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 2r29_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYSKY DPKFQGKATI TADTSSNAAY LQLSSLTSED TAVYFcARDY DATA SEQUENCE EGFAYWGQGT LVTVSSAKTT PPSVYPLAPG AAAATSSSVT LGcLVKGYFP DATA SEQUENCE EPVTLTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVTSST WPSQTITcNV DATA SEQUENCE AHPASSTKVD KKIEPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.580 176.600 -0.034 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 2 V N 0.506 120.363 119.914 -0.095 0.000 2.924 2 V HA 0.708 4.824 4.120 -0.006 0.000 0.300 2 V C -1.353 174.629 176.094 -0.188 0.000 1.227 2 V CA -0.608 61.626 62.300 -0.109 0.000 0.954 2 V CB 1.636 33.256 31.823 -0.339 0.000 1.055 2 V HN 0.565 nan 8.190 nan 0.000 0.429 3 Q N 2.636 122.455 119.800 0.032 0.000 2.967 3 Q HA 0.302 4.638 4.340 -0.006 0.000 0.237 3 Q C -2.145 173.934 176.000 0.130 0.000 0.993 3 Q CA -0.702 55.151 55.803 0.084 0.000 0.888 3 Q CB 1.544 30.298 28.738 0.026 0.000 2.137 3 Q HN 0.699 nan 8.270 nan 0.000 0.539 4 L N 1.724 123.061 121.223 0.190 0.000 2.325 4 L HA 0.498 4.834 4.340 -0.006 0.000 0.279 4 L C -0.255 176.688 176.870 0.121 0.000 1.054 4 L CA -0.474 54.453 54.840 0.145 0.000 0.804 4 L CB 1.224 43.394 42.059 0.184 0.000 1.200 4 L HN 0.483 nan 8.230 nan 0.000 0.436 5 Q N 3.021 122.874 119.800 0.087 0.000 2.464 5 Q HA 0.324 4.660 4.340 -0.006 0.000 0.256 5 Q C -1.171 174.894 176.000 0.109 0.000 1.020 5 Q CA -0.441 55.416 55.803 0.090 0.000 0.716 5 Q CB 1.957 30.727 28.738 0.053 0.000 1.230 5 Q HN 0.528 nan 8.270 nan 0.000 0.494 6 Q N 0.540 120.426 119.800 0.144 0.000 2.443 6 Q HA 0.329 4.666 4.340 -0.006 0.000 0.232 6 Q C -0.252 175.819 176.000 0.119 0.000 1.026 6 Q CA -0.046 55.871 55.803 0.190 0.000 0.924 6 Q CB 0.843 29.733 28.738 0.254 0.000 1.256 6 Q HN 0.351 nan 8.270 nan 0.000 0.519 7 S N -0.020 115.742 115.700 0.103 0.000 2.541 7 S HA 0.527 4.993 4.470 -0.006 0.000 0.283 7 S C 0.473 175.065 174.600 -0.013 0.000 1.196 7 S CA 0.162 58.378 58.200 0.026 0.000 1.062 7 S CB 1.096 64.291 63.200 -0.009 0.000 1.009 7 S HN 0.865 nan 8.310 nan 0.000 0.502 8 G N 2.410 111.189 108.800 -0.035 0.000 2.629 8 G HA2 0.040 3.996 3.960 -0.006 0.000 0.335 8 G HA3 0.040 3.996 3.960 -0.006 0.000 0.335 8 G C 0.024 174.873 174.900 -0.085 0.000 1.347 8 G CA 0.297 45.357 45.100 -0.067 0.000 0.979 8 G HN 1.899 nan 8.290 nan 0.000 0.534 9 A N -1.317 121.433 122.820 -0.117 0.000 2.171 9 A HA 0.594 4.910 4.320 -0.006 0.000 0.303 9 A C -0.596 176.890 177.584 -0.163 0.000 1.009 9 A CA 0.584 52.536 52.037 -0.142 0.000 1.015 9 A CB 0.325 19.226 19.000 -0.165 0.000 1.372 9 A HN 0.785 nan 8.150 nan 0.000 0.355 10 E N 0.428 120.539 120.200 -0.149 0.000 2.249 10 E HA 0.694 5.040 4.350 -0.006 0.000 0.263 10 E C -0.977 175.540 176.600 -0.138 0.000 0.950 10 E CA -1.025 55.292 56.400 -0.139 0.000 0.827 10 E CB 2.461 32.087 29.700 -0.123 0.000 1.220 10 E HN 0.651 nan 8.360 nan 0.000 0.411 11 L N 1.752 122.910 121.223 -0.108 0.000 2.325 11 L HA 0.456 4.792 4.340 -0.006 0.000 0.281 11 L C -1.364 175.479 176.870 -0.045 0.000 1.004 11 L CA -0.683 54.105 54.840 -0.087 0.000 0.823 11 L CB 1.468 43.493 42.059 -0.056 0.000 1.236 11 L HN 0.352 nan 8.230 nan 0.000 0.415 12 V N 2.045 121.935 119.914 -0.041 0.000 2.735 12 V HA 0.573 4.689 4.120 -0.006 0.000 0.310 12 V C -0.166 175.931 176.094 0.005 0.000 1.061 12 V CA -1.080 61.204 62.300 -0.026 0.000 0.913 12 V CB 1.346 33.133 31.823 -0.059 0.000 1.005 12 V HN 0.862 nan 8.190 nan 0.000 0.428 13 K N 3.599 124.008 120.400 0.014 0.000 2.382 13 K HA 0.334 4.651 4.320 -0.006 0.000 0.275 13 K C -2.451 174.158 176.600 0.015 0.000 1.009 13 K CA -1.194 55.109 56.287 0.027 0.000 0.970 13 K CB 0.669 33.182 32.500 0.022 0.000 0.934 13 K HN 0.526 nan 8.250 nan 0.000 0.479 14 P HA 0.020 nan 4.420 nan 0.000 0.266 14 P C -0.520 176.783 177.300 0.006 0.000 1.195 14 P CA 0.792 63.902 63.100 0.017 0.000 0.768 14 P CB 0.708 32.423 31.700 0.026 0.000 0.838 15 G N 1.150 109.949 108.800 -0.002 0.000 2.291 15 G HA2 0.101 4.057 3.960 -0.006 0.000 0.271 15 G HA3 0.101 4.057 3.960 -0.006 0.000 0.271 15 G C -0.009 174.882 174.900 -0.015 0.000 1.099 15 G CA -0.097 44.999 45.100 -0.007 0.000 0.919 15 G HN 0.799 nan 8.290 nan 0.000 0.496 16 A N -1.331 121.474 122.820 -0.025 0.000 2.583 16 A HA 0.993 5.309 4.320 -0.006 0.000 0.289 16 A C -0.056 177.495 177.584 -0.054 0.000 1.151 16 A CA 0.439 52.455 52.037 -0.035 0.000 0.695 16 A CB 1.400 20.381 19.000 -0.032 0.000 1.290 16 A HN 1.843 nan 8.150 nan 0.000 0.419 17 S N -0.906 114.755 115.700 -0.065 0.000 2.607 17 S HA 0.783 5.250 4.470 -0.006 0.000 0.303 17 S C -0.530 174.001 174.600 -0.114 0.000 1.086 17 S CA 0.102 58.248 58.200 -0.091 0.000 0.995 17 S CB 1.273 64.425 63.200 -0.081 0.000 1.084 17 S HN 2.080 nan 8.310 nan 0.000 0.507 18 V N 1.365 121.185 119.914 -0.158 0.000 2.864 18 V HA 0.745 4.862 4.120 -0.006 0.000 0.314 18 V C -0.746 175.224 176.094 -0.207 0.000 1.073 18 V CA -0.941 61.247 62.300 -0.186 0.000 0.956 18 V CB 1.688 33.367 31.823 -0.240 0.000 1.023 18 V HN 0.974 nan 8.190 nan 0.000 0.435 19 K N 3.976 124.254 120.400 -0.204 0.000 2.624 19 K HA 0.506 4.822 4.320 -0.006 0.000 0.200 19 K C -0.663 175.787 176.600 -0.251 0.000 1.036 19 K CA -0.629 55.530 56.287 -0.213 0.000 1.029 19 K CB 0.594 32.981 32.500 -0.189 0.000 1.317 19 K HN 0.831 nan 8.250 nan 0.000 0.555 20 L N 1.622 122.668 121.223 -0.294 0.000 2.468 20 L HA 0.253 4.589 4.340 -0.006 0.000 0.253 20 L C 0.434 177.261 176.870 -0.072 0.000 1.237 20 L CA 0.046 54.737 54.840 -0.248 0.000 0.823 20 L CB 0.761 42.533 42.059 -0.478 0.000 1.124 20 L HN 0.752 nan 8.230 nan 0.000 0.504 21 S N -0.944 114.866 115.700 0.183 0.000 2.543 21 S HA 0.365 4.831 4.470 -0.006 0.000 0.274 21 S C -1.194 173.694 174.600 0.480 0.000 1.149 21 S CA -0.966 57.475 58.200 0.401 0.000 0.866 21 S CB 1.330 64.536 63.200 0.009 0.000 1.111 21 S HN 0.650 nan 8.310 nan 0.000 0.457 22 c N 2.100 120.977 118.600 0.463 0.000 2.561 22 c HA 0.957 5.523 4.570 -0.006 0.000 0.319 22 c C -0.200 173.987 174.090 0.162 0.000 1.198 22 c CA 0.249 56.708 56.329 0.217 0.000 1.665 22 c CB 1.185 43.696 42.510 0.001 0.000 2.258 22 c HN 1.085 nan 8.230 nan 0.000 0.493 23 T N 2.523 117.128 114.554 0.085 0.000 2.896 23 T HA 0.743 5.089 4.350 -0.006 0.000 0.297 23 T C -0.398 174.255 174.700 -0.078 0.000 1.108 23 T CA -0.409 61.705 62.100 0.023 0.000 1.004 23 T CB 1.581 70.470 68.868 0.035 0.000 1.159 23 T HN 1.032 nan 8.240 nan 0.000 0.499 24 A N 0.987 123.690 122.820 -0.195 0.000 2.264 24 A HA 0.767 5.084 4.320 -0.006 0.000 0.304 24 A C 1.167 178.542 177.584 -0.348 0.000 1.100 24 A CA 0.050 51.813 52.037 -0.457 0.000 0.839 24 A CB 0.669 19.276 19.000 -0.654 0.000 1.121 24 A HN 1.011 nan 8.150 nan 0.000 0.496 25 S N 0.359 115.791 115.700 -0.447 0.000 3.142 25 S HA 0.414 4.880 4.470 -0.006 0.000 0.223 25 S C 0.926 175.403 174.600 -0.206 0.000 0.939 25 S CA 0.679 58.746 58.200 -0.221 0.000 0.826 25 S CB -0.148 62.986 63.200 -0.110 0.000 0.823 25 S HN 1.716 nan 8.310 nan 0.000 0.612 26 G N 1.530 110.227 108.800 -0.171 0.000 4.951 26 G HA2 0.573 4.529 3.960 -0.006 0.000 0.282 26 G HA3 0.573 4.529 3.960 -0.006 0.000 0.282 26 G C -0.693 174.280 174.900 0.122 0.000 1.301 26 G CA -0.632 44.448 45.100 -0.034 0.000 0.975 26 G HN 0.765 nan 8.290 nan 0.000 0.589 27 F N -1.719 118.212 119.950 -0.031 0.000 2.704 27 F HA 0.531 5.055 4.527 -0.004 0.000 0.312 27 F C -1.264 174.522 175.800 -0.023 0.000 1.108 27 F CA -1.838 