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 1os7_1_C DATA FIRST_RESID 3 DATA SEQUENCE ERLSITPLGP YIGAQISGAD LTRPLSDNQF EQLYHAVLRH QVVFLRDQAI DATA SEQUENCE TPQQQRALAQ RFGELHIHPV YPHAEGVDEI IVLDTHNDNP PDNDNWHTDV DATA SEQUENCE TFIETPPAGA ILAAKELPST GGDTLWTSGI AAYEALSVPF RQLLSGLRAE DATA SEQUENCE HDFRKSFPEY KYRKTEEEHQ RWREAVAKNP PLLHPVVRTH PVSGKQALFV DATA SEQUENCE NEGFTTRIVD VSEKESEALL SFLFAHITKP EFQVRWRWQP NDIAIWDNRV DATA SEQUENCE TQHYANADYL PQRRIMHRAT ILGDKPFYRA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.616 176.600 0.026 0.000 1.382 3 E CA 0.000 56.413 56.400 0.023 0.000 0.976 3 E CB 0.000 29.714 29.700 0.023 0.000 0.812 4 R N 2.551 123.066 120.500 0.025 0.000 2.560 4 R HA 0.461 4.801 4.340 0.000 0.000 0.270 4 R C 0.169 176.486 176.300 0.028 0.000 1.074 4 R CA -0.445 55.671 56.100 0.027 0.000 1.140 4 R CB 0.298 30.612 30.300 0.023 0.000 1.073 4 R HN 0.469 nan 8.270 nan 0.000 0.527 5 L N 0.638 121.880 121.223 0.031 0.000 2.439 5 L HA 0.200 4.541 4.340 0.000 0.000 0.261 5 L C 0.461 177.346 176.870 0.024 0.000 1.153 5 L CA -0.155 54.703 54.840 0.029 0.000 0.808 5 L CB 0.799 42.876 42.059 0.029 0.000 1.126 5 L HN 0.444 nan 8.230 nan 0.000 0.460 6 S N 3.003 118.715 115.700 0.020 0.000 2.410 6 S HA 0.458 4.928 4.470 0.000 0.000 0.304 6 S C -0.201 174.403 174.600 0.006 0.000 1.095 6 S CA -0.512 57.697 58.200 0.015 0.000 1.089 6 S CB 0.433 63.643 63.200 0.017 0.000 0.968 6 S HN 0.222 nan 8.310 nan 0.000 0.480 7 I N 3.819 124.391 120.570 0.003 0.000 2.328 7 I HA 0.267 4.438 4.170 0.000 0.000 0.287 7 I C 0.195 176.285 176.117 -0.045 0.000 1.012 7 I CA -0.310 60.977 61.300 -0.022 0.000 1.195 7 I CB 0.461 38.473 38.000 0.020 0.000 1.350 7 I HN 0.378 nan 8.210 nan 0.000 0.464 8 T N 8.074 122.583 114.554 -0.074 0.000 2.788 8 T HA 0.364 4.714 4.350 0.000 0.000 0.296 8 T C -2.462 172.159 174.700 -0.133 0.000 1.009 8 T CA -1.378 60.683 62.100 -0.065 0.000 0.949 8 T CB 1.405 70.261 68.868 -0.019 0.000 0.946 8 T HN 0.259 nan 8.240 nan 0.000 0.453 9 P HA 0.209 nan 4.420 nan 0.000 0.268 9 P C 0.369 177.628 177.300 -0.068 0.000 1.204 9 P CA -0.189 62.807 63.100 -0.173 0.000 0.768 9 P CB 0.638 32.319 31.700 -0.033 0.000 0.842 10 L N 1.420 122.619 121.223 -0.040 0.000 2.529 10 L HA 0.350 4.691 4.340 0.000 0.000 0.223 10 L C 1.192 178.077 176.870 0.024 0.000 1.113 10 L CA 0.373 55.228 54.840 0.025 0.000 0.861 10 L CB -0.118 41.999 42.059 0.097 0.000 1.012 10 L HN 0.526 nan 8.230 nan 0.000 0.461 11 G N -1.164 107.647 108.800 0.018 0.000 2.623 11 G HA2 0.350 4.310 3.960 0.000 0.000 0.290 11 G HA3 0.350 4.310 3.960 0.000 0.000 0.290 11 G C -2.459 172.423 174.900 -0.029 0.000 1.437 11 G CA -0.318 44.776 45.100 -0.010 0.000 0.798 11 G HN -0.316 nan 8.290 nan 0.000 0.488 12 P HA 0.039 nan 4.420 nan 0.000 0.227 12 P C 0.256 177.514 177.300 -0.071 0.000 1.161 12 P CA 1.054 64.025 63.100 -0.215 0.000 0.788 12 P CB 0.267 31.682 31.700 -0.474 0.000 0.822 13 Y N -0.566 119.800 120.300 0.109 0.000 2.535 13 Y HA 0.468 5.018 4.550 0.000 0.000 0.264 13 Y C 1.417 177.387 175.900 0.117 0.000 1.087 13 Y CA -0.821 57.343 58.100 0.107 0.000 1.285 13 Y CB 0.717 39.252 38.460 0.125 0.000 1.200 13 Y HN -0.155 nan 8.280 nan 0.000 0.514 14 I N -0.613 120.124 120.570 0.277 0.000 2.787 14 I HA 0.562 4.732 4.170 0.000 0.000 0.294 14 I C -0.956 175.272 176.117 0.185 0.000 1.365 14 I CA -0.345 61.091 61.300 0.226 0.000 1.029 14 I CB 1.978 40.119 38.000 0.236 0.000 1.313 14 I HN 0.223 nan 8.210 nan 0.000 0.431 15 G N 4.824 113.706 108.800 0.137 0.000 2.911 15 G HA2 0.510 4.470 3.960 0.000 0.000 0.686 15 G HA3 0.510 4.470 3.960 0.000 0.000 0.686 15 G C -1.264 173.596 174.900 -0.065 0.000 1.136 15 G CA -0.245 44.900 45.100 0.074 0.000 0.764 15 G HN 1.595 nan 8.290 nan 0.000 0.626 16 A N 1.714 124.443 122.820 -0.151 0.000 2.589 16 A HA 0.872 5.192 4.320 0.000 0.000 0.296 16 A C -0.524 176.991 177.584 -0.115 0.000 1.062 16 A CA 0.128 51.991 52.037 -0.290 0.000 0.686 16 A CB 1.932 20.464 19.000 -0.779 0.000 1.282 16 A HN 1.460 nan 8.150 nan 0.000 0.404 17 Q N 1.354 121.125 119.800 -0.049 0.000 2.316 17 Q HA 0.733 5.073 4.340 0.000 0.000 0.264 17 Q C -1.423 174.559 176.000 -0.031 0.000 0.987 17 Q CA -0.457 55.356 55.803 0.016 0.000 0.852 17 Q CB 1.082 29.894 28.738 0.124 0.000 1.287 17 Q HN 0.684 nan 8.270 nan 0.000 0.448 18 I N 1.697 122.245 120.570 -0.035 0.000 2.562 18 I HA 0.447 4.617 4.170 0.000 0.000 0.301 18 I C -0.230 175.894 176.117 0.012 0.000 1.003 18 I CA -0.605 60.681 61.300 -0.023 0.000 1.127 18 I CB 2.180 40.155 38.000 -0.041 0.000 1.304 18 I HN 0.488 nan 8.210 nan 0.000 0.446 19 S N 2.064 117.775 115.700 0.019 0.000 2.599 19 S HA 0.743 5.213 4.470 0.000 0.000 0.287 19 S C 0.348 174.966 174.600 0.031 0.000 1.105 19 S CA 0.308 58.527 58.200 0.031 0.000 0.899 19 S CB 1.723 64.943 63.200 0.033 0.000 1.100 19 S HN 1.068 nan 8.310 nan 0.000 0.482 20 G N 0.803 109.624 108.800 0.035 0.000 2.176 20 G HA2 -0.018 3.942 3.960 0.000 0.000 0.232 20 G HA3 -0.018 3.942 3.960 0.000 0.000 0.232 20 G C 0.126 175.050 174.900 0.039 0.000 0.986 20 G CA 0.110 45.231 45.100 0.035 0.000 0.643 20 G HN 1.268 nan 8.290 nan 0.000 0.522 21 A N -0.155 122.691 122.820 0.043 0.000 2.312 21 A HA 0.703 5.023 4.320 0.000 0.000 0.328 21 A C -0.330 177.287 177.584 0.054 0.000 1.158 21 A CA 0.302 52.370 52.037 0.051 0.000 0.821 21 A CB 1.308 20.340 19.000 0.053 0.000 1.170 21 A HN 0.494 nan 8.150 nan 0.000 0.490 22 D N 2.268 122.702 120.400 0.057 0.000 2.441 22 D HA 0.276 4.916 4.640 0.000 0.000 0.287 22 D C 0.350 176.688 176.300 0.063 0.000 1.198 22 D CA -0.296 53.738 54.000 0.056 0.000 0.894 22 D CB -0.116 40.712 40.800 0.048 0.000 1.070 22 D HN 0.371 nan 8.370 nan 0.000 0.499 23 L N 1.726 122.992 121.223 0.072 0.000 2.784 23 L HA 0.002 4.343 4.340 0.000 0.000 0.247 23 L C 1.766 178.680 176.870 0.073 0.000 1.162 23 L CA 0.987 55.876 54.840 0.082 0.000 0.881 23 L CB -0.942 41.171 42.059 0.090 0.000 1.032 23 L HN 0.383 nan 8.230 nan 0.000 0.446 24 T N -2.324 112.267 114.554 0.062 0.000 3.086 24 T HA 0.110 4.460 4.350 0.000 0.000 0.250 24 T C 0.661 175.389 174.700 0.047 0.000 1.074 24 T CA -0.519 61.614 62.100 0.055 0.000 0.988 24 T CB 0.022 68.920 68.868 0.050 0.000 0.988 24 T HN 0.542 nan 8.240 nan 0.000 0.530 25 R N -0.249 120.279 120.500 0.047 0.000 2.572 25 R HA 0.470 4.810 4.340 0.000 0.000 0.273 25 R C -3.445 172.878 176.300 0.038 0.000 1.168 25 R CA -1.689 54.433 56.100 0.037 0.000 1.021 25 R CB -0.237 30.081 30.300 0.031 0.000 1.249 25 R HN -0.111 nan 8.270 nan 0.000 0.423 26 P HA -0.183 nan 4.420 nan 0.000 0.264 26 P C -0.538 176.780 177.300 0.031 0.000 1.139 26 P CA 0.703 63.815 63.100 0.020 0.000 0.754 26 P CB 0.415 32.112 31.700 -0.004 0.000 0.737 27 L N 1.699 122.951 121.223 0.048 0.000 2.399 27 L HA 0.308 4.649 4.340 0.000 0.000 0.266 27 L C 1.258 178.158 176.870 0.049 0.000 1.114 27 L CA -0.650 54.232 54.840 0.070 0.000 0.804 27 L CB 0.872 43.012 42.059 0.134 0.000 1.146 27 L HN 0.439 nan 8.230 nan 0.000 0.451 28 S N -0.205 115.526 115.700 0.052 0.000 2.596 28 S HA 0.038 4.508 4.470 0.000 0.000 0.260 28 S C 0.428 175.064 174.600 0.059 0.000 1.336 28 S CA -0.301 57.922 58.200 0.037 0.000 0.993 28 S CB 0.793 64.015 63.200 0.037 0.000 0.923 28 S HN 0.657 nan 8.310 nan 0.000 0.567 29 D N 0.597 121.019 120.400 0.037 0.000 2.149 29 D HA -0.033 4.607 4.640 0.000 0.000 0.201 29 D C 1.701 178.063 176.300 0.103 0.000 0.972 29 D CA 1.371 55.404 54.000 0.055 0.000 0.835 29 D CB -0.440 40.366 40.800 0.010 0.000 0.966 29 D HN 0.692 nan 8.370 nan 0.000 0.476 30 N N -0.024 118.720 118.700 0.073 0.000 2.289 30 N HA -0.126 4.614 4.740 0.000 0.000 0.184 30 N C 1.672 177.235 175.510 0.088 0.000 1.016 30 N CA 0.591 53.686 53.050 0.074 0.000 0.872 30 N CB 0.128 38.645 38.487 0.049 0.000 0.973 30 N HN 0.257 nan 8.380 nan 0.000 0.433 31 Q N -0.076 119.781 119.800 0.096 0.000 2.062 31 Q HA -0.095 4.245 4.340 0.000 0.000 0.196 31 Q C 1.703 177.771 176.000 0.113 0.000 0.967 31 Q CA 0.823 56.682 55.803 0.094 0.000 0.832 31 Q CB -0.195 28.596 28.738 0.088 0.000 0.899 31 Q HN 0.384 nan 8.270 nan 0.000 0.442 32 F N 2.622 122.573 119.950 0.003 0.000 2.095 32 F HA -0.252 4.276 4.527 0.001 0.000 0.298 32 F C 2.429 178.235 175.800 0.011 0.000 1.104 32 F CA 1.654 59.637 58.000 -0.029 0.000 1.232 32 F CB 0.003 38.930 39.000 -0.123 0.000 0.987 32 F HN 0.052 nan 8.300 nan 0.000 0.475 33 E N 0.540 120.799 120.200 0.098 0.000 2.085 33 E HA -0.270 4.080 4.350 0.000 0.000 0.194 33 E C 2.030 178.714 176.600 0.141 0.000 0.994 33 E CA 1.822 58.279 56.400 0.095 0.000 0.801 33 E CB -0.403 29.412 29.700 0.191 0.000 0.743 33 E HN 0.648 nan 8.360 nan 0.000 0.453 34 Q N -0.157 119.703 119.800 0.100 0.000 2.119 34 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 34 Q C 2.335 178.359 176.000 0.040 0.000 0.972 34 Q CA 1.090 56.950 55.803 0.096 0.000 0.847 34 Q CB -0.086 28.692 28.738 0.067 0.000 0.903 34 Q HN 0.199 nan 8.270 nan 0.000 0.433 35 L N -0.209 120.993 121.223 -0.035 0.000 2.027 35 L HA -0.188 4.153 4.340 0.000 0.000 0.206 35 L C 2.168 178.975 176.870 -0.105 0.000 1.074 35 L CA 1.779 56.581 54.840 -0.063 0.000 0.745 35 L CB -0.854 41.172 42.059 -0.056 0.000 0.898 35 L HN 0.194 nan 8.230 nan 0.000 0.433 36 Y N -0.149 119.916 120.300 -0.392 0.000 2.128 36 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 36 Y C 2.610 178.354 175.900 -0.260 0.000 1.154 36 Y CA 2.414 60.291 58.100 -0.372 0.000 1.149 36 Y CB -0.481 37.557 38.460 -0.703 0.000 0.976 36 Y HN 0.446 nan 8.280 nan 0.000 0.505 37 H N -0.871 118.156 119.070 -0.072 0.000 2.389 37 H HA -0.002 4.554 4.556 0.000 0.000 0.299 37 H C 2.292 177.522 175.328 -0.163 0.000 1.081 37 H CA 1.047 