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 3fne_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 IVGGXXXEEA 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 0.000 174.722 174.700 0.036 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 G N 0.371 109.196 108.800 0.040 0.000 3.355 3 G HA2 0.341 4.300 3.960 -0.002 0.000 0.686 3 G HA3 0.341 4.300 3.960 -0.002 0.000 0.686 3 G C 0.505 175.448 174.900 0.073 0.000 1.097 3 G CA 0.148 45.275 45.100 0.045 0.000 0.881 3 G HN 1.935 nan 8.290 nan 0.000 0.550 4 L N 1.633 122.904 121.223 0.080 0.000 2.127 4 L HA 0.107 4.445 4.340 -0.002 0.000 0.211 4 L C 1.982 178.932 176.870 0.133 0.000 1.089 4 L CA 1.851 56.771 54.840 0.133 0.000 0.757 4 L CB -0.067 42.059 42.059 0.112 0.000 0.899 4 L HN 0.576 nan 8.230 nan 0.000 0.434 5 L N -0.785 120.488 121.223 0.083 0.000 3.110 5 L HA 0.284 4.623 4.340 -0.002 0.000 0.266 5 L C -0.194 176.700 176.870 0.041 0.000 1.257 5 L CA -0.239 54.638 54.840 0.061 0.000 1.038 5 L CB -0.574 41.514 42.059 0.049 0.000 1.395 5 L HN 0.084 nan 8.230 nan 0.000 0.566 6 D N 0.183 120.610 120.400 0.045 0.000 2.493 6 D HA 0.372 5.010 4.640 -0.002 0.000 0.240 6 D C 1.402 177.715 176.300 0.021 0.000 1.142 6 D CA 1.601 55.620 54.000 0.031 0.000 0.872 6 D CB 0.629 41.450 40.800 0.036 0.000 1.173 6 D HN 0.406 nan 8.370 nan 0.000 0.467 7 G N 2.660 111.468 108.800 0.013 0.000 2.179 7 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.257 7 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.257 7 G C 0.011 174.914 174.900 0.005 0.000 1.010 7 G CA 0.120 45.225 45.100 0.007 0.000 0.736 7 G HN 0.481 nan 8.290 nan 0.000 0.513 8 K N -0.028 120.377 120.400 0.007 0.000 2.138 8 K HA 0.495 4.814 4.320 -0.002 0.000 0.263 8 K C 0.293 176.893 176.600 0.000 0.000 0.965 8 K CA -0.776 55.514 56.287 0.004 0.000 0.868 8 K CB 1.519 34.025 32.500 0.010 0.000 1.083 8 K HN 0.212 nan 8.250 nan 0.000 0.443 9 R N 2.588 123.086 120.500 -0.003 0.000 2.215 9 R HA 0.419 4.758 4.340 -0.002 0.000 0.336 9 R C -0.382 175.914 176.300 -0.007 0.000 0.996 9 R CA -0.374 55.722 56.100 -0.007 0.000 0.847 9 R CB 0.456 30.750 30.300 -0.009 0.000 1.127 9 R HN 0.459 nan 8.270 nan 0.000 0.465 10 I N 3.734 124.299 120.570 -0.007 0.000 2.466 10 I HA 0.193 4.361 4.170 -0.002 0.000 0.289 10 I C -0.621 175.491 176.117 -0.008 0.000 1.026 10 I CA -0.940 60.358 61.300 -0.004 0.000 1.078 10 I CB 1.911 39.913 38.000 0.004 0.000 1.249 10 I HN 0.274 nan 8.210 nan 0.000 0.429 11 L N 8.319 129.538 121.223 -0.006 0.000 2.331 11 L HA 0.509 4.848 4.340 -0.002 0.000 0.278 11 L C -0.724 176.149 176.870 0.005 0.000 1.106 11 L CA -0.099 54.737 54.840 -0.006 0.000 0.824 11 L CB 1.333 43.386 42.059 -0.009 0.000 1.142 11 L HN 0.314 nan 8.230 nan 0.000 0.443 12 V N 5.253 125.167 119.914 0.000 0.000 2.407 12 V HA 0.413 4.532 4.120 -0.002 0.000 0.291 12 V C 0.348 176.447 176.094 0.009 0.000 1.018 12 V CA -0.543 61.763 62.300 0.009 0.000 0.842 12 V CB 1.518 33.339 31.823 -0.003 0.000 0.996 12 V HN 0.953 nan 8.190 nan 0.000 0.426 13 S N 3.039 118.747 115.700 0.013 0.000 2.713 13 S HA 0.805 5.273 4.470 -0.002 0.000 0.283 13 S C 0.987 175.590 174.600 0.004 0.000 1.161 13 S CA 0.263 58.462 58.200 -0.002 0.000 0.999 13 S CB 1.632 64.811 63.200 -0.035 0.000 1.039 13 S HN 2.224 nan 8.310 nan 0.000 0.548 14 G N 0.086 108.893 108.800 0.010 0.000 2.157 14 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.239 14 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.239 14 G C -0.013 174.932 174.900 0.075 0.000 0.982 14 G CA -0.044 45.075 45.100 0.031 0.000 0.650 14 G HN 0.840 nan 8.290 nan 0.000 0.527 15 I N 0.670 121.289 120.570 0.082 0.000 2.581 15 I HA 0.203 4.372 4.170 -0.002 0.000 0.285 15 I C 1.505 177.683 176.117 0.101 0.000 1.129 15 I CA -0.006 61.364 61.300 0.116 0.000 1.397 15 I CB 0.744 38.819 38.000 0.125 0.000 1.399 15 I HN 0.159 nan 8.210 nan 0.000 0.537 16 I N 4.807 125.435 120.570 0.096 0.000 3.673 16 I HA 0.069 4.238 4.170 -0.002 0.000 0.281 16 I C 0.962 177.101 176.117 0.036 0.000 1.182 16 I CA 0.916 62.256 61.300 0.066 0.000 1.391 16 I CB 0.635 38.677 38.000 0.069 0.000 1.383 16 I HN 0.683 nan 8.210 nan 0.000 0.456 17 T N -2.307 112.258 114.554 0.019 0.000 2.888 17 T HA 0.319 4.667 4.350 -0.002 0.000 0.288 17 T C 0.292 174.884 174.700 -0.179 0.000 1.063 17 T CA 0.059 62.124 62.100 -0.059 0.000 1.010 17 T CB 1.260 70.092 68.868 -0.059 0.000 1.214 17 T HN 0.193 nan 8.240 nan 0.000 0.533 18 D N -0.064 120.080 120.400 -0.427 0.000 2.363 18 D HA -0.013 4.625 4.640 -0.002 0.000 0.226 18 D C 1.613 177.520 176.300 -0.655 0.000 1.020 18 D CA 0.701 54.020 54.000 -1.136 0.000 0.892 18 D CB -0.306 39.717 40.800 -1.296 0.000 0.900 18 D HN 0.516 nan 8.370 nan 0.000 0.531 19 S N -1.467 114.108 115.700 -0.208 0.000 2.524 19 S HA 0.143 4.612 4.470 -0.002 0.000 0.215 19 S C 0.702 175.387 174.600 0.142 0.000 0.986 19 S CA -0.630 57.594 58.200 0.041 0.000 0.911 19 S CB -0.293 62.906 63.200 -0.001 0.000 0.805 19 S HN 0.021 nan 8.310 nan 0.000 0.501 20 S N 1.989 117.755 115.700 0.111 0.000 2.558 20 S HA 0.188 4.657 4.470 -0.002 0.000 0.293 20 S C 1.341 176.113 174.600 0.287 0.000 1.292 20 S CA -0.188 58.114 58.200 0.170 0.000 1.063 20 S CB 0.102 63.399 63.200 0.162 0.000 0.831 20 S HN 0.449 nan 8.310 nan 0.000 0.499 21 I N 2.547 123.242 120.570 0.209 0.000 2.194 21 I HA -0.310 3.858 4.170 -0.002 0.000 0.246 21 I C 2.511 178.763 176.117 0.224 0.000 1.093 21 I CA 1.648 63.076 61.300 0.213 0.000 1.355 21 I CB -0.526 37.555 38.000 0.135 0.000 1.046 21 I HN 0.806 nan 8.210 nan 0.000 0.413 22 A N 0.320 123.243 122.820 0.172 0.000 1.978 22 A HA -0.269 4.049 4.320 -0.002 0.000 0.220 22 A C 2.215 179.871 177.584 0.120 0.000 1.170 22 A CA 1.471 53.584 52.037 0.127 0.000 0.636 22 A CB -0.966 18.091 19.000 0.094 0.000 0.810 22 A HN 0.484 nan 8.150 nan 0.000 0.448 23 F N 0.354 120.308 119.950 0.007 0.000 2.134 23 F HA -0.206 4.319 4.527 -0.003 0.000 0.299 23 F C 2.487 178.181 175.800 -0.178 0.000 1.097 23 F CA 2.171 60.106 58.000 -0.108 0.000 1.264 23 F CB -0.254 38.634 39.000 -0.186 0.000 1.001 23 F HN 0.396 nan 8.300 nan 0.000 0.479 24 H N -0.174 119.048 119.070 0.253 0.000 2.395 24 H HA -0.049 4.505 4.556 -0.002 0.000 0.299 24 H C 2.495 177.844 175.328 0.036 0.000 1.070 24 H CA 1.850 57.985 56.048 0.145 0.000 1.356 24 H CB -0.449 29.404 29.762 0.151 0.000 