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 3fnf_1_C DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IXXXXXXXEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.033 0.000 1.109 2 T CA 0.000 62.127 62.100 0.044 0.000 1.349 2 T CB 0.000 68.911 68.868 0.072 0.000 0.612 3 G N 1.564 110.382 108.800 0.030 0.000 2.689 3 G HA2 0.188 4.147 3.960 -0.003 0.000 0.273 3 G HA3 0.188 4.147 3.960 -0.003 0.000 0.273 3 G C 0.885 175.824 174.900 0.065 0.000 1.062 3 G CA 0.304 45.427 45.100 0.039 0.000 1.279 3 G HN 2.038 nan 8.290 nan 0.000 0.547 4 L N 0.803 122.065 121.223 0.065 0.000 2.081 4 L HA 0.035 4.374 4.340 -0.003 0.000 0.212 4 L C 1.968 178.914 176.870 0.127 0.000 1.080 4 L CA 2.041 56.947 54.840 0.109 0.000 0.754 4 L CB -0.048 42.058 42.059 0.079 0.000 0.893 4 L HN 0.488 nan 8.230 nan 0.000 0.433 5 L N -0.328 120.943 121.223 0.080 0.000 2.965 5 L HA 0.271 4.609 4.340 -0.003 0.000 0.254 5 L C -0.165 176.732 176.870 0.045 0.000 1.220 5 L CA -0.329 54.550 54.840 0.064 0.000 1.023 5 L CB -0.998 41.090 42.059 0.049 0.000 1.355 5 L HN 0.226 nan 8.230 nan 0.000 0.545 6 D N 0.442 120.872 120.400 0.050 0.000 2.520 6 D HA 0.300 4.938 4.640 -0.003 0.000 0.243 6 D C 1.532 177.848 176.300 0.028 0.000 1.160 6 D CA 1.525 55.546 54.000 0.036 0.000 0.877 6 D CB 0.535 41.360 40.800 0.040 0.000 1.150 6 D HN 0.433 nan 8.370 nan 0.000 0.494 7 G N 3.150 111.960 108.800 0.018 0.000 2.162 7 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.260 7 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.260 7 G C 0.264 175.170 174.900 0.010 0.000 0.976 7 G CA 0.401 45.508 45.100 0.013 0.000 0.655 7 G HN 0.595 nan 8.290 nan 0.000 0.533 8 K N 0.294 120.701 120.400 0.013 0.000 2.143 8 K HA 0.518 4.836 4.320 -0.003 0.000 0.272 8 K C 0.490 177.092 176.600 0.005 0.000 1.001 8 K CA -0.608 55.685 56.287 0.010 0.000 0.915 8 K CB 0.874 33.383 32.500 0.016 0.000 1.047 8 K HN 0.194 nan 8.250 nan 0.000 0.458 9 R N 2.931 123.432 120.500 0.001 0.000 2.207 9 R HA 0.385 4.723 4.340 -0.003 0.000 0.334 9 R C -0.506 175.792 176.300 -0.004 0.000 1.013 9 R CA -0.379 55.719 56.100 -0.003 0.000 0.858 9 R CB 0.434 30.731 30.300 -0.005 0.000 1.094 9 R HN 0.438 nan 8.270 nan 0.000 0.457 10 I N 3.820 124.387 120.570 -0.005 0.000 2.466 10 I HA 0.181 4.350 4.170 -0.003 0.000 0.289 10 I C -0.632 175.480 176.117 -0.008 0.000 1.026 10 I CA -0.956 60.342 61.300 -0.003 0.000 1.078 10 I CB 1.918 39.921 38.000 0.004 0.000 1.249 10 I HN 0.274 nan 8.210 nan 0.000 0.429 11 L N 8.460 129.679 121.223 -0.007 0.000 2.331 11 L HA 0.531 4.870 4.340 -0.003 0.000 0.278 11 L C -0.725 176.145 176.870 0.000 0.000 1.106 11 L CA -0.110 54.725 54.840 -0.008 0.000 0.824 11 L CB 1.323 43.375 42.059 -0.011 0.000 1.142 11 L HN 0.336 nan 8.230 nan 0.000 0.443 12 V N 5.092 125.003 119.914 -0.005 0.000 2.376 12 V HA 0.405 4.523 4.120 -0.003 0.000 0.287 12 V C 0.371 176.464 176.094 -0.001 0.000 1.015 12 V CA -0.586 61.715 62.300 0.002 0.000 0.834 12 V CB 1.358 33.175 31.823 -0.010 0.000 1.001 12 V HN 0.946 nan 8.190 nan 0.000 0.428 13 S N 2.824 118.524 115.700 -0.000 0.000 2.669 13 S HA 0.774 5.243 4.470 -0.003 0.000 0.270 13 S C 1.088 175.684 174.600 -0.006 0.000 1.225 13 S CA 0.273 58.463 58.200 -0.016 0.000 0.991 13 S CB 1.512 64.678 63.200 -0.057 0.000 0.987 13 S HN 2.223 nan 8.310 nan 0.000 0.552 14 G N -0.168 108.633 108.800 0.002 0.000 2.175 14 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.244 14 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.244 14 G C -0.066 174.874 174.900 0.066 0.000 0.982 14 G CA -0.080 45.034 45.100 0.023 0.000 0.641 14 G HN 0.803 nan 8.290 nan 0.000 0.527 15 I N 0.678 121.292 120.570 0.073 0.000 2.517 15 I HA 0.311 4.480 4.170 -0.003 0.000 0.285 15 I C 1.442 177.615 176.117 0.092 0.000 1.106 15 I CA -0.154 61.211 61.300 0.109 0.000 1.402 15 I CB 0.941 39.023 38.000 0.137 0.000 1.399 15 I HN 0.128 nan 8.210 nan 0.000 0.535 16 I N 4.556 125.176 120.570 0.084 0.000 4.197 16 I HA 0.097 4.266 4.170 -0.003 0.000 0.307 16 I C 0.841 176.970 176.117 0.021 0.000 1.236 16 I CA 0.865 62.198 61.300 0.056 0.000 1.321 16 I CB 0.593 38.632 38.000 0.065 0.000 1.309 16 I HN 0.719 nan 8.210 nan 0.000 0.450 17 T N -2.607 111.947 114.554 0.000 0.000 2.804 17 T HA 0.316 4.665 4.350 -0.003 0.000 0.290 17 T C 0.189 174.748 174.700 -0.235 0.000 1.099 17 T CA 0.075 62.123 62.100 -0.088 0.000 1.011 17 T CB 1.126 69.948 68.868 -0.078 0.000 1.291 17 T HN 0.122 nan 8.240 nan 0.000 0.523 18 D N -0.107 120.001 120.400 -0.487 0.000 2.363 18 D HA -0.009 4.630 4.640 -0.003 0.000 0.226 18 D C 1.647 177.613 176.300 -0.556 0.000 1.020 18 D CA 0.746 54.077 54.000 -1.115 0.000 0.892 18 D CB -0.262 39.819 40.800 -1.197 0.000 0.900 18 D HN 0.512 nan 8.370 nan 0.000 0.531 19 S N -1.313 114.280 115.700 -0.180 0.000 2.556 19 S HA 0.140 4.609 4.470 -0.003 0.000 0.216 19 S C 0.746 175.439 174.600 0.156 0.000 0.970 19 S CA -0.607 57.633 58.200 0.066 0.000 0.912 19 S CB -0.313 62.900 63.200 0.021 0.000 0.790 19 S HN 0.028 nan 8.310 nan 0.000 0.504 20 S N 1.556 117.316 115.700 0.100 0.000 2.558 20 S HA 0.217 4.686 4.470 -0.003 0.000 0.291 20 S C 1.310 176.079 174.600 0.281 0.000 1.306 20 S CA -0.201 58.094 58.200 0.159 0.000 1.056 20 S CB 0.159 63.446 63.200 0.145 0.000 0.836 20 S HN 0.476 nan 8.310 nan 0.000 0.504 21 I N 2.497 123.196 120.570 0.215 0.000 2.286 21 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 21 I C 2.446 178.687 176.117 0.206 0.000 1.115 21 I CA 1.325 62.760 61.300 0.225 0.000 1.392 21 I CB -0.462 37.627 38.000 0.147 0.000 1.065 21 I HN 0.786 nan 8.210 nan 0.000 0.418 22 A N 0.458 123.371 122.820 0.155 0.000 1.972 22 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 22 A C 2.202 179.840 177.584 0.090 0.000 1.169 22 A CA 1.379 53.481 52.037 0.108 0.000 0.635 22 A CB -0.913 18.135 19.000 0.080 0.000 0.810 22 A HN 0.458 nan 8.150 nan 0.000 0.446 23 F N 0.274 120.204 119.950 -0.034 0.000 2.134 23 F HA -0.192 4.334 4.527 -0.003 0.000 0.299 23 F C 2.527 178.198 175.800 -0.216 0.000 1.097 23 F CA 2.133 60.040 58.000 -0.155 0.000 1.264 23 F CB -0.212 38.639 39.000 -0.249 0.000 1.001 23 F HN 0.381 nan 8.300 nan 0.000 0.479 24 H N -0.091 119.109 119.070 0.218 0.000 2.363 24 H HA -0.058 4.497 4.556 -0.002 0.000 0.301 24 H C 2.507 177.848 175.328 0.022 0.000 1.074 24 H CA 1.905 58.027 56.048 0.123 0.000 1.354 24 H CB -0.541 29.299 29.762 0.131 0.000 1.397 24 H HN 0.319 nan 8.280 nan 0.000 0.516 25 I N 1.016 121.658 120.570 0.121 0.000 2.151 25 I HA -0.281 3.887 4.170 -0.003 0.000 0.243 25 I C 2.866 178.974 176.117 -0.015 0.000 1.080 25 I CA 1.239 62.574 61.300 0.058 0.000 1.339 25 I CB -0.335 37.703 38.000 0.063 0.000 1.039 25 I HN 0.162 nan 8.210 nan 0.000 0.409 26 A N 0.622 123.390 122.820 -0.086 0.000 1.930 26 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 26 A C 2.451 179.919 177.584 -0.195 0.000 1.175 26 A CA 1.768 53.715 52.037 -0.150 0.000 0.627 26 A CB -0.639 18.232 19.000 -0.214 0.000 0.815 26 A HN 0.403 nan 8.150 nan 0.000 0.443 27 R N -0.194 120.143 120.500 -0.271 0.000 2.070 27 R HA -0.102 4.237 4.340 -0.003 0.000 0.233 27 R C 1.913 178.166 176.300 -0.080 0.000 1.137 27 R CA 1.982 57.949 56.100 -0.220 0.000 0.945 27 R CB -0.600 29.565 30.300 -0.226 0.000 0.845 27 R HN 0.244 nan 8.270 nan 0.000 0.430 28 V N 1.610 121.510 119.914 -0.022 0.000 2.282 28 V HA -0.283 3.835 4.120 -0.003 0.000 0.249 28 V C 2.626 178.718 176.094 -0.003 0.000 1.057 28 V CA 2.057 64.362 62.300 0.008 0.000 1.032 28 V CB -0.981 30.865 31.823 0.038 0.000 0.645 28 V HN 0.612 nan 8.190 nan 0.000 0.447 29 A N -0.824 121.988 122.820 -0.013 0.000 1.908 29 A HA -0.298 4.020 4.320 -0.003 0.000 0.218 29 A C 2.200 179.773 177.584 -0.019 0.000 1.181 29 A CA 2.080 54.112 52.037 -0.009 0.000 0.627 29 A CB -0.476 18.516 19.000 -0.013 0.000 0.818 29 A HN 0.658 nan 8.150 nan 0.000 0.445 30 Q N -0.716 119.058 119.800 -0.043 0.000 2.079 30 Q HA -0.179 4.160 4.340 -0.003 0.000 0.200 30 Q C 1.936 177.921 176.000 -0.025 0.000 0.974 30 Q CA 1.425 57.203 55.803 -0.042 0.000 0.840 30 Q CB -0.230 28.466 28.738 -0.069 0.000 0.898 30 Q HN 0.770 nan 8.270 nan 0.000 0.430 31 E N 0.548 120.734 120.200 -0.022 0.000 2.171 31 E HA -0.189 4.160 4.350 -0.003 0.000 0.197 31 E C 1.535 178.136 176.600 0.001 0.000 0.997 31 E CA 0.754 57.149 56.400 -0.008 0.000 0.810 31 E CB 0.114 29.813 29.700 -0.002 0.000 0.738 31 E HN 0.211 nan 8.360 nan 0.000 0.467 32 Q N -0.823 118.980 119.800 0.005 0.000 2.280 32 Q HA 0.100 4.438 4.340 -0.003 0.000 0.202 32 Q C 0.879 176.890 176.000 0.019 0.000 0.903 32 Q CA 0.611 56.424 55.803 0.016 0.000 0.948 32 Q CB 1.135 29.889 28.738 0.026 0.000 1.058 32 Q HN 0.428 nan 8.270 nan 0.000 0.493 33 G N -0.041 108.765 108.800 0.009 0.000 2.157 33 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.239 33 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.239 33 G C 0.321 175.226 174.900 0.007 0.000 0.982 33 G CA 0.066 45.172 45.100 0.010 0.000 0.650 33 G HN 0.563 nan 8.290 nan 0.000 0.527 34 A N -0.120 122.702 122.820 0.003 0.000 2.371 