57.020 56.048 -0.125 0.000 1.345 37 H CB -0.226 29.538 29.762 0.003 0.000 1.393 37 H HN 0.468 nan 8.280 nan 0.000 0.520 38 A N 0.390 123.217 122.820 0.010 0.000 1.902 38 A HA -0.159 4.162 4.320 0.000 0.000 0.217 38 A C 2.518 180.084 177.584 -0.029 0.000 1.181 38 A CA 1.689 53.757 52.037 0.050 0.000 0.623 38 A CB -0.853 18.191 19.000 0.074 0.000 0.818 38 A HN 0.239 nan 8.150 nan 0.000 0.443 39 V N -0.442 119.383 119.914 -0.149 0.000 2.295 39 V HA -0.243 3.877 4.120 0.000 0.000 0.246 39 V C 2.508 178.466 176.094 -0.228 0.000 1.049 39 V CA 1.960 64.135 62.300 -0.209 0.000 1.024 39 V CB -0.775 30.880 31.823 -0.280 0.000 0.648 39 V HN 0.482 nan 8.190 nan 0.000 0.447 40 L N -0.273 120.750 121.223 -0.333 0.000 2.083 40 L HA -0.115 4.226 4.340 0.000 0.000 0.209 40 L C 2.562 179.282 176.870 -0.251 0.000 1.083 40 L CA 1.967 56.620 54.840 -0.312 0.000 0.752 40 L CB -0.805 41.017 42.059 -0.396 0.000 0.899 40 L HN 0.268 nan 8.230 nan 0.000 0.433 41 R N -1.556 118.794 120.500 -0.250 0.000 2.093 41 R HA -0.104 4.236 4.340 0.000 0.000 0.224 41 R C 1.695 177.753 176.300 -0.404 0.000 1.101 41 R CA 1.340 57.238 56.100 -0.336 0.000 0.979 41 R CB -0.106 29.944 30.300 -0.418 0.000 0.877 41 R HN 0.452 nan 8.270 nan 0.000 0.441 42 H N -0.632 118.388 119.070 -0.083 0.000 2.622 42 H HA 0.220 4.776 4.556 0.000 0.000 0.269 42 H C 0.509 175.793 175.328 -0.074 0.000 0.977 42 H CA 0.438 56.446 56.048 -0.066 0.000 1.179 42 H CB 0.811 30.520 29.762 -0.088 0.000 1.458 42 H HN 0.261 nan 8.280 nan 0.000 0.531 43 Q N -1.272 118.518 119.800 -0.016 0.000 2.816 43 Q HA -0.198 4.142 4.340 0.000 0.000 0.176 43 Q C -0.236 175.716 176.000 -0.080 0.000 2.348 43 Q CA 1.475 57.275 55.803 -0.005 0.000 0.831 43 Q CB -1.112 27.667 28.738 0.068 0.000 0.775 43 Q HN 0.290 nan 8.270 nan 0.000 0.809 44 V N 0.362 120.149 119.914 -0.212 0.000 2.817 44 V HA 0.684 4.805 4.120 0.000 0.000 0.303 44 V C -1.318 174.348 176.094 -0.714 0.000 1.151 44 V CA -0.101 61.864 62.300 -0.558 0.000 0.929 44 V CB 2.130 33.358 31.823 -0.992 0.000 1.030 44 V HN 0.298 nan 8.190 nan 0.000 0.427 45 V N 3.569 122.952 119.914 -0.886 0.000 3.001 45 V HA 0.827 4.947 4.120 0.000 0.000 0.314 45 V C -1.247 174.098 176.094 -1.248 0.000 1.099 45 V CA -0.829 60.971 62.300 -0.834 0.000 0.989 45 V CB 2.044 33.629 31.823 -0.397 0.000 1.040 45 V HN 0.693 nan 8.190 nan 0.000 0.434 46 F N 2.269 121.908 119.950 -0.519 0.000 2.551 46 F HA 0.881 5.408 4.527 0.000 0.000 0.316 46 F C -0.626 174.951 175.800 -0.372 0.000 1.089 46 F CA -0.803 56.785 58.000 -0.688 0.000 0.915 46 F CB 2.039 40.136 39.000 -1.506 0.000 1.186 46 F HN 0.347 nan 8.300 nan 0.000 0.456 47 L N 3.474 124.663 121.223 -0.058 0.000 2.410 47 L HA 0.627 4.968 4.340 0.000 0.000 0.270 47 L C -0.385 176.562 176.870 0.127 0.000 0.983 47 L CA -0.686 54.176 54.840 0.036 0.000 0.822 47 L CB 2.054 44.127 42.059 0.024 0.000 1.285 47 L HN 0.529 nan 8.230 nan 0.000 0.409 48 R N 1.478 122.076 120.500 0.162 0.000 2.643 48 R HA 0.475 4.815 4.340 0.000 0.000 0.272 48 R C -0.918 175.468 176.300 0.143 0.000 0.995 48 R CA -0.917 55.305 56.100 0.203 0.000 1.032 48 R CB 0.903 31.339 30.300 0.227 0.000 1.126 48 R HN 0.659 nan 8.270 nan 0.000 0.505 49 D N 1.776 122.260 120.400 0.141 0.000 2.746 49 D HA -0.123 4.517 4.640 0.000 0.000 0.241 49 D C -0.697 175.659 176.300 0.093 0.000 1.140 49 D CA 0.926 54.989 54.000 0.104 0.000 0.707 49 D CB -0.340 40.511 40.800 0.084 0.000 1.034 49 D HN 0.407 nan 8.370 nan 0.000 0.423 50 Q N -0.482 119.380 119.800 0.102 0.000 2.849 50 Q HA 0.464 4.805 4.340 0.000 0.000 0.289 50 Q C -0.049 176.001 176.000 0.083 0.000 1.012 50 Q CA -0.404 55.452 55.803 0.090 0.000 0.899 50 Q CB 1.219 30.015 28.738 0.097 0.000 1.235 50 Q HN 0.407 nan 8.270 nan 0.000 0.457 51 A N 2.916 125.778 122.820 0.070 0.000 2.489 51 A HA 0.392 4.712 4.320 0.000 0.000 0.289 51 A C 0.411 178.031 177.584 0.060 0.000 1.216 51 A CA 0.021 52.093 52.037 0.060 0.000 0.883 51 A CB -0.742 18.288 19.000 0.050 0.000 1.110 51 A HN 0.651 nan 8.150 nan 0.000 0.523 52 I N 0.081 120.690 120.570 0.065 0.000 2.892 52 I HA 0.834 5.004 4.170 0.000 0.000 0.306 52 I C 0.161 176.326 176.117 0.080 0.000 1.078 52 I CA -0.733 60.610 61.300 0.071 0.000 1.032 52 I CB 2.465 40.513 38.000 0.081 0.000 1.229 52 I HN 0.434 nan 8.210 nan 0.000 0.435 53 T N 0.071 114.674 114.554 0.081 0.000 2.934 53 T HA 0.507 4.857 4.350 0.000 0.000 0.283 53 T C -2.047 172.716 174.700 0.104 0.000 1.005 53 T CA -1.880 60.275 62.100 0.093 0.000 1.041 53 T CB 1.522 70.431 68.868 0.069 0.000 1.042 53 T HN 0.478 nan 8.240 nan 0.000 0.505 54 P HA -0.162 nan 4.420 nan 0.000 0.217 54 P C 1.428 178.762 177.300 0.056 0.000 1.151 54 P CA 1.246 64.399 63.100 0.088 0.000 0.849 54 P CB 0.051 31.775 31.700 0.040 0.000 0.787 55 Q N -0.690 119.139 119.800 0.048 0.000 2.046 55 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 55 Q C 2.278 178.303 176.000 0.042 0.000 0.975 55 Q CA 1.492 57.316 55.803 0.034 0.000 0.836 55 Q CB -1.011 27.743 28.738 0.027 0.000 0.896 55 Q HN 0.385 nan 8.270 nan 0.000 0.428 56 Q N -0.034 119.797 119.800 0.051 0.000 2.226 56 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 56 Q C 2.089 178.130 176.000 0.068 0.000 0.975 56 Q CA 1.291 57.127 55.803 0.055 0.000 0.866 56 Q CB -0.043 28.730 28.738 0.059 0.000 0.915 56 Q HN 0.457 nan 8.270 nan 0.000 0.440 57 Q N 0.535 120.380 119.800 0.075 0.000 2.033 57 Q HA -0.137 4.203 4.340 0.000 0.000 0.196 57 Q C 2.195 178.239 176.000 0.074 0.000 0.970 57 Q CA 0.762 56.614 55.803 0.083 0.000 0.828 57 Q CB 0.017 28.811 28.738 0.095 0.000 0.895 57 Q HN 0.185 nan 8.270 nan 0.000 0.440 58 R N 0.051 120.585 120.500 0.057 0.000 2.117 58 R HA -0.186 4.154 4.340 0.000 0.000 0.243 58 R C 1.910 178.241 176.300 0.052 0.000 1.143 58 R CA 1.405 57.532 56.100 0.045 0.000 0.968 58 R CB -0.310 30.003 30.300 0.023 0.000 0.863 58 R HN 0.306 nan 8.270 nan 0.000 0.444 59 A N 1.233 124.082 122.820 0.048 0.000 1.898 59 A HA -0.145 4.175 4.320 0.000 0.000 0.216 59 A C 2.061 179.684 177.584 0.065 0.000 1.181 59 A CA 1.133 53.194 52.037 0.039 0.000 0.620 59 A CB -0.511 18.506 19.000 0.028 0.000 0.819 59 A HN 0.391 nan 8.150 nan 0.000 0.442 60 L N -0.342 120.945 121.223 0.107 0.000 2.093 60 L HA -0.005 4.336 4.340 0.000 0.000 0.208 60 L C 2.518 179.573 176.870 0.308 0.000 1.085 60 L CA 2.107 57.060 54.840 0.188 0.000 0.755 60 L CB -0.723 41.452 42.059 0.194 0.000 0.904 60 L HN 0.318 nan 8.230 nan 0.000 0.435 61 A N -1.183 121.773 122.820 0.227 0.000 1.897 61 A HA -0.179 4.141 4.320 0.000 0.000 0.215 61 A C 2.131 179.863 177.584 0.246 0.000 1.181 61 A CA 1.243 53.437 52.037 0.262 0.000 0.620 61 A CB -0.518 18.545 19.000 0.105 0.000 0.821 61 A HN 0.611 nan 8.150 nan 0.000 0.443 62 Q N -1.012 118.861 119.800 0.122 0.000 2.368 62 Q HA -0.204 4.136 4.340 0.000 0.000 0.210 62 Q C 2.044 178.052 176.000 0.014 0.000 0.982 62 Q CA 1.419 57.256 55.803 0.057 0.000 0.884 62 Q CB -0.164 28.581 28.738 0.010 0.000 0.933 62 Q HN 0.490 nan 8.270 nan 0.000 0.460 63 R N -0.208 120.293 120.500 0.001 0.000 2.236 63 R HA -0.035 4.305 4.340 0.000 0.000 0.208 63 R C 0.903 177.061 176.300 -0.237 0.000 1.036 63 R CA 1.055 56.996 56.100 -0.266 0.000 1.001 63 R CB -0.002 30.015 30.300 -0.471 0.000 0.896 63 R HN 0.193 nan 8.270 nan 0.000 0.464 64 F N -1.611 118.409 119.950 0.115 0.000 2.582 64 F HA 0.435 4.962 4.527 0.000 0.000 0.290 64 F C 1.328 177.176 175.800 0.079 0.000 1.115 64 F CA 0.914 59.029 58.000 0.193 0.000 1.445 64 F CB 0.770 39.882 39.000 0.186 0.000 1.126 64 F HN 0.189 nan 8.300 nan 0.000 0.574 65 G N -0.705 108.213 108.800 0.196 0.000 2.351 65 G HA2 0.082 4.043 3.960 0.000 0.000 0.279 65 G HA3 0.082 4.043 3.960 0.000 0.000 0.279 65 G C -1.463 173.480 174.900 0.073 0.000 1.297 65 G CA -1.046 44.116 45.100 0.103 0.000 0.886 65 G HN -0.241 nan 8.290 nan 0.000 0.493 66 E N 0.191 120.421 120.200 0.049 0.000 2.383 66 E HA 0.367 4.718 4.350 0.000 0.000 0.264 66 E C 0.045 176.676 176.600 0.052 0.000 1.050 66 E CA -0.045 56.378 56.400 0.037 0.000 0.896 66 E CB 1.170 30.886 29.700 0.026 0.000 0.982 66 E HN 0.404 nan 8.360 nan 0.000 0.424 67 L N 2.605 123.855 121.223 0.045 0.000 2.307 67 L HA 0.223 4.563 4.340 0.000 0.000 0.282 67 L C 0.832 177.747 176.870 0.076 0.000 1.051 67 L CA -0.539 54.335 54.840 0.057 0.000 0.804 67 L CB 0.788 42.868 42.059 0.035 0.000 1.197 67 L HN 0.395 nan 8.230 nan 0.000 0.431 68 H N 4.580 123.655 119.070 0.008 0.000 2.525 68 H HA 0.320 4.877 4.556 0.000 0.000 0.339 68 H C -0.942 174.408 175.328 0.037 0.000 1.109 68 H CA -0.690 55.361 56.048 0.006 0.000 1.352 68 H CB 1.553 31.312 29.762 -0.005 0.000 1.461 68 H HN 0.333 nan 8.280 nan 0.000 0.533 69 I N 5.533 125.735 120.570 -0.614 0.000 2.328 69 I HA 0.049 4.219 4.170 0.000 0.000 0.287 69 I C 0.748 176.531 176.117 -0.557 0.000 1.012 69 I CA -0.480 60.591 61.300 -0.381 0.000 1.195 69 I CB 0.430 38.292 38.000 -0.231 0.000 1.350 69 I HN 0.584 nan 8.210 nan 0.000 0.464 70 H N 8.642 127.589 119.070 -0.204 0.000 2.815 70 H HA 0.117 4.673 4.556 0.000 0.000 0.350 70 H C -1.625 173.674 175.328 -0.049 0.000 1.080 70 H CA -0.621 55.437 56.048 0.017 0.000 1.433 70 H CB 1.576 31.517 29.762 0.298 0.000 1.432 70 H HN 0.327 nan 8.280 nan 0.000 0.592 71 P HA -0.022 nan 4.420 nan 0.000 0.227 71 P C 0.968 178.212 177.300 -0.094 0.000 1.161 71 P CA 0.380 63.374 63.100 -0.176 0.000 0.788 71 P CB 0.790 32.234 31.700 -0.427 0.000 0.822 72 V N -3.176 116.801 119.914 0.106 0.000 2.996 72 V HA 0.093 4.213 4.120 0.000 0.000 0.235 72 V C 0.474 176.581 176.094 0.022 0.000 1.205 72 V CA 0.116 62.368 62.300 -0.081 0.000 1.225 72 V CB -0.748 30.842 31.823 -0.388 0.000 0.995 72 V HN -0.134 nan 8.190 nan 