1.401 24 H HN 0.325 nan 8.280 nan 0.000 0.524 25 I N 1.051 121.705 120.570 0.140 0.000 2.163 25 I HA -0.280 3.888 4.170 -0.002 0.000 0.243 25 I C 2.868 178.983 176.117 -0.003 0.000 1.085 25 I CA 1.213 62.556 61.300 0.071 0.000 1.347 25 I CB -0.291 37.754 38.000 0.074 0.000 1.044 25 I HN 0.166 nan 8.210 nan 0.000 0.408 26 A N 0.528 123.304 122.820 -0.073 0.000 1.902 26 A HA -0.238 4.080 4.320 -0.002 0.000 0.217 26 A C 2.453 179.920 177.584 -0.195 0.000 1.181 26 A CA 1.786 53.734 52.037 -0.148 0.000 0.623 26 A CB -0.649 18.220 19.000 -0.218 0.000 0.818 26 A HN 0.376 nan 8.150 nan 0.000 0.443 27 R N -0.273 120.058 120.500 -0.281 0.000 2.070 27 R HA -0.110 4.229 4.340 -0.002 0.000 0.233 27 R C 1.948 178.202 176.300 -0.077 0.000 1.137 27 R CA 1.969 57.935 56.100 -0.223 0.000 0.945 27 R CB -0.526 29.632 30.300 -0.236 0.000 0.845 27 R HN 0.274 nan 8.270 nan 0.000 0.430 28 V N 1.366 121.270 119.914 -0.017 0.000 2.332 28 V HA -0.259 3.859 4.120 -0.002 0.000 0.248 28 V C 2.572 178.668 176.094 0.003 0.000 1.055 28 V CA 1.987 64.296 62.300 0.016 0.000 1.038 28 V CB -0.860 30.992 31.823 0.048 0.000 0.651 28 V HN 0.589 nan 8.190 nan 0.000 0.450 29 A N -0.860 121.956 122.820 -0.007 0.000 1.902 29 A HA -0.296 4.023 4.320 -0.002 0.000 0.217 29 A C 2.188 179.764 177.584 -0.014 0.000 1.181 29 A CA 2.026 54.061 52.037 -0.003 0.000 0.623 29 A CB -0.492 18.504 19.000 -0.007 0.000 0.818 29 A HN 0.635 nan 8.150 nan 0.000 0.443 30 Q N -0.575 119.202 119.800 -0.039 0.000 2.119 30 Q HA -0.189 4.150 4.340 -0.002 0.000 0.201 30 Q C 1.856 177.843 176.000 -0.022 0.000 0.972 30 Q CA 1.535 57.315 55.803 -0.039 0.000 0.847 30 Q CB -0.215 28.483 28.738 -0.066 0.000 0.903 30 Q HN 0.784 nan 8.270 nan 0.000 0.433 31 E N 0.363 120.552 120.200 -0.019 0.000 2.265 31 E HA -0.159 4.189 4.350 -0.002 0.000 0.196 31 E C 1.439 178.042 176.600 0.005 0.000 0.996 31 E CA 0.578 56.975 56.400 -0.005 0.000 0.832 31 E CB 0.145 29.846 29.700 0.001 0.000 0.756 31 E HN 0.236 nan 8.360 nan 0.000 0.491 32 Q N -0.735 119.070 119.800 0.009 0.000 2.280 32 Q HA 0.125 4.464 4.340 -0.002 0.000 0.201 32 Q C 0.952 176.966 176.000 0.022 0.000 0.890 32 Q CA 0.571 56.387 55.803 0.021 0.000 0.947 32 Q CB 1.438 30.195 28.738 0.032 0.000 1.081 32 Q HN 0.407 nan 8.270 nan 0.000 0.502 33 G N 0.210 109.017 108.800 0.011 0.000 2.159 33 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.227 33 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.227 33 G C 0.344 175.248 174.900 0.006 0.000 0.986 33 G CA -0.012 45.094 45.100 0.010 0.000 0.651 33 G HN 0.541 nan 8.290 nan 0.000 0.523 34 A N -0.123 122.699 122.820 0.003 0.000 2.407 34 A HA 0.654 4.972 4.320 -0.002 0.000 0.248 34 A C 0.503 178.081 177.584 -0.010 0.000 1.082 34 A CA 0.878 52.915 52.037 -0.000 0.000 0.785 34 A CB 0.567 19.567 19.000 -0.000 0.000 1.020 34 A HN 0.945 nan 8.150 nan 0.000 0.489 35 Q N 2.047 121.841 119.800 -0.010 0.000 2.348 35 Q HA 0.609 4.948 4.340 -0.002 0.000 0.265 35 Q C -1.713 174.276 176.000 -0.018 0.000 0.998 35 Q CA -0.371 55.423 55.803 -0.015 0.000 0.831 35 Q CB 0.706 29.437 28.738 -0.011 0.000 1.251 35 Q HN 0.715 nan 8.270 nan 0.000 0.456 36 L N 3.123 124.330 121.223 -0.025 0.000 2.330 36 L HA 0.701 5.040 4.340 -0.002 0.000 0.271 36 L C -0.623 176.231 176.870 -0.027 0.000 1.013 36 L CA -1.270 53.554 54.840 -0.028 0.000 0.816 36 L CB 2.041 44.075 42.059 -0.042 0.000 1.287 36 L HN 0.389 nan 8.230 nan 0.000 0.435 37 V N 3.055 122.955 119.914 -0.024 0.000 2.555 37 V HA 0.512 4.631 4.120 -0.002 0.000 0.302 37 V C -0.145 175.936 176.094 -0.022 0.000 1.038 37 V CA -0.500 61.786 62.300 -0.023 0.000 0.887 37 V CB 2.061 33.872 31.823 -0.020 0.000 0.991 37 V HN 0.488 nan 8.190 nan 0.000 0.434 38 L N 3.747 124.956 121.223 -0.022 0.000 2.342 38 L HA 0.824 5.162 4.340 -0.002 0.000 0.271 38 L C 0.173 177.037 176.870 -0.010 0.000 1.008 38 L CA -0.468 54.362 54.840 -0.018 0.000 0.818 38 L CB 2.360 44.405 42.059 -0.023 0.000 1.296 38 L HN 0.792 nan 8.230 nan 0.000 0.427 39 T N -1.300 113.253 114.554 -0.001 0.000 2.887 39 T HA 0.828 5.177 4.350 -0.002 0.000 0.288 39 T C -0.236 174.481 174.700 0.029 0.000 1.021 39 T CA -0.704 61.401 62.100 0.007 0.000 1.000 39 T CB 2.032 70.903 68.868 0.006 0.000 1.034 39 T HN 0.769 nan 8.240 nan 0.000 0.467 40 G N 0.942 109.768 108.800 0.043 0.000 2.571 40 G HA2 0.544 4.503 3.960 -0.002 0.000 0.304 40 G HA3 0.544 4.503 3.960 -0.002 0.000 0.304 40 G C -0.420 174.568 174.900 0.147 0.000 1.314 40 G CA -0.870 44.276 45.100 0.077 0.000 0.975 40 G HN 0.607 nan 8.290 nan 0.000 0.485 41 F N 1.384 121.327 119.950 -0.012 0.000 2.092 41 F HA 0.170 4.696 4.527 -0.003 0.000 0.286 41 F C 1.599 177.394 175.800 -0.008 0.000 1.116 41 F CA 2.081 60.075 58.000 -0.011 0.000 1.185 41 F CB 0.220 39.200 39.000 -0.033 0.000 1.034 41 F HN 0.513 nan 8.300 nan 0.000 0.479 42 D N -1.001 119.116 120.400 -0.472 0.000 2.559 42 D HA 0.081 4.720 4.640 -0.002 0.000 0.296 42 D C 0.471 176.570 176.300 -0.335 0.000 1.118 42 D CA 0.105 53.669 54.000 -0.726 0.000 0.967 42 D CB -0.007 39.844 40.800 -1.582 0.000 1.607 42 D HN 0.117 nan 8.370 nan 0.000 0.493 43 R N 1.356 121.711 120.500 -0.242 0.000 4.138 43 R HA 0.259 4.598 4.340 -0.002 0.000 0.206 43 R C 0.889 177.140 176.300 -0.082 0.000 1.667 43 R CA -0.224 55.795 56.100 -0.136 0.000 1.481 43 R CB 0.294 30.532 30.300 -0.103 0.000 1.388 43 R HN 0.223 nan 8.270 nan 0.000 0.776 44 L N 0.571 121.748 121.223 -0.076 0.000 2.093 44 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 44 L C 2.282 179.133 176.870 -0.031 0.000 1.085 44 L CA 1.738 56.552 54.840 -0.043 0.000 0.755 44 L CB -0.540 41.495 42.059 -0.040 0.000 0.904 44 L HN 0.474 nan 8.230 nan 0.000 0.435 45 R N 0.211 120.689 120.500 -0.035 0.000 2.081 45 R HA -0.200 4.139 4.340 -0.002 0.000 0.235 45 R C 2.247 178.535 176.300 -0.020 0.000 1.131 45 R CA 1.692 57.776 56.100 -0.026 0.000 0.960 45 R CB -0.104 30.179 30.300 -0.029 0.000 0.856 45 R HN 0.369 nan 8.270 nan 0.000 0.436 46 L N -1.706 119.502 121.223 -0.025 0.000 2.240 46 L HA 0.115 4.454 4.340 -0.002 0.000 0.211 46 L C 1.795 178.663 176.870 -0.004 0.000 1.106 46 L CA 1.316 56.146 54.840 -0.017 0.000 0.793 46 L CB -0.422 41.623 42.059 -0.023 0.000 0.927 46 L HN 0.052 nan 8.230 nan 0.000 0.446 47 I N -0.034 120.534 120.570 -0.003 0.000 2.286 47 I HA -0.255 3.913 4.170 -0.002 0.000 0.248 47 I C 