.000 2.137 213 G HA2 -0.202 3.760 3.960 0.003 0.000 0.237 213 G HA3 -0.202 3.760 3.960 0.003 0.000 0.237 213 G C -0.020 174.817 174.900 -0.105 0.000 1.002 213 G CA -0.259 44.714 45.100 -0.211 0.000 0.702 213 G HN 0.162 nan 8.290 nan 0.000 0.515 214 I N 0.358 120.932 120.570 0.006 0.000 2.509 214 I HA 0.547 4.719 4.170 0.003 0.000 0.293 214 I C 0.151 176.417 176.117 0.248 0.000 1.020 214 I CA -1.105 60.230 61.300 0.059 0.000 1.088 214 I CB 1.935 39.902 38.000 -0.055 0.000 1.267 214 I HN -0.122 nan 8.210 nan 0.000 0.430 215 V N 5.142 125.211 119.914 0.257 0.000 2.448 215 V HA 0.249 4.370 4.120 0.003 0.000 0.295 215 V C 1.200 177.496 176.094 0.337 0.000 1.025 215 V CA -0.559 61.954 62.300 0.354 0.000 0.859 215 V CB 1.619 33.653 31.823 0.353 0.000 0.988 215 V HN 0.775 nan 8.190 nan 0.000 0.431 216 H N 4.086 123.349 119.070 0.322 0.000 2.290 216 H HA -0.108 4.449 4.556 0.003 0.000 0.298 216 H C 1.744 177.141 175.328 0.114 0.000 1.087 216 H CA 2.411 58.601 56.048 0.237 0.000 1.291 216 H CB 0.140 30.041 29.762 0.230 0.000 1.369 216 H HN 0.992 nan 8.280 nan 0.000 0.492 217 G N 0.250 109.251 108.800 0.335 0.000 2.175 217 G HA2 -0.249 3.713 3.960 0.003 0.000 0.244 217 G HA3 -0.249 3.713 3.960 0.003 0.000 0.244 217 G C 0.341 175.362 174.900 0.202 0.000 0.982 217 G CA 0.734 45.954 45.100 0.200 0.000 0.641 217 G HN 0.607 nan 8.290 nan 0.000 0.527 218 D N -0.853 119.776 120.400 0.382 0.000 2.881 218 D HA 0.230 4.872 4.640 0.003 0.000 0.325 218 D C 0.286 176.698 176.300 0.188 0.000 1.621 218 D CA -0.530 53.611 54.000 0.236 0.000 0.785 218 D CB -0.180 40.720 40.800 0.167 0.000 1.233 218 D HN 0.336 nan 8.370 nan 0.000 0.447 219 L N 1.935 123.165 121.223 0.013 0.000 2.499 219 L HA 0.438 4.779 4.340 0.003 0.000 0.273 219 L C 0.091 176.891 176.870 -0.117 0.000 1.195 219 L CA 0.778 55.441 54.840 -0.296 0.000 0.882 219 L CB 0.427 42.300 42.059 -0.311 0.000 1.133 219 L HN 0.245 nan 8.230 nan 0.000 0.483 220 S N 2.970 118.587 115.700 -0.139 0.000 2.672 220 S HA 0.289 4.760 4.470 0.003 0.000 0.271 220 S C 0.119 174.549 174.600 -0.283 0.000 1.171 220 S CA -0.203 57.907 58.200 -0.151 0.000 0.817 220 S CB 0.945 64.125 63.200 -0.034 0.000 1.150 220 S HN 0.665 nan 8.310 nan 0.000 0.478 221 Q N 0.146 119.580 119.800 -0.610 0.000 2.437 221 Q HA -0.082 4.260 4.340 0.003 0.000 0.210 221 Q C 0.425 176.087 176.000 -0.565 0.000 0.972 221 Q CA 1.469 56.772 55.803 -0.833 0.000 0.903 221 Q CB -0.715 27.027 28.738 -1.661 