0.000 0.484 73 Y N 2.071 122.435 120.300 0.108 0.000 2.597 73 Y HA 0.303 4.853 4.550 0.000 0.000 0.336 73 Y C -1.767 174.176 175.900 0.072 0.000 1.216 73 Y CA -2.599 55.520 58.100 0.030 0.000 1.463 73 Y CB -0.859 37.517 38.460 -0.139 0.000 1.303 73 Y HN 0.191 nan 8.280 nan 0.000 0.576 74 P HA 0.128 nan 4.420 nan 0.000 0.273 74 P C -1.033 176.318 177.300 0.086 0.000 1.250 74 P CA -0.089 63.058 63.100 0.078 0.000 0.793 74 P CB 0.491 32.215 31.700 0.041 0.000 1.011 75 H N -1.262 117.839 119.070 0.051 0.000 2.812 75 H HA 0.782 5.339 4.556 0.000 0.000 0.355 75 H C -0.741 174.557 175.328 -0.050 0.000 1.207 75 H CA -1.478 54.571 56.048 0.002 0.000 1.217 75 H CB 0.235 30.002 29.762 0.008 0.000 1.874 75 H HN 0.416 nan 8.280 nan 0.000 0.581 76 A N 0.370 123.274 122.820 0.140 0.000 2.445 76 A HA 0.116 4.436 4.320 0.000 0.000 0.242 76 A C 0.313 178.018 177.584 0.202 0.000 1.075 76 A CA -0.292 51.742 52.037 -0.005 0.000 0.777 76 A CB -0.370 18.521 19.000 -0.183 0.000 1.013 76 A HN 0.860 nan 8.150 nan 0.000 0.493 77 E N 0.731 120.986 120.200 0.091 0.000 2.463 77 E HA 0.274 4.624 4.350 0.000 0.000 0.248 77 E C 1.256 177.922 176.600 0.110 0.000 1.106 77 E CA 1.031 57.498 56.400 0.112 0.000 0.946 77 E CB -0.445 29.294 29.700 0.065 0.000 0.971 77 E HN 1.299 nan 8.360 nan 0.000 0.478 78 G N 2.838 111.725 108.800 0.145 0.000 2.234 78 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 78 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 78 G C 0.098 174.980 174.900 -0.030 0.000 0.997 78 G CA 0.045 45.175 45.100 0.050 0.000 0.623 78 G HN 0.518 nan 8.290 nan 0.000 0.514 79 V N 2.552 122.442 119.914 -0.040 0.000 2.266 79 V HA 0.308 4.428 4.120 0.000 0.000 0.271 79 V C 0.883 176.829 176.094 -0.247 0.000 1.032 79 V CA -0.178 62.058 62.300 -0.106 0.000 0.806 79 V CB 1.150 32.949 31.823 -0.040 0.000 1.052 79 V HN 0.310 nan 8.190 nan 0.000 0.449 80 D N 3.079 123.215 120.400 -0.440 0.000 2.221 80 D HA -0.190 4.450 4.640 0.000 0.000 0.204 80 D C 1.900 178.082 176.300 -0.198 0.000 0.982 80 D CA 1.658 55.316 54.000 -0.569 0.000 0.857 80 D CB 0.444 41.008 40.800 -0.393 0.000 0.934 80 D HN 0.789 nan 8.370 nan 0.000 0.475 81 E N 0.721 120.853 120.200 -0.112 0.000 2.371 81 E HA -0.004 4.347 4.350 0.000 0.000 0.194 81 E C 1.126 177.735 176.600 0.015 0.000 1.012 81 E CA 0.297 56.678 56.400 -0.033 0.000 0.860 81 E CB 0.030 29.717 29.700 -0.022 0.000 0.811 81 E HN 0.082 nan 8.360 nan 0.000 0.502 82 I N 2.126 122.697 120.570 0.003 0.000 2.297 82 I HA 0.306 4.476 4.170 0.000 0.000 0.291 82 I C 0.424 176.557 176.117 0.026 0.000 1.033 82 I CA -1.296 60.009 61.300 0.008 0.000 1.253 82 I CB 0.753 38.724 38.000 -0.048 0.000 1.396 82 I HN 0.381 nan 8.210 nan 0.000 0.476 83 I N 5.334 125.942 120.570 0.063 0.000 2.472 83 I HA 0.508 4.678 4.170 0.000 0.000 0.290 83 I C -0.395 175.721 176.117 -0.002 0.000 1.016 83 I CA -0.526 60.820 61.300 0.077 0.000 1.348 83 I CB 1.488 39.563 38.000 0.125 0.000 1.417 83 I HN 0.067 nan 8.210 nan 0.000 0.521 84 V N 6.971 126.885 119.914 0.000 0.000 2.398 84 V HA 0.345 4.465 4.120 0.000 0.000 0.286 84 V C 0.164 176.269 176.094 0.018 0.000 1.026 84 V CA -0.505 61.821 62.300 0.045 0.000 0.868 84 V CB 1.414 33.260 31.823 0.039 0.000 0.982 84 V HN 0.580 nan 8.190 nan 0.000 0.443 85 L N 4.316 125.544 121.223 0.008 0.000 2.360 85 L HA 0.435 4.776 4.340 0.000 0.000 0.265 85 L C -0.394 176.464 176.870 -0.019 0.000 1.066 85 L CA -0.246 54.546 54.840 -0.081 0.000 0.929 85 L CB 0.866 42.830 42.059 -0.159 0.000 1.306 85 L HN 0.574 nan 8.230 nan 0.000 0.434 86 D N 1.702 122.108 120.400 0.010 0.000 2.428 86 D HA 0.149 4.789 4.640 0.000 0.000 0.221 86 D C -0.215 176.032 176.300 -0.088 0.000 1.123 86 D CA 0.098 54.116 54.000 0.029 0.000 0.869 86 D CB 1.221 42.085 40.800 0.108 0.000 1.032 86 D HN 0.189 nan 8.370 nan 0.000 0.506 87 T N 3.102 117.617 114.554 -0.065 0.000 2.895 87 T HA 0.730 5.080 4.350 0.000 0.000 0.283 87 T C -0.758 173.903 174.700 -0.063 0.000 1.014 87 T CA -0.158 61.860 62.100 -0.137 0.000 1.037 87 T CB 0.548 69.457 68.868 0.069 0.000 1.006 87 T HN 0.720 nan 8.240 nan 0.000 0.468 88 H N 1.286 120.408 119.070 0.085 0.000 2.848 88 H HA 0.392 4.948 4.556 0.000 0.000 0.257 88 H C 0.673 176.007 175.328 0.011 0.000 1.477 88 H CA -0.778 55.306 56.048 0.061 0.000 1.143 88 H CB -0.392 29.402 29.762 0.053 0.000 1.820 88 H HN 0.311 nan 8.280 nan 0.000 0.594 89 N N 0.145 119.016 118.700 0.284 0.000 2.061 89 N HA -0.144 4.596 4.740 0.000 0.000 0.193 89 N C 0.484 176.099 175.510 0.175 0.000 1.030 89 N CA 1.781 54.922 53.050 0.151 0.000 0.856 89 N CB -0.268 38.270 38.487 0.086 0.000 1.023 89 N HN 0.551 nan 8.380 nan 0.000 0.424 90 D N -0.033 120.589 120.400 0.371 0.000 2.317 90 D HA -0.049 4.591 4.640 0.000 0.000 0.211 90 D C 0.185 176.570 176.300 0.142 0.000 0.966 90 D CA 0.676 54.821 54.000 0.242 0.000 0.876 90 D CB -0.102 40.851 40.800 0.254 0.000 0.927 90 D HN 0.201 nan 8.370 nan 0.000 0.519 91 N N 0.328 119.007 118.700 -0.035 0.000 2.710 91 N HA 0.195 4.935 4.740 0.000 0.000 0.244 91 N C -2.968 172.397 175.510 -0.242 0.000 1.321 91 N CA -1.418 51.502 53.050 -0.218 0.000 0.758 91 N CB 1.384 39.661 38.487 -0.349 0.000 1.284 91 N HN -0.277 nan 8.380 nan 0.000 0.530 92 P HA 0.224 nan 4.420 nan 0.000 0.272 92 P C -2.540 174.687 177.300 -0.121 0.000 1.223 92 P CA -0.771 62.250 63.100 -0.130 0.000 0.784 92 P CB 0.157 31.789 31.700 -0.113 0.000 0.923 93 P HA 0.031 nan 4.420 nan 0.000 0.268 93 P C -0.023 177.199 177.300 -0.130 0.000 1.205 93 P CA 0.529 63.576 63.100 -0.088 0.000 0.771 93 P CB 0.279 31.934 31.700 -0.074 0.000 0.858 94 D N 0.265 120.589 120.400 -0.127 0.000 2.540 94 D HA 0.021 4.661 4.640 0.000 0.000 0.229 94 D C -0.092 176.037 176.300 -0.284 0.000 1.250 94 D CA 0.057 53.937 54.000 -0.201 0.000 0.817 94 D CB -0.331 40.359 40.800 -0.183 0.000 1.060 94 D HN 0.118 nan 8.370 nan 0.000 0.508 95 N N 1.787 120.340 118.700 -0.246 0.000 2.273 95 N HA 0.003 4.743 4.740 0.000 0.000 0.231 95 N C -0.187 175.060 175.510 -0.438 0.000 1.134 95 N CA 0.046 52.925 53.050 -0.285 0.000 0.856 95 N CB 0.629 39.071 38.487 -0.077 0.000 1.068 95 N HN 0.335 nan 8.380 nan 0.000 0.510 96 D N 0.783 120.858 120.400 -0.542 0.000 3.057 96 D HA 0.029 4.669 4.640 0.000 0.000 0.246 96 D C -0.311 175.333 176.300 -1.094 0.000 1.238 96 D CA -0.239 53.201 54.000 -0.933 0.000 0.949 96 D CB -0.471 40.036 40.800 -0.489 0.000 1.086 96 D HN 0.193 nan 8.370 nan 0.000 0.487 97 N N -0.960 117.103 118.700 -1.060 0.000 2.591 97 N HA 0.129 4.869 4.740 0.000 0.000 0.263 97 N C -1.426 173.874 175.510 -0.350 0.000 1.308 97 N CA -0.769 51.961 53.050 -0.532 0.000 0.837 97 N CB 0.262 38.554 38.487 -0.325 0.000 1.548 97 N HN -0.004 nan 8.380 nan 0.000 0.493 98 W N 2.161 123.484 121.300 0.039 0.000 2.485 98 W HA 0.258 4.918 4.660 0.001 0.000 0.315 98 W C 0.643 177.097 176.519 -0.109 0.000 1.304 98 W CA 0.255 57.594 57.345 -0.010 0.000 1.345 98 W CB 0.189 29.649 29.460 -0.000 0.000 1.368 98 W HN 0.421 nan 8.180 nan 0.000 0.497 99 H N 0.340 119.350 119.070 -0.100 0.000 2.977 99 H HA 0.629 5.185 4.556 0.000 0.000 0.350 99 H C -1.179 174.119 175.328 -0.050 0.000 1.238 99 H CA -1.210 54.768 56.048 -0.115 0.000 1.124 99 H CB 1.360 30.981 29.762 -0.235 0.000 1.866 99 H HN -0.020 nan 8.280 nan 0.000 0.550 100 T N 2.066 116.746 114.554 0.211 0.000 2.792 100 T HA 0.160 4.510 4.350 0.000 0.000 0.280 100 T C -0.559 174.453 174.700 0.520 0.000 0.990 100 T CA -0.748 61.529 62.100 0.296 0.000 0.960 100 T CB 0.982 69.959 68.868 0.181 0.000 0.939 100 T HN 0.418 nan 8.240 nan 0.000 0.439 101 D N 2.121 122.892 120.400 0.619 0.000 2.458 101 D HA 0.075 4.715 4.640 0.000 0.000 0.243 101 D C 0.807 177.272 176.300 0.276 0.000 1.146 101 D CA 0.184 54.565 54.000 0.634 0.000 0.877 101 D CB 0.620 41.817 40.800 0.661 0.000 1.176 101 D HN 0.449 nan 8.370 nan 0.000 0.461 102 V N 2.442 122.424 119.914 0.114 0.000 5.578 102 V HA -0.274 3.846 4.120 0.000 0.000 0.275 102 V C 1.735 177.325 176.094 -0.840 0.000 0.642 102 V CA 1.663 63.452 62.300 -0.851 0.000 0.613 102 V CB -2.279 29.093 31.823 -0.751 0.000 0.301 102 V HN 0.844 nan 8.190 nan 0.000 0.782 103 T N -2.675 111.575 114.554 -0.506 0.000 3.129 103 T HA 0.122 4.472 4.350 0.000 0.000 0.251 103 T C 0.758 175.389 174.700 -0.116 0.000 1.117 103 T CA 0.803 62.764 62.100 -0.231 0.000 1.034 103 T CB -0.344 68.507 68.868 -0.029 0.000 0.968 103 T HN 0.921 nan 8.240 nan 0.000 0.526 104 F N 1.856 121.701 119.950 -0.174 0.000 2.693 104 F HA 0.521 5.049 4.527 0.000 0.000 0.303 104 F C 0.230 176.005 175.800 -0.042 0.000 1.143 104 F CA -2.301 55.659 58.000 -0.068 0.000 1.389 104 F CB -0.930 37.977 39.000 -0.154 0.000 1.060 104 F HN 0.279 nan 8.300 nan 0.000 0.535 105 I N -3.243 117.236 120.570 -0.152 0.000 2.892 105 I HA 0.487 4.657 4.170 0.000 0.000 0.306 105 I C 0.755 176.897 176.117 0.042 0.000 1.078 105 I CA -0.962 60.286 61.300 -0.087 0.000 1.032 105 I CB 2.040 39.892 38.000 -0.247 0.000 1.229 105 I HN -0.121 nan 8.210 nan 0.000 0.435 106 E N 1.090 121.307 120.200 0.028 0.000 2.153 106 E HA -0.080 4.270 4.350 0.000 0.000 0.194 106 E C 0.044 176.714 176.600 0.116 0.000 0.988 106 E CA 1.332 57.785 56.400 0.088 0.000 0.811 106 E CB 0.059 29.777 29.700 0.029 0.000 0.746 106 E HN 0.653 nan 8.360 nan 0.000 0.466 107 T N 2.917 117.472 114.554 0.002 0.000 3.336 107 T HA 0.229 4.579 4.350 0.000 0.000 0.384 107 T C -2.601 172.019 174.700 -0.134 0.000 1.704 107 T CA -1.497 60.575 62.100 -0.048 0.000 1.334 107 T CB 1.082 69.926 68.868 -0.040 0.000 1.131 107 T HN -0.081 nan 8.240 nan 0.000 0.684 108 P HA 0.174 nan 4.420 nan 0.000 0.268 108 P C -2.536 174.672 177.300 -0.154 0.000 1.205 108 P CA -1.303 61.675 63.100 -0.203 