2.737 178.869 176.117 0.026 0.000 1.115 47 I CA 1.375 62.687 61.300 0.019 0.000 1.392 47 I CB -0.335 37.676 38.000 0.019 0.000 1.065 47 I HN 0.397 nan 8.210 nan 0.000 0.418 48 Q N 1.392 121.198 119.800 0.010 0.000 2.061 48 Q HA -0.254 4.085 4.340 -0.002 0.000 0.204 48 Q C 2.223 178.233 176.000 0.017 0.000 0.984 48 Q CA 1.830 57.638 55.803 0.009 0.000 0.846 48 Q CB -0.311 28.425 28.738 -0.002 0.000 0.902 48 Q HN 0.322 nan 8.270 nan 0.000 0.421 49 R N -0.502 120.006 120.500 0.013 0.000 2.091 49 R HA -0.119 4.219 4.340 -0.002 0.000 0.238 49 R C 1.931 178.253 176.300 0.036 0.000 1.136 49 R CA 1.608 57.717 56.100 0.016 0.000 0.959 49 R CB -0.280 30.022 30.300 0.004 0.000 0.856 49 R HN 0.326 nan 8.270 nan 0.000 0.437 50 I N 0.930 121.530 120.570 0.050 0.000 2.202 50 I HA -0.216 3.953 4.170 -0.002 0.000 0.242 50 I C 2.439 178.674 176.117 0.196 0.000 1.091 50 I CA 2.062 63.422 61.300 0.100 0.000 1.368 50 I CB -1.710 36.344 38.000 0.091 0.000 1.058 50 I HN 0.403 nan 8.210 nan 0.000 0.410 51 T N -1.953 112.677 114.554 0.127 0.000 3.007 51 T HA -0.120 4.229 4.350 -0.002 0.000 0.270 51 T C 1.386 176.109 174.700 0.038 0.000 1.107 51 T CA 0.933 63.077 62.100 0.073 0.000 1.118 51 T CB -0.375 68.503 68.868 0.017 0.000 0.889 51 T HN 0.157 nan 8.240 nan 0.000 0.506 52 D N 1.413 121.842 120.400 0.048 0.000 2.265 52 D HA -0.048 4.591 4.640 -0.002 0.000 0.208 52 D C 2.100 178.430 176.300 0.051 0.000 0.977 52 D CA 0.623 54.642 54.000 0.033 0.000 0.871 52 D CB -0.115 40.701 40.800 0.026 0.000 0.925 52 D HN 0.374 nan 8.370 nan 0.000 0.485 53 R N -0.028 120.539 120.500 0.112 0.000 2.299 53 R HA 0.061 4.400 4.340 -0.002 0.000 0.197 53 R C 0.486 176.873 176.300 0.145 0.000 0.971 53 R CA -0.256 55.937 56.100 0.156 0.000 1.030 53 R CB -0.300 30.134 30.300 0.224 0.000 0.932 53 R HN 0.148 nan 8.270 nan 0.000 0.477 54 L N 1.974 123.201 121.223 0.006 0.000 2.467 54 L HA 0.096 4.435 4.340 -0.002 0.000 0.270 54 L C -1.097 175.728 176.870 -0.076 0.000 1.205 54 L CA -1.612 53.129 54.840 -0.164 0.000 0.828 54 L CB 0.202 42.115 42.059 -0.242 0.000 1.101 54 L HN -0.093 nan 8.230 nan 0.000 0.479 55 P HA -0.045 nan 4.420 nan 0.000 0.218 55 P C -0.528 176.749 177.300 -0.037 0.000 1.148 55 P CA 1.199 64.273 63.100 -0.043 0.000 0.822 55 P CB 0.283 31.956 31.700 -0.045 0.000 0.784 56 A N -1.583 121.206 122.820 -0.052 0.000 2.469 56 A HA 0.576 4.894 4.320 -0.002 0.000 0.299 56 A C -0.650 176.908 177.584 -0.043 0.000 1.098 56 A CA -0.703 51.310 52.037 -0.039 0.000 0.737 56 A CB 1.085 20.064 19.000 -0.035 0.000 1.312 56 A HN -0.213 nan 8.150 nan 0.000 0.414 57 K N 0.091 120.472 120.400 -0.030 0.000 2.326 57 K HA 0.587 4.905 4.320 -0.002 0.000 0.275 57 K C -0.194 176.387 176.600 -0.032 0.000 1.018 57 K CA 0.725 56.995 56.287 -0.028 0.000 0.962 57 K CB 1.211 33.700 32.500 -0.019 0.000 0.953 57 K HN 0.964 nan 8.250 nan 0.000 0.475 58 A N 3.558 126.358 122.820 -0.033 0.000 2.520 58 A HA 0.514 4.832 4.320 -0.002 0.000 0.298 58 A C -2.644 174.924 177.584 -0.027 0.000 1.051 58 A CA -1.550 50.468 52.037 -0.033 0.000 0.690 58 A CB 0.801 19.775 19.000 -0.044 0.000 1.281 58 A HN 0.555 nan 8.150 nan 0.000 0.402 59 P HA 0.341 nan 4.420 nan 0.000 0.268 59 P C -0.930 176.357 177.300 -0.022 0.000 1.205 59 P CA -0.043 63.044 63.100 -0.021 0.000 0.771 59 P CB 0.738 32.426 31.700 -0.021 0.000 0.858 60 L N 3.828 125.038 121.223 -0.021 0.000 2.313 60 L HA 0.460 4.798 4.340 -0.002 0.000 0.283 60 L C -1.032 175.823 176.870 -0.026 0.000 1.013 60 L CA -0.488 54.340 54.840 -0.020 0.000 0.816 60 L CB 0.934 42.984 42.059 -0.014 0.000 1.236 60 L HN 0.236 nan 8.230 nan 0.000 0.419 61 L N 3.887 125.093 121.223 -0.028 0.000 2.362 61 L HA 0.536 4.874 4.340 -0.002 0.000 0.271 61 L C -0.175 176.664 176.870 -0.051 0.000 1.002 61 L CA -0.728 54.085 54.840 -0.045 0.000 0.818 61 L CB 1.965 43.997 42.059 -0.044 0.000 1.298 61 L HN 0.609 nan 8.230 nan 0.000 0.420 62 E N 2.744 122.888 120.200 -0.094 0.000 2.290 62 E HA 0.335 4.684 4.350 -0.002 0.000 0.277 62 E C -1.455 175.054 176.600 -0.152 0.000 1.035 62 E CA -0.529 55.805 56.400 -0.110 0.000 0.873 62 E CB 1.074 30.672 29.700 -0.170 0.000 1.029 62 E HN 0.304 nan 8.360 nan 0.000 0.419 63 L N 5.431 126.663 121.223 0.014 0.000 2.446 63 L HA 0.334 4.673 4.340 -0.002 0.000 0.268 63 L C -1.675 175.339 176.870 0.241 0.000 0.975 63 L CA -0.575 54.329 54.840 0.107 0.000 0.848 63 L CB 1.773 43.862 42.059 0.051 0.000 1.225 63 L HN 0.474 nan 8.230 nan 0.000 0.410 64 D N 3.553 124.220 120.400 0.446 0.000 2.349 64 D HA 0.213 4.852 4.640 -0.002 0.000 0.232 64 D C 0.665 176.952 176.300 -0.023 0.000 1.071 64 D CA -0.305 53.795 54.000 0.168 0.000 0.832 64 D CB 1.841 42.801 40.800 0.268 0.000 1.086 64 D HN 0.311 nan 8.370 nan 0.000 0.504 65 V N 3.765 123.577 119.914 -0.170 0.000 3.078 65 V HA -0.135 3.984 4.120 -0.002 0.000 0.265 65 V C 1.744 177.752 176.094 -0.143 0.000 1.122 65 V CA 1.561 63.800 62.300 -0.103 0.000 1.141 65 V CB -0.406 31.362 31.823 -0.091 0.000 0.735 65 V HN 0.653 nan 8.190 nan 0.000 0.498 66 Q N -0.632 119.000 119.800 -0.281 0.000 2.319 66 Q HA 0.101 4.439 4.340 -0.002 0.000 0.202 66 Q C 0.737 176.658 176.000 -0.132 0.000 0.896 66 Q CA -0.059 55.542 55.803 -0.336 0.000 0.942 66 Q CB 0.164 28.630 28.738 -0.453 0.000 1.083 66 Q HN 0.639 nan 8.270 nan 0.000 0.510 67 N N 1.682 120.296 118.700 -0.144 0.000 2.462 67 N HA -0.036 4.703 4.740 -0.002 0.000 0.242 67 N C 0.976 176.442 175.510 -0.073 0.000 1.010 67 N CA -0.084 52.844 53.050 -0.202 0.000 0.939 67 N CB 0.690 38.819 38.487 -0.596 0.000 1.127 67 N HN 0.100 nan 8.380 nan 0.000 0.509 68 E N 2.835 123.023 120.200 -0.019 0.000 2.114 68 E HA -0.320 4.028 4.350 -0.002 0.000 0.199 68 E C 0.825 177.452 176.600 0.046 0.000 1.008 68 E CA 1.504 57.924 56.400 0.033 0.000 0.810 68 E CB 0.170 29.888 29.700 0.030 0.000 0.739 68 E HN 0.740 nan 8.360 nan 0.000 0.456 69 E N -0.991 119.233 120.200 0.040 0.000 2.318 69 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 69 E C 1.887 178.594 176.600 0.179 0.000 0.998 69 E CA 0.018 56.471 56.400 0.089 0.000 0.859 69 E CB 0.004 29.751 29.700 0.079 0.000 0.812 69 E HN 0.532 nan 8.360 nan 0.000 0.492 70 H N 0.093 119.176 119.070 0.022 0.000 2.352 70 H HA -0.128 4.426 4.556 -0.003 0.000 0.299 70 H C 2.252 177.590 175.328 0.017 0.000 1.097 70 H CA 1.052 57.112 56.048 0.020 0.000 1.311 70 H CB 0.257 