0.000 0.967 221 Q HN 0.847 nan 8.270 nan 0.000 0.486 222 Y N 1.791 121.999 120.300 -0.154 0.000 2.500 222 Y HA 0.090 4.642 4.550 0.003 0.000 0.270 222 Y C 0.932 176.820 175.900 -0.019 0.000 1.134 222 Y CA 0.692 58.747 58.100 -0.075 0.000 1.293 222 Y CB 0.195 38.573 38.460 -0.136 0.000 1.063 222 Y HN 0.454 nan 8.280 nan 0.000 0.534 223 N N -1.766 116.978 118.700 0.073 0.000 2.184 223 N HA 0.144 4.886 4.740 0.003 0.000 0.234 223 N C -1.108 174.437 175.510 0.057 0.000 1.282 223 N CA 0.020 53.116 53.050 0.078 0.000 0.877 223 N CB -0.177 38.363 38.487 0.088 0.000 1.184 223 N HN -0.105 nan 8.380 nan 0.000 0.510 224 V N 1.754 121.687 119.914 0.030 0.000 2.406 224 V HA 0.366 4.488 4.120 0.003 0.000 0.272 224 V C 0.142 176.314 176.094 0.130 0.000 1.043 224 V CA -0.648 61.703 62.300 0.084 0.000 0.915 224 V CB 1.161 33.017 31.823 0.054 0.000 0.988 224 V HN 0.225 nan 8.190 nan 0.000 0.466 225 L N 5.461 126.811 121.223 0.212 0.000 2.322 225 L HA 0.716 5.057 4.340 0.003 0.000 0.279 225 L C -0.504 176.548 176.870 0.304 0.000 1.036 225 L CA -0.684 54.295 54.840 0.231 0.000 0.807 225 L CB 1.864 44.058 42.059 0.225 0.000 1.226 225 L HN 0.335 nan 8.230 nan 0.000 0.433 226 V N 1.186 121.245 119.914 0.242 0.000 2.789 226 V HA 0.613 4.735 4.120 0.003 0.000 0.311 226 V C -0.221 176.019 176.094 0.242 0.000 1.073 226 V CA -0.380 62.068 62.300 0.246 0.000 0.921 226 V CB 2.244 34.162 31.823 0.159 0.000 1.009 226 V HN 0.985 nan 8.190 nan 0.000 0.426 227 S N 1.883 117.760 115.700 0.294 0.000 2.732 227 S HA 0.545 5.017 4.470 0.003 0.000 0.293 227 S C 0.440 175.134 174.600 0.157 0.000 1.159 227 S CA -0.725 57.606 58.200 0.220 0.000 0.847 227 S CB 1.833 65.202 63.200 0.282 0.000 1.169 227 S HN 0.586 nan 8.310 nan 0.000 0.501 228 E N 0.977 121.246 120.200 0.116 0.000 2.209 228 E HA -0.135 4.217 4.350 0.003 0.000 0.196 228 E C 1.499 178.145 176.600 0.076 0.000 0.993 228 E CA 1.674 58.121 56.400 0.078 0.000 0.819 228 E CB -0.300 29.438 29.700 0.063 0.000 0.745 228 E HN 0.736 nan 8.360 nan 0.000 0.477 229 E N 0.079 120.355 120.200 0.126 0.000 2.150 229 E HA 0.036 4.388 4.350 0.003 0.000 0.193 229 E C 1.045 177.637 176.600 -0.013 0.000 0.985 229 E CA 0.755 57.218 56.400 0.106 0.000 0.814 229 E CB 0.078 29.922 29.700 0.241 0.000 0.752 229 E HN 0.271 nan 8.360 nan 0.000 0.466 230 G N 0.602 109.382 108.800 -0.034 0.000 2.350 230 G HA2 0.237 4.198 3.960 0.003 0.000 0.276 230 G HA3 0.237 4.198 3.960 0.003 0.000 0.276 230 G