34 A HA 0.686 5.005 4.320 -0.003 0.000 0.257 34 A C 0.470 178.048 177.584 -0.010 0.000 1.089 34 A CA 0.561 52.599 52.037 0.001 0.000 0.794 34 A CB 0.658 19.658 19.000 0.001 0.000 1.029 34 A HN 0.723 nan 8.150 nan 0.000 0.488 35 Q N 2.117 121.912 119.800 -0.009 0.000 2.314 35 Q HA 0.593 4.932 4.340 -0.003 0.000 0.259 35 Q C -1.515 174.475 176.000 -0.018 0.000 0.951 35 Q CA -0.336 55.459 55.803 -0.014 0.000 0.909 35 Q CB 0.632 29.364 28.738 -0.009 0.000 1.236 35 Q HN 0.723 nan 8.270 nan 0.000 0.444 36 L N 2.777 123.985 121.223 -0.026 0.000 2.334 36 L HA 0.733 5.071 4.340 -0.003 0.000 0.270 36 L C -0.672 176.181 176.870 -0.027 0.000 1.018 36 L CA -1.228 53.594 54.840 -0.029 0.000 0.811 36 L CB 2.024 44.056 42.059 -0.045 0.000 1.271 36 L HN 0.352 nan 8.230 nan 0.000 0.443 37 V N 2.577 122.476 119.914 -0.025 0.000 2.577 37 V HA 0.472 4.591 4.120 -0.003 0.000 0.303 37 V C -0.414 175.666 176.094 -0.024 0.000 1.042 37 V CA -0.377 61.909 62.300 -0.023 0.000 0.872 37 V CB 2.137 33.949 31.823 -0.019 0.000 0.998 37 V HN 0.477 nan 8.190 nan 0.000 0.423 38 L N 4.164 125.373 121.223 -0.024 0.000 2.334 38 L HA 0.835 5.174 4.340 -0.003 0.000 0.276 38 L C 0.292 177.153 176.870 -0.016 0.000 1.014 38 L CA -0.416 54.412 54.840 -0.021 0.000 0.815 38 L CB 2.354 44.398 42.059 -0.025 0.000 1.268 38 L HN 0.784 nan 8.230 nan 0.000 0.428 39 T N -1.091 113.458 114.554 -0.009 0.000 2.912 39 T HA 0.865 5.214 4.350 -0.003 0.000 0.288 39 T C -0.208 174.500 174.700 0.014 0.000 1.030 39 T CA -0.721 61.376 62.100 -0.006 0.000 1.020 39 T CB 2.039 70.901 68.868 -0.010 0.000 1.056 39 T HN 0.766 nan 8.240 nan 0.000 0.480 40 G N 0.691 109.506 108.800 0.025 0.000 2.667 40 G HA2 0.542 4.501 3.960 -0.003 0.000 0.298 40 G HA3 0.542 4.501 3.960 -0.003 0.000 0.298 40 G C -0.554 174.418 174.900 0.119 0.000 1.377 40 G CA -0.822 44.313 45.100 0.059 0.000 0.964 40 G HN 0.611 nan 8.290 nan 0.000 0.493 41 F N 1.263 121.192 119.950 -0.035 0.000 2.138 41 F HA 0.243 4.769 4.527 -0.003 0.000 0.283 41 F C 1.524 177.305 175.800 -0.032 0.000 1.100 41 F CA 1.785 59.765 58.000 -0.034 0.000 1.189 41 F CB 0.191 39.166 39.000 -0.043 0.000 1.060 41 F HN 0.483 nan 8.300 nan 0.000 0.492 42 D N -0.879 119.179 120.400 -0.570 0.000 2.929 42 D HA 0.143 4.782 4.640 -0.003 0.000 0.291 42 D C 0.576 176.668 176.300 -0.346 0.000 1.086 42 D CA 0.305 53.828 54.000 -0.795 0.000 0.971 42 D CB 0.313 40.420 40.800 -1.156 0.000 1.275 42 D HN 0.116 nan 8.370 nan 0.000 0.469 43 R N 1.299 121.656 120.500 -0.239 0.000 4.390 43 R HA 0.228 4.567 4.340 -0.003 0.000 0.229 43 R C 0.874 177.122 176.300 -0.087 0.000 1.674 43 R CA -0.234 55.782 56.100 -0.139 0.000 1.526 43 R CB 0.442 30.676 30.300 -0.109 0.000 1.418 43 R HN 0.203 nan 8.270 nan 0.000 0.790 44 L N 0.683 121.855 121.223 -0.086 0.000 2.083 44 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 44 L C 1.973 178.820 176.870 -0.039 0.000 1.083 44 L CA 1.790 56.597 54.840 -0.055 0.000 0.752 44 L CB -0.447 41.577 42.059 -0.057 0.000 0.899 44 L HN 0.372 nan 8.230 nan 0.000 0.433 45 R N 0.368 120.842 120.500 -0.043 0.000 2.080 45 R HA -0.204 4.134 4.340 -0.003 0.000 0.236 45 R C 2.132 178.417 176.300 -0.025 0.000 1.137 45 R CA 1.650 57.731 56.100 -0.032 0.000 0.943 45 R CB -0.745 29.535 30.300 -0.033 0.000 0.846 45 R HN 0.384 nan 8.270 nan 0.000 0.431 46 L N -1.327 119.878 121.223 -0.030 0.000 2.313 46 L HA 0.124 4.462 4.340 -0.003 0.000 0.214 46 L C 1.839 178.703 176.870 -0.011 0.000 1.119 46 L CA 1.392 56.218 54.840 -0.023 0.000 0.809 46 L CB -0.538 41.504 42.059 -0.029 0.000 0.933 46 L HN 0.051 nan 8.230 nan 0.000 0.449 47 I N -0.118 120.446 120.570 -0.011 0.000 2.264 47 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 47 I C 2.728 178.859 176.117 0.023 0.000 1.111 47 I CA 1.406 62.713 61.300 0.012 0.000 1.382 47 I CB -0.345 37.663 38.000 0.012 0.000 1.060 47 I HN 0.398 nan 8.210 nan 0.000 0.418 48 Q N 1.315 121.119 119.800 0.007 0.000 2.050 48 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 48 Q C 2.223 178.234 176.000 0.018 0.000 0.980 48 Q CA 1.722 57.530 55.803 0.009 0.000 0.840 48 Q CB -0.131 28.604 28.738 -0.004 0.000 0.898 48 Q HN 0.268 nan 8.270 nan 0.000 0.424 49 R N -0.392 120.115 120.500 0.010 0.000 2.113 49 R HA -0.165 4.173 4.340 -0.003 0.000 0.244 49 R C 2.146 178.466 176.300 0.034 0.000 1.142 49 R CA 1.818 57.925 56.100 0.012 0.000 0.953 49 R CB -0.514 29.784 30.300 -0.002 0.000 0.860 49 R HN 0.327 nan 8.270 nan 0.000 0.438 50 I N 0.506 121.102 120.570 0.043 0.000 2.226 50 I HA -0.221 3.948 4.170 -0.003 0.000 0.245 50 I C 2.341 178.599 176.117 0.235 0.000 1.100 50 I CA 1.980 63.331 61.300 0.084 0.000 1.374 50 I CB -1.614 36.422 38.000 0.059 0.000 1.057 50 I HN 0.360 nan 8.210 nan 0.000 0.413 51 T N -2.611 112.041 114.554 0.163 0.000 3.085 51 T HA -0.038 4.311 4.350 -0.003 0.000 0.263 51 T C 1.265 176.006 174.700 0.068 0.000 1.127 51 T CA 0.490 62.663 62.100 0.121 0.000 1.103 51 T CB -0.262 68.628 68.868 0.037 0.000 0.921 51 T HN 0.121 nan 8.240 nan 0.000 0.510 52 D N 1.456 121.898 120.400 0.070 0.000 2.350 52 D HA 0.051 4.689 4.640 -0.003 0.000 0.216 52 D C 2.033 178.374 176.300 0.068 0.000 0.968 52 D CA 0.523 54.550 54.000 0.046 0.000 0.894 52 D CB -0.129 40.690 40.800 0.032 0.000 0.909 52 D HN 0.343 nan 8.370 nan 0.000 0.520 53 R N -0.426 120.158 120.500 0.140 0.000 2.317 53 R HA 0.104 4.442 4.340 -0.003 0.000 0.208 53 R C 0.166 176.591 176.300 0.209 0.000 0.914 53 R CA -0.246 55.969 56.100 0.191 0.000 1.060 53 R CB 0.178 30.620 30.300 0.236 0.000 1.015 53 R HN -0.013 nan 8.270 nan 0.000 0.498 54 L N 0.704 121.957 121.223 0.050 0.000 2.476 54 L HA 0.116 4.454 4.340 -0.003 0.000 0.264 54 L C -1.276 175.554 176.870 -0.067 0.000 1.224 54 L CA -1.565 53.180 54.840 -0.157 0.000 0.821 54 L CB 0.376 42.280 42.059 -0.259 0.000 1.101 54 L HN -0.032 nan 8.230 nan 0.000 0.488 55 P HA 0.014 nan 4.420 nan 0.000 0.219 55 P C -0.674 176.605 177.300 -0.035 0.000 1.150 55 P CA 0.927 64.003 63.100 -0.040 0.000 0.814 55 P CB 0.336 32.010 31.700 -0.042 0.000 0.787 56 A N -1.265 121.524 122.820 -0.051 0.000 2.435 56 A HA 0.525 4.843 4.320 -0.003 0.000 0.304 56 A C -0.614 176.944 177.584 -0.043 0.000 1.064 56 A CA -0.728 51.286 52.037 -0.038 0.000 0.727 56 A CB 1.109 20.089 19.000 -0.034 0.000 1.284 56 A HN -0.201 nan 8.150 nan 0.000 0.415 57 K N 0.188 120.571 120.400 -0.029 0.000 2.355 57 K HA 0.508 4.827 4.320 -0.003 0.000 0.270 57 K C -0.101 176.480 176.600 -0.031 0.000 1.003 57 K CA 0.725 56.996 56.287 -0.027 0.000 0.957 57 K CB 0.905 33.395 32.500 -0.017 0.000 0.939 57 K HN 0.942 nan 8.250 nan 0.000 0.482 58 A N 4.070 126.870 122.820 -0.032 0.000 2.488 58 A HA 0.465 4.783 4.320 -0.003 0.000 0.298 58 A C -2.691 174.877 177.584 -0.027 0.000 1.044 58 A CA -1.635 50.383 52.037 -0.033 0.000 0.693 58 A CB 0.935 19.908 19.000 -0.046 0.000 1.272 58 A HN 0.461 nan 8.150 nan 0.000 0.402 59 P HA 0.257 nan 4.420 nan 0.000 0.262 59 P C -0.782 176.504 177.300 -0.023 0.000 1.182 59 P CA 0.167 63.254 63.100 -0.021 0.000 0.761 59 P CB 0.306 31.994 31.700 -0.020 0.000 0.795 60 L N 5.060 126.269 121.223 -0.022 0.000 2.296 60 L HA 0.431 4.770 4.340 -0.003 0.000 0.286 60 L C -1.089 175.764 176.870 -0.029 0.000 1.023 60 L CA -0.184 54.643 54.840 -0.022 0.000 0.812 60 L CB 0.534 42.583 42.059 -0.017 0.000 1.223 60 L HN 0.217 nan 8.230 nan 0.000 0.421 61 L N 3.534 124.737 121.223 -0.033 0.000 2.333 61 L HA 0.562 4.900 4.340 -0.003 0.000 0.269 61 L C -0.123 176.709 176.870 -0.063 0.000 1.010 61 L CA -0.805 54.006 54.840 -0.049 0.000 0.818 61 L CB 1.948 43.980 42.059 -0.045 0.000 1.306 61 L HN 0.594 nan 8.230 nan 0.000 0.430 62 E N 2.019 122.152 120.200 -0.112 0.000 2.259 62 E HA 0.429 4.777 4.350 -0.003 0.000 0.281 62 E C -1.557 174.920 176.600 -0.206 0.000 1.027 62 E CA -0.607 55.700 56.400 -0.156 0.000 0.838 62 E CB 1.393 30.952 29.700 -0.235 0.000 1.066 62 E HN 0.338 nan 8.360 nan 0.000 0.401 63 L N 5.227 126.410 121.223 -0.067 0.000 2.555 63 L HA 0.283 4.621 4.340 -0.003 0.000 0.264 63 L C -1.738 175.240 176.870 0.180 0.000 0.972 63 L CA -0.517 54.339 54.840 0.027 0.000 0.876 63 L CB 1.747 43.818 42.059 0.020 0.000 1.216 63 L HN 0.459 nan 8.230 nan 0.000 0.415 64 D N 3.872 124.531 120.400 0.432 0.000 2.396 64 D HA 0.148 4.786 4.640 -0.003 0.000 0.225 64 D C 0.964 177.282 176.300 0.029 0.000 1.121 64 D CA -0.134 54.005 54.000 0.232 0.000 0.853 64 D CB 1.664 42.707 40.800 0.405 0.000 1.043 64 D HN 0.358 nan 8.370 nan 0.000 0.500 65 V N 3.912 123.741 119.914 -0.142 0.000 2.982 65 V HA -0.199 3.919 4.120 -0.003 0.000 0.265 65 V C 1.859 177.840 176.094 -0.188 0.000 1.122 65 V CA 1.707 63.936 62.300 -0.117 0.000 1.143 65 V CB -0.394 31.356 31.823 -0.123 0.000 0.726 65 V HN 0.636 nan 8.190 nan 0.000 0.507 66 Q N -0.855 118.776 119.800 -0.283 0.000 2.282 66 Q HA 0.125 4.463 4.340 -0.003 0.000 0.206 66 Q C 0.734 176.655 176.000 -0.132 0.000 0.878 66 Q CA -0.099 55.507 55.803 -0.330 0.000 0.944 66 Q CB 0.210 28.719 28.738 -0.383 0.000 1.100 66 Q HN 0.670 nan 8.270 nan 0.000 0.509 67 N N 1.192 119.805 118.700 -0.146 0.000 2.500 67 N HA -0.002 4.736 4.740 -0.003 0.000 0.236 67 N C 0.781 176.212 175.510 -0.133 0.000 1.022 67 N CA -0.038 52.874 53.050 -0.231 0.000 0.935 67 N CB 0.675 38.776 38.487 -0.642 0.000 1.147 67 N HN -0.057 nan 8.380 nan 0.000 0.512 68 E N 1.805 121.972 120.200 -0.054 0.000 2.160 68 E HA -0.234 4.114 4.350 -0.003 0.000 0.195 68 E C 0.909 177.509 176.600 0.000 0.000 0.991 68 E CA 1.040 57.442 56.400 0.004 0.000 0.810 68 E CB 0.257 29.971 29.700 0.023 0.000 0.742 68 E HN 0.729 nan 8.360 nan 0.000 0.466 69 E N -0.538 119.638 120.200 -0.039 0.000 2.158 69 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 69 E C 1.788 178.451 176.600 0.105 0.000 0.982 69 E CA 0.364 56.773 56.400 0.015 0.000 0.823 69 E CB -0.006 29.700 29.700 0.011 0.000 0.766 69 E HN 0.550 nan 8.360 nan 0.000 0.468 70 H N 0.026 119.108 119.070 0.020 0.000 2.352 70 H HA -0.120 4.434 4.556 -0.003 0.000 0.299 70 H C 2.314 177.650 175.328 0.013 0.000 1.097 70 H CA 0.988 57.047 56.048 0.017 0.000 1.311 70 H CB 0.156 29.930 29.762 0.021 0.000 1.377 70 H HN 0.113 nan 8.280 nan 0.000 0.504 71 L N 0.206 121.510 121.223 0.135 0.000 2.072 71 L HA -0.096 4.243 4.340 -0.003 0.000 0.205 71 L C 2.916 179.819 176.870 0.054 0.000 1.079 71 L CA 0.737 55.623 54.840 0.077 0.000 0.752 71 L CB -0.363 41.735 42.059 0.065 0.000 0.906 71 L HN 0.286 nan 8.230 nan 0.000 0.436 72 A N 0.145 122.997 122.820 0.053 0.000 1.940 72 A HA -0.211 4.108 4.320 -0.003 0.000 0.219 72 A C 2.442 180.048 177.584 0.037 0.000 1.176 72 A CA 2.157 54.218 52.037 0.039 0.000 0.631 72 A CB -0.652 18.370 19.000 0.036 0.000 0.814 72 A HN 0.517 nan 8.150 nan 0.000 0.446 73 S N -0.786 114.944 115.700 0.050 0.000 2.528 73 S HA 0.166 4.634 4.470 -0.003 0.000 0.219 73 S C 1.724 176.340 174.600 0.027 0.000 0.985 73 S CA 0.434 58.657 58.200 0.039 0.000 0.914 73 S CB -0.366 62.863 63.200 0.048 0.000 0.776 73 S HN 0.425 nan 8.310 nan 0.000 0.526 74 L N 1.513 122.754 121.223 0.030 0.000 1.997 74 L HA -0.223 4.115 4.340 -0.003 0.000 0.216 74 L C 2.952 179.822 176.870 0.000 0.000 1.074 74 L CA 2.093 56.941 54.840 0.014 0.000 0.763 74 L CB -1.129 40.939 42.059 0.015 0.000 0.890 74 L HN 0.494 nan 8.230 nan 0.000 0.434 75 A N -0.262 122.557 122.820 -0.002 0.000 1.892 75 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 75 A C 2.294 179.876 177.584 -0.003 0.000 1.188 75 A CA 2.030 54.062 52.037 -0.007 0.000 0.631 75 A CB -1.419 17.577 19.000 -0.007 0.000 0.822 75 A HN 0.563 nan 8.150 nan 0.000 0.447 76 G N -0.760 108.041 108.800 0.003 0.000 2.421 76 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.216 76 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.216 76 G C 1.753 176.653 174.900 -0.001 0.000 1.171 76 G CA 0.925 46.027 45.100 0.003 0.000 0.775 76 G HN 0.593 nan 8.290 nan 0.000 0.543 77 R N -0.228 120.271 120.500 -0.002 0.000 2.115 77 R HA 0.029 4.368 4.340 -0.003 0.000 0.230 77 R C 2.610 178.903 176.300 -0.011 0.000 1.111 77 R CA 0.861 56.956 56.100 -0.008 0.000 0.976 77 R CB -0.409 29.883 30.300 -0.013 0.000 0.870 77 R HN 0.314 nan 8.270 nan 0.000 0.445 78 V N 0.705 120.613 119.914 -0.011 0.000 2.244 78 V HA -0.234 3.885 4.120 -0.003 0.000 0.244 78 V C 2.178 178.266 176.094 -0.010 0.000 1.042 78 V CA 2.318 64.611 62.300 -0.013 0.000 1.006 78 V CB -0.663 31.151 31.823 -0.015 0.000 0.641 78 V HN 0.391 nan 8.190 nan 0.000 0.446 79 T N -0.296 114.254 114.554 -0.007 0.000 2.699 79 T HA -0.297 4.052 4.350 -0.003 0.000 0.268 79 T C 1.818 176.515 174.700 -0.005 0.000 1.036 79 T CA 1.921 64.018 62.100 -0.005 0.000 1.147 79 T CB -0.322 68.545 68.868 -0.002 0.000 0.862 79 T HN 0.665 nan 8.240 nan 0.000 0.446 80 E N 1.172 121.369 120.200 -0.005 0.000 2.110 80 E HA -0.097 4.251 4.350 -0.003 0.000 0.193 80 E C 2.375 178.971 176.600 -0.007 0.000 0.988 80 E CA 0.917 57.314 56.400 -0.005 0.000 0.804 80 E CB -0.246 29.451 29.700 -0.005 0.000 0.745 80 E HN 0.520 nan 8.360 nan 0.000 0.458 81 A N 1.371 124.186 122.820 -0.009 0.000 1.930 81 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 81 A C 2.155 179.733 177.584 -0.010 0.000 1.175 81 A CA 1.460 53.490 52.037 -0.011 0.000 0.627 81 A CB -0.594 18.398 19.000 -0.014 0.000 0.815 81 A HN 0.538 nan 8.150 nan 0.000 0.443 82 I N -4.741 115.824 120.570 -0.009 0.000 3.968 82 I HA 0.505 4.674 4.170 -0.003 0.000 0.328 82 I C 0.832 176.946 176.117 -0.005 0.000 1.290 82 I CA 0.289 61.584 61.300 -0.007 0.000 1.163 82 I CB -0.229 37.767 38.000 -0.008 0.000 1.024 82 I HN 0.384 nan 8.210 nan 0.000 0.413 83 G N 2.185 110.982 108.800 -0.004 0.000 3.039 83 G HA2 0.125 4.084 3.960 -0.003 0.000 0.686 83 G HA3 0.125 4.084 3.960 -0.003 0.000 0.686 83 G C -0.060 174.839 174.900 -0.001 0.000 1.066 83 G CA -0.554 44.544 45.100 -0.003 0.000 0.774 83 G HN 0.799 nan 8.290 nan 0.000 0.591 84 A N 1.118 123.938 122.820 -0.000 0.000 2.586 84 A HA 0.618 4.937 4.320 -0.003 0.000 0.231 84 A C 2.252 179.838 177.584 0.002 0.000 1.055 84 A CA 2.405 54.443 52.037 0.002 0.000 0.756 84 A CB -0.041 18.961 19.000 0.002 0.000 0.988 84 A HN 3.003 nan 8.150 nan 0.000 0.509 85 G N 1.449 110.252 108.800 0.004 0.000 2.189 85 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.267 85 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.267 85 G C 0.110 175.013 174.900 0.005 0.000 0.975 85 G CA 0.770 45.873 45.100 0.005 0.000 0.644 85 G HN 1.033 nan 8.290 nan 0.000 0.537 86 N N 0.453 119.155 118.700 0.003 0.000 2.419 86 N HA 0.513 5.252 4.740 -0.003 0.000 0.277 86 N C -0.014 175.497 175.510 0.001 0.000 1.006 86 N CA -0.492 52.559 53.050 0.002 0.000 0.923 86 N CB 1.085 39.572 38.487 -0.000 0.000 1.140 86 N HN 0.206 nan 8.380 nan 0.000 0.488 87 K N 1.538 121.940 120.400 0.003 0.000 2.139 87 K HA 0.462 4.780 4.320 -0.003 0.000 0.243 87 K C -0.417 176.180 176.600 -0.004 0.000 0.983 87 K CA -0.768 55.520 56.287 0.001 0.000 0.890 87 K CB 1.485 33.990 32.500 0.009 0.000 1.090 87 K HN 0.233 nan 8.250 nan 0.000 0.445 88 L N 1.520 122.737 121.223 -0.011 0.000 2.417 88 L HA 0.049 4.387 4.340 -0.003 0.000 0.268 88 L C 0.857 177.721 176.870 -0.011 0.000 1.158 88 L CA 0.137 54.969 54.840 -0.014 0.000 0.819 88 L CB 0.539 42.583 42.059 -0.025 0.000 1.112 88 L HN 0.682 nan 8.230 nan 0.000 0.458 89 D N 1.244 121.640 120.400 -0.006 0.000 2.388 89 D HA 0.146 4.785 4.640 -0.003 0.000 0.208 89 D C 0.583 176.882 176.300 -0.001 0.000 1.035 89 D CA 0.409 54.408 54.000 -0.002 0.000 0.875 89 D CB 1.163 41.965 40.800 0.003 0.000 0.984 89 D HN 0.651 nan 8.370 nan 0.000 0.508 90 G N 0.381 109.180 108.800 -0.002 0.000 2.719 90 G HA2 0.491 4.450 3.960 -0.003 0.000 0.298 90 G HA3 0.491 4.450 3.960 -0.003 0.000 0.298 90 G C -1.355 173.546 174.900 0.001 0.000 1.411 90 G CA -0.317 44.787 45.100 0.006 0.000 0.991 90 G HN -0.077 nan 8.290 nan 0.000 0.509 91 V N 1.557 121.475 119.914 0.008 0.000 2.525 91 V HA 0.507 4.626 4.120 -0.003 0.000 0.299 91 V C -0.428 175.702 176.094 0.060 0.000 1.034 91 V CA -0.741 61.567 62.300 0.012 0.000 0.863 91 V CB 1.792 33.599 31.823 -0.026 0.000 0.999 91 V HN 0.614 nan 8.190 nan 0.000 0.423 92 V N 4.387 124.344 119.914 0.071 0.000 2.334 92 V HA 0.359 4.478 4.120 -0.003 0.000 0.281 92 V C -0.096 176.087 176.094 0.148 0.000 1.016 92 V CA -0.588 61.781 62.300 0.115 0.000 0.832 92 V CB 1.227 33.098 31.823 0.080 0.000 0.999 92 V HN 0.873 nan 8.190 nan 0.000 0.439 93 H N 3.975 123.123 119.070 0.130 0.000 2.761 93 H HA 0.351 4.905 4.556 -0.003 0.000 0.284 93 H C -0.198 175.211 175.328 0.136 0.000 1.105 93 H CA 0.115 56.257 56.048 0.157 0.000 1.352 93 H CB 1.390 31.342 29.762 0.317 0.000 1.423 93 H HN 0.599 nan 8.280 nan 0.000 0.464 94 S N 6.748 122.445 115.700 -0.005 0.000 2.272 94 S HA 0.287 4.756 4.470 -0.003 0.000 0.207 94 S C -0.563 174.009 174.600 -0.047 0.000 1.336 94 S CA -0.704 57.522 58.200 0.043 0.000 1.259 94 S CB -1.033 62.206 63.200 0.066 0.000 1.130 94 S HN 0.664 nan 8.310 nan 0.000 0.444 95 I N -0.730 119.739 120.570 -0.168 0.000 2.647 95 I HA 1.016 5.184 4.170 -0.003 0.000 0.295 95 I C -0.378 175.765 176.117 0.043 0.000 1.078 95 I CA -0.365 60.855 61.300 -0.133 0.000 1.048 95 I CB 1.972 39.797 38.000 -0.292 0.000 1.239 95 I HN 0.262 nan 8.210 nan 0.000 0.421 96 G N 4.416 113.270 108.800 0.089 0.000 2.703 96 G HA2 0.664 4.623 3.960 -0.003 0.000 0.294 96 G HA3 0.664 4.623 3.960 -0.003 0.000 0.294 96 G C -2.341 172.693 174.900 0.223 0.000 1.451 96 G CA -0.604 44.587 45.100 0.151 0.000 0.869 96 G HN 0.798 nan 8.290 nan 0.000 0.516 97 F N 0.874 120.835 119.950 0.018 0.000 2.650 97 F HA 0.811 5.336 4.527 -0.003 0.000 0.310 97 F C -1.336 174.467 175.800 0.004 0.000 1.112 97 F CA -1.093 56.912 58.000 0.009 0.000 0.986 97 F CB 2.585 41.577 39.000 -0.013 0.000 1.285 97 F HN 0.604 nan 8.300 nan 0.000 0.440 98 M N 7.594 126.687 119.600 -0.845 0.000 2.267 98 M HA 0.587 5.065 4.480 -0.003 0.000 0.289 98 M C -2.811 172.822 176.300 -1.113 0.000 1.043 98 M CA -2.392 52.495 55.300 -0.688 0.000 0.928 98 M CB 2.055 34.457 32.600 -0.330 0.000 1.613 98 M HN 0.226 nan 8.290 nan 0.000 0.450 99 P HA 0.028 nan 4.420 nan 0.000 0.267 99 P C 0.027 177.193 