30.034 29.762 0.024 0.000 1.377 70 H HN 0.159 nan 8.280 nan 0.000 0.504 71 L N 0.137 121.452 121.223 0.153 0.000 2.044 71 L HA -0.082 4.256 4.340 -0.002 0.000 0.205 71 L C 2.949 179.855 176.870 0.060 0.000 1.075 71 L CA 0.710 55.603 54.840 0.088 0.000 0.747 71 L CB -0.357 41.752 42.059 0.083 0.000 0.903 71 L HN 0.250 nan 8.230 nan 0.000 0.435 72 A N -0.005 122.852 122.820 0.063 0.000 1.978 72 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 72 A C 2.399 180.005 177.584 0.036 0.000 1.170 72 A CA 2.145 54.209 52.037 0.045 0.000 0.636 72 A CB -0.576 18.451 19.000 0.045 0.000 0.810 72 A HN 0.526 nan 8.150 nan 0.000 0.448 73 S N -1.258 114.468 115.700 0.043 0.000 2.535 73 S HA 0.219 4.687 4.470 -0.002 0.000 0.214 73 S C 1.664 176.271 174.600 0.011 0.000 0.980 73 S CA 0.333 58.548 58.200 0.026 0.000 0.907 73 S CB -0.313 62.904 63.200 0.028 0.000 0.790 73 S HN 0.427 nan 8.310 nan 0.000 0.510 74 L N 1.372 122.604 121.223 0.015 0.000 1.990 74 L HA -0.163 4.176 4.340 -0.002 0.000 0.213 74 L C 2.933 179.797 176.870 -0.010 0.000 1.072 74 L CA 1.977 56.817 54.840 0.000 0.000 0.755 74 L CB -0.943 41.120 42.059 0.007 0.000 0.889 74 L HN 0.517 nan 8.230 nan 0.000 0.432 75 A N -0.387 122.427 122.820 -0.010 0.000 1.908 75 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 75 A C 2.272 179.850 177.584 -0.011 0.000 1.181 75 A CA 1.713 53.740 52.037 -0.016 0.000 0.627 75 A CB -1.251 17.739 19.000 -0.017 0.000 0.818 75 A HN 0.555 nan 8.150 nan 0.000 0.445 76 G N -0.503 108.293 108.800 -0.006 0.000 2.421 76 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 76 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 76 G C 1.757 176.652 174.900 -0.009 0.000 1.171 76 G CA 0.847 45.944 45.100 -0.005 0.000 0.775 76 G HN 0.582 nan 8.290 nan 0.000 0.543 77 R N -0.181 120.311 120.500 -0.013 0.000 2.115 77 R HA 0.036 4.375 4.340 -0.002 0.000 0.230 77 R C 2.587 178.875 176.300 -0.020 0.000 1.111 77 R CA 0.874 56.962 56.100 -0.019 0.000 0.976 77 R CB -0.399 29.884 30.300 -0.029 0.000 0.870 77 R HN 0.314 nan 8.270 nan 0.000 0.445 78 V N 0.632 120.535 119.914 -0.019 0.000 2.307 78 V HA -0.209 3.909 4.120 -0.002 0.000 0.245 78 V C 2.146 178.230 176.094 -0.016 0.000 1.045 78 V CA 2.156 64.444 62.300 -0.019 0.000 1.024 78 V CB -0.579 31.232 31.823 -0.021 0.000 0.651 78 V HN 0.357 nan 8.190 nan 0.000 0.449 79 T N -0.184 114.362 114.554 -0.014 0.000 2.720 79 T HA -0.234 4.114 4.350 -0.002 0.000 0.268 79 T C 1.768 176.462 174.700 -0.010 0.000 1.037 79 T CA 1.805 63.898 62.100 -0.011 0.000 1.144 79 T CB -0.306 68.557 68.868 -0.008 0.000 0.864 79 T HN 0.600 nan 8.240 nan 0.000 0.444 80 E N 1.189 121.383 120.200 -0.010 0.000 2.049 80 E HA -0.176 4.173 4.350 -0.002 0.000 0.198 80 E C 2.627 179.220 176.600 -0.011 0.000 1.007 80 E CA 1.208 57.601 56.400 -0.010 0.000 0.809 80 E CB -0.312 29.381 29.700 -0.012 0.000 0.749 80 E HN 0.521 nan 8.360 nan 0.000 0.450 81 A N 1.810 124.622 122.820 -0.014 0.000 1.865 81 A HA -0.181 4.137 4.320 -0.002 0.000 0.217 81 A C 2.294 179.870 177.584 -0.013 0.000 1.191 81 A CA 1.727 53.755 52.037 -0.015 0.000 0.623 81 A CB -0.833 18.156 19.000 -0.018 0.000 0.826 81 A HN 0.423 nan 8.150 nan 0.000 0.444 82 I N -3.861 116.701 120.570 -0.013 0.000 3.419 82 I HA 0.432 4.600 4.170 -0.002 0.000 0.286 82 I C 0.924 177.036 176.117 -0.009 0.000 1.268 82 I CA 0.454 61.747 61.300 -0.011 0.000 1.414 82 I CB -0.779 37.214 38.000 -0.012 0.000 1.074 82 I HN 0.499 nan 8.210 nan 0.000 0.457 83 G N 1.799 110.594 108.800 -0.008 0.000 2.895 83 G HA2 0.105 4.063 3.960 -0.002 0.000 0.686 83 G HA3 0.105 4.063 3.960 -0.002 0.000 0.686 83 G C -0.128 174.769 174.900 -0.005 0.000 1.108 83 G CA -0.546 44.550 45.100 -0.006 0.000 0.761 83 G HN 0.817 nan 8.290 nan 0.000 0.611 84 A N 0.828 123.646 122.820 -0.004 0.000 2.555 84 A HA 0.652 4.971 4.320 -0.002 0.000 0.233 84 A C 2.202 179.785 177.584 -0.001 0.000 1.060 84 A CA 2.317 54.353 52.037 -0.002 0.000 0.759 84 A CB -0.003 18.996 19.000 -0.001 0.000 0.995 84 A HN 3.004 nan 8.150 nan 0.000 0.506 85 G N 1.547 110.347 108.800 0.000 0.000 2.189 85 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.267 85 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.267 85 G C 0.113 175.013 174.900 0.001 0.000 0.975 85 G CA 0.713 45.813 45.100 0.001 0.000 0.644 85 G HN 1.005 nan 8.290 nan 0.000 0.537 86 N N 0.488 119.187 118.700 -0.002 0.000 2.421 86 N HA 0.525 5.263 4.740 -0.002 0.000 0.285 86 N C -0.063 175.445 175.510 -0.004 0.000 1.027 86 N CA -0.495 52.554 53.050 -0.003 0.000 0.918 86 N CB 1.020 39.504 38.487 -0.005 0.000 1.152 86 N HN 0.192 nan 8.380 nan 0.000 0.485 87 K N 1.546 121.943 120.400 -0.004 0.000 2.238 87 K HA 0.480 4.798 4.320 -0.002 0.000 0.239 87 K C -0.523 176.070 176.600 -0.012 0.000 0.987 87 K CA -0.798 55.484 56.287 -0.008 0.000 0.857 87 K CB 1.680 34.178 32.500 -0.003 0.000 1.154 87 K HN 0.232 nan 8.250 nan 0.000 0.439 88 L N 1.342 122.553 121.223 -0.020 0.000 2.417 88 L HA 0.093 4.431 4.340 -0.002 0.000 0.268 88 L C 0.792 177.651 176.870 -0.019 0.000 1.158 88 L CA 0.048 54.875 54.840 -0.021 0.000 0.819 88 L CB 0.462 42.503 42.059 -0.030 0.000 1.112 88 L HN 0.658 nan 8.230 nan 0.000 0.458 89 D N 1.047 121.440 120.400 -0.013 0.000 2.423 89 D HA 0.163 4.802 4.640 -0.002 0.000 0.208 89 D C 0.567 176.863 176.300 -0.006 0.000 1.068 89 D CA 0.359 54.354 54.000 -0.009 0.000 0.860 89 D CB 1.333 42.131 40.800 -0.004 0.000 0.992 89 D HN 0.665 nan 8.370 nan 0.000 0.504 90 G N 0.405 109.201 108.800 -0.006 0.000 2.719 90 G HA2 0.499 4.457 3.960 -0.002 0.000 0.298 90 G HA3 0.499 4.457 3.960 -0.002 0.000 0.298 90 G C -1.361 173.539 174.900 -0.001 0.000 1.411 90 G CA -0.315 44.787 45.100 0.003 0.000 0.991 90 G HN -0.074 nan 8.290 nan 0.000 0.509 91 V N 1.370 121.288 119.914 0.006 0.000 2.577 91 V HA 0.535 4.653 4.120 -0.002 0.000 0.303 91 V C -0.508 175.621 176.094 0.059 0.000 1.042 91 V CA -0.727 61.580 62.300 0.011 0.000 0.872 91 V CB 1.897 33.704 31.823 -0.027 0.000 0.998 91 V HN 0.619 nan 8.190 nan 0.000 0.423 92 V N 4.317 124.275 119.914 0.074 0.000 2.350 92 V HA 0.358 4.477 4.120 -0.002 0.000 0.285 92 V C -0.136 176.053 176.094 0.158 0.000 1.014 92 V CA -0.603 61.769 62.300 0.120 0.000 0.831 92 V CB 1.293 33.168 31.823 0.087 0.000 1.000 92 V HN 0.885 nan 8.190 nan 0.000 0.433 93 H N 3.973 123.127 119.070 0.141 0.000 