C -1.489 173.283 174.900 -0.213 0.000 1.313 230 G CA -0.515 44.460 45.100 -0.208 0.000 0.903 230 G HN 0.155 nan 8.290 nan 0.000 0.490 231 I N -3.195 117.174 120.570 -0.334 0.000 2.750 231 I HA 0.939 5.111 4.170 0.003 0.000 0.308 231 I C -0.749 175.169 176.117 -0.331 0.000 1.016 231 I CA -1.295 59.936 61.300 -0.116 0.000 1.098 231 I CB 2.251 40.236 38.000 -0.025 0.000 1.279 231 I HN 0.589 nan 8.210 nan 0.000 0.454 232 W N 3.693 125.042 121.300 0.081 0.000 3.033 232 W HA 0.642 5.304 4.660 0.003 0.000 0.336 232 W C -1.168 175.438 176.519 0.146 0.000 1.173 232 W CA -0.721 56.696 57.345 0.119 0.000 1.185 232 W CB 2.108 31.634 29.460 0.110 0.000 1.425 232 W HN 0.353 nan 8.180 nan 0.000 0.536 233 I N 3.548 124.398 120.570 0.467 0.000 2.509 233 I HA 0.418 4.590 4.170 0.003 0.000 0.293 233 I C 0.160 176.552 176.117 0.458 0.000 1.020 233 I CA -0.894 60.649 61.300 0.405 0.000 1.088 233 I CB 1.777 40.056 38.000 0.466 0.000 1.267 233 I HN 0.244 nan 8.210 nan 0.000 0.430 234 I N 0.970 121.699 120.570 0.266 0.000 3.264 234 I HA 0.715 4.887 4.170 0.003 0.000 0.309 234 I C -0.896 175.190 176.117 -0.052 0.000 1.099 234 I CA -0.706 60.722 61.300 0.213 0.000 0.989 234 I CB 1.973 40.076 38.000 0.171 0.000 1.250 234 I HN 0.584 nan 8.210 nan 0.000 0.478 235 D N 0.964 121.342 120.400 -0.037 0.000 3.335 235 D HA -0.176 4.466 4.640 0.003 0.000 0.254 235 D C -0.944 175.058 176.300 -0.497 0.000 1.055 235 D CA 0.534 54.465 54.000 -0.115 0.000 0.971 235 D CB -1.222 39.573 40.800 -0.008 0.000 0.990 235 D HN 0.580 nan 8.370 nan 0.000 0.423 236 F N 0.807 120.669 119.950 -0.147 0.000 2.647 236 F HA 0.278 4.806 4.527 0.003 0.000 0.300 236 F C -0.915 174.792 175.800 -0.155 0.000 1.106 236 F CA -0.625 57.207 58.000 -0.281 0.000 1.313 236 F CB 0.299 39.144 39.000 -0.257 0.000 1.007 236 F HN 0.178 nan 8.300 nan 0.000 0.536 237 P HA -0.153 nan 4.420 nan 0.000 0.223 237 P C 0.635 177.941 177.300 0.010 0.000 1.151 237 P CA 1.318 64.450 63.100 0.054 0.000 0.787 237 P CB 0.205 32.008 31.700 0.173 0.000 0.788 238 Q N 0.204 119.997 119.800 -0.011 0.000 2.246 238 Q HA 0.111 4.453 4.340 0.003 0.000 0.202 238 Q C 0.720 176.726 176.000 0.011 0.000 0.883 238 Q CA -0.044 55.762 55.803 0.005 0.000 0.952 238 Q CB 0.151 28.901 28.738 0.020 0.000 1.078 238 Q HN 0.268 nan 8.270 nan 0.000 0.493 239 S N 0.510 116.208 115.700 -0.003 0.000 2.579 239 S HA 0.363 4.834 4.470 0.003 0.000 0.275 239 S C 0.314 174.943 174.600 0.048 0.000 1.345 239 S