56.148 58.000 -0.023 0.000 1.005 27 F CB 0.563 39.556 39.000 -0.011 0.000 1.277 27 F HN -0.007 nan 8.300 nan 0.000 0.445 28 N N 2.512 121.299 118.700 0.145 0.000 2.508 28 N HA 0.223 4.959 4.740 -0.006 0.000 0.264 28 N C 0.877 176.472 175.510 0.142 0.000 1.216 28 N CA -0.089 52.992 53.050 0.052 0.000 0.943 28 N CB 1.159 39.666 38.487 0.034 0.000 1.113 28 N HN 0.950 nan 8.380 nan 0.000 0.447 29 I N 2.289 122.885 120.570 0.043 0.000 2.361 29 I HA -0.216 3.951 4.170 -0.006 0.000 0.251 29 I C 1.395 177.545 176.117 0.055 0.000 1.133 29 I CA 1.361 62.702 61.300 0.069 0.000 1.413 29 I CB 0.057 38.053 38.000 -0.007 0.000 1.073 29 I HN 0.616 nan 8.210 nan 0.000 0.424 30 K N 0.652 121.066 120.400 0.022 0.000 2.362 30 K HA -0.167 4.149 4.320 -0.006 0.000 0.200 30 K C 1.384 177.972 176.600 -0.020 0.000 1.046 30 K CA 1.273 57.556 56.287 -0.006 0.000 0.952 30 K CB -0.136 32.355 32.500 -0.016 0.000 0.753 30 K HN 0.364 nan 8.250 nan 0.000 0.466 31 D N 0.124 120.536 120.400 0.020 0.000 2.205 31 D HA -0.166 4.470 4.640 -0.006 0.000 0.190 31 D C 1.180 177.419 176.300 -0.101 0.000 1.002 31 D CA 1.407 55.398 54.000 -0.015 0.000 0.848 31 D CB 0.022 40.850 40.800 0.047 0.000 0.975 31 D HN 0.103 nan 8.370 nan 0.000 0.449 32 T N -2.804 111.684 114.554 -0.111 0.000 2.626 32 T HA 0.401 4.747 4.350 -0.006 0.000 0.279 32 T C -1.090 173.515 174.700 -0.159 0.000 0.983 32 T CA -0.727 61.241 62.100 -0.220 0.000 1.059 32 T CB -0.056 68.678 68.868 -0.224 0.000 1.396 32 T HN -0.014 nan 8.240 nan 0.000 0.519 33 Y N 1.004 121.216 120.300 -0.148 0.000 2.457 33 Y HA 0.473 5.019 4.550 -0.006 0.000 0.341 33 Y C 0.776 176.455 175.900 -0.368 0.000 1.240 33 Y CA -0.474 57.467 58.100 -0.265 0.000 1.437 33 Y CB 0.645 38.907 38.460 -0.330 0.000 1.328 33 Y HN 0.296 nan 8.280 nan 0.000 0.588 34 M N 2.944 122.375 119.600 -0.282 0.000 2.378 34 M HA 0.328 4.804 4.480 -0.006 0.000 0.289 34 M C -0.915 175.110 176.300 -0.458 0.000 1.136 34 M CA -0.488 54.626 55.300 -0.310 0.000 0.917 34 M CB 2.371 34.881 32.600 -0.150 0.000 1.669 34 M HN 0.726 nan 8.290 nan 0.000 0.461 35 H N 0.182 119.129 119.070 -0.205 0.000 3.513 35 H HA 0.531 5.083 4.556 -0.007 0.000 0.278 35 H C -1.449 173.668 175.328 -0.352 0.000 1.683 35 H CA -0.641 55.342 56.048 -0.108 0.000 1.552 35 H CB 1.486 31.414 29.762 0.277 0.000 1.474 35 H HN 0.706 nan 8.280 nan 0.000 0.870 36 W N 0.495 121.909 121.300 0.189 0.000 3.261 36 W HA 0.352 5.010 4.660 -0.004 0.000 0.321 36 W C -1.553 174.987 176.519 0.035 0.000 1.076 36 W CA -0.439 56.977 57.345 0.119 0.000 1.261 36 W CB 1.421 30.893 29.460 0.020 0.000 1.166 36 W HN 0.160 nan 8.180 nan 0.000 0.395 37 V N 3.534 123.722 119.914 0.457 0.000 2.547 37 V HA 0.520 4.636 4.120 -0.006 0.000 0.299 37 V C -0.099 176.155 176.094 0.266 0.000 1.040 37 V CA -1.099 61.399 62.300 0.329 0.000 0.913 37 V CB 1.893 33.996 31.823 0.467 0.000 0.992 37 V HN 0.346 nan 8.190 nan 0.000 0.449 38 K N 3.448 123.866 120.400 0.030 0.000 2.207 38 K HA 0.668 4.985 4.320 -0.006 0.000 0.255 38 K C -1.030 175.538 176.600 -0.052 0.000 0.941 38 K CA -0.616 55.527 56.287 -0.240 0.000 0.825 38 K CB 1.781 33.943 32.500 -0.563 0.000 1.119 38 K HN 0.783 nan 8.250 nan 0.000 0.430 39 Q N 4.021 123.779 119.800 -0.070 0.000 2.263 39 Q HA 0.293 4.629 4.340 -0.006 0.000 0.262 39 Q C -1.398 174.599 176.000 -0.006 0.000 0.984 39 Q CA -0.695 55.126 55.803 0.030 0.000 0.813 39 Q CB 1.591 30.430 28.738 0.168 0.000 1.299 39 Q HN 0.660 nan 8.270 nan 0.000 0.428 40 R N 2.899 123.402 120.500 0.005 0.000 2.719 40 R HA 0.488 4.824 4.340 -0.006 0.000 0.233 40 R C -1.647 174.670 176.300 0.029 0.000 1.257 40 R CA -1.751 54.357 56.100 0.014 0.000 1.109 40 R CB 0.154 30.467 30.300 0.023 0.000 1.447 40 R HN 0.474 nan 8.270 nan 0.000 0.537 41 P HA -0.356 nan 4.420 nan 0.000 0.224 41 P C 0.433 177.755 177.300 0.037 0.000 0.837 41 P CA 1.917 65.041 63.100 0.041 0.000 1.060 41 P CB 0.165 31.892 31.700 0.045 0.000 0.717 42 E N -2.270 117.948 120.200 0.031 0.000 2.606 42 E HA 0.035 4.381 4.350 -0.006 0.000 0.224 42 E C 0.244 176.855 176.600 0.020 0.000 0.930 42 E CA -0.057 56.358 56.400 0.025 0.000 1.125 42 E CB 0.119 29.832 29.700 0.022 0.000 1.123 42 E HN 0.189 nan 8.360 nan 0.000 0.522 43 Q N 1.413 121.227 119.800 0.023 0.000 2.580 43 Q HA 0.187 4.523 4.340 -0.006 0.000 0.232 43 Q C 0.233 176.246 176.000 0.022 0.000 1.326 43 Q CA 0.194 56.011 55.803 0.022 0.000 0.887 43 Q CB 0.516 29.270 28.738 0.026 0.000 1.617 43 Q HN 0.299 nan 8.270 nan 0.000 0.554 44 G N 1.723 110.529 108.800 0.011 0.000 2.752 44 G HA2 -0.123 3.834 3.960 -0.006 0.000 0.226 44 G HA3 -0.123 3.834 3.960 -0.006 0.000 0.226 44 G C -0.190 174.717 174.900 0.012 0.000 1.185 44 G CA -0.721 44.378 45.100 -0.002 0.000 0.854 44 G HN 0.561 nan 8.290 nan 0.000 0.540 45 L N 0.441 121.661 121.223 -0.004 0.000 3.088 45 L HA -0.128 4.209 4.340 -0.006 0.000 0.376 45 L C 0.848 177.765 176.870 0.078 0.000 1.239 45 L CA 1.552 56.407 54.840 0.024 0.000 0.807 45 L CB 0.009 42.035 42.059 -0.055 0.000 1.047 45 L HN 0.672 nan 8.230 nan 0.000 0.635 46 E N 1.471 121.752 120.200 0.135 0.000 2.343 46 E HA 0.121 4.468 4.350 -0.006 0.000 0.260 46 E C -1.428 175.332 176.600 0.266 0.000 0.908 46 E CA -0.648 55.886 56.400 0.223 0.000 0.814 46 E CB 0.921 30.790 29.700 0.283 0.000 1.302 46 E HN 0.484 nan 8.360 nan 0.000 0.408 47 W N 5.741 127.123 121.300 0.136 0.000 2.397 47 W HA 0.093 4.751 4.660 -0.005 0.000 0.327 47 W C -0.114 176.529 176.519 0.207 0.000 1.421 47 W CA 0.323 57.754 57.345 0.144 0.000 1.288 47 W CB 0.327 29.841 29.460 0.091 0.000 1.312 47 W HN 0.654 nan 8.180 nan 0.000 0.559 48 I N 4.787 124.979 120.570 -0.630 0.000 2.512 48 I HA 0.342 4.508 4.170 -0.006 0.000 0.247 48 I C 1.474 176.951 176.117 -1.066 0.000 1.094 48 I CA 0.739 61.632 61.300 -0.678 0.000 1.427 48 I CB -0.555 37.067 38.000 -0.629 0.000 1.149 48 I HN 0.516 nan 8.210 nan 0.000 0.438 49 G N 0.849 108.804 108.800 -1.408 0.000 2.523 49 G HA2 0.537 4.494 3.960 -0.006 0.000 0.291 49 G HA3 0.537 4.494 3.960 -0.006 0.000 0.291 49 G C -1.533 173.098 174.900 -0.449 0.000 1.450 49 G CA -0.822 43.516 45.100 -1.270 0.000 0.790 49 G HN 0.209 nan 8.290 nan 0.000 0.496 50 R N -0.603 119.836 120.500 -0.102 0.000 2.854 50 R HA 0.897 5.233 4.340 -0.006 0.000 0.271 50 R C -1.227 174.927 176.300 -0.243 0.000 0.996 50 R CA -0.942 55.057 56.100 -0.167 0.000 0.961 50 R CB 2.433 32.605 30.300 -0.215 0.000 1.182 50 R HN 0.667 nan 8.270 nan 0.000 0.479 51 I N -0.026 120.425 120.570 -0.199 0.000 3.095 51 I HA 0.370 4.536 4.170 -0.006 0.000 0.310 51 I C -1.562 174.579 176.117 0.040 0.000 1.196 51 I CA -0.883 60.377 61.300 -0.066 0.000 0.985 51 I CB 2.816 40.801 38.000 -0.025 0.000 1.250 51 I HN 0.793 nan 8.210 nan 0.000 0.446 52 D N 5.591 126.054 120.400 0.104 0.000 2.389 52 D HA 0.322 4.959 4.640 -0.006 0.000 0.256 52 D C -2.187 174.155 176.300 0.070 0.000 1.239 52 D CA -1.522 52.560 54.000 0.137 0.000 0.925 52 D CB 2.413 43.331 40.800 0.197 0.000 1.145 52 D HN 0.205 nan 8.370 nan 0.000 0.542 53 P HA -0.187 nan 4.420 nan 0.000 0.217 53 P C 0.977 178.280 177.300 0.005 0.000 1.148 53 P CA 1.066 64.172 63.100 0.009 0.000 0.834 53 P CB 0.464 32.161 31.700 -0.005 0.000 0.783 54 A N 0.472 123.289 122.820 -0.005 0.000 1.819 54 A HA -0.206 4.111 4.320 -0.006 0.000 0.215 54 A C 2.099 179.665 177.584 -0.030 0.000 1.226 54 A CA 1.997 54.018 52.037 -0.027 0.000 0.608 54 A CB -1.481 17.488 19.000 -0.051 0.000 0.877 54 A HN 0.162 nan 8.150 nan 0.000 0.452 55 N N -0.485 