0.000 0.771 108 P CB -0.199 31.410 31.700 -0.152 0.000 0.858 109 P HA -0.134 nan 4.420 nan 0.000 0.263 109 P C 0.369 177.630 177.300 -0.066 0.000 1.168 109 P CA 0.833 63.871 63.100 -0.103 0.000 0.759 109 P CB 0.282 31.939 31.700 -0.071 0.000 0.782 110 A N 3.115 125.890 122.820 -0.075 0.000 2.072 110 A HA 0.409 4.729 4.320 0.000 0.000 0.216 110 A C 1.042 178.559 177.584 -0.112 0.000 1.156 110 A CA 1.609 53.601 52.037 -0.076 0.000 0.701 110 A CB -0.505 18.473 19.000 -0.037 0.000 0.816 110 A HN 0.644 nan 8.150 nan 0.000 0.458 111 G N -3.069 105.612 108.800 -0.198 0.000 2.506 111 G HA2 0.654 4.614 3.960 0.000 0.000 0.292 111 G HA3 0.654 4.614 3.960 0.000 0.000 0.292 111 G C -1.269 173.278 174.900 -0.590 0.000 1.425 111 G CA 0.102 44.951 45.100 -0.418 0.000 0.788 111 G HN 1.119 nan 8.290 nan 0.000 0.490 112 A N -0.757 121.424 122.820 -1.065 0.000 2.594 112 A HA 0.865 5.186 4.320 0.000 0.000 0.291 112 A C -1.367 175.647 177.584 -0.951 0.000 1.105 112 A CA -0.626 50.800 52.037 -1.018 0.000 0.694 112 A CB 1.377 19.625 19.000 -1.253 0.000 1.291 112 A HN 0.963 nan 8.150 nan 0.000 0.410 113 I N 1.331 121.610 120.570 -0.485 0.000 2.468 113 I HA 0.347 4.518 4.170 0.000 0.000 0.284 113 I C -1.335 174.786 176.117 0.006 0.000 1.038 113 I CA -0.507 60.662 61.300 -0.218 0.000 1.083 113 I CB 1.639 39.556 38.000 -0.138 0.000 1.223 113 I HN 0.491 nan 8.210 nan 0.000 0.443 114 L N 6.517 127.862 121.223 0.204 0.000 2.307 114 L HA 0.836 5.176 4.340 0.000 0.000 0.284 114 L C -0.273 176.740 176.870 0.239 0.000 1.023 114 L CA -0.167 54.855 54.840 0.304 0.000 0.810 114 L CB 1.523 43.929 42.059 0.580 0.000 1.231 114 L HN 0.675 nan 8.230 nan 0.000 0.423 115 A N 4.380 127.282 122.820 0.136 0.000 2.343 115 A HA 0.855 5.176 4.320 0.000 0.000 0.316 115 A C -0.518 177.035 177.584 -0.052 0.000 1.104 115 A CA -0.282 51.810 52.037 0.091 0.000 0.768 115 A CB 1.154 20.207 19.000 0.089 0.000 1.213 115 A HN 0.964 nan 8.150 nan 0.000 0.456 116 A N 2.791 125.573 122.820 -0.063 0.000 2.350 116 A HA 0.517 4.837 4.320 0.000 0.000 0.293 116 A C 0.790 178.288 177.584 -0.143 0.000 1.231 116 A CA -0.440 51.479 52.037 -0.197 0.000 0.883 116 A CB 0.172 19.092 19.000 -0.134 0.000 1.133 116 A HN 0.732 nan 8.150 nan 0.000 0.533 117 K N 1.891 122.151 120.400 -0.234 0.000 2.020 117 K HA 0.103 4.424 4.320 0.000 0.000 0.206 117 K C 0.211 176.734 176.600 -0.128 0.000 1.038 117 K CA 1.194 57.351 56.287 -0.217 0.000 0.947 117 K CB -0.115 32.157 32.500 -0.380 0.000 0.744 117 K HN 0.809 nan 8.250 nan 0.000 0.442 118 E N 0.579 120.699 120.200 -0.133 0.000 2.266 118 E HA 0.501 4.851 4.350 0.000 0.000 0.268 118 E C -0.757 175.773 176.600 -0.116 0.000 0.879 118 E CA -0.425 55.922 56.400 -0.087 0.000 0.762 118 E CB 2.250 31.914 29.700 -0.060 0.000 1.199 118 E HN -0.024 nan 8.360 nan 0.000 0.422 119 L N 2.144 123.314 121.223 -0.089 0.000 2.350 119 L HA 0.566 4.907 4.340 0.000 0.000 0.260 119 L C -2.371 174.448 176.870 -0.084 0.000 1.015 119 L CA -2.192 52.577 54.840 -0.119 0.000 0.821 119 L CB 1.628 43.640 42.059 -0.078 0.000 1.370 119 L HN 0.325 nan 8.230 nan 0.000 0.416 120 P HA 0.142 nan 4.420 nan 0.000 0.274 120 P C 0.486 177.779 177.300 -0.011 0.000 1.256 120 P CA -0.529 62.547 63.100 -0.041 0.000 0.795 120 P CB 0.704 32.383 31.700 -0.035 0.000 1.038 121 S N -1.500 114.208 115.700 0.012 0.000 2.400 121 S HA -0.069 4.402 4.470 0.000 0.000 0.232 121 S C 0.885 175.492 174.600 0.012 0.000 1.025 121 S CA 1.511 59.718 58.200 0.012 0.000 0.993 121 S CB -0.631 62.579 63.200 0.017 0.000 0.808 121 S HN 0.686 nan 8.310 nan 0.000 0.478 122 T N -1.205 113.364 114.554 0.025 0.000 2.802 122 T HA 0.551 4.902 4.350 0.000 0.000 0.311 122 T C -0.307 174.429 174.700 0.060 0.000 1.405 122 T CA 0.431 62.548 62.100 0.028 0.000 1.016 122 T CB 0.991 69.872 68.868 0.022 0.000 1.352 122 T HN 1.554 nan 8.240 nan 0.000 0.498 123 G N 0.288 109.128 108.800 0.067 0.000 2.757 123 G HA2 0.377 4.338 3.960 0.000 0.000 0.638 123 G HA3 0.377 4.338 3.960 0.000 0.000 0.638 123 G C 0.840 175.816 174.900 0.127 0.000 1.344 123 G CA 0.760 45.934 45.100 0.123 0.000 0.855 123 G HN 2.357 nan 8.290 nan 0.000 0.537 124 G N -1.065 107.865 108.800 0.216 0.000 2.141 124 G HA2 -0.055 3.905 3.960 0.000 0.000 0.242 124 G HA3 -0.055 3.905 3.960 0.000 0.000 0.242 124 G C 0.171 175.256 174.900 0.308 0.000 0.982 124 G CA 1.085 46.277 45.100 0.153 0.000 0.662 124 G HN 1.449 nan 8.290 nan 0.000 0.527 125 D N 0.949 121.502 120.400 0.255 0.000 2.506 125 D HA 0.431 5.071 4.640 0.000 0.000 0.234 125 D C 0.699 177.158 176.300 0.265 0.000 1.143 125 D CA 1.179 55.309 54.000 0.216 0.000 0.871 125 D CB 0.665 41.509 40.800 0.073 0.000 1.190 125 D HN 0.143 nan 8.370 nan 0.000 0.459 126 T N 2.231 116.944 114.554 0.266 0.000 2.824 126 T HA 0.550 4.900 4.350 0.000 0.000 0.282 126 T C -0.385 174.299 174.700 -0.026 0.000 0.993 126 T CA -0.685 61.488 62.100 0.121 0.000 0.967 126 T CB 0.894 69.935 68.868 0.288 0.000 0.960 126 T HN 0.017 nan 8.240 nan 0.000 0.441 127 L N 2.236 123.336 121.223 -0.204 0.000 2.334 127 L HA 0.623 4.963 4.340 0.000 0.000 0.273 127 L C -0.707 176.091 176.870 -0.119 0.000 1.013 127 L CA -0.704 54.141 54.840 0.008 0.000 0.816 127 L CB 1.314 43.424 42.059 0.086 0.000 1.278 127 L HN 0.572 nan 8.230 nan 0.000 0.431 128 W N 0.980 122.444 121.300 0.272 0.000 2.739 128 W HA 0.514 5.175 4.660 0.000 0.000 0.331 128 W C -0.356 176.356 176.519 0.322 0.000 1.049 128 W CA -0.509 56.996 57.345 0.267 0.000 1.234 128 W CB 2.447 31.965 29.460 0.097 0.000 1.404 128 W HN 0.347 nan 8.180 nan 0.000 0.477 129 T N 1.510 116.353 114.554 0.483 0.000 2.856 129 T HA 0.291 4.641 4.350 0.000 0.000 0.283 129 T C -0.463 174.361 174.700 0.207 0.000 1.008 129 T CA -0.164 62.078 62.100 0.236 0.000 0.997 129 T CB 1.443 70.236 68.868 -0.126 0.000 0.992 129 T HN 0.309 nan 8.240 nan 0.000 0.454 130 S N 2.774 118.565 115.700 0.152 0.000 2.465 130 S HA 0.454 4.924 4.470 0.000 0.000 0.279 130 S C 1.520 176.100 174.600 -0.034 0.000 1.201 130 S CA -0.141 58.114 58.200 0.091 0.000 1.053 130 S CB 0.379 63.637 63.200 0.096 0.000 0.953 130 S HN 0.934 nan 8.310 nan 0.000 0.488 131 G N 4.755 113.582 108.800 0.045 0.000 2.421 131 G HA2 -0.046 3.914 3.960 0.000 0.000 0.217 131 G HA3 -0.046 3.914 3.960 0.000 0.000 0.217 131 G C 1.218 176.123 174.900 0.008 0.000 1.143 131 G CA 0.414 45.538 45.100 0.039 0.000 0.784 131 G HN 0.751 nan 8.290 nan 0.000 0.541 132 I N 1.297 121.871 120.570 0.006 0.000 2.113 132 I HA -0.167 4.003 4.170 0.000 0.000 0.238 132 I C 3.299 179.377 176.117 -0.064 0.000 1.070 132 I CA 1.091 62.391 61.300 -0.001 0.000 1.332 132 I CB -0.240 37.759 38.000 -0.001 0.000 1.044 132 I HN 0.233 nan 8.210 nan 0.000 0.402 133 A N 0.659 123.366 122.820 -0.188 0.000 1.940 133 A HA -0.196 4.125 4.320 0.000 0.000 0.219 133 A C 2.486 179.626 177.584 -0.740 0.000 1.176 133 A CA 1.958 53.759 52.037 -0.394 0.000 0.631 133 A CB -0.842 17.956 19.000 -0.337 0.000 0.814 133 A HN 0.473 nan 8.150 nan 0.000 0.446 134 A N -1.720 120.526 122.820 -0.955 0.000 1.969 134 A HA -0.076 4.244 4.320 0.000 0.000 0.218 134 A C 2.111 179.561 177.584 -0.223 0.000 1.169 134 A CA 1.551 52.907 52.037 -1.134 0.000 0.635 134 A CB -0.711 17.856 19.000 -0.722 0.000 0.810 134 A HN 0.765 nan 8.150 nan 0.000 0.445 135 Y N 1.077 121.267 120.300 -0.183 0.000 2.242 135 Y HA -0.141 4.410 4.550 0.001 0.000 0.291 135 Y C 2.201 178.090 175.900 -0.018 0.000 1.137 135 Y CA 1.864 59.944 58.100 -0.033 0.000 1.181 135 Y CB 0.019 38.473 38.460 -0.009 0.000 0.989 135 Y HN 0.386 nan 8.280 nan 0.000 0.527 136 E N 0.319 120.516 120.200 -0.006 0.000 2.150 136 E HA -0.157 4.193 4.350 0.000 0.000 0.193 136 E C 2.177 178.735 176.600 -0.071 0.000 0.985 136 E CA 1.044 57.416 56.400 -0.047 0.000 0.814 136 E CB -0.469 29.208 29.700 -0.040 0.000 0.752 136 E HN 0.570 nan 8.360 nan 0.000 0.466 137 A N 1.156 123.970 122.820 -0.010 0.000 2.206 137 A HA 0.079 4.399 4.320 0.000 0.000 0.211 137 A C 1.282 178.919 177.584 0.089 0.000 1.158 137 A CA 0.065 52.185 52.037 0.138 0.000 0.761 137 A CB -0.305 18.965 19.000 0.449 0.000 0.801 137 A HN 0.059 nan 8.150 nan 0.000 0.473 138 L N 1.186 122.377 121.223 -0.053 0.000 2.395 138 L HA 0.238 4.579 4.340 0.000 0.000 0.269 138 L C 0.960 177.755 176.870 -0.125 0.000 1.133 138 L CA -0.510 54.251 54.840 -0.132 0.000 0.812 138 L CB 1.160 43.114 42.059 -0.175 0.000 1.125 138 L HN 0.359 nan 8.230 nan 0.000 0.452 139 S N 0.779 116.409 115.700 -0.117 0.000 2.603 139 S HA 0.166 4.636 4.470 0.000 0.000 0.268 139 S C 1.199 175.793 174.600 -0.010 0.000 1.317 139 S CA -0.978 57.188 58.200 -0.056 0.000 1.012 139 S CB 1.523 64.691 63.200 -0.054 0.000 0.926 139 S HN 0.348 nan 8.310 nan 0.000 0.539 140 V N 2.423 122.334 119.914 -0.006 0.000 2.278 140 V HA -0.146 3.974 4.120 0.000 0.000 0.251 140 V C -0.586 175.528 176.094 0.033 0.000 1.062 140 V CA 2.203 64.506 62.300 0.006 0.000 1.038 140 V CB -2.060 29.772 31.823 0.015 0.000 0.646 140 V HN 0.744 nan 8.190 nan 0.000 0.447 141 P HA -0.148 nan 4.420 nan 0.000 0.215 141 P C 1.625 178.947 177.300 0.037 0.000 1.153 141 P CA 1.565 64.696 63.100 0.051 0.000 0.853 141 P CB -0.129 31.619 31.700 0.080 0.000 0.788 142 F N -0.560 119.322 119.950 -0.115 0.000 2.206 142 F HA -0.053 4.474 4.527 0.000 0.000 0.298 142 F C 2.395 178.134 175.800 -0.102 0.000 1.090 142 F CA 1.218 59.141 58.000 -0.129 0.000 1.323 142 F CB -0.608 38.286 39.000 -0.177 0.000 1.028 142 F HN -0.229 nan 8.300 nan 0.000 0.492 143 R N -0.134 120.393 120.500 0.045 0.000 2.083 143 R HA -0.206 4.134 4.340 0.000 0.000 0.237 143 R C 2.106 178.437 176.300 0.052 0.000 1.137 143 R CA 1.755 57.836 56.100 -0.031 0.000 0.951 143 R CB -0.543 29.678 30.300 -0.130 