CA -0.656 57.569 58.200 0.043 0.000 1.031 239 S CB 1.293 64.546 63.200 0.089 0.000 0.892 239 S HN 0.151 nan 8.310 nan 0.000 0.529 240 V N -0.892 119.072 119.914 0.084 0.000 3.102 240 V HA 0.654 4.776 4.120 0.003 0.000 0.312 240 V C -0.664 175.467 176.094 0.062 0.000 1.135 240 V CA -1.221 61.125 62.300 0.076 0.000 1.022 240 V CB 1.432 33.332 31.823 0.129 0.000 1.056 240 V HN 0.964 nan 8.190 nan 0.000 0.436 241 E N 1.145 121.354 120.200 0.015 0.000 2.313 241 E HA 0.436 4.788 4.350 0.003 0.000 0.276 241 E C -0.617 175.925 176.600 -0.096 0.000 1.031 241 E CA -0.689 55.681 56.400 -0.051 0.000 0.857 241 E CB 1.960 31.609 29.700 -0.084 0.000 1.040 241 E HN 0.617 nan 8.360 nan 0.000 0.408 242 V N 2.990 122.768 119.914 -0.226 0.000 2.584 242 V HA -0.017 4.105 4.120 0.003 0.000 0.303 242 V C 1.489 177.138 176.094 -0.742 0.000 1.035 242 V CA 1.774 63.677 62.300 -0.661 0.000 1.172 242 V CB 0.140 31.554 31.823 -0.681 0.000 0.896 242 V HN 1.117 nan 8.190 nan 0.000 0.486 243 G N 3.175 111.230 108.800 -1.243 0.000 2.189 243 G HA2 -0.260 3.702 3.960 0.003 0.000 0.267 243 G HA3 -0.260 3.702 3.960 0.003 0.000 0.267 243 G C 0.083 174.991 174.900 0.013 0.000 0.975 243 G CA 0.354 45.204 45.100 -0.417 0.000 0.644 243 G HN 0.801 nan 8.290 nan 0.000 0.537 244 E N 0.710 120.940 120.200 0.050 0.000 2.565 244 E HA 0.214 4.565 4.350 0.003 0.000 0.268 244 E C 0.637 177.412 176.600 0.291 0.000 1.000 244 E CA 0.365 56.866 56.400 0.167 0.000 0.964 244 E CB 0.397 30.161 29.700 0.106 0.000 0.955 244 E HN 0.393 nan 8.360 nan 0.000 0.459 245 E N 1.125 121.429 120.200 0.173 0.000 2.585 245 E HA -0.022 4.330 4.350 0.003 0.000 0.252 245 E C 0.795 177.472 176.600 0.128 0.000 0.981 245 E CA 1.268 57.749 56.400 0.136 0.000 0.943 245 E CB -0.171 29.577 29.700 0.080 0.000 0.923 245 E HN 0.665 nan 8.360 nan 0.000 0.486 246 G N 5.092 113.937 108.800 0.076 0.000 2.162 246 G HA2 -0.295 3.667 3.960 0.003 0.000 0.260 246 G HA3 -0.295 3.667 3.960 0.003 0.000 0.260 246 G C 0.928 175.815 174.900 -0.021 0.000 0.976 246 G CA 0.536 45.632 45.100 -0.006 0.000 0.655 246 G HN 0.773 nan 8.290 nan 0.000 0.533 247 W N 0.721 122.044 121.300 0.039 0.000 2.325 247 W HA -0.155 4.506 4.660 0.001 0.000 0.299 247 W C 1.841 178.388 176.519 0.047 0.000 1.215 247 W CA 1.448 58.825 57.345 0.053 0.000 1.244 247 W CB -0.868 28.634 29.460 0.069 0.000 1.140 247 W HN 0.450 nan 8.180 nan 0.000 0.523 248 R N 1.171 120.929 120.500 -1.237 0.000 2.073 248 R HA -0.140 4.202 4.340 0.003 0.000 0.229 248 R C 2.170 178.183 176.300 -0.478 0.000 1.120 248 R CA 2.066 57.424 56.100 -1.237 0.000 0.967 248 R CB -0.202 29.268 30.300 -1.383 0.000 0.862 248 R HN 0.000 nan 8.270 nan 0.000 0.436 249 E N 0.617 120.613 120.200 -0.340 0.000 2.110 249 E HA -0.141 4.211 4.350 0.003 0.000 0.193 249 E C 1.852 178.402 176.600 -0.083 0.000 0.988 249 E CA 1.291 57.588 56.400 -0.172 0.000 0.804 249 E CB -0.136 29.488 29.700 -0.128 0.000 0.745 249 E HN 0.400 nan 8.360 nan 0.000 0.458 250 I N 0.179 120.725 120.570 -0.039 0.000 2.226 250 I HA -0.239 3.932 4.170 0.003 0.000 0.245 250 I C 2.175 178.332 176.117 0.066 0.000 1.100 250 I CA 0.569 61.894 61.300 0.042 0.000 1.374 250 I CB -0.185 37.873 38.000 0.097 0.000 1.057 250 I HN 0.148 nan 8.210 nan 0.000 0.413 251 L N 1.032 122.296 121.223 0.069 0.000 2.017 251 L HA -0.218 4.124 4.340 0.003 0.000 0.208 251 L C 2.316 179.190 176.870 0.006 0.000 1.073 251 L CA 1.938 56.826 54.840 0.080 0.000 0.745 251 L CB -0.634 41.494 42.059 0.114 0.000 0.894 251 L HN 0.185 nan 8.230 nan 0.000 0.432 252 E N -0.805 119.363 120.200 -0.053 0.000 2.110 252 E HA -0.261 4.091 4.350 0.003 0.000 0.193 252 E C 2.294 178.881 176.600 -0.022 0.000 0.988 252 E CA 1.196 57.563 56.400 -0.056 0.000 0.804 252 E CB -0.208 29.441 29.700 -0.085 0.000 0.745 252 E HN 0.444 nan 8.360 nan 0.000 0.458 253 R N 0.933 121.429 120.500 -0.007 0.000 2.075 253 R HA -0.160 4.182 4.340 0.003 0.000 0.232 253 R C 1.435 177.752 176.300 0.027 0.000 1.126 253 R CA 1.647 57.755 56.100 0.012 0.000 0.963 253 R CB 0.035 30.348 30.300 0.020 0.000 0.858 253 R HN 0.075 nan 8.270 nan 0.000 0.435 254 D N 0.035 120.460 120.400 0.041 0.000 2.123 254 D HA -0.140 4.502 4.640 0.003 0.000 0.196 254 D C 1.939 178.249 176.300 0.016 0.000 0.992 254 D CA 1.337 55.359 54.000 0.038 0.000 0.833 254 D CB -0.118 40.722 40.800 0.068 0.000 0.954 254 D HN 0.109 nan 8.370 nan 0.000 0.455 255 V N 0.832 120.751 119.914 0.009 0.000 2.307 255 V HA -0.196 3.925 4.120 0.003 0.000 0.245 255 V C 2.573 178.671 176.094 0.007 0.000 1.045 255 V CA 1.612 63.908 62.300 -0.006 0.000 1.024 255 V CB -0.428 31.380 31.823 -0.024 0.000 0.651 255 V HN 0.118 nan 8.190 nan 0.000 0.449 256 R N 0.312 120.817 120.500 0.009 0.000 2.081 256 R HA -0.173 4.169 4.340 0.003 0.000 0.235 256 R C 2.172 178.500 176.300 0.046 0.000 1.131 256 R CA 1.898 58.010 56.100 0.020 0.000 0.960 256 R CB -0.262 30.044 30.300 0.009 0.000 0.856 256 R HN 