118.181 118.700 -0.056 0.000 2.039 55 N HA 0.042 4.779 4.740 -0.006 0.000 0.193 55 N C 1.331 176.864 175.510 0.038 0.000 1.044 55 N CA 1.828 54.794 53.050 -0.140 0.000 0.847 55 N CB -0.616 37.636 38.487 -0.390 0.000 1.030 55 N HN 1.128 nan 8.380 nan 0.000 0.422 56 G N -1.184 107.704 108.800 0.146 0.000 2.159 56 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.170 56 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.170 56 G C -0.857 174.254 174.900 0.351 0.000 1.007 56 G CA -0.441 44.784 45.100 0.208 0.000 0.672 56 G HN 0.226 nan 8.290 nan 0.000 0.507 57 Y N 2.052 122.377 120.300 0.041 0.000 2.313 57 Y HA 0.619 5.165 4.550 -0.006 0.000 0.332 57 Y C 0.828 176.736 175.900 0.013 0.000 1.071 57 Y CA -1.211 56.914 58.100 0.042 0.000 1.169 57 Y CB 1.779 40.269 38.460 0.050 0.000 1.192 57 Y HN 0.443 nan 8.280 nan 0.000 0.487 58 S N 3.159 118.913 115.700 0.089 0.000 2.557 58 S HA 0.657 5.123 4.470 -0.006 0.000 0.291 58 S C -1.044 173.507 174.600 -0.082 0.000 1.116 58 S CA -1.187 56.977 58.200 -0.060 0.000 0.992 58 S CB 2.222 65.346 63.200 -0.127 0.000 1.028 58 S HN 0.605 nan 8.310 nan 0.000 0.484 59 K N 2.053 122.364 120.400 -0.147 0.000 2.270 59 K HA 0.625 4.942 4.320 -0.006 0.000 0.255 59 K C -1.647 174.916 176.600 -0.063 0.000 0.936 59 K CA -0.592 55.714 56.287 0.032 0.000 0.809 59 K CB 0.921 33.496 32.500 0.124 0.000 1.131 59 K HN 0.695 nan 8.250 nan 0.000 0.427 60 Y N 0.204 120.571 120.300 0.112 0.000 2.654 60 Y HA 0.252 4.799 4.550 -0.005 0.000 0.327 60 Y C 0.050 176.068 175.900 0.196 0.000 1.122 60 Y CA -1.230 56.897 58.100 0.044 0.000 1.227 60 Y CB 0.621 39.093 38.460 0.020 0.000 1.370 60 Y HN 0.528 nan 8.280 nan 0.000 0.528 61 D N 1.647 122.282 120.400 0.392 0.000 2.365 61 D HA 0.201 4.837 4.640 -0.006 0.000 0.237 61 D C -2.007 174.461 176.300 0.281 0.000 1.190 61 D CA -1.931 52.306 54.000 0.395 0.000 0.867 61 D CB 1.204 42.276 40.800 0.454 0.000 1.050 61 D HN 0.169 nan 8.370 nan 0.000 0.491 62 P HA -0.287 nan 4.420 nan 0.000 0.229 62 P C 0.788 178.122 177.300 0.057 0.000 1.073 62 P CA 1.731 64.896 63.100 0.109 0.000 1.022 62 P CB 0.146 31.892 31.700 0.077 0.000 0.752 63 K N -2.157 118.240 120.400 -0.005 0.000 2.664 63 K HA -0.029 4.287 4.320 -0.006 0.000 0.193 63 K C 0.850 177.312 176.600 -0.231 0.000 1.028 63 K CA 0.848 57.057 56.287 -0.129 0.000 1.005 63 K CB -0.756 31.621 32.500 -0.206 0.000 0.815 63 K HN 0.322 nan 8.250 nan 0.000 0.496 64 F N -0.706 119.260 119.950 0.027 0.000 2.871 64 F HA 0.127 4.650 4.527 -0.006 0.000 0.344 64 F C 1.983 177.740 175.800 -0.072 0.000 1.078 64 F CA -0.590 57.419 58.000 0.015 0.000 1.149 64 F CB 0.196 39.234 39.000 0.063 0.000 1.087 64 F HN 0.016 nan 8.300 nan 0.000 0.557 65 Q N 0.231 120.068 119.800 0.061 0.000 2.297 65 Q HA -0.103 4.234 4.340 -0.006 0.000 0.208 65 Q C 2.083 177.972 176.000 -0.184 0.000 0.981 65 Q CA 1.654 57.352 55.803 -0.175 0.000 0.876 65 Q CB -0.143 28.541 28.738 -0.090 0.000 0.921 65 Q HN 0.485 nan 8.270 nan 0.000 0.446 66 G N -0.120 108.640 108.800 -0.067 0.000 2.595 66 G HA2 -0.073 3.884 3.960 -0.006 0.000 0.213 66 G HA3 -0.073 3.884 3.960 -0.006 0.000 0.213 66 G C 1.350 176.226 174.900 -0.041 0.000 1.141 66 G CA -0.090 44.976 45.100 -0.058 0.000 0.806 66 G HN 0.032 nan 8.290 nan 0.000 0.530 67 K N 1.054 121.463 120.400 0.014 0.000 2.035 67 K HA 0.323 4.639 4.320 -0.006 0.000 0.213 67 K C 1.811 178.385 176.600 -0.043 0.000 1.027 67 K CA 0.573 56.874 56.287 0.023 0.000 0.950 67 K CB -0.931 31.651 32.500 0.137 0.000 0.790 67 K HN 0.208 nan 8.250 nan 0.000 0.448 68 A N 0.948 123.747 122.820 -0.035 0.000 2.407 68 A HA 0.220 4.536 4.320 -0.006 0.000 0.257 68 A C -0.249 177.286 177.584 -0.082 0.000 1.131 68 A CA 0.730 52.727 52.037 -0.067 0.000 0.803 68 A CB 0.114 19.106 19.000 -0.013 0.000 1.083 68 A HN 0.393 nan 8.150 nan 0.000 0.512 69 T N 0.316 114.901 114.554 0.052 0.000 4.412 69 T HA 0.248 4.594 4.350 -0.006 0.000 0.341 69 T C -0.582 174.232 174.700 0.190 0.000 0.789 69 T CA -0.359 61.824 62.100 0.139 0.000 0.944 69 T CB -0.145 68.735 68.868 0.020 0.000 1.145 69 T HN 0.519 nan 8.240 nan 0.000 0.464 70 I N 2.507 123.264 120.570 0.312 0.000 2.638 70 I HA 0.503 4.669 4.170 -0.006 0.000 0.286 70 I C 0.814 177.034 176.117 0.171 0.000 1.088 70 I CA 0.133 61.566 61.300 0.222 0.000 1.397 70 I CB 1.215 39.323 38.000 0.180 0.000 1.414 70 I HN 0.489 nan 8.210 nan 0.000 0.566 71 T N 3.280 117.937 114.554 0.171 0.000 2.812 71 T HA 0.818 5.164 4.350 -0.006 0.000 0.294 71 T C -1.097 173.583 174.700 -0.033 0.000 1.159 71 T CA -0.603 61.538 62.100 0.069 0.000 1.008 71 T CB 2.169 71.081 68.868 0.072 0.000 1.289 71 T HN 0.765 nan 8.240 nan 0.000 0.514 72 A N 0.799 123.533 122.820 -0.143 0.000 2.599 72 A HA 0.778 5.095 4.320 -0.006 0.000 0.290 72 A C -2.142 175.284 177.584 -0.263 0.000 1.101 72 A CA -0.537 51.360 52.037 -0.232 0.000 0.674 72 A CB 1.940 20.882 19.000 -0.096 0.000 1.277 72 A HN 0.684 nan 8.150 nan 0.000 0.419 73 D N -0.913 119.331 120.400 -0.259 0.000 2.947 73 D HA 0.537 5.173 4.640 -0.006 0.000 0.224 73 D C 0.439 176.678 176.300 -0.102 0.000 1.230 73 D CA 0.294 54.194 54.000 -0.167 0.000 0.871 73 D CB 2.079 42.768 40.800 -0.185 0.000 1.671 73 D HN 0.340 nan 8.370 nan 0.000 0.507 74 T N 0.497 115.016 114.554 -0.059 0.000 3.039 74 T HA -0.021 4.325 4.350 -0.006 0.000 0.250 74 T C 1.761 176.442 174.700 -0.032 0.000 1.052 74 T CA 0.777 62.852 62.100 -0.042 0.000 1.125 74 T CB 0.038 68.889 68.868 -0.029 0.000 0.908 74 T HN 0.343 nan 8.240 nan 0.000 0.473 75 S N 1.800 117.486 115.700 -0.023 0.000 2.369 75 S HA -0.097 4.369 4.470 -0.006 0.000 0.225 75 S C 0.997 175.591 174.600 -0.009 0.000 1.043 75 S CA 1.164 59.357 58.200 -0.011 0.000 1.074 75 S CB -0.399 62.801 63.200 0.001 0.000 0.962 75 S HN 0.454 nan 8.310 nan 0.000 0.433 76 S N 1.701 117.398 115.700 -0.005 0.000 2.578 76 S HA 0.322 4.788 4.470 -0.006 0.000 0.283 76 S C -0.095 174.491 174.600 -0.023 0.000 1.195 76 S CA -0.702 57.503 58.200 0.009 0.000 1.050 76 S CB 1.157 64.398 63.200 0.068 0.000 1.012 76 S HN 0.516 nan 8.310 nan 0.000 0.511 77 N N 1.779 120.459 118.700 -0.033 0.000 3.259 77 N HA 0.333 5.069 4.740 -0.006 0.000 0.308 77 N C -0.709 174.767 175.510 -0.057 0.000 1.334 77 N CA -0.165 52.843 53.050 -0.069 0.000 1.202 77 N CB 0.040 38.456 38.487 -0.118 0.000 1.485 77 N HN 0.663 nan 8.380 nan 0.000 0.549 78 A N 0.245 123.037 122.820 -0.047 0.000 2.454 78 A HA 0.806 5.122 4.320 -0.006 0.000 0.302 78 A C -1.095 176.389 177.584 -0.165 0.000 1.079 78 A CA -0.636 51.397 52.037 -0.007 0.000 0.731 78 A CB 1.662 20.800 19.000 0.231 0.000 1.299 78 A HN 0.273 nan 8.150 nan 0.000 0.413 79 A N 1.142 123.956 122.820 -0.010 0.000 2.318 79 A HA 0.724 5.040 4.320 -0.006 0.000 0.317 79 A C -0.858 176.960 177.584 0.391 0.000 1.159 79 A CA -0.393 51.653 52.037 0.016 0.000 0.799 79 A CB 0.247 19.273 19.000 0.044 0.000 1.194 79 A HN 0.677 nan 8.150 nan 0.000 0.479 80 Y N 1.017 121.497 120.300 0.299 0.000 2.684 80 Y HA 0.749 5.295 4.550 -0.006 0.000 0.373 80 Y C 0.059 176.110 175.900 0.252 0.000 1.291 80 Y CA -1.483 56.787 58.100 0.283 0.000 1.472 80 Y CB 0.500 39.021 38.460 0.102 0.000 1.618 80 Y HN 0.576 nan 8.280 nan 0.000 0.674 81 L N 1.111 122.362 121.223 0.048 0.000 2.929 81 L HA 0.244 4.580 4.340 -0.006 0.000 0.246 81 L C -1.118 175.554 176.870 -0.329 0.000 0.960 81 L CA -0.408 54.183 54.840 -0.415 0.000 1.056 81 L CB 0.988 42.178 42.059 -1.448 0.000 1.437 81 L HN 0.677 nan 8.230 nan 0.000 0.514 82 Q N 4.224 123.924 