0.000 0.851 143 R HN 0.377 nan 8.270 nan 0.000 0.434 144 Q N 0.227 120.043 119.800 0.027 0.000 2.172 144 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 144 Q C 2.167 178.148 176.000 -0.031 0.000 0.964 144 Q CA 0.737 56.551 55.803 0.019 0.000 0.855 144 Q CB 0.010 28.757 28.738 0.015 0.000 0.918 144 Q HN 0.301 nan 8.270 nan 0.000 0.444 145 L N 0.448 121.621 121.223 -0.084 0.000 2.056 145 L HA -0.131 4.209 4.340 0.000 0.000 0.207 145 L C 1.760 178.564 176.870 -0.110 0.000 1.078 145 L CA 1.636 56.388 54.840 -0.146 0.000 0.749 145 L CB -0.222 41.647 42.059 -0.316 0.000 0.901 145 L HN 0.318 nan 8.230 nan 0.000 0.433 146 L N -0.517 120.665 121.223 -0.068 0.000 2.249 146 L HA 0.033 4.374 4.340 0.000 0.000 0.207 146 L C 1.268 178.090 176.870 -0.080 0.000 1.090 146 L CA -0.093 54.730 54.840 -0.030 0.000 0.802 146 L CB -0.305 41.788 42.059 0.057 0.000 0.947 146 L HN 0.050 nan 8.230 nan 0.000 0.453 147 S N 0.587 116.224 115.700 -0.105 0.000 2.509 147 S HA 0.311 4.781 4.470 0.000 0.000 0.287 147 S C 1.052 175.409 174.600 -0.405 0.000 1.248 147 S CA 0.739 58.707 58.200 -0.388 0.000 1.089 147 S CB 0.459 63.527 63.200 -0.219 0.000 0.900 147 S HN 0.600 nan 8.310 nan 0.000 0.496 148 G N 2.715 111.182 108.800 -0.554 0.000 2.238 148 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 148 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 148 G C 0.039 174.912 174.900 -0.046 0.000 0.996 148 G CA -0.451 44.546 45.100 -0.172 0.000 0.632 148 G HN 0.572 nan 8.290 nan 0.000 0.503 149 L N 0.481 121.670 121.223 -0.058 0.000 2.466 149 L HA 0.694 5.035 4.340 0.000 0.000 0.257 149 L C 1.056 177.960 176.870 0.056 0.000 1.189 149 L CA -0.521 54.322 54.840 0.005 0.000 0.813 149 L CB 0.559 42.616 42.059 -0.002 0.000 1.118 149 L HN 0.139 nan 8.230 nan 0.000 0.471 150 R N 0.524 121.072 120.500 0.080 0.000 2.750 150 R HA 0.814 5.155 4.340 0.000 0.000 0.281 150 R C -1.187 175.194 176.300 0.134 0.000 0.972 150 R CA -0.729 55.448 56.100 0.128 0.000 0.912 150 R CB 2.116 32.484 30.300 0.115 0.000 1.187 150 R HN 0.726 nan 8.270 nan 0.000 0.464 151 A N 1.258 124.200 122.820 0.202 0.000 2.454 151 A HA 0.405 4.725 4.320 0.000 0.000 0.302 151 A C -1.148 176.574 177.584 0.231 0.000 1.079 151 A CA -0.680 51.461 52.037 0.175 0.000 0.731 151 A CB 1.668 20.758 19.000 0.149 0.000 1.299 151 A HN 0.766 nan 8.150 nan 0.000 0.413 152 E N 1.109 121.395 120.200 0.143 0.000 2.227 152 E HA 0.321 4.672 4.350 0.000 0.000 0.282 152 E C -1.001 175.684 176.600 0.143 0.000 1.015 152 E CA -0.340 56.160 56.400 0.166 0.000 0.823 152 E CB 0.445 30.215 29.700 0.115 0.000 1.081 152 E HN 0.721 nan 8.360 nan 0.000 0.396 153 H N 3.749 122.931 119.070 0.186 0.000 2.511 153 H HA 0.178 4.734 4.556 0.000 0.000 0.328 153 H C -1.048 174.443 175.328 0.270 0.000 1.044 153 H CA -0.743 55.473 56.048 0.279 0.000 1.212 153 H CB 1.451 31.415 29.762 0.336 0.000 1.428 153 H HN 0.497 nan 8.280 nan 0.000 0.483 154 D N 3.395 124.028 120.400 0.387 0.000 2.408 154 D HA -0.022 4.618 4.640 0.000 0.000 0.243 154 D C 0.675 177.212 176.300 0.394 0.000 1.075 154 D CA -0.575 53.620 54.000 0.326 0.000 0.832 154 D CB 1.074 42.014 40.800 0.233 0.000 1.162 154 D HN 0.378 nan 8.370 nan 0.000 0.515 155 F N 4.941 124.938 119.950 0.078 0.000 2.161 155 F HA -0.139 4.388 4.527 0.000 0.000 0.300 155 F C 1.777 177.639 175.800 0.103 0.000 1.089 155 F CA 1.452 59.300 58.000 -0.253 0.000 1.282 155 F CB 0.214 38.750 39.000 -0.772 0.000 1.010 155 F HN 0.345 nan 8.300 nan 0.000 0.485 156 R N 0.296 120.812 120.500 0.026 0.000 2.285 156 R HA -0.121 4.219 4.340 0.000 0.000 0.213 156 R C 2.189 178.524 176.300 0.058 0.000 1.068 156 R CA 1.019 57.150 56.100 0.052 0.000 1.004 156 R CB -0.342 30.115 30.300 0.262 0.000 0.873 156 R HN 0.341 nan 8.270 nan 0.000 0.467 157 K N 0.087 120.542 120.400 0.092 0.000 2.155 157 K HA -0.006 4.314 4.320 0.000 0.000 0.203 157 K C 1.181 177.702 176.600 -0.131 0.000 1.052 157 K CA 1.155 57.458 56.287 0.027 0.000 0.948 157 K CB 0.219 32.757 32.500 0.063 0.000 0.728 157 K HN -0.029 nan 8.250 nan 0.000 0.448 158 S N -0.578 114.996 115.700 -0.211 0.000 2.539 158 S HA 0.216 4.686 4.470 0.000 0.000 0.221 158 S C -0.616 173.573 174.600 -0.684 0.000 0.987 158 S CA -0.362 57.533 58.200 -0.508 0.000 0.929 158 S CB 0.387 63.075 63.200 -0.853 0.000 0.832 158 S HN 0.152 nan 8.310 nan 0.000 0.492 159 F N 1.983 121.744 119.950 -0.315 0.000 2.710 159 F HA 0.388 4.916 4.527 0.000 0.000 0.345 159 F C -2.902 172.883 175.800 -0.025 0.000 1.362 159 F CA -2.226 55.633 58.000 -0.235 0.000 1.175 159 F CB 0.930 39.480 39.000 -0.751 0.000 1.561 159 F HN -0.107 nan 8.300 nan 0.000 0.593 160 P HA 0.030 nan 4.420 nan 0.000 0.269 160 P C 0.822 178.061 177.300 -0.103 0.000 1.209 160 P CA 0.030 63.097 63.100 -0.055 0.000 0.776 160 P CB 0.738 32.228 31.700 -0.351 0.000 0.876 161 E N 2.416 122.461 120.200 -0.258 0.000 2.110 161 E HA -0.281 4.069 4.350 0.000 0.000 0.193 161 E C 1.465 177.759 176.600 -0.510 0.000 0.988 161 E CA 1.289 57.087 56.400 -1.002 0.000 0.804 161 E CB -1.139 27.732 29.700 -1.382 0.000 0.745 161 E HN 0.580 nan 8.360 nan 0.000 0.458 162 Y N 1.910 122.060 120.300 -0.250 0.000 2.446 162 Y HA -0.105 4.446 4.550 0.000 0.000 0.287 162 Y C 1.919 177.711 175.900 -0.181 0.000 1.159 162 Y CA 1.290 59.271 58.100 -0.198 0.000 1.297 162 Y CB -0.325 38.050 38.460 -0.142 0.000 0.974 162 Y HN -0.053 nan 8.280 nan 0.000 0.557 163 K N -0.568 119.456 120.400 -0.627 0.000 2.262 163 K HA -0.025 4.295 4.320 0.000 0.000 0.200 163 K C -0.305 175.948 176.600 -0.579 0.000 1.049 163 K CA 0.491 56.420 56.287 -0.596 0.000 0.979 163 K CB -0.085 31.949 32.500 -0.776 0.000 0.773 163 K HN 0.428 nan 8.250 nan 0.000 0.474 164 Y N 1.426 121.624 120.300 -0.170 0.000 2.764 164 Y HA 0.235 4.785 4.550 0.000 0.000 0.350 164 Y C -0.005 175.891 175.900 -0.006 0.000 0.982 164 Y CA -0.562 57.523 58.100 -0.024 0.000 1.431 164 Y CB 0.504 39.056 38.460 0.153 0.000 1.326 164 Y HN 0.008 nan 8.280 nan 0.000 0.550 165 R N -1.125 119.387 120.500 0.020 0.000 2.635 165 R HA 0.270 4.610 4.340 0.000 0.000 0.393 165 R C 0.160 176.451 176.300 -0.014 0.000 1.070 165 R CA -0.396 55.712 56.100 0.013 0.000 1.118 165 R CB 0.182 30.378 30.300 -0.173 0.000 1.341 165 R HN -0.068 nan 8.270 nan 0.000 0.628 166 K N 0.691 121.095 120.400 0.007 0.000 2.152 166 K HA -0.033 4.287 4.320 0.000 0.000 0.206 166 K C 0.469 177.074 176.600 0.008 0.000 1.048 166 K CA 1.638 57.924 56.287 -0.002 0.000 0.933 166 K CB 0.043 32.547 32.500 0.007 0.000 0.721 166 K HN 0.392 nan 8.250 nan 0.000 0.447 167 T N -1.059 113.513 114.554 0.030 0.000 1.730 167 T HA 0.149 4.500 4.350 0.000 0.000 0.172 167 T C 0.798 175.527 174.700 0.049 0.000 0.692 167 T CA -0.566 61.554 62.100 0.033 0.000 1.059 167 T CB 0.816 69.711 68.868 0.044 0.000 3.166 167 T HN -0.037 nan 8.240 nan 0.000 0.409 168 E N 0.278 120.524 120.200 0.078 0.000 2.608 168 E HA 0.108 4.459 4.350 0.000 0.000 0.204 168 E C 0.630 177.308 176.600 0.130 0.000 0.884 168 E CA 0.167 56.634 56.400 0.112 0.000 1.533 168 E CB 0.531 30.278 29.700 0.078 0.000 1.559 168 E HN 0.532 nan 8.360 nan 0.000 0.864 169 E N 1.138 121.397 120.200 0.099 0.000 2.301 169 E HA -0.006 4.344 4.350 0.000 0.000 0.195 169 E C 0.935 177.602 176.600 0.113 0.000 1.171 169 E CA 0.244 56.699 56.400 0.092 0.000 1.142 169 E CB 0.285 30.026 29.700 0.067 0.000 1.218 169 E HN 0.211 nan 8.360 nan 0.000 0.448 170 E N -1.747 118.546 120.200 0.156 0.000 2.783 170 E HA -0.087 4.264 4.350 0.000 0.000 0.205 170 E C 1.378 178.147 176.600 0.281 0.000 0.955 170 E CA -0.027 56.493 56.400 0.201 0.000 1.594 170 E CB -0.103 29.713 29.700 0.193 0.000 1.686 170 E HN 0.294 nan 8.360 nan 0.000 0.902 171 H N 0.937 120.103 119.070 0.161 0.000 2.457 171 H HA -0.046 4.510 4.556 0.000 0.000 0.294 171 H C 1.950 177.441 175.328 0.270 0.000 1.064 171 H CA 2.225 58.377 56.048 0.173 0.000 1.330 171 H CB 0.356 30.150 29.762 0.054 0.000 1.395 171 H HN 0.097 nan 8.280 nan 0.000 0.541 172 Q N 0.688 120.572 119.800 0.141 0.000 2.033 172 Q HA -0.060 4.281 4.340 0.000 0.000 0.196 172 Q C 2.515 178.549 176.000 0.056 0.000 0.970 172 Q CA 1.665 57.508 55.803 0.066 0.000 0.828 172 Q CB -0.278 28.504 28.738 0.074 0.000 0.895 172 Q HN 0.405 nan 8.270 nan 0.000 0.440 173 R N -1.018 119.529 120.500 0.078 0.000 2.139 173 R HA -0.196 4.144 4.340 0.000 0.000 0.243 173 R C 1.921 178.225 176.300 0.005 0.000 1.145 173 R CA 1.638 57.757 56.100 0.033 0.000 0.976 173 R CB -0.604 29.730 30.300 0.058 0.000 0.866 173 R HN 0.516 nan 8.270 nan 0.000 0.449 174 W N 1.252 122.494 121.300 -0.096 0.000 2.354 174 W HA -0.169 4.491 4.660 0.000 0.000 0.315 174 W C 1.857 178.279 176.519 -0.162 0.000 1.206 174 W CA 1.677 58.946 57.345 -0.128 0.000 1.290 174 W CB -0.190 29.238 29.460 -0.053 0.000 1.152 174 W HN -0.051 nan 8.180 nan 0.000 0.489 175 R N 0.303 120.787 120.500 -0.026 0.000 2.170 175 R HA -0.187 4.153 4.340 0.000 0.000 0.242 175 R C 1.835 177.927 176.300 -0.347 0.000 1.145 175 R CA 1.867 57.831 56.100 -0.227 0.000 0.984 175 R CB -0.510 29.787 30.300 -0.006 0.000 0.869 175 R HN 0.428 nan 8.270 nan 0.000 0.455 176 E N 0.086 120.116 120.200 -0.283 0.000 2.371 176 E HA -0.019 4.331 4.350 0.000 0.000 0.194 176 E C 1.676 178.040 176.600 -0.395 0.000 1.012 176 E CA 0.653 56.893 56.400 -0.267 0.000 0.860 176 E CB 0.188 29.786 29.700 -0.171 0.000 0.811 176 E HN 0.365 nan 8.360 nan 0.000 0.502 177 A N 0.752 123.228 122.820 -0.574 0.000 2.081 177 A HA 0.012 4.332 4.320 0.000 0.000 0.214 177 A C 2.284 179.257 177.584 -1.018 0.000 1.158 177 A CA 0.333 51.890 52.037 -0.800 0.000 0.724 177 A CB 0.053 18.513 19.000 -0.900 0.000 0.826 177 A HN 0.070 nan 8.150 nan 0.000 0.463 178 V N -0.319 