177.300 -0.223 0.000 1.200 99 P CA 0.033 62.939 63.100 -0.322 0.000 0.772 99 P CB 0.468 32.136 31.700 -0.055 0.000 0.855 100 Q N 1.606 121.339 119.800 -0.112 0.000 2.248 100 Q HA -0.198 4.140 4.340 -0.003 0.000 0.208 100 Q C 1.339 177.324 176.000 -0.026 0.000 0.984 100 Q CA 2.369 58.138 55.803 -0.057 0.000 0.875 100 Q CB -0.450 28.284 28.738 -0.006 0.000 0.910 100 Q HN 0.634 nan 8.270 nan 0.000 0.433 101 T N -3.504 111.031 114.554 -0.031 0.000 2.929 101 T HA -0.055 4.294 4.350 -0.003 0.000 0.271 101 T C 1.314 176.024 174.700 0.016 0.000 1.085 101 T CA 1.100 63.192 62.100 -0.013 0.000 1.125 101 T CB -0.169 68.672 68.868 -0.044 0.000 0.874 101 T HN 0.312 nan 8.240 nan 0.000 0.494 102 G N -0.051 108.752 108.800 0.005 0.000 3.936 102 G HA2 0.534 4.492 3.960 -0.003 0.000 0.296 102 G HA3 0.534 4.492 3.960 -0.003 0.000 0.296 102 G C 0.292 175.303 174.900 0.185 0.000 1.121 102 G CA -0.399 44.802 45.100 0.168 0.000 0.899 102 G HN 0.384 nan 8.290 nan 0.000 0.542 103 M N 0.115 119.774 119.600 0.098 0.000 3.056 103 M HA 0.414 4.892 4.480 -0.003 0.000 0.457 103 M C 0.566 176.897 176.300 0.051 0.000 1.407 103 M CA 0.091 55.412 55.300 0.035 0.000 0.797 103 M CB 0.661 33.226 32.600 -0.058 0.000 1.522 103 M HN 0.271 nan 8.290 nan 0.000 0.531 104 G N -0.041 108.806 108.800 0.079 0.000 2.693 104 G HA2 0.102 4.060 3.960 -0.003 0.000 0.119 104 G HA3 0.102 4.060 3.960 -0.003 0.000 0.119 104 G C -0.126 174.816 174.900 0.071 0.000 1.063 104 G CA 0.079 45.221 45.100 0.071 0.000 1.405 104 G HN 0.110 nan 8.290 nan 0.000 0.626 105 I N 2.375 122.980 120.570 0.057 0.000 3.578 105 I HA 0.308 4.476 4.170 -0.003 0.000 0.295 105 I C 0.825 176.980 176.117 0.063 0.000 1.280 105 I CA -0.400 60.932 61.300 0.054 0.000 1.347 105 I CB -0.274 37.750 38.000 0.041 0.000 1.051 105 I HN 0.316 nan 8.210 nan 0.000 0.460 106 N N 2.720 121.463 118.700 0.071 0.000 2.411 106 N HA -0.013 4.725 4.740 -0.003 0.000 0.261 106 N C -2.312 173.268 175.510 0.116 0.000 1.248 106 N CA -0.914 52.185 53.050 0.083 0.000 0.885 106 N CB 0.604 39.136 38.487 0.075 0.000 1.062 106 N HN -0.003 nan 8.380 nan 0.000 0.471 107 P HA -0.048 nan 4.420 nan 0.000 0.264 107 P C 0.506 177.937 177.300 0.218 0.000 1.183 107 P CA -0.046 63.138 63.100 0.140 0.000 0.763 107 P CB 0.209 31.990 31.700 0.135 0.000 0.807 108 F N 3.517 123.492 119.950 0.041 0.000 2.120 108 F HA -0.226 4.299 4.527 -0.002 0.000 0.300 108 F C 1.625 177.678 175.800 0.421 0.000 1.095 108 F CA 1.682 59.752 58.000 0.117 0.000 1.249 108 F CB -0.369 38.498 39.000 -0.221 0.000 0.995 108 F HN 0.176 nan 8.300 nan 0.000 0.480 109 F N 0.527 120.651 119.950 0.290 0.000 2.451 109 F HA -0.102 4.423 4.527 -0.002 0.000 0.299 109 F C 1.937 177.794 175.800 0.096 0.000 1.101 109 F CA 0.890 59.002 58.000 0.188 0.000 1.436 109 F CB -0.937 38.173 39.000 0.182 0.000 1.074 109 F HN 0.045 nan 8.300 nan 0.000 0.553 110 D N -0.191 120.366 120.400 0.262 0.000 2.340 110 D HA 0.164 4.802 4.640 -0.003 0.000 0.217 110 D C 0.805 177.132 176.300 0.044 0.000 1.081 110 D CA 0.177 54.257 54.000 0.133 0.000 0.842 110 D CB 0.005 40.875 40.800 0.116 0.000 0.934 110 D HN 0.033 nan 8.370 nan 0.000 0.511 111 A N 2.319 125.140 122.820 0.003 0.000 2.396 111 A HA 0.403 4.722 4.320 -0.003 0.000 0.279 111 A C -2.227 175.212 177.584 -0.241 0.000 1.165 111 A CA -0.975 50.953 52.037 -0.181 0.000 0.824 111 A CB 0.129 18.875 19.000 -0.422 0.000 1.100 111 A HN -0.110 nan 8.150 nan 0.000 0.516 112 P HA 0.043 nan 4.420 nan 0.000 0.271 112 P C 0.332 177.515 177.300 -0.195 0.000 1.216 112 P CA -0.092 62.927 63.100 -0.134 0.000 0.776 112 P CB 0.311 31.956 31.700 -0.092 0.000 0.881 113 Y N 3.360 123.507 120.300 -0.255 0.000 2.384 113 Y HA -0.245 4.303 4.550 -0.003 0.000 0.289 113 Y C 2.188 177.964 175.900 -0.207 0.000 1.152 113 Y CA 1.888 59.821 58.100 -0.278 0.000 1.258 113 Y CB -0.781 37.552 38.460 -0.211 0.000 0.979 113 Y HN 0.449 nan 8.280 nan 0.000 0.549 114 A N -0.021 122.654 122.820 -0.240 0.000 1.902 114 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 114 A C 2.007 179.421 177.584 -0.282 0.000 1.181 114 A CA 1.990 53.874 52.037 -0.255 0.000 0.623 114 A CB -0.743 18.185 19.000 -0.121 0.000 0.818 114 A HN 0.481 nan 8.150 nan 0.000 0.443 115 D N -0.326 119.927 120.400 -0.244 0.000 2.144 115 D HA -0.093 4.545 4.640 -0.003 0.000 0.199 115 D C 2.052 178.179 176.300 -0.289 0.000 0.984 115 D CA 1.399 55.275 54.000 -0.207 0.000 0.834 115 D CB -0.391 40.298 40.800 -0.184 0.000 0.955 115 D HN 0.244 nan 8.370 nan 0.000 0.465 116 V N 0.539 120.173 119.914 -0.467 0.000 2.323 116 V HA -0.176 3.942 4.120 -0.003 0.000 0.244 116 V C 2.578 178.420 176.094 -0.420 0.000 1.041 116 V CA 1.667 63.670 62.300 -0.495 0.000 1.025 116 V CB -0.471 30.914 31.823 -0.730 0.000 0.656 116 V HN 0.187 nan 8.190 nan 0.000 0.451 117 S N -0.591 114.676 115.700 -0.722 0.000 2.382 117 S HA -0.276 4.193 4.470 -0.003 0.000 0.228 117 S C 2.116 176.582 174.600 -0.224 0.000 1.027 117 S CA 2.122 59.968 58.200 -0.591 0.000 0.991 117 S CB -0.262 62.428 63.200 -0.852 0.000 0.823 117 S HN 0.587 nan 8.310 nan 0.000 0.469 118 K N 0.069 120.368 120.400 -0.168 0.000 2.026 118 K HA -0.054 4.265 4.320 -0.003 0.000 0.208 118 K C 2.190 178.840 176.600 0.083 0.000 1.048 118 K CA 1.427 57.715 56.287 0.002 0.000 0.929 118 K CB -0.852 31.669 32.500 0.035 0.000 0.713 118 K HN 0.441 nan 8.250 nan 0.000 0.439 119 G N 1.162 109.984 108.800 0.037 0.000 2.422 119 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.218 119 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.218 119 G C 1.485 176.441 174.900 0.092 0.000 1.146 119 G CA 0.817 45.954 45.100 0.062 0.000 0.769 119 G HN 0.268 nan 8.290 nan 0.000 0.547 120 I N -0.151 120.461 120.570 0.070 0.000 2.315 120 I HA -0.149 4.019 4.170 -0.003 0.000 0.248 120 I C 2.542 178.782 176.117 0.205 0.000 1.117 120 I CA 1.005 62.379 61.300 0.123 0.000 1.404 120 I CB -0.354 37.706 38.000 0.099 0.000 1.071 120 I HN 0.143 nan 8.210 nan 0.000 0.419 121 H N 1.602 120.701 119.070 0.047 0.000 2.319 121 H HA -0.130 4.424 4.556 -0.003 0.000 0.299 121 H C 2.112 177.535 175.328 0.159 0.000 1.092 121 H CA 1.898 57.989 56.048 0.072 0.000 1.302 121 H CB -0.107 29.635 29.762 -0.034 0.000 1.373 121 H HN 0.279 nan 8.280 nan 0.000 0.497 122 I N -0.844 119.841 120.570 0.191 0.000 2.400 122 I HA -0.136 4.033 4.170 -0.003 0.000 0.248 122 I C 2.307 178.542 176.117 0.197 0.000 1.109 122 I CA 0.945 62.300 61.300 0.092 0.000 1.425 122 I CB -0.057 37.961 38.000 0.030 0.000 1.094 122 I HN 0.095 nan 8.210 nan 0.000 0.425 123 S N 0.323 116.147 115.700 0.207 0.000 2.446 123 S HA 0.136 4.604 4.470 -0.003 0.000 0.225 123 S C 1.783 176.517 174.600 0.223 0.000 1.016 123 S CA 1.006 59.339 58.200 0.222 0.000 0.943 123 S CB 0.264 63.557 63.200 0.155 0.000 0.786 123 S HN 0.504 nan 8.310 nan 0.000 0.508 124 A N -0.327 122.623 122.820 0.215 0.000 1.995 124 A HA 0.340 4.659 4.320 -0.003 0.000 0.200 124 A C 1.677 179.389 177.584 0.214 0.000 1.566 124 A CA -0.020 52.123 52.037 0.175 0.000 0.895 124 A CB -0.902 18.195 19.000 0.162 0.000 1.046 124 A HN 0.397 nan 8.150 nan 0.000 0.523 125 Y N 2.370 122.765 120.300 0.158 0.000 2.224 125 Y HA -0.212 4.336 4.550 -0.003 0.000 0.289 125 Y C 2.713 178.715 175.900 0.170 0.000 1.146 125 Y CA 2.242 60.431 58.100 0.148 0.000 1.182 125 Y CB -0.028 38.515 38.460 0.138 0.000 0.983 125 Y HN 0.406 nan 8.280 nan 0.000 0.524 126 S N -1.020 114.856 115.700 0.292 0.000 2.442 126 S HA -0.274 4.194 4.470 -0.003 0.000 0.236 126 S C 1.850 176.520 174.600 0.117 0.000 1.007 126 S CA 1.077 59.408 58.200 0.218 0.000 0.965 126 S CB -1.231 62.154 63.200 0.308 0.000 0.773 126 S HN 0.652 nan 8.310 nan 0.000 0.504 127 Y N 2.701 122.909 120.300 -0.153 0.000 2.145 127 Y HA -0.019 4.530 4.550 -0.002 0.000 0.286 127 Y C 2.658 178.436 175.900 -0.203 0.000 1.145 127 Y CA 0.981 58.845 58.100 -0.394 0.000 1.148 127 Y CB -0.987 37.180 38.460 -0.489 0.000 0.981 127 Y HN 0.333 nan 8.280 nan 0.000 0.507 128 A N -0.582 122.122 122.820 -0.193 0.000 1.898 128 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 128 A C 2.467 179.862 177.584 -0.315 0.000 1.181 128 A CA 2.160 54.033 52.037 -0.273 0.000 0.620 128 A CB -1.349 17.484 19.000 -0.279 0.000 0.819 128 A HN 0.570 nan 8.150 nan 0.000 0.442 129 S N -0.625 114.866 115.700 -0.348 0.000 2.402 129 S HA -0.109 4.359 4.470 -0.003 0.000 0.229 129 S C 2.008 176.535 174.600 -0.122 0.000 1.021 129 S CA 1.511 59.578 58.200 -0.221 0.000 0.974 129 S CB -0.554 62.560 63.200 -0.144 0.000 0.800 129 S HN 0.481 nan 8.310 nan 0.000 0.484 130 M N 1.199 120.729 119.600 -0.116 0.000 2.229 130 M HA 0.023 4.502 4.480 -0.003 0.000 0.264 130 M C 2.663 178.854 176.300 -0.181 0.000 1.063 130 M CA 1.401 56.640 55.300 -0.101 0.000 1.114 130 M CB -0.660 31.924 32.600 -0.027 0.000 1.387 130 M HN 0.611 nan 8.290 nan 0.000 0.420 131 A N 0.391 123.043 122.820 -0.281 0.000 1.872 131 A HA -0.168 4.150 4.320 -0.003 0.000 0.214 131 A C 2.150 179.606 177.584 -0.214 0.000 1.187 131 A CA 1.631 53.496 52.037 -0.287 0.000 0.614 131 A CB -0.627 18.164 19.000 -0.347 0.000 0.826 131 A HN 0.410 nan 8.150 nan 0.000 0.442 132 K N -0.052 120.247 120.400 -0.169 0.000 2.074 132 K HA -0.183 4.135 4.320 -0.003 0.000 0.209 132 K C 2.039 178.580 176.600 -0.097 0.000 1.048 132 K CA 1.565 57.784 56.287 -0.113 0.000 0.926 132 K CB -0.315 32.137 32.500 -0.081 0.000 0.713 132 K HN 0.372 nan 8.250 nan 0.000 0.444 133 A N 0.773 123.539 122.820 -0.090 0.000 1.930 133 A HA 0.005 4.323 4.320 -0.003 0.000 0.215 133 A C 2.063 179.600 177.584 -0.079 0.000 1.176 133 A CA 0.869 52.870 52.037 -0.060 0.000 0.632 133 A CB -0.175 18.804 19.000 -0.036 0.000 0.819 133 A HN 0.309 nan 8.150 nan 0.000 0.445 134 L N -1.054 120.099 121.223 -0.117 0.000 2.357 134 L HA 0.106 4.444 4.340 -0.003 0.000 0.211 134 L C 2.299 179.056 176.870 -0.189 0.000 1.075 134 L CA 0.134 54.900 54.840 -0.123 0.000 0.830 134 L CB -0.352 41.643 42.059 -0.107 0.000 0.996 134 L HN 0.298 nan 8.230 nan 0.000 0.467 135 L N 0.629 121.670 121.223 -0.304 0.000 2.021 135 L HA -0.213 4.125 4.340 -0.003 0.000 0.215 135 L C -0.349 176.196 176.870 -0.543 0.000 1.074 135 L CA 1.782 56.271 54.840 -0.585 0.000 0.760 135 L CB -1.646 39.859 42.059 -0.923 0.000 0.889 135 L HN 0.202 nan 8.230 nan 0.000 0.433 136 P HA -0.159 nan 4.420 nan 0.000 0.224 136 P C 0.832 178.144 177.300 0.019 0.000 1.142 136 P CA 1.357 64.466 63.100 0.016 0.000 0.778 136 P CB -0.143 31.577 31.700 0.033 0.000 0.764 137 I N -7.240 113.304 120.570 -0.043 0.000 3.569 137 I HA 0.355 4.524 4.170 -0.003 0.000 0.334 137 I C 0.026 176.124 176.117 -0.030 0.000 1.570 137 I CA -0.227 61.062 61.300 -0.018 0.000 1.082 137 I CB -0.172 37.817 38.000 -0.019 0.000 1.323 137 I HN -0.285 nan 8.210 nan 0.000 0.489 138 M N 1.498 121.071 119.600 -0.044 0.000 2.364 138 M HA 0.436 4.914 4.480 -0.003 0.000 0.334 138 M C -0.433 175.883 176.300 0.028 0.000 1.107 138 M CA -0.524 54.755 55.300 -0.035 0.000 0.988 138 M CB 1.550 34.092 32.600 -0.097 0.000 1.673 138 M HN 0.124 nan 8.290 nan 0.000 0.441 139 N N 2.953 121.666 118.700 0.022 0.000 2.453 139 N HA 0.270 5.009 4.740 -0.003 0.000 0.253 139 N C -2.471 173.066 175.510 0.046 0.000 1.252 139 N CA -1.014 52.056 53.050 0.034 0.000 0.917 139 N CB 0.046 38.542 38.487 0.016 0.000 1.117 139 N HN 0.268 nan 8.380 nan 0.000 0.442 140 P HA 0.084 nan 4.420 nan 0.000 0.267 140 P C 0.775 178.086 177.300 0.020 0.000 1.200 140 P CA 0.499 63.625 63.100 0.043 0.000 0.772 140 P CB 0.408 32.124 31.700 0.026 0.000 0.855 141 G N 1.075 109.884 108.800 0.015 0.000 2.179 141 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.260 141 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.260 141 G C 0.683 175.581 174.900 -0.002 0.000 0.977 141 G CA -0.077 45.020 45.100 -0.004 0.000 0.641 141 G HN 0.898 nan 8.290 nan 0.000 0.533 142 G N -0.429 108.376 108.800 0.008 0.000 2.667 142 G HA2 0.526 4.485 3.960 -0.003 0.000 0.250 142 G HA3 0.526 4.485 3.960 -0.003 0.000 0.250 142 G C 0.163 175.067 174.900 0.008 0.000 1.212 142 G CA 1.038 46.141 45.100 0.005 0.000 0.874 142 G HN 1.452 nan 8.290 nan 0.000 0.561 143 S N -0.841 114.865 115.700 0.010 0.000 2.571 143 S HA 0.583 5.052 4.470 -0.003 0.000 0.284 143 S C -0.561 174.054 174.600 0.024 0.000 1.128 143 S CA -0.835 57.379 58.200 0.023 0.000 0.970 143 S CB 0.783 64.003 63.200 0.033 0.000 1.039 143 S HN 0.444 nan 8.310 nan 0.000 0.485 144 I N 4.210 124.801 120.570 0.035 0.000 2.377 144 I HA 0.567 4.735 4.170 -0.003 0.000 0.293 144 I C -0.820 175.384 176.117 0.145 0.000 0.987 144 I CA -0.919 60.414 61.300 0.055 0.000 1.185 144 I CB 1.897 39.888 38.000 -0.015 0.000 1.341 144 I HN 0.331 nan 8.210 nan 0.000 0.455 145 V N 4.500 124.524 119.914 0.183 0.000 2.638 145 V HA 0.749 4.868 4.120 -0.003 0.000 0.306 145 V C 0.239 176.502 176.094 0.283 0.000 1.052 145 V CA -0.476 61.937 62.300 0.188 0.000 0.885 145 V CB 1.819 33.711 31.823 0.115 0.000 0.999 145 V HN 0.928 nan 8.190 nan 0.000 0.424 146 G N 3.607 112.508 108.800 0.169 0.000 2.537 146 G HA2 0.738 4.696 3.960 -0.003 0.000 0.308 146 G HA3 0.738 4.696 3.960 -0.003 0.000 0.308 146 G C -1.078 173.833 174.900 0.019 0.000 1.237 146 G CA -0.860 44.297 45.100 0.094 0.000 0.968 146 G HN 0.373 nan 8.290 nan 0.000 0.481 147 M N 1.350 121.004 119.600 0.090 0.000 2.268 147 M HA 0.445 4.923 4.480 -0.003 0.000 0.344 147 M C -1.172 175.164 176.300 0.059 0.000 1.106 147 M CA -0.924 54.423 55.300 0.079 0.000 1.010 147 M CB 1.422 34.099 32.600 0.129 0.000 1.649 147 M HN 0.539 nan 8.290 nan 0.000 0.443 148 D N 1.549 121.974 120.400 0.042 0.000 2.490 148 D HA 0.623 5.262 4.640 -0.003 0.000 0.232 148 D C -1.954 174.453 176.300 0.179 0.000 1.053 148 D CA -0.247 53.790 54.000 0.062 0.000 0.914 148 D CB 1.987 42.745 40.800 -0.069 0.000 1.431 148 D HN 0.380 nan 8.370 nan 0.000 0.483 149 F N 1.763 121.735 119.950 0.037 0.000 2.612 149 F HA 0.219 4.744 4.527 -0.002 0.000 0.332 149 F C -0.581 175.256 175.800 0.061 0.000 1.167 149 F CA -1.002 56.992 58.000 -0.009 0.000 0.970 149 F CB 1.204 40.121 39.000 -0.139 0.000 1.234 149 F HN 0.126 nan 8.300 nan 0.000 0.453 150 D N 8.131 128.326 120.400 -0.342 0.000 2.660 150 D HA -0.024 4.614 4.640 -0.003 0.000 0.253 150 D C -1.840 174.398 176.300 -0.104 0.000 1.256 150 D CA -0.541 53.371 54.000 -0.145 0.000 0.914 150 D CB 0.909 41.628 40.800 -0.135 0.000 1.137 150 D HN 0.304 nan 8.370 nan 0.000 0.542 151 P HA 0.044 nan 4.420 nan 0.000 0.272 151 P C 0.805 178.139 177.300 0.056 0.000 1.408 151 P CA -0.074 63.092 63.100 0.110 0.000 0.996 151 P CB 0.085 31.887 31.700 0.170 0.000 1.481 152 S N -0.453 115.264 115.700 0.027 0.000 2.469 152 S HA -0.032 4.437 4.470 -0.003 0.000 0.238 152 S C 0.968 175.562 174.600 -0.009 0.000 0.998 152 S CA 0.323 58.532 58.200 0.015 0.000 0.957 152 S CB -0.502 62.706 63.200 0.013 0.000 0.764 152 S HN 0.142 nan 8.310 nan 0.000 0.514 153 R N 0.162 120.650 120.500 -0.019 0.000 2.744 153 R HA 0.744 5.082 4.340 -0.003 0.000 0.279 153 R C -0.497 175.792 176.300 -0.019 0.000 0.977 153 R CA -0.281 55.799 56.100 -0.034 0.000 0.906 153 R CB 1.909 32.177 30.300 -0.054 0.000 1.197 153 R HN 0.250 nan 8.270 nan 0.000 0.463 154 A N 3.106 125.899 122.820 -0.045 0.000 2.296 154 A HA 0.760 5.078 4.320 -0.003 0.000 0.264 154 A C -0.019 177.546 177.584 -0.031 0.000 1.097 154 A CA -0.297 51.705 52.037 -0.059 0.000 0.811 154 A CB 0.499 19.410 19.000 -0.148 0.000 1.072 154 A HN 0.827 nan 8.150 nan 0.000 0.495 155 M N -0.928 118.663 119.600 -0.014 0.000 2.790 155 M HA 0.555 5.033 4.480 -0.003 0.000 0.272 155 M C -3.094 173.223 176.300 0.029 0.000 1.168 155 M CA -1.545 53.772 55.300 0.028 0.000 0.829 155 M CB 1.374 34.037 32.600 0.106 0.000 1.675 155 M HN 0.397 nan 8.290 nan 0.000 0.505 156 P HA 0.513 nan 4.420 nan 0.000 0.274 156 P C 0.405 177.760 177.300 0.091 0.000 1.237 156 P CA 0.849 63.971 63.100 0.036 0.000 0.793 156 P CB 1.316 33.034 31.700 0.029 0.000 0.977 157 A N 0.854 123.725 122.820 0.086 0.000 2.070 157 A HA -0.363 3.955 4.320 -0.003 0.000 0.231 157 A C 1.696 179.388 177.584 0.180 0.000 0.501 157 A CA 1.684 53.791 52.037 0.117 0.000 1.119 157 A CB -2.980 16.084 19.000 0.106 0.000 1.430 157 A HN 0.544 nan 8.150 nan 0.000 0.706 158 Y N 1.354 121.684 120.300 0.050 0.000 2.352 158 Y HA 0.002 4.551 4.550 -0.002 0.000 0.292 158 Y C 1.499 177.454 175.900 0.092 0.000 1.136 158 Y CA 1.694 59.834 58.100 0.067 0.000 1.227 158 Y CB -0.203 38.331 38.460 0.123 0.000 0.991 158 Y HN 0.742 nan 8.280 nan 0.000 0.545 159 N N -1.785 116.978 118.700 0.105 0.000 1.194 159 N HA -0.381 4.358 4.740 -0.003 0.000 0.131 159 N C 0.763 176.318 175.510 0.076 0.000 0.688 159 N CA 2.169 55.277 53.050 0.097 0.000 0.927 159 N CB -1.738 36.881 38.487 0.219 0.000 1.224 159 N HN 0.457 nan 8.380 nan 0.000 0.529 160 W N 0.000 121.390 121.300 0.149 0.000 2.678 160 W HA 0.199 4.857 4.660 -0.002 0.000 0.256 160 W C 2.403 178.872 176.519 -0.084 0.000 1.280 160 W CA 0.396 57.786 57.345 0.075 0.000 1.345 160 W CB -0.229 29.200 29.460 -0.052 0.000 1.118 160 W HN 0.381 nan 8.180 nan 0.000 0.629 161 M N 0.242 119.783 119.600 -0.099 0.000 2.279 161 M HA -0.138 4.341 4.480 -0.003 0.000 0.264 161 M C 1.861 177.888 176.300 -0.454 0.000 1.062 161 M CA 1.859 56.910 55.300 -0.415 0.000 1.099 161 M CB -0.934 31.159 32.600 -0.845 0.000 1.394 161 M HN -0.193 nan 8.290 nan 0.000 0.426 162 T N -0.761 113.589 114.554 -0.339 0.000 2.746 162 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 162 T C 1.848 176.606 174.700 0.096 0.000 1.039 162 T CA 1.687 63.827 62.100 0.066 0.000 1.142 162 T CB -0.658 68.305 68.868 0.159 0.000 0.866 162 T HN 0.253 nan 8.240 nan 0.000 0.444 163 V N 1.805 121.776 119.914 0.095 0.000 2.427 163 V HA -0.122 3.996 4.120 -0.003 0.000 0.248 163 V C 2.956 179.157 176.094 0.178 0.000 1.051 163 V CA 1.486 63.885 62.300 0.166 0.000 1.048 163 V CB -1.295 30.707 31.823 0.299 0.000 0.666 163 V HN 0.544 nan 8.190 nan 0.000 0.456 164 A N -0.212 122.701 122.820 0.155 0.000 1.902 164 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 164 A C 2.317 179.975 177.584 0.124 0.000 1.181 164 A CA 1.569 53.686 52.037 0.134 0.000 0.623 164 A CB -0.360 