0.493 nan 8.270 nan 0.000 0.436 257 N N 0.663 119.392 118.700 0.048 0.000 2.142 257 N HA -0.158 4.583 4.740 0.003 0.000 0.186 257 N C 1.610 177.188 175.510 0.114 0.000 1.023 257 N CA 1.059 54.149 53.050 0.067 0.000 0.852 257 N CB -0.211 38.305 38.487 0.048 0.000 0.998 257 N HN 0.212 nan 8.380 nan 0.000 0.424 258 I N 1.161 121.795 120.570 0.107 0.000 2.286 258 I HA -0.034 4.137 4.170 0.003 0.000 0.245 258 I C 1.895 178.201 176.117 0.315 0.000 1.104 258 I CA 0.650 62.067 61.300 0.194 0.000 1.397 258 I CB -0.208 37.859 38.000 0.112 0.000 1.072 258 I HN 0.035 nan 8.210 nan 0.000 0.417 259 I N -0.215 120.452 120.570 0.162 0.000 2.208 259 I HA -0.341 3.831 4.170 0.003 0.000 0.245 259 I C 2.244 178.477 176.117 0.194 0.000 1.097 259 I CA 1.792 63.180 61.300 0.147 0.000 1.363 259 I CB -0.798 37.231 38.000 0.048 0.000 1.051 259 I HN 0.198 nan 8.210 nan 0.000 0.413 260 T N -0.136 114.509 114.554 0.152 0.000 2.788 260 T HA -0.252 4.100 4.350 0.003 0.000 0.268 260 T C 1.758 176.542 174.700 0.139 0.000 1.044 260 T CA 1.493 63.664 62.100 0.118 0.000 1.139 260 T CB -0.446 68.473 68.868 0.085 0.000 0.867 260 T HN 0.403 nan 8.240 nan 0.000 0.454 261 Y N 0.856 121.206 120.300 0.083 0.000 2.181 261 Y HA -0.115 4.436 4.550 0.003 0.000 0.288 261 Y C 1.788 177.693 175.900 0.009 0.000 1.146 261 Y CA 1.059 59.164 58.100 0.009 0.000 1.164 261 Y CB -0.582 37.856 38.460 -0.037 0.000 0.982 261 Y HN 0.192 nan 8.280 nan 0.000 0.515 262 F N -0.685 119.267 119.950 0.003 0.000 2.234 262 F HA -0.172 4.357 4.527 0.003 0.000 0.299 262 F C 2.949 178.734 175.800 -0.024 0.000 1.087 262 F CA 1.673 59.685 58.000 0.021 0.000 1.340 262 F CB -0.750 38.325 39.000 0.126 0.000 1.031 262 F HN 0.113 nan 8.300 nan 0.000 0.500 263 S N 0.152 115.926 115.700 0.124 0.000 2.356 263 S HA -0.171 4.301 4.470 0.003 0.000 0.223 263 S C 2.247 176.817 174.600 -0.050 0.000 1.032 263 S CA 1.266 59.493 58.200 0.045 0.000 1.005 263 S CB -0.132 63.093 63.200 0.043 0.000 0.867 263 S HN 0.288 nan 8.310 nan 0.000 0.449 264 R N -0.136 120.293 120.500 -0.119 0.000 2.073 264 R HA -0.039 4.303 4.340 0.003 0.000 0.234 264 R C 2.437 178.558 176.300 -0.298 0.000 1.134 264 R CA 1.968 57.963 56.100 -0.175 0.000 0.952 264 R CB -0.829 29.375 30.300 -0.161 0.000 0.850 264 R HN 0.413 nan 8.270 nan 0.000 0.433 265 T N -0.745 113.489 114.554 -0.532 0.000 2.937 265 T HA -0.021 4.331 4.350 0.003 0.000 0.260 265 T C 0.828 175.054 174.700 -0.789 0.000 1.051 265 T CA 1.050 