119.800 -0.168 0.000 2.314 82 Q HA 0.596 4.932 4.340 -0.006 0.000 0.257 82 Q C -1.504 174.383 176.000 -0.189 0.000 0.975 82 Q CA -0.194 55.518 55.803 -0.153 0.000 0.933 82 Q CB 0.832 29.530 28.738 -0.067 0.000 1.195 82 Q HN 0.776 nan 8.270 nan 0.000 0.426 83 L N 3.545 124.623 121.223 -0.241 0.000 2.318 83 L HA 0.453 4.789 4.340 -0.006 0.000 0.277 83 L C -0.531 176.242 176.870 -0.162 0.000 1.008 83 L CA -0.297 54.404 54.840 -0.230 0.000 0.846 83 L CB 1.799 43.622 42.059 -0.395 0.000 1.220 83 L HN 0.571 nan 8.230 nan 0.000 0.423 84 S N 1.027 116.665 115.700 -0.102 0.000 2.709 84 S HA 0.554 5.020 4.470 -0.006 0.000 0.302 84 S C 0.376 174.949 174.600 -0.045 0.000 1.127 84 S CA 0.249 58.404 58.200 -0.075 0.000 0.905 84 S CB 1.675 64.835 63.200 -0.066 0.000 1.151 84 S HN 0.850 nan 8.310 nan 0.000 0.510 85 S N 0.613 116.291 115.700 -0.037 0.000 3.635 85 S HA -0.160 4.306 4.470 -0.006 0.000 0.328 85 S C -0.133 174.460 174.600 -0.012 0.000 1.135 85 S CA 1.007 59.194 58.200 -0.022 0.000 0.942 85 S CB -2.751 60.438 63.200 -0.018 0.000 0.930 85 S HN 0.846 nan 8.310 nan 0.000 0.512 86 L N 1.659 122.871 121.223 -0.018 0.000 2.499 86 L HA 0.475 4.811 4.340 -0.006 0.000 0.281 86 L C 1.191 178.069 176.870 0.012 0.000 1.234 86 L CA 0.618 55.457 54.840 -0.002 0.000 0.839 86 L CB -0.177 41.869 42.059 -0.022 0.000 1.104 86 L HN 0.520 nan 8.230 nan 0.000 0.500 87 T N -1.990 112.582 114.554 0.030 0.000 2.950 87 T HA 0.298 4.645 4.350 -0.006 0.000 0.288 87 T C 1.076 175.803 174.700 0.045 0.000 1.035 87 T CA -0.532 61.589 62.100 0.034 0.000 1.028 87 T CB 1.556 70.446 68.868 0.036 0.000 1.109 87 T HN 0.524 nan 8.240 nan 0.000 0.514 88 S N 0.352 116.079 115.700 0.045 0.000 2.409 88 S HA -0.208 4.258 4.470 -0.006 0.000 0.237 88 S C 1.399 176.039 174.600 0.067 0.000 1.060 88 S CA 1.904 60.139 58.200 0.057 0.000 1.052 88 S CB -0.348 62.883 63.200 0.053 0.000 0.871 88 S HN 0.868 nan 8.310 nan 0.000 0.465 89 E N -0.268 119.971 120.200 0.065 0.000 2.538 89 E HA 0.116 4.462 4.350 -0.006 0.000 0.207 89 E C -0.400 176.255 176.600 0.091 0.000 1.002 89 E CA -0.143 56.300 56.400 0.073 0.000 0.952 89 E CB 0.354 30.092 29.700 0.063 0.000 1.031 89 E HN 0.201 nan 8.360 nan 0.000 0.476 90 D N 0.790 121.249 120.400 0.099 0.000 2.924 90 D HA -0.012 4.624 4.640 -0.006 0.000 0.239 90 D C -0.865 175.545 176.300 0.183 0.000 1.198 90 D CA 0.577 54.667 54.000 0.150 0.000 0.958 90 D CB 0.050 40.919 40.800 0.115 0.000 1.169 90 D HN -0.076 nan 8.370 nan 0.000 0.438 91 T N 0.507 115.152 114.554 0.152 0.000 2.779 91 T HA 0.772 5.119 4.350 -0.006 0.000 0.280 91 T C -0.203 174.579 174.700 0.138 0.000 0.987 91 T CA -0.574 61.608 62.100 0.137 0.000 0.966 91 T CB 1.659 70.571 68.868 0.074 0.000 0.933 91 T HN 0.155 nan 8.240 nan 0.000 0.442 92 A N 2.542 125.476 122.820 0.190 0.000 2.457 92 A HA 0.712 5.028 4.320 -0.006 0.000 0.305 92 A C -1.641 175.999 177.584 0.093 0.000 1.110 92 A CA -0.708 51.365 52.037 0.061 0.000 0.616 92 A CB 0.652 19.562 19.000 -0.150 0.000 1.371 92 A HN 0.563 nan 8.150 nan 0.000 0.525 93 V N 1.095 120.982 119.914 -0.044 0.000 2.333 93 V HA 0.408 4.524 4.120 -0.006 0.000 0.274 93 V C -1.384 174.632 176.094 -0.129 0.000 1.028 93 V CA -0.115 62.099 62.300 -0.144 0.000 0.851 93 V CB 0.328 31.941 31.823 -0.350 0.000 1.000 93 V HN 0.602 nan 8.190 nan 0.000 0.456 94 Y N 5.072 125.288 120.300 -0.141 0.000 2.454 94 Y HA 0.520 5.066 4.550 -0.006 0.000 0.345 94 Y C 0.167 176.216 175.900 0.248 0.000 0.970 94 Y CA -0.674 57.456 58.100 0.050 0.000 1.204 94 Y CB 0.497 38.926 38.460 -0.052 0.000 1.122 94 Y HN 0.500 nan 8.280 nan 0.000 0.514 95 F N 2.204 122.444 119.950 0.484 0.000 2.368 95 F HA 0.534 5.058 4.527 -0.005 0.000 0.315 95 F C 0.398 176.451 175.800 0.422 0.000 1.145 95 F CA -0.579 57.703 58.000 0.470 0.000 1.095 95 F CB 0.887 40.132 39.000 0.408 0.000 1.286 95 F HN 0.417 nan 8.300 nan 0.000 0.530 96 c N 0.476 119.264 118.600 0.313 0.000 2.608 96 c HA 0.948 5.514 4.570 -0.006 0.000 0.325 96 c C -0.272 173.786 174.090 -0.053 0.000 1.147 96 c CA -0.851 55.287 56.329 -0.318 0.000 1.359 96 c CB 0.153 41.933 42.510 -1.217 0.000 1.912 96 c HN 1.053 nan 8.230 nan 0.000 0.466 97 A N 3.100 125.827 122.820 -0.155 0.000 2.858 97 A HA 0.926 5.242 4.320 -0.006 0.000 0.232 97 A C 0.736 178.168 177.584 -0.253 0.000 1.258 97 A CA -0.608 51.206 52.037 -0.372 0.000 0.909 97 A CB 1.139 19.584 19.000 -0.925 0.000 1.491 97 A HN 1.002 nan 8.150 nan 0.000 0.472 98 R N -1.470 118.783 120.500 -0.411 0.000 2.411 98 R HA 0.127 4.464 4.340 -0.006 0.000 0.176 98 R C -0.285 175.794 176.300 -0.367 0.000 1.072 98 R CA 0.239 56.149 56.100 -0.317 0.000 1.132 98 R CB -0.236 29.890 30.300 -0.290 0.000 1.203 98 R HN 0.794 nan 8.270 nan 0.000 0.537 99 D N -0.617 119.499 120.400 -0.473 0.000 2.111 99 D HA -0.101 4.535 4.640 -0.006 0.000 0.247 99 D C 0.399 176.589 176.300 -0.184 0.000 1.266 99 D CA 0.603 54.409 54.000 -0.322 0.000 0.959 99 D CB 0.128 40.774 40.800 -0.256 0.000 1.258 99 D HN 0.175 nan 8.370 nan 0.000 0.534 100 Y N -0.683 119.520 120.300 -0.162 0.000 2.723 100 Y HA 0.208 4.755 4.550 -0.005 0.000 0.272 100 Y C -0.200 175.688 175.900 -0.019 0.000 1.142 100 Y CA 0.205 58.306 58.100 0.002 0.000 1.217 100 Y CB 0.665 39.154 38.460 0.048 0.000 1.391 100 Y HN 0.209 nan 8.280 nan 0.000 0.479 101 E N 1.676 122.037 120.200 0.268 0.000 2.042 101 E HA 0.468 4.814 4.350 -0.006 0.000 0.260 101 E C -0.097 176.567 176.600 0.106 0.000 0.975 101 E CA -0.056 56.452 56.400 0.180 0.000 0.799 101 E CB 0.459 30.203 29.700 0.073 0.000 1.131 101 E HN 0.527 nan 8.360 nan 0.000 0.423 102 G N 2.746 111.656 108.800 0.183 0.000 2.892 102 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.686 102 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.686 102 G C -0.519 174.541 174.900 0.266 0.000 1.244 102 G CA -0.814 44.416 45.100 0.216 0.000 0.947 102 G HN 0.497 nan 8.290 nan 0.000 0.584 103 F N 1.937 121.795 119.950 -0.154 0.000 2.424 103 F HA 0.499 5.021 4.527 -0.008 0.000 0.356 103 F C 1.524 177.157 175.800 -0.279 0.000 1.110 103 F CA -0.470 57.305 58.000 -0.375 0.000 1.161 103 F CB 1.465 39.962 39.000 -0.839 0.000 1.115 103 F HN 0.743 nan 8.300 nan 0.000 0.507 104 A N 3.720 126.366 122.820 -0.290 0.000 1.859 104 A HA 0.065 4.381 4.320 -0.006 0.000 0.212 104 A C -0.302 177.098 177.584 -0.308 0.000 1.238 104 A CA 0.692 52.479 52.037 -0.416 0.000 0.613 104 A CB -0.227 18.244 19.000 -0.883 0.000 0.904 104 A HN 0.613 nan 8.150 nan 0.000 0.457 105 Y N -0.869 119.393 120.300 -0.064 0.000 2.369 105 Y HA 0.483 5.029 4.550 -0.007 0.000 0.337 105 Y C -0.803 175.109 175.900 0.020 0.000 0.961 105 Y CA -1.602 56.527 58.100 0.048 0.000 1.186 105 Y CB 0.074 38.554 38.460 0.035 0.000 1.139 105 Y HN 0.360 nan 8.280 nan 0.000 0.494 106 W N 1.159 122.580 121.300 0.202 0.000 2.576 106 W HA 0.737 5.392 4.660 -0.008 0.000 0.360 106 W C 0.465 177.099 176.519 0.192 0.000 1.109 106 W CA -1.122 56.319 57.345 0.160 0.000 1.237 106 W CB 1.271 30.765 29.460 0.056 0.000 1.369 106 W HN 0.679 nan 8.180 nan 0.000 0.609 107 G N 0.044 109.128 108.800 0.474 0.000 2.434 107 G HA2 0.459 4.415 3.960 -0.006 0.000 0.330 107 G HA3 0.459 4.415 3.960 -0.006 0.000 0.330 107 G C -0.836 174.311 174.900 0.412 0.000 1.155 107 G CA -1.026 44.287 45.100 0.355 0.000 0.917 107 G HN 0.513 nan 8.290 nan 0.000 0.493 108 Q N 0.590 120.553 119.800 0.271 0.000 2.430 108 Q HA 0.305 4.641 4.340 -0.006 0.000 0.263 108 Q C 0.860 176.950 176.000 0.150 0.000 1.319 108 Q CA 0.110 56.041 