18.697 19.000 0.096 0.000 0.818 164 A HN 0.410 nan 8.150 nan 0.000 0.443 165 K N 0.220 120.699 120.400 0.131 0.000 2.025 165 K HA -0.038 4.280 4.320 -0.003 0.000 0.207 165 K C 2.302 178.971 176.600 0.115 0.000 1.049 165 K CA 1.367 57.744 56.287 0.150 0.000 0.933 165 K CB -0.797 31.862 32.500 0.264 0.000 0.714 165 K HN 0.446 nan 8.250 nan 0.000 0.438 166 S N 1.442 117.215 115.700 0.122 0.000 2.372 166 S HA -0.226 4.243 4.470 -0.003 0.000 0.227 166 S C 2.137 176.796 174.600 0.098 0.000 1.044 166 S CA 1.643 59.904 58.200 0.102 0.000 1.050 166 S CB -0.330 62.931 63.200 0.102 0.000 0.901 166 S HN 0.485 nan 8.310 nan 0.000 0.447 167 A N 1.366 124.254 122.820 0.113 0.000 1.873 167 A HA 0.021 4.340 4.320 -0.003 0.000 0.215 167 A C 2.099 179.740 177.584 0.095 0.000 1.186 167 A CA 1.156 53.262 52.037 0.115 0.000 0.616 167 A CB -0.847 18.235 19.000 0.136 0.000 0.823 167 A HN 0.447 nan 8.150 nan 0.000 0.442 168 L N -0.306 120.961 121.223 0.072 0.000 2.021 168 L HA -0.289 4.049 4.340 -0.003 0.000 0.215 168 L C 2.570 179.419 176.870 -0.035 0.000 1.074 168 L CA 2.394 57.234 54.840 0.001 0.000 0.760 168 L CB -0.496 41.544 42.059 -0.032 0.000 0.889 168 L HN 0.557 nan 8.230 nan 0.000 0.433 169 E N -1.190 119.008 120.200 -0.003 0.000 2.110 169 E HA -0.209 4.140 4.350 -0.003 0.000 0.193 169 E C 2.252 178.877 176.600 0.043 0.000 0.988 169 E CA 1.313 57.707 56.400 -0.010 0.000 0.804 169 E CB -0.004 29.704 29.700 0.014 0.000 0.745 169 E HN 0.383 nan 8.360 nan 0.000 0.458 170 S N 0.067 115.825 115.700 0.097 0.000 2.355 170 S HA -0.121 4.348 4.470 -0.003 0.000 0.222 170 S C 2.145 176.905 174.600 0.267 0.000 1.031 170 S CA 0.752 59.063 58.200 0.185 0.000 0.993 170 S CB -0.062 63.249 63.200 0.186 0.000 0.859 170 S HN 0.050 nan 8.310 nan 0.000 0.453 171 V N 2.646 122.673 119.914 0.187 0.000 2.282 171 V HA -0.229 3.889 4.120 -0.003 0.000 0.249 171 V C 2.332 178.567 176.094 0.236 0.000 1.057 171 V CA 2.233 64.656 62.300 0.206 0.000 1.032 171 V CB -1.089 30.823 31.823 0.149 0.000 0.645 171 V HN 0.558 nan 8.190 nan 0.000 0.447 172 N N 0.410 119.176 118.700 0.111 0.000 2.094 172 N HA -0.233 4.505 4.740 -0.003 0.000 0.191 172 N C 1.914 177.496 175.510 0.121 0.000 1.023 172 N CA 1.882 54.988 53.050 0.094 0.000 0.857 172 N CB -0.247 38.159 38.487 -0.135 0.000 1.013 172 N HN 0.432 nan 8.380 nan 0.000 0.426 173 R N -1.567 118.978 120.500 0.074 0.000 2.115 173 R HA -0.005 4.333 4.340 -0.003 0.000 0.230 173 R C 1.691 177.931 176.300 -0.100 0.000 1.111 173 R CA 1.158 57.237 56.100 -0.034 0.000 0.976 173 R CB -0.265 29.966 30.300 -0.113 0.000 0.870 173 R HN 0.291 nan 8.270 nan 0.000 0.445 174 F N -0.544 119.436 119.950 0.051 0.000 2.293 174 F HA -0.086 4.440 4.527 -0.002 0.000 0.297 174 F C 2.182 178.009 175.800 0.044 0.000 1.089 174 F CA 0.633 58.660 58.000 0.045 0.000 1.377 174 F CB -0.132 38.892 39.000 0.041 0.000 1.051 174 F HN -0.237 nan 8.300 nan 0.000 0.511 175 V N -0.010 120.038 119.914 0.224 0.000 2.407 175 V HA -0.309 3.810 4.120 -0.003 0.000 0.248 175 V C 2.598 178.746 176.094 0.089 0.000 1.055 175 V CA 1.672 64.048 62.300 0.127 0.000 1.049 175 V CB -1.375 30.521 31.823 0.122 0.000 0.662 175 V HN 0.348 nan 8.190 nan 0.000 0.455 176 A N 0.183 123.054 122.820 0.085 0.000 1.948 176 A HA -0.269 4.050 4.320 -0.003 0.000 0.220 176 A C 2.391 179.997 177.584 0.037 0.000 1.177 176 A CA 2.066 54.132 52.037 0.048 0.000 0.636 176 A CB -0.490 18.522 19.000 0.020 0.000 0.815 176 A HN 0.544 nan 8.150 nan 0.000 0.449 177 R N -0.654 119.862 120.500 0.026 0.000 2.070 177 R HA -0.112 4.226 4.340 -0.003 0.000 0.233 177 R C 2.139 178.484 176.300 0.076 0.000 1.137 177 R CA 1.403 57.521 56.100 0.030 0.000 0.945 177 R CB -0.350 29.962 30.300 0.019 0.000 0.845 177 R HN 0.479 nan 8.270 nan 0.000 0.430 178 E N 0.824 121.086 120.200 0.103 0.000 2.051 178 E HA -0.148 4.201 4.350 -0.003 0.000 0.192 178 E C 2.042 178.757 176.600 0.190 0.000 0.991 178 E CA 1.491 57.972 56.400 0.135 0.000 0.799 178 E CB -0.429 29.336 29.700 0.108 0.000 0.748 178 E HN 0.344 nan 8.360 nan 0.000 0.449 179 A N 1.230 124.120 122.820 0.118 0.000 1.972 179 A HA -0.091 4.228 4.320 -0.003 0.000 0.219 179 A C 2.493 180.184 177.584 0.178 0.000 1.169 179 A CA 1.918 54.028 52.037 0.121 0.000 0.635 179 A CB -1.161 17.857 19.000 0.029 0.000 0.810 179 A HN 0.337 nan 8.150 nan 0.000 0.446 180 G N 0.261 109.129 108.800 0.114 0.000 2.469 180 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.219 180 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.219 180 G C 1.592 176.537 174.900 0.075 0.000 1.150 180 G CA 1.231 46.378 45.100 0.077 0.000 0.763 180 G HN 0.647 nan 8.290 nan 0.000 0.561 181 K N -0.622 119.824 120.400 0.076 0.000 2.211 181 K HA -0.100 4.219 4.320 -0.003 0.000 0.204 181 K C 1.830 178.346 176.600 -0.140 0.000 1.047 181 K CA 1.152 57.410 56.287 -0.049 0.000 0.935 181 K CB -0.235 32.198 32.500 -0.111 0.000 0.728 181 K HN 0.504 nan 8.250 nan 0.000 0.452 182 Y N -0.006 120.290 120.300 -0.007 0.000 2.466 182 Y HA 0.166 4.714 4.550 -0.003 0.000 0.272 182 Y C 1.353 177.247 175.900 -0.010 0.000 1.169 182 Y CA 0.254 58.349 58.100 -0.009 0.000 1.285 182 Y CB 0.504 38.958 38.460 -0.011 0.000 1.078 182 Y HN 0.212 nan 8.280 nan 0.000 0.523 183 G N 0.606 109.476 108.800 0.117 0.000 2.176 183 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.252 183 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.252 183 G C -0.441 174.498 174.900 0.065 0.000 1.024 183 G CA 0.265 45.403 45.100 0.064 0.000 0.755 183 G HN 0.147 nan 8.290 nan 0.000 0.507 184 V N -0.125 119.840 119.914 0.085 0.000 2.555 184 V HA 0.660 4.779 4.120 -0.003 0.000 0.302 184 V C 0.686 176.804 176.094 0.040 0.000 1.038 184 V CA -1.034 61.297 62.300 0.052 0.000 0.887 184 V CB 1.741 33.585 31.823 0.034 0.000 0.991 184 V HN 0.410 nan 8.190 nan 0.000 0.434 185 R N 1.860 122.378 120.500 0.029 0.000 2.528 185 R HA 0.686 5.025 4.340 -0.003 0.000 0.271 185 R C -0.173 176.154 176.300 0.045 0.000 1.056 185 R CA -0.053 56.068 56.100 0.034 0.000 1.117 185 R CB 1.373 31.691 30.300 0.030 0.000 1.085 185 R HN 0.730 nan 8.270 nan 0.000 0.530 186 S N 0.837 116.575 115.700 0.062 0.000 2.571 186 S HA 0.622 5.091 4.470 -0.003 0.000 0.284 186 S C -1.417 173.240 174.600 0.096 0.000 1.128 186 S CA -0.746 57.522 58.200 0.113 0.000 0.970 186 S CB 0.616 63.905 63.200 0.148 0.000 1.039 186 S HN 0.679 nan 8.310 nan 0.000 0.485 187 N N 1.711 120.471 118.700 0.100 0.000 2.710 187 N HA 0.569 5.307 4.740 -0.003 0.000 0.257 187 N C -2.195 173.295 175.510 -0.033 0.000 1.327 187 N CA -0.695 52.364 53.050 0.016 0.000 0.861 187 N CB 0.985 39.480 38.487 0.014 0.000 1.532 187 N HN 0.358 nan 8.380 nan 0.000 0.499 188 L N 1.129 122.285 121.223 -0.111 0.000 2.334 188 L HA 0.600 4.938 4.340 -0.003 0.000 0.276 188 L C -0.854 175.927 176.870 -0.147 0.000 1.014 188 L CA -0.916 53.829 54.840 -0.158 0.000 0.815 188 L CB 1.877 43.802 42.059 -0.224 0.000 1.268 188 L HN 0.367 nan 8.230 nan 0.000 0.428 189 V N 2.761 122.615 119.914 -0.100 0.000 2.350 189 V HA 0.644 4.762 4.120 -0.003 0.000 0.276 189 V C 0.297 176.319 176.094 -0.119 0.000 1.028 189 V CA -0.857 61.384 62.300 -0.098 0.000 0.860 189 V CB 1.174 32.995 31.823 -0.004 0.000 0.990 189 V HN 0.851 nan 8.190 nan 0.000 0.453 190 A N 4.726 127.391 122.820 -0.258 0.000 2.279 190 A HA 0.821 5.139 4.320 -0.003 0.000 0.306 190 A C 0.384 177.935 177.584 -0.055 0.000 1.300 190 A CA -0.084 51.834 52.037 -0.198 0.000 0.925 190 A CB 0.391 19.142 19.000 -0.415 0.000 1.152 190 A HN 1.151 nan 8.150 nan 0.000 0.544 191 A N 2.495 125.344 122.820 0.047 0.000 2.311 191 A HA 0.815 5.133 4.320 -0.003 0.000 0.334 191 A C 0.760 178.329 177.584 -0.025 0.000 1.139 191 A CA -0.007 52.074 52.037 0.074 0.000 0.830 191 A CB 0.671 19.761 19.000 0.149 0.000 1.234 191 A HN 1.456 nan 8.150 nan 0.000 0.483 192 G N 0.125 108.687 108.800 -0.396 0.000 2.653 192 G HA2 0.508 4.466 3.960 -0.003 0.000 0.265 192 G HA3 0.508 4.466 3.960 -0.003 0.000 0.265 192 G C -2.521 172.090 174.900 -0.480 0.000 1.237 192 G CA -1.172 43.279 45.100 -1.082 0.000 0.946 192 G HN 0.569 nan 8.290 nan 0.000 0.522 193 P HA 0.262 nan 4.420 nan 0.000 0.271 193 P C -0.703 176.660 177.300 0.104 0.000 1.220 193 P CA 0.080 63.004 63.100 -0.294 0.000 0.768 193 P CB 1.156 32.624 31.700 -0.388 0.000 0.848 194 I N 3.359 123.943 120.570 0.022 0.000 2.608 194 I HA 0.309 4.477 4.170 -0.003 0.000 0.295 194 I C 0.927 177.033 176.117 -0.018 0.000 1.049 194 I CA -1.054 60.262 61.300 0.027 0.000 1.063 194 I CB 2.084 40.103 38.000 0.032 0.000 1.248 194 I HN 0.218 nan 8.210 nan 0.000 0.424 195 R N 3.613 124.098 120.500 -0.025 0.000 2.441 195 R HA 0.268 4.607 4.340 -0.003 0.000 0.300 195 R C 0.131 176.427 176.300 -0.007 0.000 1.284 195 R CA -0.071 56.016 56.100 -0.021 0.000 1.069 195 R CB 0.014 30.300 30.300 -0.023 0.000 1.087 195 R HN 0.749 nan 8.270 nan 0.000 0.519 196 T N -1.856 112.699 114.554 0.001 0.000 2.910 196 T HA 0.209 4.557 4.350 -0.003 0.000 0.287 196 T C 1.235 175.946 174.700 0.018 0.000 1.050 196 T CA -1.050 61.062 62.100 0.020 0.000 1.011 196 T