62.665 62.100 -0.809 0.000 1.141 265 T CB 0.007 68.041 68.868 -1.390 0.000 0.879 265 T HN 0.253 nan 8.240 nan 0.000 0.459 266 Y N -0.155 120.018 120.300 -0.212 0.000 2.527 266 Y HA 0.412 4.963 4.550 0.003 0.000 0.247 266 Y C 0.640 176.517 175.900 -0.038 0.000 1.138 266 Y CA -0.791 57.254 58.100 -0.093 0.000 1.228 266 Y CB 0.547 38.989 38.460 -0.029 0.000 1.252 266 Y HN -0.189 nan 8.280 nan 0.000 0.531 267 R N 0.163 120.704 120.500 0.069 0.000 3.641 267 R HA -0.162 4.180 4.340 0.003 0.000 0.286 267 R C -0.254 176.095 176.300 0.082 0.000 1.153 267 R CA 0.832 56.965 56.100 0.053 0.000 0.775 267 R CB -3.066 27.249 30.300 0.025 0.000 1.215 267 R HN 0.198 nan 8.270 nan 0.000 0.474 268 T N 0.751 115.387 114.554 0.136 0.000 2.939 268 T HA -0.002 4.350 4.350 0.003 0.000 0.319 268 T C 1.540 176.275 174.700 0.059 0.000 1.082 268 T CA 0.282 62.446 62.100 0.106 0.000 1.133 268 T CB 0.483 69.455 68.868 0.173 0.000 1.019 268 T HN 0.212 nan 8.240 nan 0.000 0.548 269 E N 0.864 121.081 120.200 0.028 0.000 2.474 269 E HA 0.059 4.410 4.350 0.003 0.000 0.195 269 E C 0.494 177.094 176.600 0.001 0.000 1.039 269 E CA -0.158 56.249 56.400 0.013 0.000 0.881 269 E CB 0.351 30.054 29.700 0.006 0.000 0.970 269 E HN 0.426 nan 8.360 nan 0.000 0.486 270 K N 2.152 122.548 120.400 -0.006 0.000 2.511 270 K HA -0.098 4.224 4.320 0.003 0.000 0.280 270 K C -0.454 176.138 176.600 -0.014 0.000 1.008 270 K CA 0.240 56.514 56.287 -0.023 0.000 1.050 270 K CB 0.360 32.832 32.500 -0.047 0.000 0.889 270 K HN -0.154 nan 8.250 nan 0.000 0.484 271 D N 4.213 124.602 120.400 -0.018 0.000 2.317 271 D HA 0.079 4.721 4.640 0.003 0.000 0.252 271 D C 1.068 177.357 176.300 -0.018 0.000 1.174 271 D CA -0.125 53.866 54.000 -0.014 0.000 0.866 271 D CB 0.644 41.435 40.800 -0.015 0.000 1.127 271 D HN 0.490 nan 8.370 nan 0.000 0.467 272 I N 3.279 123.842 120.570 -0.012 0.000 2.099 272 I HA -0.249 3.923 4.170 0.003 0.000 0.239 272 I C 2.094 178.198 176.117 -0.023 0.000 1.066 272 I CA 1.040 62.331 61.300 -0.014 0.000 1.324 272 I CB -0.402 37.594 38.000 -0.006 0.000 1.037 272 I HN 0.564 nan 8.210 nan 0.000 0.401 273 N N 0.496 119.183 118.700 -0.022 0.000 2.149 273 N HA -0.186 4.555 4.740 0.003 0.000 0.188 273 N C 1.793 177.285 175.510 -0.029 0.000 1.019 273 N CA 1.872 54.906 53.050 -0.027 0.000 0.857 273 N CB 0.061 38.533 38.487 -0.024 0.000 0.997 273 N HN 0.177 nan 8.380 nan 0.000 0.426 274 S N -0.369 115.315 115.700 -0.025 0.000 2.383 274 S HA 