2.820 93 H HA 0.327 4.882 4.556 -0.003 0.000 0.278 93 H C -0.158 175.253 175.328 0.139 0.000 1.142 93 H CA 0.132 56.280 56.048 0.166 0.000 1.346 93 H CB 1.320 31.281 29.762 0.331 0.000 1.438 93 H HN 0.588 nan 8.280 nan 0.000 0.473 94 S N 7.001 122.697 115.700 -0.006 0.000 2.256 94 S HA 0.268 4.737 4.470 -0.002 0.000 0.210 94 S C -0.205 174.363 174.600 -0.054 0.000 1.329 94 S CA -0.714 57.508 58.200 0.036 0.000 1.267 94 S CB -0.925 62.317 63.200 0.070 0.000 1.086 94 S HN 0.693 nan 8.310 nan 0.000 0.468 95 I N -0.853 119.590 120.570 -0.211 0.000 2.785 95 I HA 1.028 5.197 4.170 -0.002 0.000 0.302 95 I C -0.322 175.812 176.117 0.029 0.000 1.069 95 I CA -0.583 60.622 61.300 -0.158 0.000 1.045 95 I CB 2.100 39.918 38.000 -0.302 0.000 1.236 95 I HN 0.292 nan 8.210 nan 0.000 0.429 96 G N 4.325 113.172 108.800 0.079 0.000 2.655 96 G HA2 0.590 4.548 3.960 -0.002 0.000 0.296 96 G HA3 0.590 4.548 3.960 -0.002 0.000 0.296 96 G C -2.266 172.763 174.900 0.216 0.000 1.485 96 G CA -0.532 44.656 45.100 0.147 0.000 0.869 96 G HN 0.822 nan 8.290 nan 0.000 0.540 97 F N 1.289 121.249 119.950 0.016 0.000 2.672 97 F HA 0.817 5.343 4.527 -0.002 0.000 0.311 97 F C -1.463 174.337 175.800 0.000 0.000 1.113 97 F CA -1.096 56.908 58.000 0.007 0.000 0.996 97 F CB 2.500 41.491 39.000 -0.015 0.000 1.286 97 F HN 0.646 nan 8.300 nan 0.000 0.441 98 M N 7.538 126.528 119.600 -1.016 0.000 2.238 98 M HA 0.559 5.037 4.480 -0.002 0.000 0.278 98 M C -2.840 172.799 176.300 -1.102 0.000 1.040 98 M CA -2.088 52.738 55.300 -0.790 0.000 0.969 98 M CB 1.980 34.366 32.600 -0.357 0.000 1.694 98 M HN 0.231 nan 8.290 nan 0.000 0.472 99 P HA -0.019 nan 4.420 nan 0.000 0.266 99 P C 0.043 177.212 177.300 -0.218 0.000 1.186 99 P CA 0.249 63.159 63.100 -0.316 0.000 0.767 99 P CB 0.447 32.093 31.700 -0.089 0.000 0.820 100 Q N 2.289 122.027 119.800 -0.102 0.000 2.217 100 Q HA -0.254 4.085 4.340 -0.002 0.000 0.209 100 Q C 1.410 177.394 176.000 -0.028 0.000 0.988 100 Q CA 2.578 58.351 55.803 -0.049 0.000 0.878 100 Q CB -0.554 28.184 28.738 0.000 0.000 0.909 100 Q HN 0.628 nan 8.270 nan 0.000 0.424 101 T N -3.199 111.334 114.554 -0.034 0.000 2.803 101 T HA -0.083 4.266 4.350 -0.002 0.000 0.269 101 T C 1.476 176.182 174.700 0.011 0.000 1.052 101 T CA 1.115 63.205 62.100 -0.017 0.000 1.136 101 T CB -0.385 68.455 68.868 -0.048 0.000 0.864 101 T HN 0.378 nan 8.240 nan 0.000 0.467 102 G N -0.307 108.485 108.800 -0.013 0.000 3.609 102 G HA2 0.486 4.444 3.960 -0.002 0.000 0.280 102 G HA3 0.486 4.444 3.960 -0.002 0.000 0.280 102 G C 0.648 175.640 174.900 0.154 0.000 1.155 102 G CA -0.273 44.905 45.100 0.131 0.000 0.876 102 G HN 0.398 nan 8.290 nan 0.000 0.535 103 M N -0.151 119.494 119.600 0.075 0.000 2.268 103 M HA 0.420 4.899 4.480 -0.002 0.000 0.355 103 M C 0.894 177.227 176.300 0.055 0.000 0.938 103 M CA 0.275 55.592 55.300 0.027 0.000 1.025 103 M CB 1.019 33.588 32.600 -0.051 0.000 1.773 103 M HN 0.200 nan 8.290 nan 0.000 0.613 104 G N -0.435 108.411 108.800 0.077 0.000 3.307 104 G HA2 0.129 4.087 3.960 -0.002 0.000 0.147 104 G HA3 0.129 4.087 3.960 -0.002 0.000 0.147 104 G C -0.049 174.892 174.900 0.070 0.000 1.183 104 G CA 0.004 45.147 45.100 0.071 0.000 1.485 104 G HN 0.075 nan 8.290 nan 0.000 0.726 105 I N 2.174 122.778 120.570 0.056 0.000 3.419 105 I HA 0.285 4.453 4.170 -0.002 0.000 0.286 105 I C 0.880 177.033 176.117 0.059 0.000 1.268 105 I CA -0.315 61.016 61.300 0.051 0.000 1.414 105 I CB -0.145 37.879 38.000 0.040 0.000 1.074 105 I HN 0.301 nan 8.210 nan 0.000 0.457 106 N N 2.622 121.362 118.700 0.067 0.000 2.411 106 N HA -0.018 4.720 4.740 -0.002 0.000 0.261 106 N C -2.292 173.282 175.510 0.107 0.000 1.248 106 N CA -0.915 52.182 53.050 0.078 0.000 0.885 106 N CB 0.631 39.163 38.487 0.074 0.000 1.062 106 N HN -0.029 nan 8.380 nan 0.000 0.471 107 P HA -0.041 nan 4.420 nan 0.000 0.265 107 P C 0.527 177.943 177.300 0.193 0.000 1.193 107 P CA -0.081 63.091 63.100 0.120 0.000 0.765 107 P CB 0.217 31.987 31.700 0.116 0.000 0.823 108 F N 3.345 123.292 119.950 -0.005 0.000 2.115 108 F HA -0.241 4.284 4.527 -0.002 0.000 0.300 108 F C 1.518 177.536 175.800 0.363 0.000 1.092 108 F CA 1.748 59.785 58.000 0.060 0.000 1.245 108 F CB -0.347 38.476 39.000 -0.294 0.000 0.995 108 F HN 0.204 nan 8.300 nan 0.000 0.481 109 F N 0.208 120.325 119.950 0.278 0.000 2.748 109 F HA -0.023 4.503 4.527 -0.002 0.000 0.299 109 F C 1.815 177.673 175.800 0.097 0.000 1.154 109 F CA 0.567 58.676 58.000 0.181 0.000 1.446 109 F CB -0.831 38.276 39.000 0.177 0.000 1.112 109 F HN 0.017 nan 8.300 nan 0.000 0.584 110 D N -0.392 120.158 120.400 0.250 0.000 2.379 110 D HA 0.168 4.807 4.640 -0.002 0.000 0.208 110 D C 0.984 177.310 176.300 0.043 0.000 1.065 110 D CA 0.193 54.272 54.000 0.131 0.000 0.848 110 D CB 0.046 40.914 40.800 0.113 0.000 0.949 110 D HN 0.019 nan 8.370 nan 0.000 0.509 111 A N 2.512 125.333 122.820 0.002 0.000 2.444 111 A HA 0.378 4.696 4.320 -0.002 0.000 0.273 111 A C -2.183 175.258 177.584 -0.238 0.000 1.136 111 A CA -0.858 51.075 52.037 -0.173 0.000 0.799 111 A CB -0.026 18.743 19.000 -0.384 0.000 1.081 111 A HN -0.092 nan 8.150 nan 0.000 0.509 112 P HA 0.034 nan 4.420 nan 0.000 0.272 112 P C 0.364 177.547 177.300 -0.196 0.000 1.223 112 P CA -0.114 62.908 63.100 -0.131 0.000 0.784 112 P CB 0.334 31.980 31.700 -0.090 0.000 0.923 113 Y N 2.485 122.643 120.300 -0.238 0.000 2.333 113 Y HA -0.160 4.388 4.550 -0.003 0.000 0.290 113 Y C 2.225 178.005 175.900 -0.201 0.000 1.144 113 Y CA 1.782 59.723 58.100 -0.264 0.000 1.228 113 Y CB -0.861 37.482 38.460 -0.195 0.000 0.985 113 Y HN 0.423 nan 8.280 nan 0.000 0.542 114 A N -0.116 122.551 122.820 -0.254 0.000 1.933 114 A HA -0.185 4.133 4.320 -0.002 0.000 0.218 114 A C 1.973 179.385 177.584 -0.285 0.000 1.175 114 A CA 1.997 53.875 52.037 -0.265 0.000 0.628 114 A CB -0.662 18.264 19.000 -0.124 0.000 0.814 114 A HN 0.468 nan 8.150 nan 0.000 0.444 115 D N -0.325 119.919 120.400 -0.261 0.000 2.097 115 D HA -0.083 4.556 4.640 -0.002 0.000 0.197 115 D C 2.116 178.229 176.300 -0.312 0.000 0.984 115 D CA 1.419 55.284 54.000 -0.225 0.000 0.826 115 D CB -0.507 40.173 40.800 -0.201 0.000 0.973 115 D HN 0.192 nan 8.370 nan 0.000 0.460 116 V N 0.700 120.322 119.914 -0.487 0.000 2.332 116 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 116 V C 2.570 178.399 176.094 -0.443 0.000 1.055 