55.803 0.214 0.000 0.926 108 Q CB -0.663 28.148 28.738 0.121 0.000 1.522 108 Q HN 0.688 nan 8.270 nan 0.000 0.506 109 G N 2.879 111.759 108.800 0.133 0.000 2.382 109 G HA2 -0.050 3.907 3.960 -0.006 0.000 0.239 109 G HA3 -0.050 3.907 3.960 -0.006 0.000 0.239 109 G C -0.507 174.229 174.900 -0.274 0.000 0.948 109 G CA -0.136 44.614 45.100 -0.583 0.000 0.908 109 G HN 0.596 nan 8.290 nan 0.000 0.415 110 T N 3.662 118.096 114.554 -0.201 0.000 2.821 110 T HA 0.321 4.668 4.350 -0.006 0.000 0.307 110 T C 0.414 175.056 174.700 -0.097 0.000 1.034 110 T CA -0.341 61.708 62.100 -0.086 0.000 0.953 110 T CB 0.813 69.688 68.868 0.013 0.000 0.968 110 T HN 0.451 nan 8.240 nan 0.000 0.462 111 L N 5.122 126.274 121.223 -0.118 0.000 2.331 111 L HA 0.545 4.881 4.340 -0.006 0.000 0.278 111 L C -0.794 176.024 176.870 -0.088 0.000 1.106 111 L CA -0.319 54.465 54.840 -0.093 0.000 0.824 111 L CB 0.561 42.549 42.059 -0.117 0.000 1.142 111 L HN 0.331 nan 8.230 nan 0.000 0.443 112 V N 3.813 123.704 119.914 -0.039 0.000 2.444 112 V HA 0.382 4.498 4.120 -0.006 0.000 0.294 112 V C -0.028 176.034 176.094 -0.053 0.000 1.022 112 V CA -0.526 61.726 62.300 -0.080 0.000 0.850 112 V CB 1.794 33.531 31.823 -0.144 0.000 0.992 112 V HN 0.746 nan 8.190 nan 0.000 0.426 113 T N 4.160 118.652 114.554 -0.103 0.000 2.823 113 T HA 0.539 4.885 4.350 -0.006 0.000 0.279 113 T C -0.341 174.328 174.700 -0.052 0.000 0.998 113 T CA -0.322 61.720 62.100 -0.096 0.000 0.994 113 T CB 1.699 70.428 68.868 -0.232 0.000 0.960 113 T HN 0.358 nan 8.240 nan 0.000 0.448 114 V N 3.467 123.385 119.914 0.005 0.000 2.333 114 V HA 0.678 4.794 4.120 -0.006 0.000 0.274 114 V C 0.185 176.333 176.094 0.090 0.000 1.028 114 V CA -0.282 62.038 62.300 0.033 0.000 0.851 114 V CB 1.009 32.855 31.823 0.038 0.000 1.000 114 V HN 0.899 nan 8.190 nan 0.000 0.456 115 S N 2.977 118.751 115.700 0.123 0.000 2.638 115 S HA 0.547 5.013 4.470 -0.006 0.000 0.274 115 S C 0.719 175.418 174.600 0.165 0.000 1.157 115 S CA 0.091 58.423 58.200 0.220 0.000 0.826 115 S CB 2.365 65.872 63.200 0.511 0.000 1.139 115 S HN 0.611 nan 8.310 nan 0.000 0.474 116 S N 0.949 116.732 115.700 0.138 0.000 2.497 116 S HA 0.428 4.894 4.470 -0.006 0.000 0.221 116 S C 0.730 175.368 174.600 0.063 0.000 1.037 116 S CA 0.223 58.469 58.200 0.077 0.000 0.920 116 S CB -0.023 63.202 63.200 0.041 0.000 0.800 116 S HN 0.985 nan 8.310 nan 0.000 0.505 117 A N 1.994 124.842 122.820 0.046 0.000 2.340 117 A HA 0.565 4.881 4.320 -0.006 0.000 0.268 117 A C 0.092 177.735 177.584 0.099 0.000 1.100 117 A CA -0.360 51.657 52.037 -0.032 0.000 0.803 117 A CB 0.391 19.229 19.000 -0.271 0.000 1.043 117 A HN 0.283 nan 8.150 nan 0.000 0.488 118 K N 0.410 120.861 120.400 0.086 0.000 2.098 118 K HA 0.382 4.699 4.320 -0.006 0.000 0.257 118 K C 0.548 177.292 176.600 0.240 0.000 0.999 118 K CA -0.017 56.366 56.287 0.160 0.000 0.924 118 K CB 0.669 33.226 32.500 0.094 0.000 1.028 118 K HN 0.832 nan 8.250 nan 0.000 0.466 119 T N -0.173 114.543 114.554 0.270 0.000 2.908 119 T HA 0.025 4.372 4.350 -0.006 0.000 0.301 119 T C 0.030 174.864 174.700 0.223 0.000 1.019 119 T CA -0.225 62.066 62.100 0.318 0.000 1.152 119 T CB 0.178 69.211 68.868 0.274 0.000 0.966 119 T HN 0.611 nan 8.240 nan 0.000 0.540 120 T N 2.395 117.072 114.554 0.205 0.000 2.840 120 T HA 0.588 4.934 4.350 -0.006 0.000 0.287 120 T C -2.898 171.738 174.700 -0.107 0.000 0.991 120 T CA -2.021 60.121 62.100 0.069 0.000 0.964 120 T CB 1.784 70.694 68.868 0.069 0.000 0.954 120 T HN 0.567 nan 8.240 nan 0.000 0.438 121 P HA 0.283 nan 4.420 nan 0.000 0.269 121 P C -2.436 174.763 177.300 -0.167 0.000 1.215 121 P CA -1.188 61.771 63.100 -0.234 0.000 0.780 121 P CB -0.101 31.558 31.700 -0.069 0.000 0.898 122 P HA 0.136 nan 4.420 nan 0.000 0.279 122 P C -0.478 176.756 177.300 -0.111 0.000 1.282 122 P CA -0.332 62.730 63.100 -0.064 0.000 0.788 122 P CB 0.550 32.211 31.700 -0.065 0.000 1.139 123 S N -0.152 115.443 115.700 -0.175 0.000 2.150 123 S HA 0.200 4.666 4.470 -0.006 0.000 0.171 123 S C -0.162 173.986 174.600 -0.753 0.000 1.620 123 S CA -0.579 57.386 58.200 -0.392 0.000 1.190 123 S CB -0.264 62.730 63.200 -0.343 0.000 1.102 123 S HN 0.384 nan 8.310 nan 0.000 0.464 124 V N 4.892 124.534 119.914 -0.452 0.000 2.415 124 V HA 0.411 4.527 4.120 -0.006 0.000 0.267 124 V C -1.479 174.432 176.094 -0.306 0.000 1.042 124 V CA 0.140 62.225 62.300 -0.359 0.000 1.000 124 V CB -0.422 31.294 31.823 -0.179 0.000 1.015 124 V HN 0.562 nan 8.190 nan 0.000 0.478 125 Y N 8.181 128.499 120.300 0.031 0.000 2.341 125 Y HA 0.626 5.172 4.550 -0.006 0.000 0.337 125 Y C -1.972 173.958 175.900 0.051 0.000 1.014 125 Y CA -3.383 54.739 58.100 0.037 0.000 1.111 125 Y CB 1.338 39.821 38.460 0.038 0.000 1.194 125 Y HN 0.497 nan 8.280 nan 0.000 0.462 126 P HA 0.255 nan 4.420 nan 0.000 0.274 126 P C -0.979 176.427 177.300 0.176 0.000 1.231 126 P CA -0.213 62.991 63.100 0.174 0.000 0.790 126 P CB 1.592 33.390 31.700 0.164 0.000 0.951 127 L N 1.470 122.791 121.223 0.164 0.000 2.401 127 L HA 0.524 4.860 4.340 -0.006 0.000 0.263 127 L C 0.447 177.364 176.870 0.079 0.000 1.004 127 L CA -0.924 53.987 54.840 0.118 0.000 0.881 127 L CB 1.407 43.527 42.059 0.101 0.000 1.219 127 L HN 0.332 nan 8.230 nan 0.000 0.441 128 A N 3.964 126.845 122.820 0.102 0.000 2.354 128 A HA 0.767 5.083 4.320 -0.006 0.000 0.269 128 A C -2.207 175.407 177.584 0.050 0.000 1.109 128 A CA -0.978 51.121 52.037 0.103 0.000 0.800 128 A CB -0.099 19.060 19.000 0.266 0.000 1.045 128 A HN 0.448 nan 8.150 nan 0.000 0.489 129 P HA 0.428 nan 4.420 nan 0.000 0.274 129 P C 0.639 177.978 177.300 0.065 0.000 1.237 129 P CA -0.030 63.067 63.100 -0.005 0.000 0.793 129 P CB 0.937 32.591 31.700 -0.077 0.000 0.977 130 G N -0.026 108.799 108.800 0.042 0.000 2.630 130 G HA2 0.441 4.397 3.960 -0.006 0.000 0.223 130 G HA3 0.441 4.397 3.960 -0.006 0.000 0.223 130 G C -0.496 174.436 174.900 0.054 0.000 1.434 130 G CA -0.476 44.655 45.100 0.051 0.000 1.057 130 G HN 0.565 nan 8.290 nan 0.000 0.570 131 A N -0.365 122.481 122.820 0.043 0.000 3.017 131 A HA 0.498 4.815 4.320 -0.006 0.000 0.283 131 A C 0.874 178.477 177.584 0.032 0.000 1.892 131 A CA 0.738 52.799 52.037 0.040 0.000 1.469 131 A CB -0.999 18.019 19.000 0.030 0.000 0.999 131 A HN 1.543 nan 8.150 nan 0.000 0.605 132 A N 1.369 124.211 122.820 0.036 0.000 2.705 132 A HA 0.601 4.918 4.320 -0.006 0.000 0.294 132 A C 1.511 179.110 177.584 0.026 0.000 1.039 132 A CA 0.572 52.621 52.037 0.020 0.000 1.005 132 A CB -0.366 18.636 19.000 0.003 0.000 1.192 132 A HN 1.280 nan 8.150 nan 0.000 0.513 133 A N 0.401 123.245 122.820 0.040 0.000 1.940 133 A HA 0.276 4.592 4.320 -0.006 0.000 0.219 133 A C 1.619 179.221 177.584 0.029 0.000 1.176 133 A CA 1.311 53.376 52.037 0.045 0.000 0.631 133 A CB -0.586 18.443 19.000 0.049 0.000 0.814 133 A HN 1.491 nan 8.150 nan 0.000 0.446 134 A N 0.452 123.284 122.820 0.021 0.000 2.473 134 A HA 0.470 4.786 4.320 -0.006 0.000 0.282 134 A C 0.415 178.004 177.584 0.009 0.000 1.163 134 A CA 0.902 52.947 52.037 0.015 0.000 0.827 134 A CB -0.723 18.285 19.000 0.012 0.000 1.098 134 A HN 0.795 nan 8.150 nan 0.000 0.515 135 T N 0.695 115.254 114.554 0.008 0.000 3.109 135 T HA 0.331 4.677 4.350 -0.006 0.000 0.311 135 T C 0.982 175.685 174.700 0.005 0.000 1.011 135 T CA 0.217 62.319 62.100 0.003 0.000 1.026 135 T CB 1.327 70.194 68.868 -0.002 0.000 1.047 135 T HN 0.619 nan 8.240 nan 0.000 0.448 136 S N 3.474 119.176 115.700 0.004 0.000 2.381 136 S HA -0.118 4.349 