119.072 119.914 -0.871 0.000 2.379 178 V HA -0.110 4.010 4.120 0.000 0.000 0.243 178 V C 3.011 178.858 176.094 -0.411 0.000 1.035 178 V CA 1.586 63.489 62.300 -0.662 0.000 1.035 178 V CB -1.056 30.358 31.823 -0.681 0.000 0.673 178 V HN 0.536 nan 8.190 nan 0.000 0.457 179 A N 0.394 123.005 122.820 -0.348 0.000 1.883 179 A HA -0.249 4.071 4.320 0.000 0.000 0.217 179 A C 2.178 179.636 177.584 -0.209 0.000 1.186 179 A CA 2.027 53.932 52.037 -0.220 0.000 0.624 179 A CB -0.439 18.454 19.000 -0.179 0.000 0.822 179 A HN 0.573 nan 8.150 nan 0.000 0.444 180 K N -0.351 119.889 120.400 -0.266 0.000 2.486 180 K HA 0.036 4.356 4.320 0.000 0.000 0.194 180 K C -0.463 176.005 176.600 -0.220 0.000 1.033 180 K CA 0.437 56.591 56.287 -0.222 0.000 1.004 180 K CB 0.068 32.426 32.500 -0.235 0.000 0.798 180 K HN 0.336 nan 8.250 nan 0.000 0.495 181 N N 1.681 120.206 118.700 -0.291 0.000 2.750 181 N HA 0.168 4.908 4.740 0.000 0.000 0.253 181 N C -2.870 172.561 175.510 -0.131 0.000 1.408 181 N CA -0.949 51.971 53.050 -0.216 0.000 0.780 181 N CB 1.638 39.883 38.487 -0.404 0.000 1.191 181 N HN 0.041 nan 8.380 nan 0.000 0.511 182 P HA 0.360 nan 4.420 nan 0.000 0.282 182 P C -2.702 174.624 177.300 0.044 0.000 1.249 182 P CA -1.275 61.816 63.100 -0.016 0.000 0.806 182 P CB 0.412 32.097 31.700 -0.024 0.000 0.984 183 P HA 0.045 nan 4.420 nan 0.000 0.262 183 P C -0.230 177.112 177.300 0.070 0.000 1.182 183 P CA 0.726 63.891 63.100 0.109 0.000 0.761 183 P CB 0.148 31.913 31.700 0.107 0.000 0.795 184 L N 0.767 122.029 121.223 0.066 0.000 2.251 184 L HA 0.691 5.031 4.340 0.000 0.000 0.244 184 L C -1.368 175.477 176.870 -0.042 0.000 1.095 184 L CA -1.331 53.494 54.840 -0.024 0.000 0.910 184 L CB 1.232 43.226 42.059 -0.109 0.000 1.516 184 L HN 0.043 nan 8.230 nan 0.000 0.429 185 L N 0.563 121.711 121.223 -0.125 0.000 2.346 185 L HA 0.649 4.990 4.340 0.000 0.000 0.274 185 L C -0.953 175.809 176.870 -0.180 0.000 1.007 185 L CA -0.617 54.197 54.840 -0.044 0.000 0.818 185 L CB 1.691 43.772 42.059 0.038 0.000 1.284 185 L HN 0.535 nan 8.230 nan 0.000 0.424 186 H N 0.640 119.845 119.070 0.226 0.000 2.851 186 H HA 0.396 4.952 4.556 0.000 0.000 0.372 186 H C -2.495 172.992 175.328 0.265 0.000 1.158 186 H CA -2.054 54.115 56.048 0.200 0.000 1.159 186 H CB 2.345 32.191 29.762 0.141 0.000 1.757 186 H HN 0.267 nan 8.280 nan 0.000 0.546 187 P HA -0.054 nan 4.420 nan 0.000 0.269 187 P C 0.915 178.404 177.300 0.316 0.000 1.217 187 P CA -0.005 63.249 63.100 0.257 0.000 0.783 187 P CB 1.169 32.984 31.700 0.191 0.000 0.898 188 V N 1.117 121.150 119.914 0.199 0.000 2.426 188 V HA -0.040 4.080 4.120 0.000 0.000 0.242 188 V C 0.863 177.075 176.094 0.197 0.000 1.036 188 V CA 1.226 63.649 62.300 0.205 0.000 1.044 188 V CB -0.006 31.887 31.823 0.115 0.000 0.688 188 V HN 0.258 nan 8.190 nan 0.000 0.462 189 V N 2.156 122.112 119.914 0.070 0.000 2.318 189 V HA 0.374 4.495 4.120 0.000 0.000 0.271 189 V C 0.153 176.262 176.094 0.026 0.000 1.030 189 V CA -0.439 61.876 62.300 0.026 0.000 0.844 189 V CB 1.035 32.801 31.823 -0.095 0.000 1.015 189 V HN 0.348 nan 8.190 nan 0.000 0.460 190 R N 3.082 123.592 120.500 0.017 0.000 2.404 190 R HA 0.525 4.865 4.340 0.000 0.000 0.291 190 R C -0.336 175.841 176.300 -0.204 0.000 1.025 190 R CA -0.331 55.680 56.100 -0.148 0.000 0.991 190 R CB 1.157 31.213 30.300 -0.408 0.000 1.053 190 R HN 0.688 nan 8.270 nan 0.000 0.479 191 T N 3.575 117.923 114.554 -0.344 0.000 2.799 191 T HA 0.107 4.457 4.350 0.000 0.000 0.286 191 T C -0.396 174.026 174.700 -0.465 0.000 0.973 191 T CA -0.452 61.439 62.100 -0.348 0.000 1.035 191 T CB 0.624 69.279 68.868 -0.355 0.000 0.932 191 T HN 0.429 nan 8.240 nan 0.000 0.469 192 H N 4.526 123.422 119.070 -0.290 0.000 2.929 192 H HA 0.101 4.657 4.556 0.000 0.000 0.317 192 H C -1.802 173.430 175.328 -0.160 0.000 1.031 192 H CA -1.797 54.116 56.048 -0.225 0.000 1.466 192 H CB 1.397 31.082 29.762 -0.128 0.000 1.482 192 H HN 0.336 nan 8.280 nan 0.000 0.561 193 P HA -0.159 nan 4.420 nan 0.000 0.219 193 P C 1.170 178.606 177.300 0.226 0.000 1.146 193 P CA 0.800 63.967 63.100 0.112 0.000 0.808 193 P CB 0.570 32.294 31.700 0.040 0.000 0.779 194 V N -0.756 119.386 119.914 0.379 0.000 2.602 194 V HA -0.073 4.048 4.120 0.000 0.000 0.235 194 V C 2.491 178.661 176.094 0.128 0.000 1.087 194 V CA 1.666 64.113 62.300 0.246 0.000 1.117 194 V CB -1.336 30.637 31.823 0.249 0.000 0.820 194 V HN 0.154 nan 8.190 nan 0.000 0.490 195 S N 0.799 116.499 115.700 0.000 0.000 2.402 195 S HA 0.046 4.516 4.470 0.000 0.000 0.229 195 S C 1.868 176.462 174.600 -0.011 0.000 1.021 195 S CA 1.720 59.858 58.200 -0.102 0.000 0.974 195 S CB -0.050 62.958 63.200 -0.320 0.000 0.800 195 S HN 1.431 nan 8.310 nan 0.000 0.484 196 G N 1.063 109.895 108.800 0.054 0.000 2.225 196 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 196 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 196 G C 0.040 174.938 174.900 -0.004 0.000 0.988 196 G CA 0.297 45.418 45.100 0.036 0.000 0.625 196 G HN 0.657 nan 8.290 nan 0.000 0.527 197 K N 1.068 121.459 120.400 -0.015 0.000 2.436 197 K HA 0.330 4.651 4.320 0.000 0.000 0.275 197 K C 0.428 176.973 176.600 -0.091 0.000 0.999 197 K CA 0.035 56.295 56.287 -0.044 0.000 0.980 197 K CB 0.363 32.835 32.500 -0.047 0.000 0.919 197 K HN 0.213 nan 8.250 nan 0.000 0.484 198 Q N 0.891 120.570 119.800 -0.201 0.000 2.261 198 Q HA 0.454 4.794 4.340 0.000 0.000 0.252 198 Q C -0.628 175.108 176.000 -0.440 0.000 0.915 198 Q CA -0.288 55.268 55.803 -0.411 0.000 0.915 198 Q CB 1.849 30.101 28.738 -0.810 0.000 1.204 198 Q HN 0.682 nan 8.270 nan 0.000 0.421 199 A N 2.622 125.275 122.820 -0.278 0.000 2.515 199 A HA 0.570 4.890 4.320 0.000 0.000 0.298 199 A C -0.771 176.852 177.584 0.065 0.000 1.059 199 A CA -0.762 51.237 52.037 -0.065 0.000 0.698 199 A CB 1.080 20.095 19.000 0.026 0.000 1.289 199 A HN 0.679 nan 8.150 nan 0.000 0.404 200 L N 1.306 122.635 121.223 0.178 0.000 2.455 200 L HA 0.170 4.510 4.340 0.000 0.000 0.272 200 L C -0.396 176.648 176.870 0.290 0.000 1.174 200 L CA 0.397 55.376 54.840 0.232 0.000 0.869 200 L CB 0.233 42.414 42.059 0.203 0.000 1.130 200 L HN 0.739 nan 8.230 nan 0.000 0.474 201 F N 5.265 125.287 119.950 0.121 0.000 2.597 201 F HA 0.387 4.914 4.527 0.000 0.000 0.336 201 F C -0.312 175.642 175.800 0.256 0.000 1.432 201 F CA -0.720 57.366 58.000 0.144 0.000 1.120 201 F CB 0.598 39.641 39.000 0.072 0.000 1.253 201 F HN 0.099 nan 8.300 nan 0.000 0.546 202 V N 0.538 120.500 119.914 0.079 0.000 3.001 202 V HA 0.775 4.895 4.120 0.000 0.000 0.314 202 V C -1.217 174.959 176.094 0.136 0.000 1.099 202 V CA -0.896 61.480 62.300 0.127 0.000 0.989 202 V CB 2.004 33.948 31.823 0.202 0.000 1.040 202 V HN 0.522 nan 8.190 nan 0.000 0.434 203 N N -0.912 117.885 118.700 0.162 0.000 2.371 203 N HA 0.305 5.045 4.740 0.000 0.000 0.280 203 N C 0.198 175.644 175.510 -0.107 0.000 1.084 203 N CA -0.305 52.798 53.050 0.088 0.000 0.892 203 N CB 2.075 40.623 38.487 0.102 0.000 1.653 203 N HN 0.814 nan 8.380 nan 0.000 0.480 204 E N 1.851 121.733 120.200 -0.529 0.000 2.130 204 E HA -0.179 4.171 4.350 0.000 0.000 0.196 204 E C 1.662 177.985 176.600 -0.462 0.000 0.998 204 E CA 1.968 57.774 56.400 -0.991 0.000 0.806 204 E CB -0.493 28.643 29.700 -0.939 0.000 0.738 204 E HN 0.813 nan 8.360 nan 0.000 0.459 205 G N -0.612 107.978 108.800 -0.350 0.000 2.440 205 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 205 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 205 G C 1.008 175.468 174.900 -0.734 0.000 1.154 205 G CA 1.068 45.815 45.100 -0.589 0.000 0.767 205 G HN 0.305 nan 8.290 nan 0.000 0.552 206 F N -0.119 119.874 119.950 0.072 0.000 2.778 206 F HA 0.277 4.804 4.527 0.000 0.000 0.314 206 F C 1.021 176.844 175.800 0.038 0.000 1.073 206 F CA -0.451 57.634 58.000 0.141 0.000 1.218 206 F CB -0.134 39.085 39.000 0.366 0.000 1.037 206 F HN -0.230 nan 8.300 nan 0.000 0.594 207 T N 1.103 115.696 114.554 0.065 0.000 2.834 207 T HA 0.196 4.547 4.350 0.000 0.000 0.298 207 T C 1.369 176.143 174.700 0.124 0.000 0.966 207 T CA 0.671 62.727 62.100 -0.073 0.000 1.141 207 T CB 1.190 70.028 68.868 -0.050 0.000 0.905 207 T HN 0.342 nan 8.240 nan 0.000 0.535 208 T N 1.139 115.746 114.554 0.089 0.000 3.021 208 T HA 0.202 4.553 4.350 0.000 0.000 0.245 208 T C 0.674 175.432 174.700 0.096 0.000 1.028 208 T CA -0.298 61.872 62.100 0.118 0.000 1.139 208 T CB 0.194 69.129 68.868 0.112 0.000 0.884 208 T HN 0.793 nan 8.240 nan 0.000 0.457 209 R N -0.135 120.405 120.500 0.066 0.000 2.753 209 R HA 0.512 4.852 4.340 0.000 0.000 0.272 209 R C -2.033 174.290 176.300 0.039 0.000 1.034 209 R CA -0.998 55.127 56.100 0.042 0.000 0.869 209 R CB 0.425 30.752 30.300 0.046 0.000 1.264 209 R HN 0.163 nan 8.270 nan 0.000 0.481 210 I N 3.117 123.701 120.570 0.024 0.000 2.315 210 I HA 0.124 4.295 4.170 0.000 0.000 0.291 210 I C 1.797 177.933 176.117 0.032 0.000 1.006 210 I CA -0.781 60.538 61.300 0.033 0.000 1.265 210 I CB 1.940 39.948 38.000 0.013 0.000 1.387 210 I HN 0.663 nan 8.210 nan 0.000 0.475 211 V N 1.442 121.383 119.914 0.045 0.000 2.591 211 V HA -0.096 4.025 4.120 0.000 0.000 0.249 211 V C 1.208 177.318 176.094 0.028 0.000 1.053 211 V CA 1.201 63.525 62.300 0.039 0.000 1.068 211 V CB -0.425 31.428 31.823 0.049 0.000 0.689 211 V HN 0.690 nan 8.190 nan 0.000 0.462 212 D N 1.626 122.041 120.400 0.025 0.000 2.338 212 D HA 0.140 4.780 4.640 0.000 0.000 0.239 212 D C 0.678 176.977 176.300 -0.001 0.000 1.095 212 D CA 1.083 55.091 54.000 0.014 0.000 0.888 212 D CB 0.575 41.385 40.800 0.015 0.000 0.899 212 D HN 0.673 nan 8.370 nan 0.000 0.525 213 V N -2.910 117.002 119.914 -0.003 0.000 3.160 213 V HA 0.537 4.657 4.120 0.000 0.000 