116 V CA 1.891 63.870 62.300 -0.536 0.000 1.038 116 V CB -0.531 30.816 31.823 -0.794 0.000 0.651 116 V HN 0.182 nan 8.190 nan 0.000 0.450 117 S N -0.777 114.503 115.700 -0.700 0.000 2.383 117 S HA -0.235 4.234 4.470 -0.002 0.000 0.227 117 S C 2.121 176.599 174.600 -0.205 0.000 1.026 117 S CA 1.932 59.787 58.200 -0.576 0.000 0.981 117 S CB -0.237 62.458 63.200 -0.843 0.000 0.818 117 S HN 0.625 nan 8.310 nan 0.000 0.472 118 K N 0.220 120.528 120.400 -0.152 0.000 2.032 118 K HA -0.073 4.245 4.320 -0.002 0.000 0.209 118 K C 2.132 178.777 176.600 0.075 0.000 1.048 118 K CA 1.553 57.842 56.287 0.003 0.000 0.927 118 K CB -0.875 31.640 32.500 0.024 0.000 0.712 118 K HN 0.421 nan 8.250 nan 0.000 0.441 119 G N 1.338 110.151 108.800 0.022 0.000 2.421 119 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.216 119 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.216 119 G C 1.519 176.467 174.900 0.080 0.000 1.171 119 G CA 1.012 46.136 45.100 0.040 0.000 0.775 119 G HN 0.295 nan 8.290 nan 0.000 0.543 120 I N 0.049 120.655 120.570 0.059 0.000 2.264 120 I HA -0.203 3.965 4.170 -0.002 0.000 0.248 120 I C 2.572 178.802 176.117 0.188 0.000 1.111 120 I CA 1.183 62.551 61.300 0.114 0.000 1.382 120 I CB -0.317 37.741 38.000 0.096 0.000 1.060 120 I HN 0.161 nan 8.210 nan 0.000 0.418 121 H N 1.455 120.549 119.070 0.039 0.000 2.293 121 H HA -0.097 4.457 4.556 -0.003 0.000 0.300 121 H C 2.175 177.582 175.328 0.131 0.000 1.082 121 H CA 1.860 57.945 56.048 0.061 0.000 1.308 121 H CB -0.183 29.556 29.762 -0.037 0.000 1.375 121 H HN 0.248 nan 8.280 nan 0.000 0.495 122 I N -0.413 120.262 120.570 0.174 0.000 2.286 122 I HA -0.184 3.984 4.170 -0.002 0.000 0.245 122 I C 2.289 178.525 176.117 0.199 0.000 1.104 122 I CA 1.339 62.692 61.300 0.088 0.000 1.397 122 I CB -0.098 37.925 38.000 0.038 0.000 1.072 122 I HN 0.118 nan 8.210 nan 0.000 0.417 123 S N -0.132 115.691 115.700 0.206 0.000 2.478 123 S HA 0.213 4.681 4.470 -0.002 0.000 0.222 123 S C 1.563 176.299 174.600 0.228 0.000 1.008 123 S CA 0.776 59.109 58.200 0.221 0.000 0.928 123 S CB 0.398 63.690 63.200 0.152 0.000 0.781 123 S HN 0.511 nan 8.310 nan 0.000 0.518 124 A N -0.113 122.840 122.820 0.222 0.000 1.949 124 A HA 0.350 4.668 4.320 -0.002 0.000 0.200 124 A C 1.548 179.259 177.584 0.210 0.000 1.832 124 A CA -0.040 52.103 52.037 0.176 0.000 1.004 124 A CB -1.054 18.042 19.000 0.160 0.000 1.102 124 A HN 0.334 nan 8.150 nan 0.000 0.595 125 Y N 2.519 122.900 120.300 0.136 0.000 2.193 125 Y HA -0.272 4.277 4.550 -0.003 0.000 0.285 125 Y C 2.742 178.731 175.900 0.149 0.000 1.166 125 Y CA 2.480 60.648 58.100 0.114 0.000 1.181 125 Y CB -0.047 38.448 38.460 0.058 0.000 0.976 125 Y HN 0.413 nan 8.280 nan 0.000 0.520 126 S N -1.127 114.759 115.700 0.310 0.000 2.442 126 S HA -0.284 4.184 4.470 -0.002 0.000 0.236 126 S C 1.884 176.568 174.600 0.141 0.000 1.007 126 S CA 1.110 59.464 58.200 0.258 0.000 0.965 126 S CB -1.214 62.205 63.200 0.366 0.000 0.773 126 S HN 0.660 nan 8.310 nan 0.000 0.504 127 Y N 2.571 122.775 120.300 -0.160 0.000 2.145 127 Y HA 0.036 4.584 4.550 -0.002 0.000 0.286 127 Y C 2.665 178.446 175.900 -0.198 0.000 1.145 127 Y CA 0.916 58.787 58.100 -0.382 0.000 1.148 127 Y CB -1.024 37.141 38.460 -0.491 0.000 0.981 127 Y HN 0.343 nan 8.280 nan 0.000 0.507 128 A N -0.344 122.369 122.820 -0.177 0.000 1.883 128 A HA -0.229 4.089 4.320 -0.002 0.000 0.217 128 A C 2.443 179.840 177.584 -0.312 0.000 1.186 128 A CA 2.529 54.399 52.037 -0.279 0.000 0.624 128 A CB -1.361 17.442 19.000 -0.328 0.000 0.822 128 A HN 0.582 nan 8.150 nan 0.000 0.444 129 S N -0.559 114.939 115.700 -0.336 0.000 2.402 129 S HA -0.108 4.361 4.470 -0.002 0.000 0.229 129 S C 1.993 176.532 174.600 -0.101 0.000 1.021 129 S CA 1.533 59.619 58.200 -0.190 0.000 0.974 129 S CB -0.551 62.605 63.200 -0.072 0.000 0.800 129 S HN 0.492 nan 8.310 nan 0.000 0.484 130 M N 1.483 121.031 119.600 -0.087 0.000 2.159 130 M HA -0.015 4.463 4.480 -0.002 0.000 0.263 130 M C 2.716 178.920 176.300 -0.159 0.000 1.063 130 M CA 1.516 56.772 55.300 -0.074 0.000 1.110 130 M CB -0.719 31.888 32.600 0.012 0.000 1.374 130 M HN 0.573 nan 8.290 nan 0.000 0.411 131 A N 0.338 123.001 122.820 -0.262 0.000 1.873 131 A HA -0.188 4.131 4.320 -0.002 0.000 0.215 131 A C 2.162 179.624 177.584 -0.203 0.000 1.186 131 A CA 1.760 53.632 52.037 -0.275 0.000 0.616 131 A CB -0.664 18.132 19.000 -0.341 0.000 0.823 131 A HN 0.421 nan 8.150 nan 0.000 0.442 132 K N -0.116 120.188 120.400 -0.160 0.000 2.074 132 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 132 K C 2.120 178.663 176.600 -0.095 0.000 1.048 132 K CA 1.480 57.703 56.287 -0.106 0.000 0.926 132 K CB -0.343 32.108 32.500 -0.081 0.000 0.713 132 K HN 0.369 nan 8.250 nan 0.000 0.444 133 A N 0.848 123.616 122.820 -0.087 0.000 1.898 133 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 133 A C 2.034 179.567 177.584 -0.085 0.000 1.181 133 A CA 1.232 53.233 52.037 -0.061 0.000 0.620 133 A CB -0.222 18.756 19.000 -0.037 0.000 0.819 133 A HN 0.343 nan 8.150 nan 0.000 0.442 134 L N -1.316 119.832 121.223 -0.124 0.000 2.575 134 L HA 0.189 4.527 4.340 -0.002 0.000 0.228 134 L C 2.159 178.903 176.870 -0.209 0.000 1.075 134 L CA -0.039 54.722 54.840 -0.132 0.000 0.867 134 L CB -0.163 41.831 42.059 -0.108 0.000 1.097 134 L HN 0.274 nan 8.230 nan 0.000 0.485 135 L N 0.842 121.872 121.223 -0.323 0.000 2.043 135 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 135 L C -0.343 176.120 176.870 -0.678 0.000 1.075 135 L CA 1.728 56.190 54.840 -0.629 0.000 0.752 135 L CB -1.467 40.049 42.059 -0.905 0.000 0.891 135 L HN 0.220 nan 8.230 nan 0.000 0.432 136 P HA -0.148 nan 4.420 nan 0.000 0.223 136 P C 0.915 178.192 177.300 -0.038 0.000 1.144 136 P CA 1.319 64.380 63.100 -0.065 0.000 0.783 136 P CB -0.114 31.582 31.700 -0.006 0.000 0.771 137 I N -6.791 113.726 120.570 -0.088 0.000 3.654 137 I HA 0.369 4.537 4.170 -0.002 0.000 0.337 137 I C -0.018 176.063 176.117 -0.060 0.000 1.568 137 I CA -0.257 61.013 61.300 -0.050 0.000 1.115 137 I CB -0.261 37.717 38.000 -0.038 0.000 1.300 137 I HN -0.275 nan 8.210 nan 0.000 0.471 138 M N 1.252 120.801 119.600 -0.084 0.000 2.456 138 M HA 0.449 4.927 4.480 -0.002 0.000 0.324 138 M C -0.533 175.766 176.300 -0.001 0.000 1.124 138 M CA -0.552 54.710 55.300 -0.063 0.000 0.959 138 M CB 1.730 34.260 32.600 -0.117 