4.470 -0.006 0.000 0.230 136 S C 1.726 176.329 174.600 0.005 0.000 1.052 136 S CA 2.502 60.705 58.200 0.005 0.000 1.068 136 S CB -0.265 62.938 63.200 0.004 0.000 0.918 136 S HN 0.757 nan 8.310 nan 0.000 0.448 137 S N -0.949 114.753 115.700 0.003 0.000 3.056 137 S HA 0.289 4.755 4.470 -0.006 0.000 0.255 137 S C 0.039 174.639 174.600 -0.001 0.000 1.079 137 S CA 0.083 58.285 58.200 0.002 0.000 0.810 137 S CB 0.805 64.005 63.200 0.001 0.000 0.810 137 S HN 0.657 nan 8.310 nan 0.000 0.477 138 S N 1.033 116.729 115.700 -0.006 0.000 2.521 138 S HA 0.738 5.205 4.470 -0.006 0.000 0.295 138 S C -0.710 173.874 174.600 -0.026 0.000 1.098 138 S CA -0.646 57.544 58.200 -0.016 0.000 0.999 138 S CB 1.845 65.029 63.200 -0.027 0.000 1.034 138 S HN 0.031 nan 8.310 nan 0.000 0.483 139 V N 3.213 123.109 119.914 -0.031 0.000 2.530 139 V HA 0.556 4.672 4.120 -0.006 0.000 0.282 139 V C 0.770 176.796 176.094 -0.114 0.000 1.048 139 V CA 0.206 62.476 62.300 -0.049 0.000 0.997 139 V CB 1.181 32.994 31.823 -0.017 0.000 0.987 139 V HN 1.132 nan 8.190 nan 0.000 0.477 140 T N 5.405 119.883 114.554 -0.128 0.000 2.856 140 T HA 0.843 5.189 4.350 -0.006 0.000 0.283 140 T C -0.689 173.870 174.700 -0.235 0.000 1.008 140 T CA -0.591 61.406 62.100 -0.170 0.000 0.997 140 T CB 1.548 70.357 68.868 -0.099 0.000 0.992 140 T HN 0.630 nan 8.240 nan 0.000 0.454 141 L N 0.261 121.302 121.223 -0.303 0.000 2.461 141 L HA 1.075 5.411 4.340 -0.006 0.000 0.242 141 L C 0.052 176.786 176.870 -0.227 0.000 1.143 141 L CA -1.238 53.414 54.840 -0.314 0.000 0.984 141 L CB 1.014 42.748 42.059 -0.542 0.000 1.573 141 L HN 1.067 nan 8.230 nan 0.000 0.404 142 G N -1.577 107.167 108.800 -0.094 0.000 2.427 142 G HA2 0.512 4.468 3.960 -0.006 0.000 0.306 142 G HA3 0.512 4.468 3.960 -0.006 0.000 0.306 142 G C -2.000 173.104 174.900 0.341 0.000 1.280 142 G CA -0.028 45.149 45.100 0.129 0.000 0.837 142 G HN 1.515 nan 8.290 nan 0.000 0.482 143 c N -0.014 118.817 118.600 0.385 0.000 3.094 143 c HA 0.706 5.272 4.570 -0.006 0.000 0.414 143 c C -0.856 173.338 174.090 0.174 0.000 0.993 143 c CA -0.819 55.661 56.329 0.252 0.000 1.217 143 c CB 0.234 42.864 42.510 0.200 0.000 1.603 143 c HN 1.123 nan 8.230 nan 0.000 0.564 144 L N 5.232 126.537 121.223 0.137 0.000 2.334 144 L HA 0.846 5.182 4.340 -0.006 0.000 0.277 144 L C -0.633 176.251 176.870 0.024 0.000 1.075 144 L CA -0.348 54.557 54.840 0.107 0.000 0.804 144 L CB 1.561 43.705 42.059 0.142 0.000 1.174 144 L HN 0.718 nan 8.230 nan 0.000 0.438 145 V N 5.077 125.016 119.914 0.041 0.000 2.376 145 V HA 0.399 4.515 4.120 -0.006 0.000 0.287 145 V C -0.494 175.664 176.094 0.108 0.000 1.015 145 V CA -0.648 61.658 62.300 0.010 0.000 0.834 145 V CB 1.345 33.191 31.823 0.038 0.000 1.001 145 V HN 0.780 nan 8.190 nan 0.000 0.428 146 K N 3.081 123.498 120.400 0.029 0.000 2.471 146 K HA 0.776 5.092 4.320 -0.006 0.000 0.252 146 K C 0.004 176.645 176.600 0.068 0.000 0.938 146 K CA -0.194 56.142 56.287 0.081 0.000 0.796 146 K CB 2.117 34.662 32.500 0.074 0.000 1.161 146 K HN 1.155 nan 8.250 nan 0.000 0.425 147 G N 3.221 112.047 108.800 0.042 0.000 2.871 147 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.262 147 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.262 147 G C -1.099 173.854 174.900 0.088 0.000 1.126 147 G CA 0.078 45.184 45.100 0.010 0.000 1.130 147 G HN 0.829 nan 8.290 nan 0.000 0.549 148 Y N -1.245 119.109 120.300 0.091 0.000 2.576 148 Y HA 0.843 5.389 4.550 -0.006 0.000 0.346 148 Y C 0.378 176.477 175.900 0.331 0.000 1.018 148 Y CA -2.201 55.924 58.100 0.042 0.000 1.050 148 Y CB 0.992 39.381 38.460 -0.118 0.000 1.280 148 Y HN 0.198 nan 8.280 nan 0.000 0.474 149 F N 2.080 122.218 119.950 0.314 0.000 2.304 149 F HA 0.532 5.055 4.527 -0.006 0.000 0.267 149 F C -2.083 173.898 175.800 0.303 0.000 1.062 149 F CA -1.267 56.932 58.000 0.331 0.000 1.112 149 F CB -1.030 38.101 39.000 0.219 0.000 1.118 149 F HN 0.361 nan 8.300 nan 0.000 0.575 150 P HA -0.029 nan 4.420 nan 0.000 0.262 150 P C 0.442 177.662 177.300 -0.134 0.000 1.182 150 P CA 0.694 63.547 63.100 -0.410 0.000 0.761 150 P CB 0.196 31.723 31.700 -0.288 0.000 0.795 151 E N 3.319 123.286 120.200 -0.388 0.000 2.472 151 E HA -0.068 4.278 4.350 -0.006 0.000 0.200 151 E C -1.335 175.225 176.600 -0.066 0.000 1.046 151 E CA -0.064 56.195 56.400 -0.236 0.000 0.871 151 E CB -0.806 28.556 29.700 -0.563 0.000 0.806 151 E HN 0.444 nan 8.360 nan 0.000 0.533 152 P HA 0.011 nan 4.420 nan 0.000 0.276 152 P C -1.343 175.830 177.300 -0.212 0.000 1.253 152 P CA 0.133 63.136 63.100 -0.163 0.000 0.766 152 P CB 1.164 32.756 31.700 -0.180 0.000 0.845 153 V N 0.852 120.643 119.914 -0.206 0.000 2.567 153 V HA 0.462 4.578 4.120 -0.006 0.000 0.298 153 V C -0.394 175.620 176.094 -0.133 0.000 1.047 153 V CA -0.560 61.601 62.300 -0.231 0.000 0.880 153 V CB 1.475 33.046 31.823 -0.420 0.000 1.009 153 V HN 0.282 nan 8.190 nan 0.000 0.429 154 T N 6.562 121.050 114.554 -0.110 0.000 2.728 154 T HA 0.618 4.964 4.350 -0.006 0.000 0.296 154 T C -0.361 174.290 174.700 -0.082 0.000 0.940 154 T CA -0.015 62.042 62.100 -0.071 0.000 1.013 154 T CB 1.178 70.011 68.868 -0.058 0.000 0.912 154 T HN 0.804 nan 8.240 nan 0.000 0.484 155 L N 4.494 125.681 121.223 -0.060 0.000 2.282 155 L HA 0.625 4.962 4.340 -0.006 0.000 0.288 155 L C -0.156 176.652 176.870 -0.102 0.000 1.033 155 L CA 0.142 54.919 54.840 -0.105 0.000 0.807 155 L CB 1.100 43.131 42.059 -0.048 0.000 1.209 155 L HN 0.611 nan 8.230 nan 0.000 0.423 156 T N 1.947 116.371 114.554 -0.217 0.000 2.924 156 T HA 0.500 4.847 4.350 -0.006 0.000 0.291 156 T C -1.392 173.105 174.700 -0.338 0.000 1.045 156 T CA -0.234 61.780 62.100 -0.144 0.000 1.015 156 T CB 1.142 69.960 68.868 -0.083 0.000 1.103 156 T HN 0.547 nan 8.240 nan 0.000 0.496 157 W N 1.339 122.648 121.300 0.014 0.000 2.463 157 W HA 0.494 5.150 4.660 -0.007 0.000 0.316 157 W C 0.495 177.029 176.519 0.024 0.000 1.004 157 W CA -0.453 56.904 57.345 0.020 0.000 1.309 157 W CB 0.349 29.818 29.460 0.015 0.000 1.288 157 W HN 0.934 nan 8.180 nan 0.000 0.423 158 N N 2.056 120.866 118.700 0.184 0.000 2.818 158 N HA -0.273 4.463 4.740 -0.006 0.000 0.250 158 N C 0.671 176.232 175.510 0.085 0.000 1.108 158 N CA 0.970 54.103 53.050 0.139 0.000 0.745 158 N CB -0.895 37.693 38.487 0.168 0.000 1.104 158 N HN 0.400 nan 8.380 nan 0.000 0.557 159 S N -1.948 113.782 115.700 0.049 0.000 3.127 159 S HA -0.179 4.287 4.470 -0.006 0.000 0.281 159 S C 0.504 175.134 174.600 0.051 0.000 1.293 159 S CA 1.777 59.995 58.200 0.029 0.000 1.156 159 S CB -1.399 61.816 63.200 0.024 0.000 1.389 159 S HN 1.650 nan 8.310 nan 0.000 0.672 160 G N -0.305 108.548 108.800 0.088 0.000 3.129 160 G HA2 -0.005 3.951 3.960 -0.006 0.000 0.385 160 G HA3 -0.005 3.951 3.960 -0.006 0.000 0.385 160 G C 0.052 174.996 174.900 0.073 0.000 1.046 160 G CA 0.361 45.517 45.100 0.095 0.000 0.933 160 G HN 1.048 nan 8.290 nan 0.000 0.424 161 S N 0.806 116.553 115.700 0.079 0.000 2.615 161 S HA 0.438 4.904 4.470 -0.006 0.000 0.277 161 S C 0.580 175.209 174.600 0.048 0.000 1.068 161 S CA 0.940 59.175 58.200 0.058 0.000 1.315 161 S CB 0.014 63.249 63.200 0.059 0.000 1.193 161 S HN 0.933 nan 8.310 nan 0.000 0.656 162 L N 1.044 122.297 121.223 0.049 0.000 2.348 162 L HA 0.662 4.998 4.340 -0.006 0.000 0.258 162 L C -0.328 176.550 176.870 0.013 0.000 1.208 162 L CA -0.370 54.489 54.840 0.031 0.000 1.241 162 L CB 0.670 42.750 42.059 0.035 0.000 1.742 162 L HN -0.007 nan 8.230 nan 0.000 0.544 163 S N 0.311 116.010 