CB 1.257 70.147 68.868 0.037 0.000 1.195 196 T HN 0.304 nan 8.240 nan 0.000 0.540 197 L N 0.514 121.753 121.223 0.027 0.000 2.081 197 L HA -0.084 4.255 4.340 -0.003 0.000 0.212 197 L C 2.737 179.633 176.870 0.043 0.000 1.080 197 L CA 2.491 57.350 54.840 0.032 0.000 0.754 197 L CB -1.201 40.882 42.059 0.040 0.000 0.893 197 L HN 0.981 nan 8.230 nan 0.000 0.433 198 A N -0.657 122.194 122.820 0.051 0.000 1.929 198 A HA -0.250 4.069 4.320 -0.003 0.000 0.216 198 A C 2.272 179.871 177.584 0.025 0.000 1.176 198 A CA 1.482 53.553 52.037 0.057 0.000 0.628 198 A CB -0.462 18.580 19.000 0.070 0.000 0.816 198 A HN 0.510 nan 8.150 nan 0.000 0.444 199 M N 0.220 119.820 119.600 0.000 0.000 2.108 199 M HA -0.104 4.374 4.480 -0.003 0.000 0.261 199 M C -0.012 176.284 176.300 -0.008 0.000 1.066 199 M CA 1.345 56.628 55.300 -0.028 0.000 1.107 199 M CB -0.112 32.460 32.600 -0.048 0.000 1.356 199 M HN 0.289 nan 8.290 nan 0.000 0.406 200 S N 1.294 116.997 115.700 0.005 0.000 2.835 200 S HA 0.634 5.103 4.470 -0.003 0.000 0.286 200 S C -0.509 174.106 174.600 0.026 0.000 1.194 200 S CA -0.455 57.752 58.200 0.013 0.000 1.031 200 S CB 0.260 63.466 63.200 0.011 0.000 1.216 200 S HN 0.454 nan 8.310 nan 0.000 0.502 201 A N 2.881 125.718 122.820 0.028 0.000 2.608 201 A HA 0.706 5.024 4.320 -0.003 0.000 0.292 201 A C -0.922 176.671 177.584 0.015 0.000 1.066 201 A CA -0.715 51.334 52.037 0.020 0.000 0.676 201 A CB 0.782 19.795 19.000 0.021 0.000 1.277 201 A HN 0.420 nan 8.150 nan 0.000 0.413 211 A N 0.510 123.341 122.820 0.018 0.000 1.848 211 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 211 A C 1.960 179.554 177.584 0.017 0.000 1.220 211 A CA 3.046 55.094 52.037 0.017 0.000 0.645 211 A CB -1.783 17.226 19.000 0.015 0.000 0.842 211 A HN 0.612 nan 8.150 nan 0.000 0.451 212 G N -1.001 107.808 108.800 0.015 0.000 2.476 212 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.218 212 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.218 212 G C 1.738 176.650 174.900 0.020 0.000 1.164 212 G CA 1.946 47.055 45.100 0.015 0.000 0.768 212 G HN 1.046 nan 8.290 nan 0.000 0.560 213 A N -0.189 122.643 122.820 0.021 0.000 2.014 213 A HA 0.036 4.355 4.320 -0.003 0.000 0.218 213 A C 2.297 179.899 177.584 0.029 0.000 1.163 213 A CA 1.769 53.820 52.037 0.023 0.000 0.652 213 A CB -0.261 18.751 19.000 0.021 0.000 0.808 213 A HN 0.462 nan 8.150 nan 0.000 0.449 214 Q N -0.692 119.126 119.800 0.030 0.000 2.245 214 Q HA 0.044 4.383 4.340 -0.003 0.000 0.201 214 Q C 1.821 177.847 176.000 0.043 0.000 0.955 214 Q CA 0.961 56.785 55.803 0.036 0.000 0.870 214 Q CB -0.163 28.595 28.738 0.034 0.000 0.945 214 Q HN 0.746 nan 8.270 nan 0.000 0.461 215 I N 0.524 121.115 120.570 0.035 0.000 2.163 215 I HA -0.313 3.855 4.170 -0.003 0.000 0.240 215 I C 2.674 178.822 176.117 0.052 0.000 1.081 215 I CA 1.223 62.546 61.300 0.038 0.000 1.353 215 I CB -0.379 37.635 38.000 0.023 0.000 1.054 215 I HN 0.291 nan 8.210 nan 0.000 0.407 216 Q N 1.277 121.104 119.800 0.044 0.000 2.152 216 Q HA -0.245 4.094 4.340 -0.003 0.000 0.206 216 Q C 2.262 178.301 176.000 0.064 0.000 0.985 216 Q CA 1.843 57.675 55.803 0.049 0.000 0.863 216 Q CB -0.138 28.622 28.738 0.036 0.000 0.904 216 Q HN 0.544 nan 8.270 nan 0.000 0.422 217 L N 0.247 121.507 121.223 0.062 0.000 2.240 217 L HA -0.122 4.216 4.340 -0.003 0.000 0.211 217 L C 2.411 179.341 176.870 0.100 0.000 1.106 217 L CA 0.146 55.027 54.840 0.069 0.000 0.793 217 L CB -0.160 41.931 42.059 0.053 0.000 0.927 217 L HN 0.309 nan 8.230 nan 0.000 0.446 218 L N -0.520 120.771 121.223 0.112 0.000 2.044 218 L HA -0.136 4.203 4.340 -0.003 0.000 0.205 218 L C 2.525 179.529 176.870 0.223 0.000 1.075 218 L CA 1.637 56.578 54.840 0.167 0.000 0.747 218 L CB -0.503 41.634 42.059 0.130 0.000 0.903 218 L HN 0.109 nan 8.230 nan 0.000 0.435 219 E N 0.271 120.576 120.200 0.175 0.000 2.049 219 E HA -0.299 4.050 4.350 -0.003 0.000 0.198 219 E C 2.082 178.815 176.600 0.222 0.000 1.007 219 E CA 2.042 58.564 56.400 0.204 0.000 0.809 219 E CB -0.086 29.688 29.700 0.124 0.000 0.749 219 E HN 0.654 nan 8.360 nan 0.000 0.450 220 E N -0.876 119.417 120.200 0.154 0.000 2.051 220 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 220 E C 2.041 178.722 176.600 0.134 0.000 0.991 220 E CA 0.996 57.471 56.400 0.125 0.000 0.799 220 E CB -0.316 29.434 29.700 0.082 0.000 0.748 220 E HN 0.346 nan 8.360 nan 0.000 0.449 221 G N 0.793 109.678 108.800 0.141 0.000 2.421 221 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.216 221 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.216 221 G C 1.219 176.181 174.900 0.103 0.000 1.171 221 G CA 0.377 45.537 45.100 0.100 0.000 0.775 221 G HN 0.297 nan 8.290 nan 0.000 0.543 222 W N 1.388 122.713 121.300 0.042 0.000 2.355 222 W HA -0.095 4.564 4.660 -0.002 0.000 0.309 222 W C 2.140 178.708 176.519 0.082 0.000 1.206 222 W CA 1.788 59.142 57.345 0.014 0.000 1.284 222 W CB -0.408 29.040 29.460 -0.021 0.000 1.145 222 W HN 0.317 nan 8.180 nan 0.000 0.502 223 D N -0.132 120.519 120.400 0.419 0.000 2.116 223 D HA -0.262 4.377 4.640 -0.003 0.000 0.193 223 D C 2.174 178.568 176.300 0.156 0.000 0.998 223 D CA 2.232 56.423 54.000 0.318 0.000 0.836 223 D CB -0.274 40.676 40.800 0.250 0.000 0.951 223 D HN 0.276 nan 8.370 nan 0.000 0.449 224 Q N -0.490 119.363 119.800 0.087 0.000 2.050 224 Q HA -0.101 4.238 4.340 -0.003 0.000 0.202 224 Q C 2.464 178.448 176.000 -0.027 0.000 0.980 224 Q CA 1.049 56.867 55.803 0.025 0.000 0.840 224 Q CB -0.117 28.624 28.738 0.006 0.000 0.898 224 Q HN 0.203 nan 8.270 nan 0.000 0.424 225 R N 0.532 120.975 120.500 -0.095 0.000 2.090 225 R HA 0.078 4.417 4.340 -0.003 0.000 0.228 225 R C 0.301 176.503 176.300 -0.164 0.000 1.110 225 R CA 0.497 56.486 56.100 -0.184 0.000 0.973 225 R CB -0.038 30.057 30.300 -0.343 0.000 0.869 225 R HN 0.132 nan 8.270 nan 0.000 0.440 226 A N 1.718 124.472 122.820 -0.110 0.000 2.505 226 A HA 0.129 4.448 4.320 -0.003 0.000 0.271 226 A C -1.858 175.750 177.584 0.040 0.000 1.112 226 A CA -1.075 50.965 52.037 0.006 0.000 0.781 226 A CB 0.247 19.364 19.000 0.195 0.000 1.059 226 A HN 0.106 nan 8.150 nan 0.000 0.508 227 P HA -0.161 nan 4.420 nan 0.000 0.218 227 P C 0.991 178.321 177.300 0.050 0.000 1.148 227 P CA 1.247 64.357 63.100 0.017 0.000 0.822 227 P CB -0.044 31.655 31.700 -0.002 0.000 0.784 228 I N -5.663 114.959 120.570 0.087 0.000 3.861 228 I HA 0.453 4.622 4.170 -0.003 0.000 0.329 228 I C 0.729 176.931 176.117 0.141 0.000 1.321 228 I CA -0.289 61.072 61.300 0.102 0.000 1.126 228 I CB -0.750 37.315 38.000 0.109 0.000 1.018 228 I HN -0.068 nan 8.210 nan 0.000 0.407 229 G N 1.259 110.161 108.800 0.170 0.000 2.829 229 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.628 229 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.628 229 G C -1.252 173.872 174.900 0.373 0.000 1.412 229 G CA -0.119 45.108 45.100 0.213 0.000 0.864 229 G HN 0.541 nan 8.290 nan 0.000 0.544 230 W N 1.302 122.677 121.300 0.125 0.000 3.544 230 W HA 0.499 5.156 4.660 -0.003 0.000 0.326 230 W C -1.322 175.249 176.519 0.087 0.000 1.137 230 W CA -0.793 56.641 57.345 0.147 0.000 1.252 230 W CB 1.837 31.486 29.460 0.315 0.000 1.302 230 W HN 0.780 nan 8.180 nan 0.000 0.467 231 N N 5.123 123.452 118.700 -0.618 0.000 2.564 231 N HA 0.247 4.985 4.740 -0.003 0.000 0.248 231 N C 0.766 175.866 175.510 -0.684 0.000 0.986 231 N CA -0.147 52.629 53.050 -0.456 0.000 0.921 231 N CB 0.984 39.286 38.487 -0.308 0.000 1.136 231 N HN 0.497 nan 8.380 nan 0.000 0.509 232 M N 1.693 121.083 119.600 -0.350 0.000 2.435 232 M HA -0.120 4.358 4.480 -0.003 0.000 0.262 232 M C 1.077 177.277 176.300 -0.166 0.000 1.065 232 M CA 1.354 56.562 55.300 -0.153 0.000 1.076 232 M CB 0.061 32.684 32.600 0.038 0.000 1.403 232 M HN 0.437 nan 8.290 nan 0.000 0.454 233 K N -0.533 119.756 120.400 -0.185 0.000 2.426 233 K HA -0.002 4.317 4.320 -0.003 0.000 0.193 233 K C -0.035 176.444 176.600 -0.202 0.000 1.028 233 K CA 0.342 56.541 56.287 -0.148 0.000 1.047 233 K CB 0.066 32.501 32.500 -0.108 0.000 0.821 233 K HN 0.118 nan 8.250 nan 0.000 0.513 234 D N -0.038 120.189 120.400 -0.289 0.000 2.440 234 D HA 0.254 4.893 4.640 -0.003 0.000 0.239 234 D C 0.103 176.189 176.300 -0.358 0.000 1.084 234 D CA -0.378 53.436 54.000 -0.311 0.000 0.843 234 D CB 1.559 42.184 40.800 -0.292 0.000 1.097 234 D HN 0.038 nan 8.370 nan 0.000 0.531 235 A N 2.777 125.362 122.820 -0.392 0.000 2.132 235 A HA -0.021 4.298 4.320 -0.003 0.000 0.213 235 A C 1.981 179.455 177.584 -0.185 0.000 1.154 235 A CA 1.137 52.988 52.037 -0.310 0.000 0.753 235 A CB -0.401 18.332 19.000 -0.445 0.000 0.826 235 A HN 0.587 nan 8.150 nan 0.000 0.469 236 T N 0.412 114.849 114.554 -0.195 0.000 2.759 236 T HA -0.070 4.278 4.350 -0.003 0.000 0.269 236 T C -0.303 174.378 174.700 -0.032 0.000 1.042 236 T CA 1.829 63.891 62.100 -0.065 0.000 1.140 236 T CB -0.891 67.960 68.868 -0.027 0.000 0.864 236 T HN 0.351 nan 8.240 nan 0.000 0.455 237 P HA 0.013 nan 4.420 nan 0.000 0.220 237 P C 1.813 179.152 177.300 0.065 0.000 1.148 237 P CA 0.780 63.878 63.100 -0.004 0.000 