0.000 1.692 138 M HN 0.102 nan 8.290 nan 0.000 0.444 139 N N 2.492 121.195 118.700 0.006 0.000 2.525 139 N HA 0.334 5.072 4.740 -0.002 0.000 0.271 139 N C -2.485 173.046 175.510 0.035 0.000 1.194 139 N CA -1.182 51.882 53.050 0.024 0.000 0.964 139 N CB 0.188 38.681 38.487 0.009 0.000 1.126 139 N HN 0.261 nan 8.380 nan 0.000 0.452 140 P HA 0.021 nan 4.420 nan 0.000 0.264 140 P C 0.743 178.052 177.300 0.014 0.000 1.179 140 P CA 0.736 63.858 63.100 0.038 0.000 0.763 140 P CB 0.326 32.040 31.700 0.024 0.000 0.806 141 G N 1.275 110.081 108.800 0.011 0.000 2.162 141 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.260 141 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.260 141 G C 0.649 175.545 174.900 -0.007 0.000 0.976 141 G CA -0.086 45.009 45.100 -0.008 0.000 0.655 141 G HN 0.895 nan 8.290 nan 0.000 0.533 142 G N -0.892 107.910 108.800 0.004 0.000 2.621 142 G HA2 0.611 4.569 3.960 -0.002 0.000 0.271 142 G HA3 0.611 4.569 3.960 -0.002 0.000 0.271 142 G C -0.028 174.875 174.900 0.005 0.000 1.236 142 G CA 0.682 45.782 45.100 0.000 0.000 0.958 142 G HN 1.293 nan 8.290 nan 0.000 0.512 143 S N -1.121 114.582 115.700 0.005 0.000 2.614 143 S HA 0.511 4.979 4.470 -0.002 0.000 0.275 143 S C -0.834 173.779 174.600 0.022 0.000 1.161 143 S CA -0.671 57.541 58.200 0.020 0.000 0.969 143 S CB 0.652 63.870 63.200 0.030 0.000 1.059 143 S HN 0.439 nan 8.310 nan 0.000 0.482 144 I N 4.422 125.011 120.570 0.033 0.000 2.354 144 I HA 0.541 4.709 4.170 -0.002 0.000 0.292 144 I C -0.716 175.491 176.117 0.149 0.000 0.989 144 I CA -0.851 60.478 61.300 0.049 0.000 1.188 144 I CB 1.839 39.814 38.000 -0.042 0.000 1.342 144 I HN 0.280 nan 8.210 nan 0.000 0.457 145 V N 4.836 124.860 119.914 0.183 0.000 2.604 145 V HA 0.765 4.884 4.120 -0.002 0.000 0.305 145 V C 0.333 176.597 176.094 0.283 0.000 1.043 145 V CA -0.476 61.940 62.300 0.193 0.000 0.888 145 V CB 1.824 33.718 31.823 0.118 0.000 0.995 145 V HN 0.902 nan 8.190 nan 0.000 0.429 146 G N 3.690 112.585 108.800 0.159 0.000 2.498 146 G HA2 0.709 4.667 3.960 -0.002 0.000 0.312 146 G HA3 0.709 4.667 3.960 -0.002 0.000 0.312 146 G C -1.035 173.867 174.900 0.003 0.000 1.230 146 G CA -0.837 44.297 45.100 0.056 0.000 0.968 146 G HN 0.369 nan 8.290 nan 0.000 0.481 147 M N 1.445 121.091 119.600 0.077 0.000 2.300 147 M HA 0.457 4.936 4.480 -0.002 0.000 0.348 147 M C -1.078 175.255 176.300 0.055 0.000 1.151 147 M CA -1.048 54.295 55.300 0.072 0.000 1.046 147 M CB 1.365 34.037 32.600 0.120 0.000 1.647 147 M HN 0.590 nan 8.290 nan 0.000 0.451 148 D N 1.664 122.090 120.400 0.043 0.000 2.601 148 D HA 0.585 5.224 4.640 -0.002 0.000 0.230 148 D C -2.041 174.357 176.300 0.164 0.000 1.106 148 D CA -0.298 53.737 54.000 0.059 0.000 0.873 148 D CB 1.862 42.623 40.800 -0.065 0.000 1.515 148 D HN 0.364 nan 8.370 nan 0.000 0.468 149 F N 2.140 122.113 119.950 0.039 0.000 2.499 149 F HA 0.261 4.787 4.527 -0.002 0.000 0.333 149 F C -0.467 175.366 175.800 0.054 0.000 1.138 149 F CA -1.041 56.953 58.000 -0.010 0.000 0.945 149 F CB 1.272 40.192 39.000 -0.134 0.000 1.181 149 F HN 0.172 nan 8.300 nan 0.000 0.435 150 D N 8.187 128.363 120.400 -0.373 0.000 2.660 150 D HA -0.016 4.622 4.640 -0.002 0.000 0.253 150 D C -1.895 174.327 176.300 -0.130 0.000 1.256 150 D CA -0.660 53.232 54.000 -0.180 0.000 0.914 150 D CB 0.920 41.622 40.800 -0.164 0.000 1.137 150 D HN 0.304 nan 8.370 nan 0.000 0.542 151 P HA 0.057 nan 4.420 nan 0.000 0.266 151 P C 0.789 178.120 177.300 0.053 0.000 1.381 151 P CA -0.077 63.083 63.100 0.098 0.000 0.940 151 P CB 0.105 31.897 31.700 0.154 0.000 1.435 152 S N -0.555 115.161 115.700 0.025 0.000 2.447 152 S HA -0.001 4.468 4.470 -0.002 0.000 0.233 152 S C 1.030 175.627 174.600 -0.006 0.000 1.006 152 S CA 0.271 58.482 58.200 0.018 0.000 0.957 152 S CB -0.463 62.749 63.200 0.020 0.000 0.773 152 S HN 0.114 nan 8.310 nan 0.000 0.507 153 R N 0.662 121.151 120.500 -0.018 0.000 2.637 153 R HA 0.737 5.075 4.340 -0.002 0.000 0.291 153 R C -0.332 175.958 176.300 -0.017 0.000 0.963 153 R CA -0.290 55.791 56.100 -0.031 0.000 0.901 153 R CB 1.729 31.999 30.300 -0.051 0.000 1.160 153 R HN 0.290 nan 8.270 nan 0.000 0.457 154 A N 3.498 126.293 122.820 -0.042 0.000 2.346 154 A HA 0.612 4.931 4.320 -0.002 0.000 0.252 154 A C 0.084 177.653 177.584 -0.025 0.000 1.089 154 A CA -0.165 51.839 52.037 -0.056 0.000 0.797 154 A CB 0.391 19.306 19.000 -0.142 0.000 1.047 154 A HN 0.843 nan 8.150 nan 0.000 0.494 155 M N -0.740 118.859 119.600 -0.001 0.000 2.732 155 M HA 0.591 5.069 4.480 -0.002 0.000 0.272 155 M C -3.118 173.207 176.300 0.042 0.000 1.203 155 M CA -1.700 53.623 55.300 0.039 0.000 0.841 155 M CB 1.063 33.731 32.600 0.113 0.000 1.685 155 M HN 0.289 nan 8.290 nan 0.000 0.492 156 P HA 0.483 nan 4.420 nan 0.000 0.271 156 P C 0.320 177.678 177.300 0.098 0.000 1.218 156 P CA 1.058 64.185 63.100 0.045 0.000 0.780 156 P CB 1.064 32.788 31.700 0.039 0.000 0.901 157 A N 1.093 123.968 122.820 0.092 0.000 2.624 157 A HA -0.354 3.965 4.320 -0.002 0.000 0.235 157 A C 1.608 179.302 177.584 0.183 0.000 0.588 157 A CA 1.591 53.700 52.037 0.120 0.000 1.172 157 A CB -2.828 16.236 19.000 0.106 0.000 1.370 157 A HN 0.534 nan 8.150 nan 0.000 0.695 158 Y N 1.132 121.468 120.300 0.061 0.000 2.337 158 Y HA 0.059 4.608 4.550 -0.002 0.000 0.293 158 Y C 1.527 177.490 175.900 0.106 0.000 1.123 158 Y CA 1.696 59.844 58.100 0.080 0.000 1.201 158 Y CB -0.094 38.448 38.460 0.137 0.000 1.011 158 Y HN 0.712 nan 8.280 nan 0.000 0.545 159 N N -1.569 117.206 118.700 0.126 0.000 1.518 159 N HA -0.388 4.351 4.740 -0.002 0.000 0.146 159 N C 0.840 176.407 175.510 0.096 0.000 0.621 159 N CA 2.234 55.349 53.050 0.109 0.000 1.108 159 N CB -1.807 36.812 38.487 0.221 0.000 1.310 159 N HN 0.488 nan 8.380 nan 0.000 0.457 160 W N 0.237 121.610 121.300 0.122 0.000 2.770 160 W HA 0.237 4.896 4.660 -0.002 0.000 0.256 160 W C 2.429 178.889 176.519 -0.100 0.000 1.291 160 W CA 0.297 57.674 57.345 0.054 0.000 1.396 160 W CB -0.195 29.227 29.460 -0.063 0.000 1.114 160 W HN 0.373 nan 8.180 nan 0.000 0.637 161 M N 0.273 119.813 119.600 -0.100 0.000 2.213 161 M HA -0.143 4.336 4.480 -0.002 0.000 0.263 161 M C 1.840 177.870 176.300 -0.451 0.000 1.062 161 M CA 1.914 56.974 55.300 -0.400 0.000 1.105 161 M CB -0.926 31.187 32.600 -0.812 0.000 1.385 161 M HN -0.203 nan 8.290 nan 0.000 0.417 162 T N -0.698 