0.008 4.479 4.470 0.003 0.000 0.227 274 S C 2.031 176.612 174.600 -0.030 0.000 1.026 274 S CA 0.825 59.010 58.200 -0.025 0.000 0.981 274 S CB -0.433 62.754 63.200 -0.022 0.000 0.818 274 S HN 0.595 nan 8.310 nan 0.000 0.472 275 A N 1.526 124.325 122.820 -0.035 0.000 1.933 275 A HA -0.000 4.322 4.320 0.003 0.000 0.218 275 A C 2.052 179.609 177.584 -0.046 0.000 1.175 275 A CA 1.012 53.024 52.037 -0.042 0.000 0.628 275 A CB -0.648 18.323 19.000 -0.048 0.000 0.814 275 A HN 0.467 nan 8.150 nan 0.000 0.444 276 I N -0.122 120.420 120.570 -0.047 0.000 2.179 276 I HA -0.230 3.942 4.170 0.003 0.000 0.242 276 I C 1.779 177.858 176.117 -0.063 0.000 1.088 276 I CA 1.508 62.771 61.300 -0.062 0.000 1.357 276 I CB -0.394 37.568 38.000 -0.062 0.000 1.051 276 I HN 0.249 nan 8.210 nan 0.000 0.409 277 D N 0.304 120.676 120.400 -0.046 0.000 2.178 277 D HA -0.185 4.456 4.640 0.003 0.000 0.201 277 D C 2.150 178.437 176.300 -0.021 0.000 0.980 277 D CA 0.931 54.911 54.000 -0.032 0.000 0.842 277 D CB -0.272 40.515 40.800 -0.022 0.000 0.948 277 D HN 0.253 nan 8.370 nan 0.000 0.472 278 R N 0.455 120.941 120.500 -0.022 0.000 2.073 278 R HA -0.074 4.267 4.340 0.003 0.000 0.234 278 R C 2.418 178.718 176.300 0.001 0.000 1.134 278 R CA 0.916 57.010 56.100 -0.011 0.000 0.952 278 R CB -0.299 29.989 30.300 -0.020 0.000 0.850 278 R HN 0.116 nan 8.270 nan 0.000 0.433 279 I N 0.539 121.096 120.570 -0.022 0.000 2.179 279 I HA -0.285 3.886 4.170 0.003 0.000 0.242 279 I C 1.947 178.048 176.117 -0.027 0.000 1.088 279 I CA 0.753 62.045 61.300 -0.014 0.000 1.357 279 I CB -0.189 37.774 38.000 -0.061 0.000 1.051 279 I HN 0.226 nan 8.210 nan 0.000 0.409 280 L N 0.743 121.900 121.223 -0.111 0.000 2.191 280 L HA -0.221 4.121 4.340 0.003 0.000 0.212 280 L C 2.521 179.452 176.870 0.102 0.000 1.103 280 L CA 1.875 56.642 54.840 -0.122 0.000 0.769 280 L CB -1.081 40.917 42.059 -0.102 0.000 0.908 280 L HN 0.453 nan 8.230 nan 0.000 0.438 281 Q N -0.932 118.923 119.800 0.091 0.000 2.245 281 Q HA -0.043 4.299 4.340 0.003 0.000 0.201 281 Q C 0.832 176.920 176.000 0.147 0.000 0.955 281 Q CA 0.475 56.342 55.803 0.107 0.000 0.870 281 Q CB -0.478 28.296 28.738 0.060 0.000 0.945 281 Q HN 0.441 nan 8.270 nan 0.000 0.461 282 E N 0.000 120.305 120.200 0.176 0.000 2.725 282 E HA 0.000 4.352 4.350 0.003 0.000 0.291 282 E CA 0.000 56.499 56.400 0.164 0.000 0.976 282 E CB 0.000 29.799 29.700 0.164 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440