0.803 237 P CB -0.305 31.373 31.700 -0.037 0.000 0.782 238 V N -0.631 119.327 119.914 0.073 0.000 2.346 238 V HA -0.110 4.008 4.120 -0.003 0.000 0.244 238 V C 2.147 178.300 176.094 0.098 0.000 1.037 238 V CA 2.032 64.408 62.300 0.127 0.000 1.029 238 V CB -1.542 30.394 31.823 0.189 0.000 0.663 238 V HN 0.074 nan 8.190 nan 0.000 0.454 239 A N 0.356 123.228 122.820 0.087 0.000 1.927 239 A HA -0.284 4.035 4.320 -0.003 0.000 0.220 239 A C 2.283 179.911 177.584 0.073 0.000 1.185 239 A CA 2.500 54.592 52.037 0.092 0.000 0.639 239 A CB -0.723 18.346 19.000 0.116 0.000 0.820 239 A HN 0.679 nan 8.150 nan 0.000 0.451 240 K N -1.239 119.199 120.400 0.063 0.000 2.057 240 K HA -0.097 4.221 4.320 -0.003 0.000 0.207 240 K C 2.108 178.746 176.600 0.064 0.000 1.049 240 K CA 1.701 58.021 56.287 0.055 0.000 0.931 240 K CB -0.418 32.107 32.500 0.042 0.000 0.714 240 K HN 0.502 nan 8.250 nan 0.000 0.440 241 T N 1.159 115.758 114.554 0.075 0.000 2.788 241 T HA -0.091 4.257 4.350 -0.003 0.000 0.268 241 T C 2.014 176.758 174.700 0.073 0.000 1.044 241 T CA 1.092 63.239 62.100 0.079 0.000 1.139 241 T CB -0.115 68.808 68.868 0.092 0.000 0.867 241 T HN -0.049 nan 8.240 nan 0.000 0.454 242 V N 0.763 120.721 119.914 0.073 0.000 2.427 242 V HA -0.176 3.942 4.120 -0.003 0.000 0.248 242 V C 2.774 178.911 176.094 0.070 0.000 1.051 242 V CA 1.207 63.549 62.300 0.071 0.000 1.048 242 V CB -0.812 31.056 31.823 0.076 0.000 0.666 242 V HN 0.585 nan 8.190 nan 0.000 0.456 243 C N 0.297 119.638 119.300 0.069 0.000 2.435 243 C HA -0.013 4.445 4.460 -0.003 0.000 0.279 243 C C 3.093 178.136 174.990 0.088 0.000 1.321 243 C CA 0.606 59.666 59.018 0.069 0.000 1.752 243 C CB -1.295 26.480 27.740 0.059 0.000 1.959 243 C HN 0.628 nan 8.230 nan 0.000 0.500 244 A N 0.423 123.296 122.820 0.089 0.000 1.877 244 A HA -0.131 4.188 4.320 -0.003 0.000 0.216 244 A C 2.074 179.731 177.584 0.120 0.000 1.186 244 A CA 1.511 53.617 52.037 0.114 0.000 0.620 244 A CB -0.619 18.439 19.000 0.097 0.000 0.822 244 A HN 0.602 nan 8.150 nan 0.000 0.443 245 L N -0.670 120.607 121.223 0.091 0.000 2.291 245 L HA -0.068 4.270 4.340 -0.003 0.000 0.214 245 L C 2.322 179.235 176.870 0.071 0.000 1.120 245 L CA 0.462 55.348 54.840 0.077 0.000 0.799 245 L CB -0.290 41.806 42.059 0.061 0.000 0.925 245 L HN 0.371 nan 8.230 nan 0.000 0.446 246 L N -0.913 120.354 121.223 0.073 0.000 2.156 246 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 246 L C 1.854 178.764 176.870 0.066 0.000 1.095 246 L CA 0.162 55.039 54.840 0.062 0.000 0.770 246 L CB -0.357 41.736 42.059 0.057 0.000 0.914 246 L HN 0.330 nan 8.230 nan 0.000 0.439 247 S N -0.812 114.949 115.700 0.103 0.000 2.617 247 S HA -0.027 4.441 4.470 -0.003 0.000 0.255 247 S C 0.672 175.307 174.600 0.057 0.000 1.318 247 S CA -0.411 57.870 58.200 0.136 0.000 0.978 247 S CB 0.612 63.988 63.200 0.294 0.000 0.961 247 S HN 0.133 nan 8.310 nan 0.000 0.582 248 D N -0.437 119.930 120.400 -0.054 0.000 2.328 248 D HA 0.111 4.749 4.640 -0.003 0.000 0.226 248 D C 0.295 176.316 176.300 -0.466 0.000 1.066 248 D CA 0.360 54.191 54.000 -0.282 0.000 0.861 248 D CB -0.208 40.347 40.800 -0.410 0.000 0.912 248 D HN 0.685 nan 8.370 nan 0.000 0.521 249 W N -0.145 121.167 121.300 0.019 0.000 3.278 249 W HA 0.170 4.829 4.660 -0.002 0.000 0.308 249 W C 0.460 176.992 176.519 0.021 0.000 1.253 249 W CA -0.291 57.066 57.345 0.020 0.000 1.759 249 W CB 0.615 30.087 29.460 0.020 0.000 1.093 249 W HN -0.169 nan 8.180 nan 0.000 0.648 250 L N 2.211 123.517 121.223 0.138 0.000 2.892 250 L HA 0.297 4.635 4.340 -0.003 0.000 0.251 250 L C -1.592 175.298 176.870 0.034 0.000 1.339 250 L CA -1.901 52.996 54.840 0.094 0.000 0.900 250 L CB 0.097 42.217 42.059 0.100 0.000 1.246 250 L HN -0.189 nan 8.230 nan 0.000 0.524 251 P HA 0.079 nan 4.420 nan 0.000 0.245 251 P C 0.789 178.083 177.300 -0.010 0.000 1.206 251 P CA 0.428 63.510 63.100 -0.031 0.000 0.781 251 P CB 0.688 32.340 31.700 -0.080 0.000 0.994 252 A N -0.621 122.203 122.820 0.007 0.000 2.564 252 A HA 0.299 4.618 4.320 -0.003 0.000 0.279 252 A C 0.651 178.245 177.584 0.017 0.000 1.232 252 A CA 0.110 52.152 52.037 0.009 0.000 0.950 252 A CB -0.286 18.721 19.000 0.012 0.000 1.138 252 A HN 0.206 nan 8.150 nan 0.000 0.526 253 T N 0.434 115.001 114.554 0.021 0.000 2.815 253 T HA 0.613 4.962 4.350 -0.003 0.000 0.289 253 T C -0.363 174.350 174.700 0.021 0.000 1.000 253 T CA 0.327 62.441 62.100 0.023 0.000 0.958 253 T CB 0.878 69.766 68.868 0.032 0.000 0.944 253 T HN 0.362 nan 8.240 nan 0.000 0.442 254 T N 0.610 115.174 114.554 0.016 0.000 2.841 254 T HA 0.699 5.048 4.350 -0.003 0.000 0.296 254 T C 0.984 175.688 174.700 0.006 0.000 1.166 254 T CA -0.272 61.838 62.100 0.017 0.000 1.007 254 T CB 1.010 69.889 68.868 0.018 0.000 1.253 254 T HN 1.612 nan 8.240 nan 0.000 0.511 255 G N 0.459 109.264 108.800 0.009 0.000 2.203 255 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.263 255 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.263 255 G C -0.252 174.638 174.900 -0.016 0.000 1.012 255 G CA 0.624 45.720 45.100 -0.006 0.000 0.749 255 G HN 0.959 nan 8.290 nan 0.000 0.512 256 D N -0.924 119.466 120.400 -0.017 0.000 2.654 256 D HA 0.778 5.416 4.640 -0.003 0.000 0.255 256 D C 0.081 176.338 176.300 -0.071 0.000 1.101 256 D CA -0.543 53.442 54.000 -0.026 0.000 1.116 256 D CB 1.539 42.337 40.800 -0.004 0.000 1.348 256 D HN 0.135 nan 8.370 nan 0.000 0.609 257 I N 1.341 121.851 120.570 -0.100 0.000 2.534 257 I HA 0.306 4.475 4.170 -0.003 0.000 0.288 257 I C -0.941 175.007 176.117 -0.282 0.000 1.077 257 I CA -0.669 60.473 61.300 -0.264 0.000 1.051 257 I CB 2.051 39.809 38.000 -0.404 0.000 1.234 257 I HN 0.140 nan 8.210 nan 0.000 0.425 258 I N 6.315 126.709 120.570 -0.293 0.000 2.362 258 I HA 0.291 4.460 4.170 -0.003 0.000 0.289 258 I C -0.826 175.120 176.117 -0.286 0.000 0.994 258 I CA -0.354 60.855 61.300 -0.151 0.000 1.158 258 I CB 0.769 38.750 38.000 -0.031 0.000 1.315 258 I HN 0.265 nan 8.210 nan 0.000 0.451 259 Y N 4.997 125.263 120.300 -0.056 0.000 2.383 259 Y HA 0.578 5.127 4.550 -0.002 0.000 0.344 259 Y C 0.607 176.516 175.900 0.015 0.000 0.986 259 Y CA -0.723 57.302 58.100 -0.124 0.000 1.175 259 Y CB 1.213 39.416 38.460 -0.427 0.000 1.152 259 Y HN 0.629 nan 8.280 nan 0.000 0.511 260 A N 3.120 126.023 122.820 0.138 0.000 3.079 260 A HA 0.332 4.650 4.320 -0.003 0.000 0.315 260 A C -0.069 177.643 177.584 0.214 0.000 1.334 260 A CA -0.488 51.678 52.037 0.217 0.000 1.048 260 A CB -0.517 18.611 19.000 0.214 0.000 1.156 260 A HN 0.763 nan 8.150 nan 0.000 0.523 261 D N -0.042 120.452 120.400 0.156 0.000 2.594 261 D HA 0.209 4.847 4.640 -0.003 0.000 0.256 261 D C 0.887 177.227 176.300 0.067 0.000 1.393 261 D CA 0.418 54.337 54.000 -0.135 0.000 0.797 261 D CB -0.486 40.385 40.800 0.118 0.000 1.110 261 D HN 0.965 nan 8.370 nan 0.000 0.495 262 G N 0.371 109.380 108.800 0.349 0.000 2.166 262 G HA2 -0.121 3.838 3.960 -0.003 0.000 0.260 262 G HA3 -0.121 3.838 3.960 -0.003 0.000 0.260 262 G C 1.262 176.282 174.900 0.201 0.000 0.986 262 G CA 0.680 46.017 45.100 0.395 0.000 0.683 262 G HN 1.464 nan 8.290 nan 0.000 0.527 263 G N -1.439 107.461 108.800 0.166 0.000 2.159 263 G HA2 0.085 4.043 3.960 -0.003 0.000 0.256 263 G HA3 0.085 4.043 3.960 -0.003 0.000 0.256 263 G C 1.596 176.454 174.900 -0.070 0.000 0.977 263 G CA 1.281 46.417 45.100 0.061 0.000 0.652 263 G HN 2.058 nan 8.290 nan 0.000 0.531 264 A N 0.732 123.501 122.820 -0.086 0.000 1.933 264 A HA -0.041 4.277 4.320 -0.003 0.000 0.218 264 A C 2.005 179.367 177.584 -0.371 0.000 1.175 264 A CA 2.219 54.038 52.037 -0.364 0.000 0.628 264 A CB -0.762 17.698 19.000 -0.899 0.000 0.814 264 A HN 1.406 nan 8.150 nan 0.000 0.444 265 H N 0.295 119.148 119.070 -0.361 0.000 2.543 265 H HA -0.071 4.484 4.556 -0.002 0.000 0.286 265 H C 1.444 176.577 175.328 -0.324 0.000 1.037 265 H CA 1.799 57.624 56.048 -0.370 0.000 1.250 265 H CB -0.971 28.538 29.762 -0.422 0.000 1.373 265 H HN 0.500 nan 8.280 nan 0.000 0.580 266 T N -2.146 111.977 114.554 -0.718 0.000 3.107 266 T HA 0.102 4.451 4.350 -0.003 0.000 0.249 266 T C 0.460 174.961 174.700 -0.331 0.000 1.096 266 T CA -0.342 61.408 62.100 -0.584 0.000 1.012 266 T CB 0.282 68.846 68.868 -0.507 0.000 0.977 266 T HN 0.170 nan 8.240 nan 0.000 0.527 267 Q N 0.567 120.190 119.800 -0.296 0.000 2.340 267 Q HA 0.452 4.790 4.340 -0.003 0.000 0.268 267 Q C 0.253 176.125 176.000 -0.213 0.000 1.031 267 Q CA -0.670 55.001 55.803 -0.221 0.000 0.804 267 Q CB 2.406 31.026 28.738 -0.197 0.000 1.286 267 Q HN 0.132 nan 8.270 nan 0.000 0.448 268 L N 2.905 124.028 121.223 -0.167 0.000 2.023 268 L HA 0.014 4.352 4.340 -0.003 0.000 0.205 268 L C 0.229 177.013 176.870 -0.143 0.000 1.073 268 L CA 1.904 56.656 54.840 -0.148 0.000 0.745 268 L CB 0.071 42.061 42.059 -0.114 0.000 0.900 268 L HN 0.680 nan 8.230 nan 0.000 0.435 269 L N 0.000 121.149 121.223 -0.123 0.000 2.949 269 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 269 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 269 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502