0.310 213 V C 0.272 176.361 176.094 -0.008 0.000 1.181 213 V CA -1.155 61.136 62.300 -0.015 0.000 1.047 213 V CB 1.655 33.459 31.823 -0.031 0.000 1.068 213 V HN 0.018 nan 8.190 nan 0.000 0.441 214 S N -0.281 115.411 115.700 -0.012 0.000 2.596 214 S HA 0.179 4.649 4.470 0.000 0.000 0.260 214 S C 1.012 175.611 174.600 -0.002 0.000 1.336 214 S CA 0.816 59.013 58.200 -0.005 0.000 0.993 214 S CB 0.740 63.935 63.200 -0.007 0.000 0.923 214 S HN 1.144 nan 8.310 nan 0.000 0.567 215 E N 1.051 121.255 120.200 0.005 0.000 2.017 215 E HA -0.205 4.145 4.350 0.000 0.000 0.193 215 E C 1.646 178.248 176.600 0.005 0.000 0.997 215 E CA 1.142 57.548 56.400 0.010 0.000 0.804 215 E CB -0.171 29.539 29.700 0.016 0.000 0.757 215 E HN 0.571 nan 8.360 nan 0.000 0.448 216 K N 0.698 121.100 120.400 0.003 0.000 2.044 216 K HA -0.194 4.126 4.320 0.000 0.000 0.210 216 K C 2.097 178.693 176.600 -0.007 0.000 1.049 216 K CA 1.623 57.911 56.287 0.001 0.000 0.927 216 K CB -0.378 32.122 32.500 0.000 0.000 0.713 216 K HN 0.328 nan 8.250 nan 0.000 0.443 217 E N 0.376 120.567 120.200 -0.015 0.000 2.058 217 E HA -0.169 4.182 4.350 0.000 0.000 0.194 217 E C 2.123 178.706 176.600 -0.029 0.000 0.997 217 E CA 1.402 57.785 56.400 -0.028 0.000 0.801 217 E CB -0.132 29.546 29.700 -0.037 0.000 0.746 217 E HN 0.184 nan 8.360 nan 0.000 0.450 218 S N 0.412 116.098 115.700 -0.023 0.000 2.359 218 S HA -0.257 4.213 4.470 0.000 0.000 0.224 218 S C 1.809 176.386 174.600 -0.039 0.000 1.035 218 S CA 1.685 59.869 58.200 -0.027 0.000 1.018 218 S CB -0.152 63.041 63.200 -0.010 0.000 0.876 218 S HN 0.223 nan 8.310 nan 0.000 0.448 219 E N 0.678 120.866 120.200 -0.020 0.000 2.058 219 E HA -0.116 4.234 4.350 0.000 0.000 0.194 219 E C 2.451 179.039 176.600 -0.020 0.000 0.997 219 E CA 1.179 57.569 56.400 -0.017 0.000 0.801 219 E CB -0.393 29.312 29.700 0.008 0.000 0.746 219 E HN 0.627 nan 8.360 nan 0.000 0.450 220 A N 0.996 123.814 122.820 -0.003 0.000 1.883 220 A HA -0.199 4.121 4.320 0.000 0.000 0.217 220 A C 2.199 179.813 177.584 0.049 0.000 1.186 220 A CA 1.314 53.363 52.037 0.021 0.000 0.624 220 A CB -0.703 18.304 19.000 0.011 0.000 0.822 220 A HN 0.145 nan 8.150 nan 0.000 0.444 221 L N -0.860 120.374 121.223 0.019 0.000 2.056 221 L HA -0.121 4.220 4.340 0.000 0.000 0.207 221 L C 2.537 179.410 176.870 0.004 0.000 1.078 221 L CA 0.914 55.798 54.840 0.074 0.000 0.749 221 L CB -0.543 41.523 42.059 0.012 0.000 0.901 221 L HN 0.348 nan 8.230 nan 0.000 0.433 222 L N -0.223 120.881 121.223 -0.198 0.000 2.131 222 L HA -0.175 4.165 4.340 0.000 0.000 0.210 222 L C 3.061 179.528 176.870 -0.672 0.000 1.092 222 L CA 1.241 55.703 54.840 -0.631 0.000 0.759 222 L CB -0.872 40.747 42.059 -0.734 0.000 0.903 222 L HN 0.377 nan 8.230 nan 0.000 0.435 223 S N 0.076 115.639 115.700 -0.228 0.000 2.383 223 S HA -0.238 4.232 4.470 0.000 0.000 0.227 223 S C 1.910 176.534 174.600 0.041 0.000 1.026 223 S CA 1.341 59.517 58.200 -0.040 0.000 0.981 223 S CB -0.476 nan 63.200 nan 0.000 0.818 223 S HN 0.358 nan 8.310 nan 0.000 0.472 224 F N 1.685 121.608 119.950 -0.046 0.000 2.128 224 F HA 0.117 4.644 4.527 0.000 0.000 0.295 224 F C 1.786 177.609 175.800 0.040 0.000 1.100 224 F CA 0.881 58.886 58.000 0.008 0.000 1.260 224 F CB -0.315 38.702 39.000 0.029 0.000 1.009 224 F HN 0.180 nan 8.300 nan 0.000 0.476 225 L N -0.857 120.206 121.223 -0.266 0.000 2.056 225 L HA -0.184 4.156 4.340 0.000 0.000 0.207 225 L C 2.436 179.287 176.870 -0.031 0.000 1.078 225 L CA 0.775 55.465 54.840 -0.251 0.000 0.749 225 L CB -0.848 41.182 42.059 -0.049 0.000 0.901 225 L HN 0.093 nan 8.230 nan 0.000 0.433 226 F N 0.302 120.210 119.950 -0.071 0.000 2.269 226 F HA -0.147 4.380 4.527 0.000 0.000 0.301 226 F C 2.426 178.160 175.800 -0.110 0.000 1.082 226 F CA 0.825 58.792 58.000 -0.055 0.000 1.360 226 F CB -1.098 37.908 39.000 0.010 0.000 1.041 226 F HN 0.047 nan 8.300 nan 0.000 0.512 227 A N -1.605 121.238 122.820 0.039 0.000 2.014 227 A HA -0.057 4.263 4.320 0.000 0.000 0.210 227 A C 1.941 179.444 177.584 -0.136 0.000 1.188 227 A CA 0.766 52.776 52.037 -0.044 0.000 0.731 227 A CB -0.881 18.110 19.000 -0.015 0.000 0.858 227 A HN 0.377 nan 8.150 nan 0.000 0.464 228 H N 1.463 120.316 119.070 -0.361 0.000 2.321 228 H HA -0.143 4.413 4.556 0.000 0.000 0.300 228 H C 1.633 176.901 175.328 -0.099 0.000 1.087 228 H CA 2.173 58.004 56.048 -0.361 0.000 1.319 228 H CB -0.339 28.986 29.762 -0.728 0.000 1.379 228 H HN 0.497 nan 8.280 nan 0.000 0.501 229 I N -0.160 120.305 120.570 -0.175 0.000 3.241 229 I HA -0.034 4.136 4.170 0.000 0.000 0.280 229 I C 1.764 177.638 176.117 -0.406 0.000 1.320 229 I CA 1.455 62.626 61.300 -0.216 0.000 1.413 229 I CB -0.952 36.919 38.000 -0.215 0.000 1.060 229 I HN 0.362 nan 8.210 nan 0.000 0.500 230 T N -2.831 111.455 114.554 -0.446 0.000 3.129 230 T HA 0.180 4.530 4.350 0.000 0.000 0.251 230 T C 0.833 175.339 174.700 -0.323 0.000 1.117 230 T CA -0.343 61.449 62.100 -0.515 0.000 1.034 230 T CB -0.435 68.231 68.868 -0.336 0.000 0.968 230 T HN 0.324 nan 8.240 nan 0.000 0.526 231 K N 2.455 122.637 120.400 -0.364 0.000 2.524 231 K HA 0.066 4.387 4.320 0.000 0.000 0.279 231 K C -1.773 174.591 176.600 -0.393 0.000 0.993 231 K CA -1.211 54.779 56.287 -0.496 0.000 1.030 231 K CB 0.743 32.613 32.500 -1.049 0.000 0.891 231 K HN 0.035 nan 8.250 nan 0.000 0.488 232 P HA -0.225 nan 4.420 nan 0.000 0.215 232 P C 0.656 177.895 177.300 -0.101 0.000 1.153 232 P CA 1.231 64.250 63.100 -0.135 0.000 0.853 232 P CB 0.161 31.801 31.700 -0.100 0.000 0.788 233 E N -1.137 118.950 120.200 -0.189 0.000 2.463 233 E HA -0.130 4.221 4.350 0.000 0.000 0.201 233 E C 0.933 177.678 176.600 0.242 0.000 1.045 233 E CA 0.972 57.369 56.400 -0.005 0.000 0.872 233 E CB -0.960 28.754 29.700 0.023 0.000 0.797 233 E HN 0.291 nan 8.360 nan 0.000 0.538 234 F N 1.262 121.245 119.950 0.055 0.000 2.765 234 F HA 0.267 4.794 4.527 0.000 0.000 0.302 234 F C 1.007 176.858 175.800 0.085 0.000 1.111 234 F CA -0.241 57.783 58.000 0.040 0.000 1.359 234 F CB -0.093 38.839 39.000 -0.113 0.000 1.097 234 F HN -0.062 nan 8.300 nan 0.000 0.577 235 Q N -0.894 119.064 119.800 0.262 0.000 2.486 235 Q HA 0.693 5.033 4.340 0.000 0.000 0.274 235 Q C -1.236 174.915 176.000 0.251 0.000 1.076 235 Q CA -1.036 54.923 55.803 0.260 0.000 0.872 235 Q CB 3.070 31.948 28.738 0.233 0.000 1.383 235 Q HN -0.113 nan 8.270 nan 0.000 0.478 236 V N -0.010 120.089 119.914 0.308 0.000 2.808 236 V HA 0.620 4.741 4.120 0.000 0.000 0.308 236 V C -1.823 174.468 176.094 0.329 0.000 1.099 236 V CA -0.557 61.916 62.300 0.288 0.000 0.920 236 V CB 2.126 34.147 31.823 0.329 0.000 1.014 236 V HN 0.714 nan 8.190 nan 0.000 0.425 237 R N 5.937 126.562 120.500 0.209 0.000 2.534 237 R HA 0.491 4.831 4.340 0.000 0.000 0.301 237 R C -1.757 174.578 176.300 0.059 0.000 0.961 237 R CA -0.649 55.545 56.100 0.156 0.000 0.871 237 R CB 1.537 31.876 30.300 0.065 0.000 1.170 237 R HN 0.831 nan 8.270 nan 0.000 0.446 238 W N 6.125 127.281 121.300 -0.240 0.000 2.656 238 W HA 0.403 5.063 4.660 0.000 0.000 0.327 238 W C -1.220 174.973 176.519 -0.543 0.000 1.041 238 W CA -1.035 55.953 57.345 -0.595 0.000 1.229 238 W CB 1.613 30.437 29.460 -1.060 0.000 1.397 238 W HN 0.527 nan 8.180 nan 0.000 0.479 239 R N 5.200 125.030 120.500 -1.116 0.000 2.229 239 R HA 0.249 4.589 4.340 0.000 0.000 0.332 239 R C -0.939 174.843 176.300 -0.864 0.000 0.989 239 R CA -0.383 55.288 56.100 -0.715 0.000 0.842 239 R CB 0.638 30.645 30.300 -0.488 0.000 1.119 239 R HN 0.409 nan 8.270 nan 0.000 0.456 240 W N 3.157 124.300 121.300 -0.263 0.000 2.190 240 W HA 0.205 4.865 4.660 0.001 0.000 0.330 240 W C 0.280 176.761 176.519 -0.063 0.000 1.299 240 W CA -0.105 57.212 57.345 -0.047 0.000 1.215 240 W CB 0.673 30.189 29.460 0.093 0.000 1.147 240 W HN 0.312 nan 8.180 nan 0.000 0.563 241 Q N 2.596 122.584 119.800 0.313 0.000 2.372 241 Q HA 0.314 4.655 4.340 0.000 0.000 0.273 241 Q C -2.379 173.751 176.000 0.216 0.000 1.078 241 Q CA -2.371 53.536 55.803 0.174 0.000 0.806 241 Q CB 2.229 31.032 28.738 0.108 0.000 1.332 241 Q HN 0.012 nan 8.270 nan 0.000 0.435 242 P HA -0.108 nan 4.420 nan 0.000 0.261 242 P C -0.724 176.648 177.300 0.121 0.000 1.173 242 P CA 0.689 63.846 63.100 0.095 0.000 0.760 242 P CB 0.303 32.033 31.700 0.050 0.000 0.783 243 N N -0.411 118.357 118.700 0.113 0.000 2.869 243 N HA -0.135 4.605 4.740 0.000 0.000 0.249 243 N C -0.499 175.126 175.510 0.192 0.000 1.104 243 N CA 0.872 53.994 53.050 0.120 0.000 0.760 243 N CB -1.626 36.917 38.487 0.093 0.000 1.108 243 N HN 0.466 nan 8.380 nan 0.000 0.555 244 D N 0.446 121.027 120.400 0.302 0.000 2.344 244 D HA 0.425 5.066 4.640 0.000 0.000 0.244 244 D C 0.713 177.234 176.300 0.368 0.000 1.134 244 D CA 0.176 54.430 54.000 0.423 0.000 0.930 244 D CB 0.846 42.114 40.800 0.781 0.000 1.175 244 D HN 0.041 nan 8.370 nan 0.000 0.437 245 I N 0.836 121.577 120.570 0.285 0.000 2.582 245 I HA 0.511 4.681 4.170 0.000 0.000 0.292 245 I C -0.642 175.555 176.117 0.134 0.000 1.066 245 I CA -0.804 60.621 61.300 0.209 0.000 1.053 245 I CB 1.434 39.500 38.000 0.110 0.000 1.241 245 I HN 0.309 nan 8.210 nan 0.000 0.421 246 A N 7.789 130.715 122.820 0.178 0.000 2.353 246 A HA 0.847 5.167 4.320 0.000 0.000 0.299 246 A C -0.911 176.676 177.584 0.004 0.000 1.089 246 A CA -0.424 51.596 52.037 -0.029 0.000 0.736 246 A CB 1.041 20.177 19.000 0.227 0.000 1.195 246 A HN 0.570 nan 8.150 nan 0.000 0.447 247 I N 2.214 122.634 120.570 -0.250 0.000 2.433 247 I HA 0.658 4.828 4.170 0.000 0.000 0.292 247 I C -0.617 175.347 176.117 -0.256 0.000 1.001 247 I CA -0.440 60.691 61.300 -0.281 0.000 1.119 247 I CB 1.606 39.402 38.000 -0.341 0.000 1.289 247 I HN 0.916 nan 8.210 nan 0.000 