115.700 -0.002 0.000 3.232 163 S HA 0.060 4.527 4.470 -0.006 0.000 0.298 163 S C 0.343 174.919 174.600 -0.041 0.000 1.159 163 S CA 0.003 58.190 58.200 -0.022 0.000 1.240 163 S CB -0.822 62.361 63.200 -0.028 0.000 1.584 163 S HN 0.419 nan 8.310 nan 0.000 0.558 164 S N 2.933 118.617 115.700 -0.027 0.000 3.697 164 S HA 0.189 4.655 4.470 -0.006 0.000 0.207 164 S C 1.149 175.699 174.600 -0.082 0.000 1.459 164 S CA -0.617 57.564 58.200 -0.032 0.000 1.122 164 S CB -0.131 63.092 63.200 0.038 0.000 1.311 164 S HN 0.767 nan 8.310 nan 0.000 0.487 165 G N 1.472 110.197 108.800 -0.125 0.000 3.064 165 G HA2 0.409 4.365 3.960 -0.006 0.000 0.286 165 G HA3 0.409 4.365 3.960 -0.006 0.000 0.286 165 G C 0.135 174.879 174.900 -0.259 0.000 0.834 165 G CA -0.179 44.812 45.100 -0.181 0.000 1.856 165 G HN 0.385 nan 8.290 nan 0.000 0.559 166 V N 1.627 121.385 119.914 -0.260 0.000 3.463 166 V HA 0.533 4.650 4.120 -0.006 0.000 0.302 166 V C -0.106 175.787 176.094 -0.335 0.000 1.097 166 V CA -0.756 61.385 62.300 -0.265 0.000 1.003 166 V CB 1.716 33.464 31.823 -0.125 0.000 1.229 166 V HN 0.578 nan 8.190 nan 0.000 0.444 167 H N 0.006 119.030 119.070 -0.076 0.000 3.224 167 H HA 0.303 4.855 4.556 -0.006 0.000 0.331 167 H C -0.958 174.274 175.328 -0.160 0.000 1.002 167 H CA -0.312 55.624 56.048 -0.188 0.000 1.473 167 H CB 1.756 31.383 29.762 -0.224 0.000 1.830 167 H HN 0.547 nan 8.280 nan 0.000 0.485 168 T N 4.304 118.820 114.554 -0.064 0.000 2.795 168 T HA 0.397 4.743 4.350 -0.006 0.000 0.282 168 T C -0.146 174.484 174.700 -0.117 0.000 0.980 168 T CA -0.377 61.760 62.100 0.062 0.000 1.012 168 T CB 0.207 69.139 68.868 0.106 0.000 0.936 168 T HN 0.153 nan 8.240 nan 0.000 0.457 169 F N 4.183 124.213 119.950 0.134 0.000 2.420 169 F HA 0.424 4.948 4.527 -0.005 0.000 0.342 169 F C -1.797 174.071 175.800 0.113 0.000 1.113 169 F CA -2.635 55.430 58.000 0.108 0.000 1.059 169 F CB 0.511 39.566 39.000 0.091 0.000 1.128 169 F HN 0.343 nan 8.300 nan 0.000 0.475 170 P HA -0.035 nan 4.420 nan 0.000 0.269 170 P C -0.421 177.015 177.300 0.226 0.000 1.200 170 P CA 0.200 63.414 63.100 0.191 0.000 0.779 170 P CB 0.491 32.282 31.700 0.152 0.000 0.841 171 A N 1.603 124.563 122.820 0.233 0.000 2.251 171 A HA 0.558 4.874 4.320 -0.006 0.000 0.278 171 A C -0.314 177.399 177.584 0.216 0.000 1.206 171 A CA -0.002 52.205 52.037 0.284 0.000 0.822 171 A CB 0.308 19.547 19.000 0.400 0.000 1.187 171 A HN 0.367 nan 8.150 nan 0.000 0.504 172 V N -1.085 118.934 119.914 0.175 0.000 3.178 172 V HA 0.468 4.584 4.120 -0.006 0.000 0.302 172 V C -1.649 174.383 176.094 -0.103 0.000 1.262 172 V CA -0.454 61.878 62.300 0.054 0.000 1.030 172 V CB 1.992 33.835 31.823 0.034 0.000 1.074 172 V HN 0.882 nan 8.190 nan 0.000 0.438 173 L N 2.726 123.838 121.223 -0.185 0.000 2.427 173 L HA 0.509 4.845 4.340 -0.006 0.000 0.264 173 L C 0.688 177.424 176.870 -0.224 0.000 0.989 173 L CA 0.567 55.180 54.840 -0.378 0.000 0.865 173 L CB 1.488 43.232 42.059 -0.525 0.000 1.209 173 L HN 0.746 nan 8.230 nan 0.000 0.430 174 Q N 1.225 120.911 119.800 -0.191 0.000 2.036 174 Q HA 0.038 4.374 4.340 -0.006 0.000 0.195 174 Q C 0.699 176.621 176.000 -0.131 0.000 0.971 174 Q CA 1.266 56.994 55.803 -0.124 0.000 0.826 174 Q CB 0.294 28.980 28.738 -0.088 0.000 0.896 174 Q HN 0.785 nan 8.270 nan 0.000 0.449 175 S N -0.551 115.059 115.700 -0.149 0.000 3.037 175 S HA 0.033 4.499 4.470 -0.006 0.000 0.173 175 S C 0.521 175.011 174.600 -0.183 0.000 0.681 175 S CA 0.007 58.125 58.200 -0.136 0.000 0.807 175 S CB 0.377 63.514 63.200 -0.105 0.000 0.789 175 S HN 0.244 nan 8.310 nan 0.000 0.637 176 D N 0.370 120.650 120.400 -0.199 0.000 2.602 176 D HA 0.258 4.895 4.640 -0.006 0.000 0.265 176 D C -1.193 174.973 176.300 -0.223 0.000 1.454 176 D CA 0.140 53.990 54.000 -0.251 0.000 0.795 176 D CB 0.569 41.201 40.800 -0.280 0.000 1.140 176 D HN 0.206 nan 8.370 nan 0.000 0.486 177 L N 2.203 123.315 121.223 -0.186 0.000 2.401 177 L HA 0.332 4.668 4.340 -0.006 0.000 0.263 177 L C -0.343 176.404 176.870 -0.206 0.000 1.004 177 L CA -0.710 54.072 54.840 -0.096 0.000 0.881 177 L CB 0.945 42.968 42.059 -0.060 0.000 1.219 177 L HN -0.067 nan 8.230 nan 0.000 0.441 178 Y N 1.696 121.795 120.300 -0.335 0.000 2.844 178 Y HA -0.090 4.457 4.550 -0.006 0.000 0.350 178 Y C 1.055 176.555 175.900 -0.667 0.000 1.277 178 Y CA 1.185 58.913 58.100 -0.620 0.000 1.478 178 Y CB 0.384 38.158 38.460 -1.143 0.000 1.346 178 Y HN 0.397 nan 8.280 nan 0.000 0.660 179 T N 2.848 117.267 114.554 -0.225 0.000 3.105 179 T HA 0.525 4.871 4.350 -0.006 0.000 0.321 179 T C -1.600 173.223 174.700 0.206 0.000 1.135 179 T CA -0.693 61.418 62.100 0.019 0.000 1.053 179 T CB 0.921 69.793 68.868 0.007 0.000 1.133 179 T HN 0.519 nan 8.240 nan 0.000 0.463 180 L N 2.770 124.187 121.223 0.323 0.000 2.371 180 L HA 0.874 5.210 4.340 -0.006 0.000 0.262 180 L C -0.711 176.284 176.870 0.208 0.000 1.006 180 L CA -0.455 54.559 54.840 0.290 0.000 0.818 180 L CB 2.165 44.437 42.059 0.354 0.000 1.354 180 L HN 0.754 nan 8.230 nan 0.000 0.415 181 S N 0.646 116.475 115.700 0.215 0.000 2.536 181 S HA 0.790 5.256 4.470 -0.006 0.000 0.298 181 S C -0.428 174.372 174.600 0.333 0.000 1.083 181 S CA -0.437 57.872 58.200 0.181 0.000 0.995 181 S CB 1.673 64.875 63.200 0.003 0.000 1.058 181 S HN 0.744 nan 8.310 nan 0.000 0.488 182 S N 0.798 116.699 115.700 0.336 0.000 2.677 182 S HA 0.892 5.358 4.470 -0.006 0.000 0.290 182 S C -0.114 174.792 174.600 0.510 0.000 1.124 182 S CA -0.534 57.977 58.200 0.520 0.000 1.017 182 S CB 1.149 64.741 63.200 0.653 0.000 1.215 182 S HN 1.621 nan 8.310 nan 0.000 0.524 183 S N -1.154 114.821 115.700 0.458 0.000 2.674 183 S HA 0.396 4.862 4.470 -0.006 0.000 0.321 183 S C -2.100 172.295 174.600 -0.342 0.000 0.934 183 S CA -0.450 57.833 58.200 0.138 0.000 0.827 183 S CB 0.602 64.073 63.200 0.453 0.000 1.041 183 S HN 1.645 nan 8.310 nan 0.000 0.470 184 V N 5.531 125.049 119.914 -0.659 0.000 2.559 184 V HA 0.627 4.743 4.120 -0.006 0.000 0.289 184 V C 0.016 175.804 176.094 -0.510 0.000 1.036 184 V CA 0.283 62.047 62.300 -0.894 0.000 0.887 184 V CB 1.631 32.337 31.823 -1.862 0.000 1.022 184 V HN 1.168 nan 8.190 nan 0.000 0.442 185 T N 4.421 118.792 114.554 -0.306 0.000 3.579 185 T HA 0.454 4.801 4.350 -0.006 0.000 0.328 185 T C 0.345 174.941 174.700 -0.172 0.000 1.481 185 T CA 0.118 62.099 62.100 -0.197 0.000 1.144 185 T CB 0.284 69.096 68.868 -0.094 0.000 1.205 185 T HN 1.148 nan 8.240 nan 0.000 0.812 186 V N 1.746 121.544 119.914 -0.194 0.000 3.843 186 V HA 0.387 4.503 4.120 -0.006 0.000 0.289 186 V C 0.771 176.834 176.094 -0.052 0.000 1.065 186 V CA -0.552 61.683 62.300 -0.107 0.000 1.079 186 V CB -0.521 31.258 31.823 -0.075 0.000 1.192 186 V HN 0.721 nan 8.190 nan 0.000 0.464 187 T N 1.267 115.818 114.554 -0.005 0.000 2.766 187 T HA 0.255 4.602 4.350 -0.006 0.000 0.295 187 T C 1.458 176.180 174.700 0.036 0.000 1.024 187 T CA 0.235 62.343 62.100 0.013 0.000 1.018 187 T CB 0.895 69.779 68.868 0.027 0.000 1.002 187 T HN 1.105 nan 8.240 nan 0.000 0.532 188 S N 0.508 116.231 115.700 0.038 0.000 2.371 188 S HA -0.069 4.397 4.470 -0.006 0.000 0.221 188 S C 2.002 176.651 174.600 0.081 0.000 1.036 188 S CA 0.552 58.786 58.200 0.058 0.000 0.965 188 S CB -0.609 62.615 63.200 0.040 0.000 0.845 188 S HN 0.585 nan 8.310 nan 0.000 0.475 189 S N 1.692 117.429 115.700 0.061 0.000 2.595 189 S HA 0.031 4.497 4.470 -0.006 0.000 0.235 189 S C 0.942 175.587 174.600 0.075 0.000 0.974 189 S CA 0.932 59.167 58.200 0.058 0.000 