0.438 248 W N 4.729 125.794 121.300 -0.391 0.000 3.083 248 W HA 0.516 5.176 4.660 0.000 0.000 0.333 248 W C -1.378 175.022 176.519 -0.198 0.000 1.217 248 W CA -0.927 56.202 57.345 -0.360 0.000 1.170 248 W CB 0.575 29.798 29.460 -0.395 0.000 1.437 248 W HN 0.262 nan 8.180 nan 0.000 0.557 249 D N 2.110 122.565 120.400 0.092 0.000 2.411 249 D HA 0.042 4.683 4.640 0.000 0.000 0.225 249 D C 0.413 176.867 176.300 0.257 0.000 1.156 249 D CA 0.079 54.116 54.000 0.061 0.000 0.874 249 D CB 0.507 41.353 40.800 0.077 0.000 1.034 249 D HN 0.624 nan 8.370 nan 0.000 0.502 250 N N 2.894 121.710 118.700 0.193 0.000 2.609 250 N HA -0.056 4.684 4.740 0.000 0.000 0.190 250 N C 1.304 176.996 175.510 0.303 0.000 1.157 250 N CA 0.632 53.901 53.050 0.365 0.000 0.918 250 N CB 0.186 38.825 38.487 0.254 0.000 0.978 250 N HN 0.328 nan 8.380 nan 0.000 0.448 251 R N -1.007 119.580 120.500 0.145 0.000 2.200 251 R HA 0.065 4.406 4.340 0.000 0.000 0.208 251 R C 0.885 177.254 176.300 0.116 0.000 1.033 251 R CA 1.141 57.245 56.100 0.007 0.000 1.000 251 R CB 0.384 30.511 30.300 -0.289 0.000 0.906 251 R HN 0.233 nan 8.270 nan 0.000 0.462 252 V N -2.694 117.351 119.914 0.219 0.000 3.172 252 V HA 0.278 4.399 4.120 0.000 0.000 0.343 252 V C -0.141 176.115 176.094 0.269 0.000 1.429 252 V CA -0.332 62.112 62.300 0.240 0.000 1.149 252 V CB 0.295 32.230 31.823 0.188 0.000 1.106 252 V HN 0.157 nan 8.190 nan 0.000 0.526 253 T N -2.489 112.270 114.554 0.341 0.000 2.864 253 T HA 0.790 5.140 4.350 0.000 0.000 0.289 253 T C -0.891 174.026 174.700 0.361 0.000 1.082 253 T CA -0.581 61.730 62.100 0.352 0.000 1.009 253 T CB 2.866 71.998 68.868 0.441 0.000 1.234 253 T HN 0.400 nan 8.240 nan 0.000 0.526 254 Q N 0.212 120.220 119.800 0.346 0.000 2.416 254 Q HA 0.475 4.815 4.340 0.000 0.000 0.281 254 Q C -1.265 174.896 176.000 0.269 0.000 1.067 254 Q CA -1.084 54.884 55.803 0.276 0.000 0.809 254 Q CB 2.315 31.217 28.738 0.274 0.000 1.418 254 Q HN 0.935 nan 8.270 nan 0.000 0.411 255 H N -0.568 118.349 119.070 -0.255 0.000 2.946 255 H HA 0.543 5.100 4.556 0.000 0.000 0.365 255 H C -1.848 173.038 175.328 -0.738 0.000 1.197 255 H CA -0.827 54.808 56.048 -0.688 0.000 1.131 255 H CB 1.555 30.401 29.762 -1.526 0.000 1.849 255 H HN 0.713 nan 8.280 nan 0.000 0.555 256 Y N 0.714 120.435 120.300 -0.965 0.000 2.396 256 Y HA 0.565 5.115 4.550 0.001 0.000 0.332 256 Y C -1.473 174.084 175.900 -0.571 0.000 1.034 256 Y CA -0.658 56.853 58.100 -0.982 0.000 1.057 256 Y CB 1.761 39.130 38.460 -1.817 0.000 1.220 256 Y HN 0.993 nan 8.280 nan 0.000 0.440 257 A N 5.474 128.068 122.820 -0.377 0.000 2.256 257 A HA 0.452 4.772 4.320 0.000 0.000 0.317 257 A C -0.755 176.773 177.584 -0.094 0.000 1.318 257 A CA -0.834 51.132 52.037 -0.118 0.000 0.894 257 A CB 0.041 19.006 19.000 -0.059 0.000 1.165 257 A HN 0.765 nan 8.150 nan 0.000 0.525 258 N N 1.567 120.338 118.700 0.119 0.000 2.454 258 N HA 0.261 5.001 4.740 0.000 0.000 0.260 258 N C 0.135 175.736 175.510 0.151 0.000 1.218 258 N CA 0.596 53.745 53.050 0.165 0.000 0.904 258 N CB 1.135 39.738 38.487 0.193 0.000 1.065 258 N HN 0.693 nan 8.380 nan 0.000 0.462 259 A N 2.244 125.070 122.820 0.011 0.000 3.000 259 A HA 0.224 4.545 4.320 0.000 0.000 0.315 259 A C -0.214 177.260 177.584 -0.183 0.000 1.434 259 A CA -0.585 51.360 52.037 -0.154 0.000 1.108 259 A CB -0.336 18.547 19.000 -0.196 0.000 1.171 259 A HN 0.626 nan 8.150 nan 0.000 0.524 260 D N -0.659 119.665 120.400 -0.127 0.000 2.865 260 D HA 0.076 4.716 4.640 0.000 0.000 0.347 260 D C -0.207 176.102 176.300 0.015 0.000 1.498 260 D CA -0.060 53.910 54.000 -0.051 0.000 0.787 260 D CB -1.018 39.813 40.800 0.053 0.000 1.190 260 D HN 0.537 nan 8.370 nan 0.000 0.445 261 Y N -2.019 118.280 120.300 -0.001 0.000 2.540 261 Y HA 0.443 4.993 4.550 0.000 0.000 0.257 261 Y C 0.418 176.321 175.900 0.004 0.000 1.090 261 Y CA -0.983 57.119 58.100 0.003 0.000 1.242 261 Y CB 0.102 38.565 38.460 0.006 0.000 1.325 261 Y HN -0.179 nan 8.280 nan 0.000 0.544 262 L N 4.340 125.392 121.223 -0.284 0.000 2.499 262 L HA 0.083 4.423 4.340 0.000 0.000 0.281 262 L C -0.965 175.890 176.870 -0.025 0.000 1.234 262 L CA -1.058 53.715 54.840 -0.112 0.000 0.839 262 L CB 0.533 42.487 42.059 -0.175 0.000 1.104 262 L HN 0.113 nan 8.230 nan 0.000 0.500 263 P HA 0.009 nan 4.420 nan 0.000 0.253 263 P C -0.040 177.313 177.300 0.088 0.000 1.281 263 P CA 0.176 63.297 63.100 0.036 0.000 0.792 263 P CB 0.402 32.116 31.700 0.024 0.000 1.193 264 Q N 0.605 120.481 119.800 0.128 0.000 2.492 264 Q HA 0.198 4.539 4.340 0.000 0.000 0.238 264 Q C 0.339 176.478 176.000 0.231 0.000 1.045 264 Q CA -0.012 55.886 55.803 0.158 0.000 0.934 264 Q CB 0.938 29.771 28.738 0.159 0.000 1.276 264 Q HN 0.083 nan 8.270 nan 0.000 0.521 265 R N 0.683 121.278 120.500 0.158 0.000 2.532 265 R HA 0.470 4.810 4.340 0.000 0.000 0.295 265 R C -1.034 175.295 176.300 0.048 0.000 0.968 265 R CA -0.490 55.708 56.100 0.164 0.000 0.916 265 R CB 1.142 31.519 30.300 0.129 0.000 1.124 265 R HN 0.547 nan 8.270 nan 0.000 0.463 266 R N 4.502 125.011 120.500 0.016 0.000 2.574 266 R HA 0.445 4.786 4.340 0.000 0.000 0.288 266 R C -1.467 174.770 176.300 -0.104 0.000 1.004 266 R CA -0.512 55.486 56.100 -0.170 0.000 0.895 266 R CB 1.259 31.260 30.300 -0.499 0.000 1.191 266 R HN 0.563 nan 8.270 nan 0.000 0.444 267 I N 5.561 126.047 120.570 -0.139 0.000 2.468 267 I HA 0.386 4.556 4.170 0.000 0.000 0.285 267 I C -0.736 175.264 176.117 -0.195 0.000 1.039 267 I CA -0.773 60.460 61.300 -0.110 0.000 1.074 267 I CB 1.849 39.806 38.000 -0.070 0.000 1.228 267 I HN 0.406 nan 8.210 nan 0.000 0.436 268 M N 4.818 124.336 119.600 -0.137 0.000 2.535 268 M HA 0.497 4.978 4.480 0.000 0.000 0.314 268 M C -0.729 175.624 176.300 0.089 0.000 1.153 268 M CA -0.513 54.701 55.300 -0.143 0.000 0.924 268 M CB 1.617 34.112 32.600 -0.174 0.000 1.710 268 M HN 0.491 nan 8.290 nan 0.000 0.451 269 H N 0.720 119.772 119.070 -0.029 0.000 2.489 269 H HA 0.588 5.144 4.556 0.000 0.000 0.343 269 H C -0.736 174.617 175.328 0.042 0.000 1.086 269 H CA -0.789 55.266 56.048 0.011 0.000 1.198 269 H CB 2.677 32.455 29.762 0.026 0.000 1.490 269 H HN 0.468 nan 8.280 nan 0.000 0.504 270 R N 2.264 122.860 120.500 0.160 0.000 2.561 270 R HA 0.634 4.974 4.340 0.000 0.000 0.297 270 R C -1.516 174.838 176.300 0.089 0.000 0.969 270 R CA -0.758 55.420 56.100 0.131 0.000 0.879 270 R CB 1.536 31.934 30.300 0.164 0.000 1.178 270 R HN 0.677 nan 8.270 nan 0.000 0.445 271 A N 2.522 125.368 122.820 0.043 0.000 2.305 271 A HA 0.567 4.888 4.320 0.000 0.000 0.322 271 A C -0.803 176.770 177.584 -0.018 0.000 1.187 271 A CA -0.440 51.611 52.037 0.022 0.000 0.825 271 A CB 1.550 20.554 19.000 0.007 0.000 1.164 271 A HN 0.661 nan 8.150 nan 0.000 0.498 272 T N 2.622 117.196 114.554 0.033 0.000 2.809 272 T HA 0.490 4.841 4.350 0.000 0.000 0.284 272 T C -0.563 174.150 174.700 0.023 0.000 0.992 272 T CA 0.017 62.134 62.100 0.028 0.000 0.957 272 T CB 0.578 69.553 68.868 0.179 0.000 0.942 272 T HN 0.386 nan 8.240 nan 0.000 0.439 273 I N 3.682 124.221 120.570 -0.051 0.000 2.297 273 I HA 0.260 4.430 4.170 0.000 0.000 0.291 273 I C 0.356 176.466 176.117 -0.011 0.000 1.033 273 I CA -0.414 60.878 61.300 -0.013 0.000 1.253 273 I CB 0.607 38.589 38.000 -0.030 0.000 1.396 273 I HN 0.459 nan 8.210 nan 0.000 0.476 274 L N 5.578 126.815 121.223 0.023 0.000 2.514 274 L HA 0.163 4.503 4.340 0.000 0.000 0.280 274 L C 1.190 178.050 176.870 -0.016 0.000 1.223 274 L CA 0.333 55.170 54.840 -0.006 0.000 0.864 274 L CB 0.060 42.134 42.059 0.026 0.000 1.118 274 L HN 0.818 nan 8.230 nan 0.000 0.494 275 G N 1.573 110.343 108.800 -0.049 0.000 2.940 275 G HA2 0.477 4.437 3.960 0.000 0.000 0.164 275 G HA3 0.477 4.437 3.960 0.000 0.000 0.164 275 G C -1.171 173.706 174.900 -0.037 0.000 1.326 275 G CA -0.224 44.848 45.100 -0.046 0.000 1.020 275 G HN 0.667 nan 8.290 nan 0.000 0.586 276 D N -1.278 119.094 120.400 -0.047 0.000 2.566 276 D HA 0.391 5.032 4.640 0.000 0.000 0.254 276 D C -0.642 175.645 176.300 -0.022 0.000 1.090 276 D CA -1.071 52.919 54.000 -0.017 0.000 1.034 276 D CB 1.365 42.174 40.800 0.014 0.000 1.434 276 D HN 0.178 nan 8.370 nan 0.000 0.509 277 K N 0.392 120.807 120.400 0.025 0.000 2.466 277 K HA 0.219 4.539 4.320 0.000 0.000 0.278 277 K C -2.389 174.249 176.600 0.064 0.000 1.048 277 K CA -0.756 55.567 56.287 0.059 0.000 1.088 277 K CB -0.209 32.342 32.500 0.084 0.000 0.884 277 K HN 0.194 nan 8.250 nan 0.000 0.478 278 P HA 0.159 nan 4.420 nan 0.000 0.271 278 P C -1.153 176.163 177.300 0.026 0.000 1.216 278 P CA -0.104 62.875 63.100 -0.201 0.000 0.776 278 P CB 0.378 31.825 31.700 -0.420 0.000 0.881 279 F N 1.475 121.371 119.950 -0.090 0.000 2.685 279 F HA 0.702 5.229 4.527 0.000 0.000 0.315 279 F C -2.100 173.724 175.800 0.041 0.000 1.126 279 F CA -1.523 56.476 58.000 -0.002 0.000 0.950 279 F CB 1.103 40.088 39.000 -0.024 0.000 1.360 279 F HN 0.224 nan 8.300 nan 0.000 0.469 280 Y N 2.257 122.690 120.300 0.221 0.000 2.391 280 Y HA 0.691 5.241 4.550 0.000 0.000 0.341 280 Y C -1.209 174.859 175.900 0.280 0.000 0.965 280 Y CA -1.297 56.868 58.100 0.109 0.000 1.067 280 Y CB 1.502 39.999 38.460 0.062 0.000 1.199 280 Y HN 0.968 nan 8.280 nan 0.000 0.450 281 R N 5.304 125.409 120.500 -0.658 0.000 2.510 281 R HA 0.773 5.114 4.340 0.000 0.000 0.294 281 R C -1.114 174.820 176.300 -0.610 0.000 1.056 281 R CA -0.452 55.358 56.100 -0.483 0.000 0.918 281 R CB 1.157 31.458 30.300 0.001 0.000 1.187 281 R HN 0.910 nan 8.270 nan 0.000 0.437 282 A N 0.000 122.497 122.820 -0.539 0.000 2.254 282 A HA 0.000 4.320 4.320 0.000 0.000 0.244 282 A CA 0.000 51.905 52.037 -0.220 0.000 0.836 282 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486