0.942 189 S CB -0.586 62.638 63.200 0.040 0.000 0.766 189 S HN 0.676 nan 8.310 nan 0.000 0.536 190 T N 0.057 114.673 114.554 0.103 0.000 3.145 190 T HA 0.150 4.496 4.350 -0.006 0.000 0.255 190 T C 0.504 175.348 174.700 0.240 0.000 1.039 190 T CA -0.361 61.818 62.100 0.131 0.000 0.928 190 T CB 0.101 69.032 68.868 0.105 0.000 1.029 190 T HN 0.557 nan 8.240 nan 0.000 0.554 191 W N 2.228 123.536 121.300 0.013 0.000 3.384 191 W HA 0.279 4.935 4.660 -0.006 0.000 0.263 191 W C -1.857 174.678 176.519 0.025 0.000 1.151 191 W CA 0.000 57.357 57.345 0.020 0.000 2.176 191 W CB -1.106 28.364 29.460 0.017 0.000 1.303 191 W HN -0.025 nan 8.180 nan 0.000 0.543 192 P HA -0.259 nan 4.420 nan 0.000 0.219 192 P C 1.774 178.863 177.300 -0.352 0.000 1.149 192 P CA 2.938 65.659 63.100 -0.632 0.000 0.835 192 P CB -0.137 31.345 31.700 -0.362 0.000 0.778 193 S N -2.260 113.333 115.700 -0.178 0.000 2.398 193 S HA 0.036 4.502 4.470 -0.006 0.000 0.220 193 S C 0.973 175.533 174.600 -0.067 0.000 1.046 193 S CA 0.100 58.238 58.200 -0.103 0.000 0.953 193 S CB -0.344 62.825 63.200 -0.051 0.000 0.856 193 S HN 0.079 nan 8.310 nan 0.000 0.506 194 Q N 2.061 121.848 119.800 -0.022 0.000 2.327 194 Q HA 0.256 4.592 4.340 -0.006 0.000 0.254 194 Q C -0.080 175.945 176.000 0.042 0.000 0.952 194 Q CA -0.180 55.638 55.803 0.025 0.000 0.884 194 Q CB 1.201 29.977 28.738 0.063 0.000 1.224 194 Q HN 0.540 nan 8.270 nan 0.000 0.422 195 T N 0.691 115.280 114.554 0.057 0.000 2.913 195 T HA 0.418 4.764 4.350 -0.006 0.000 0.297 195 T C 0.055 174.867 174.700 0.186 0.000 1.029 195 T CA -0.617 61.538 62.100 0.092 0.000 1.104 195 T CB 0.469 69.378 68.868 0.069 0.000 0.964 195 T HN 0.340 nan 8.240 nan 0.000 0.532 196 I N 1.513 122.249 120.570 0.278 0.000 2.957 196 I HA 0.615 4.781 4.170 -0.006 0.000 0.310 196 I C 0.492 176.782 176.117 0.289 0.000 1.063 196 I CA -0.673 60.835 61.300 0.346 0.000 1.033 196 I CB 2.025 40.333 38.000 0.514 0.000 1.230 196 I HN 0.829 nan 8.210 nan 0.000 0.447 197 T N 1.929 116.656 114.554 0.288 0.000 2.821 197 T HA 0.284 4.630 4.350 -0.006 0.000 0.306 197 T C -1.589 173.098 174.700 -0.023 0.000 1.313 197 T CA -0.286 61.901 62.100 0.145 0.000 1.012 197 T CB 1.818 70.730 68.868 0.073 0.000 1.298 197 T HN 0.698 nan 8.240 nan 0.000 0.502 198 c N 3.796 122.247 118.600 -0.249 0.000 2.814 198 c HA 0.522 5.089 4.570 -0.006 0.000 0.269 198 c C -0.525 173.289 174.090 -0.460 0.000 1.090 198 c CA -1.031 54.872 56.329 -0.709 0.000 1.492 198 c CB -2.048 40.079 42.510 -0.637 0.000 1.825 198 c HN 0.865 nan 8.230 nan 0.000 0.442 199 N N 2.712 121.165 118.700 -0.412 0.000 2.442 199 N HA 0.438 5.175 4.740 -0.006 0.000 0.265 199 N C -0.607 174.750 175.510 -0.254 0.000 1.138 199 N CA -0.110 52.790 53.050 -0.250 0.000 0.956 199 N CB 0.945 39.332 38.487 -0.167 0.000 1.067 199 N HN 0.382 nan 8.380 nan 0.000 0.474 200 V N 0.229 120.031 119.914 -0.187 0.000 2.604 200 V HA 0.863 4.979 4.120 -0.006 0.000 0.305 200 V C -0.183 175.842 176.094 -0.116 0.000 1.043 200 V CA -1.128 61.075 62.300 -0.162 0.000 0.888 200 V CB 1.545 33.271 31.823 -0.161 0.000 0.995 200 V HN 0.753 nan 8.190 nan 0.000 0.429 201 A N 2.093 124.848 122.820 -0.109 0.000 2.343 201 A HA 0.635 4.951 4.320 -0.006 0.000 0.308 201 A C -0.734 176.807 177.584 -0.072 0.000 1.092 201 A CA -0.484 51.505 52.037 -0.080 0.000 0.751 201 A CB 0.829 19.781 19.000 -0.080 0.000 1.203 201 A HN 0.999 nan 8.150 nan 0.000 0.452 202 H N 5.009 123.992 119.070 -0.145 0.000 2.643 202 H HA 0.271 4.824 4.556 -0.006 0.000 0.259 202 H C -2.149 173.114 175.328 -0.108 0.000 1.298 202 H CA -1.865 54.088 56.048 -0.159 0.000 1.301 202 H CB 1.185 30.866 29.762 -0.134 0.000 1.422 202 H HN 0.363 nan 8.280 nan 0.000 0.521 203 P HA -0.160 nan 4.420 nan 0.000 0.216 203 P C 1.307 178.409 177.300 -0.329 0.000 1.150 203 P CA 1.677 64.613 63.100 -0.273 0.000 0.843 203 P CB 0.202 31.771 31.700 -0.218 0.000 0.787 204 A N -0.502 121.984 122.820 -0.556 0.000 2.121 204 A HA -0.085 4.232 4.320 -0.006 0.000 0.218 204 A C 1.971 179.428 177.584 -0.211 0.000 1.154 204 A CA 1.852 53.659 52.037 -0.383 0.000 0.679 204 A CB -1.026 17.744 19.000 -0.384 0.000 0.795 204 A HN 0.353 nan 8.150 nan 0.000 0.458 205 S N -2.973 112.623 115.700 -0.174 0.000 2.666 205 S HA 0.347 4.813 4.470 -0.006 0.000 0.239 205 S C 0.478 175.101 174.600 0.037 0.000 1.031 205 S CA 0.761 59.005 58.200 0.073 0.000 1.015 205 S CB -0.182 63.221 63.200 0.337 0.000 0.981 205 S HN 0.973 nan 8.310 nan 0.000 0.547 206 S N 0.848 116.531 115.700 -0.029 0.000 3.697 206 S HA -0.126 4.340 4.470 -0.006 0.000 0.388 206 S C -0.392 174.212 174.600 0.006 0.000 0.941 206 S CA 0.889 59.074 58.200 -0.024 0.000 1.247 206 S CB -1.775 61.413 63.200 -0.020 0.000 0.904 206 S HN 0.788 nan 8.310 nan 0.000 0.518 207 T N 3.633 118.201 114.554 0.023 0.000 2.906 207 T HA 0.371 4.718 4.350 -0.006 0.000 0.302 207 T C -0.484 174.220 174.700 0.006 0.000 1.002 207 T CA -0.723 61.395 62.100 0.031 0.000 0.988 207 T CB 1.314 70.226 68.868 0.073 0.000 0.972 207 T HN 0.274 nan 8.240 nan 0.000 0.447 208 K N 1.822 122.213 120.400 -0.015 0.000 2.156 208 K HA 0.791 5.107 4.320 -0.006 0.000 0.254 208 K C -0.944 175.633 176.600 -0.038 0.000 0.950 208 K CA -0.967 55.300 56.287 -0.034 0.000 0.849 208 K CB 2.645 35.124 32.500 -0.035 0.000 1.100 208 K HN 0.367 nan 8.250 nan 0.000 0.434 209 V N 1.439 121.318 119.914 -0.057 0.000 2.808 209 V HA 0.356 4.472 4.120 -0.006 0.000 0.308 209 V C -1.935 174.113 176.094 -0.077 0.000 1.099 209 V CA -0.595 61.668 62.300 -0.060 0.000 0.920 209 V CB 2.102 33.882 31.823 -0.071 0.000 1.014 209 V HN 0.799 nan 8.190 nan 0.000 0.425 210 D N 4.900 125.265 120.400 -0.059 0.000 2.502 210 D HA 0.543 5.179 4.640 -0.006 0.000 0.249 210 D C -0.810 175.463 176.300 -0.044 0.000 1.092 210 D CA -0.307 53.655 54.000 -0.063 0.000 0.839 210 D CB 1.630 42.406 40.800 -0.039 0.000 1.264 210 D HN 0.501 nan 8.370 nan 0.000 0.511 211 K N 1.828 122.194 120.400 -0.057 0.000 2.281 211 K HA 0.428 4.744 4.320 -0.006 0.000 0.242 211 K C -0.643 175.980 176.600 0.037 0.000 0.971 211 K CA -0.917 55.364 56.287 -0.011 0.000 0.834 211 K CB 1.552 34.041 32.500 -0.019 0.000 1.181 211 K HN 0.319 nan 8.250 nan 0.000 0.435 212 K N 1.644 122.086 120.400 0.071 0.000 2.250 212 K HA 0.351 4.667 4.320 -0.006 0.000 0.285 212 K C 0.249 176.945 176.600 0.160 0.000 1.097 212 K CA 0.185 56.537 56.287 0.108 0.000 0.913 212 K CB -0.084 32.468 32.500 0.088 0.000 1.179 212 K HN 0.383 nan 8.250 nan 0.000 0.462 213 I N 2.972 123.680 120.570 0.230 0.000 3.257 213 I HA 0.024 4.190 4.170 -0.006 0.000 0.325 213 I C -0.038 176.343 176.117 0.441 0.000 1.287 213 I CA -0.377 61.111 61.300 0.313 0.000 1.263 213 I CB -0.276 37.940 38.000 0.360 0.000 1.550 213 I HN 0.583 nan 8.210 nan 0.000 0.505 214 E N 3.321 123.691 120.200 0.283 0.000 2.452 214 E HA 0.073 4.419 4.350 -0.006 0.000 0.261 214 E C -2.072 174.677 176.600 0.250 0.000 0.987 214 E CA -1.532 54.992 56.400 0.207 0.000 0.926 214 E CB 0.151 29.909 29.700 0.097 0.000 0.934 214 E HN 0.137 nan 8.360 nan 0.000 0.452 215 P HA -0.036 nan 4.420 nan 0.000 0.257 215 P C -0.225 177.109 177.300 0.057 0.000 1.189 215 P CA 0.880 63.911 63.100 -0.115 0.000 0.780 215 P CB 0.347 31.711 31.700 -0.560 0.000 0.772 216 R N 0.000 120.608 120.500 0.180 0.000 2.786 216 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 216 R CA 0.000 56.169 56.100 0.114 0.000 0.921 216 R CB 0.000 30.358 30.300 0.097 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535