113.637 114.554 -0.366 0.000 2.746 162 T HA -0.102 4.246 4.350 -0.002 0.000 0.267 162 T C 1.870 176.629 174.700 0.097 0.000 1.039 162 T CA 1.681 63.809 62.100 0.047 0.000 1.142 162 T CB -0.698 68.279 68.868 0.182 0.000 0.866 162 T HN 0.250 nan 8.240 nan 0.000 0.444 163 V N 1.959 121.934 119.914 0.102 0.000 2.343 163 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 163 V C 2.988 179.188 176.094 0.177 0.000 1.051 163 V CA 1.623 64.024 62.300 0.169 0.000 1.036 163 V CB -1.352 30.652 31.823 0.301 0.000 0.654 163 V HN 0.554 nan 8.190 nan 0.000 0.451 164 A N -0.313 122.601 122.820 0.157 0.000 1.908 164 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 164 A C 2.276 179.933 177.584 0.121 0.000 1.181 164 A CA 1.784 53.900 52.037 0.133 0.000 0.627 164 A CB -0.397 18.657 19.000 0.090 0.000 0.818 164 A HN 0.424 nan 8.150 nan 0.000 0.445 165 K N 0.122 120.597 120.400 0.126 0.000 2.155 165 K HA 0.018 4.336 4.320 -0.002 0.000 0.203 165 K C 2.214 178.880 176.600 0.111 0.000 1.052 165 K CA 1.246 57.618 56.287 0.142 0.000 0.948 165 K CB -0.507 32.141 32.500 0.246 0.000 0.728 165 K HN 0.461 nan 8.250 nan 0.000 0.448 166 S N 1.212 116.983 115.700 0.118 0.000 2.383 166 S HA -0.095 4.374 4.470 -0.002 0.000 0.227 166 S C 2.078 176.737 174.600 0.099 0.000 1.026 166 S CA 1.166 59.426 58.200 0.100 0.000 0.981 166 S CB -0.097 63.163 63.200 0.100 0.000 0.818 166 S HN 0.422 nan 8.310 nan 0.000 0.472 167 A N 1.394 124.282 122.820 0.113 0.000 1.929 167 A HA 0.115 4.433 4.320 -0.002 0.000 0.216 167 A C 2.040 179.682 177.584 0.097 0.000 1.176 167 A CA 0.741 52.848 52.037 0.117 0.000 0.628 167 A CB -0.639 18.442 19.000 0.136 0.000 0.816 167 A HN 0.448 nan 8.150 nan 0.000 0.444 168 L N -0.190 121.076 121.223 0.070 0.000 2.042 168 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 168 L C 2.404 179.250 176.870 -0.039 0.000 1.076 168 L CA 2.243 57.084 54.840 0.001 0.000 0.749 168 L CB -0.523 41.518 42.059 -0.030 0.000 0.893 168 L HN 0.534 nan 8.230 nan 0.000 0.432 169 E N -0.985 119.211 120.200 -0.007 0.000 2.110 169 E HA -0.217 4.131 4.350 -0.002 0.000 0.193 169 E C 2.237 178.861 176.600 0.040 0.000 0.988 169 E CA 1.343 57.735 56.400 -0.012 0.000 0.804 169 E CB -0.005 29.701 29.700 0.010 0.000 0.745 169 E HN 0.378 nan 8.360 nan 0.000 0.458 170 S N 0.054 115.809 115.700 0.092 0.000 2.355 170 S HA -0.109 4.359 4.470 -0.002 0.000 0.222 170 S C 2.115 176.869 174.600 0.256 0.000 1.031 170 S CA 0.670 58.972 58.200 0.170 0.000 0.993 170 S CB -0.026 63.284 63.200 0.183 0.000 0.859 170 S HN 0.052 nan 8.310 nan 0.000 0.453 171 V N 2.657 122.688 119.914 0.196 0.000 2.392 171 V HA -0.175 3.944 4.120 -0.002 0.000 0.249 171 V C 2.355 178.599 176.094 0.249 0.000 1.059 171 V CA 2.114 64.549 62.300 0.225 0.000 1.051 171 V CB -1.053 30.866 31.823 0.160 0.000 0.658 171 V HN 0.575 nan 8.190 nan 0.000 0.455 172 N N 0.537 119.322 118.700 0.141 0.000 2.104 172 N HA -0.208 4.531 4.740 -0.002 0.000 0.190 172 N C 1.931 177.516 175.510 0.125 0.000 1.024 172 N CA 1.706 54.840 53.050 0.140 0.000 0.853 172 N CB -0.222 38.223 38.487 -0.071 0.000 1.008 172 N HN 0.405 nan 8.380 nan 0.000 0.424 173 R N -1.342 119.197 120.500 0.066 0.000 2.096 173 R HA -0.060 4.278 4.340 -0.002 0.000 0.235 173 R C 1.801 178.020 176.300 -0.136 0.000 1.127 173 R CA 1.506 57.572 56.100 -0.056 0.000 0.968 173 R CB -0.362 29.857 30.300 -0.135 0.000 0.861 173 R HN 0.292 nan 8.270 nan 0.000 0.440 174 F N -0.495 119.486 119.950 0.052 0.000 2.234 174 F HA -0.097 4.428 4.527 -0.002 0.000 0.296 174 F C 2.247 178.072 175.800 0.042 0.000 1.089 174 F CA 0.673 58.699 58.000 0.044 0.000 1.343 174 F CB -0.283 38.741 39.000 0.039 0.000 1.040 174 F HN -0.230 nan 8.300 nan 0.000 0.498 175 V N 0.078 120.122 119.914 0.217 0.000 2.392 175 V HA -0.331 3.788 4.120 -0.002 0.000 0.249 175 V C 2.585 178.730 176.094 0.085 0.000 1.059 175 V CA 1.756 64.128 62.300 0.119 0.000 1.051 175 V CB -1.374 30.508 31.823 0.098 0.000 0.658 175 V HN 0.359 nan 8.190 nan 0.000 0.455 176 A N 0.171 123.039 122.820 0.081 0.000 1.940 176 A HA -0.243 4.075 4.320 -0.002 0.000 0.219 176 A C 2.375 179.981 177.584 0.037 0.000 1.176 176 A CA 1.917 53.983 52.037 0.048 0.000 0.631 176 A CB -0.467 18.548 19.000 0.024 0.000 0.814 176 A HN 0.550 nan 8.150 nan 0.000 0.446 177 R N -0.490 120.026 120.500 0.026 0.000 2.081 177 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 177 R C 2.076 178.417 176.300 0.068 0.000 1.131 177 R CA 1.363 57.481 56.100 0.029 0.000 0.960 177 R CB -0.272 30.038 30.300 0.017 0.000 0.856 177 R HN 0.483 nan 8.270 nan 0.000 0.436 178 E N 0.957 121.216 120.200 0.097 0.000 2.015 178 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 178 E C 2.152 178.869 176.600 0.195 0.000 0.991 178 E CA 1.422 57.900 56.400 0.130 0.000 0.802 178 E CB -0.581 29.187 29.700 0.114 0.000 0.759 178 E HN 0.310 nan 8.360 nan 0.000 0.447 179 A N 1.459 124.363 122.820 0.139 0.000 1.997 179 A HA -0.185 4.134 4.320 -0.002 0.000 0.221 179 A C 2.481 180.174 177.584 0.182 0.000 1.172 179 A CA 2.252 54.379 52.037 0.150 0.000 0.645 179 A CB -1.332 17.694 19.000 0.043 0.000 0.813 179 A HN 0.352 nan 8.150 nan 0.000 0.454 180 G N -0.105 108.760 108.800 0.110 0.000 2.469 180 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.219 180 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.219 180 G C 1.577 176.510 174.900 0.056 0.000 1.150 180 G CA 1.191 46.331 45.100 0.067 0.000 0.763 180 G HN 0.649 nan 8.290 nan 0.000 0.561 181 K N -0.681 119.742 120.400 0.038 0.000 2.360 181 K HA -0.071 4.247 4.320 -0.002 0.000 0.201 181 K C 1.361 177.830 176.600 -0.218 0.000 1.046 181 K CA 0.902 57.122 56.287 -0.111 0.000 0.940 181 K CB -0.158 32.221 32.500 -0.203 0.000 0.748 181 K HN 0.533 nan 8.250 nan 0.000 0.465 182 Y N -0.224 120.071 120.300 -0.009 0.000 2.485 182 Y HA 0.216 4.764 4.550 -0.003 0.000 0.260 182 Y C 1.243 177.135 175.900 -0.012 0.000 1.173 182 Y CA -0.097 57.996 58.100 -0.011 0.000 1.252 182 Y CB 0.716 39.168 38.460 -0.014 0.000 1.123 182 Y HN 0.146 nan 8.280 nan 0.000 0.524 183 G N 0.852 109.715 108.800 0.104 0.000 2.225 183 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.267 183 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.267 183 G C -0.295 174.644 174.900 0.065 0.000 1.024 183 G CA 0.426 45.564 45.100 0.062 0.000 0.784 183 G HN 0.169 nan 8.290 nan 0.000 0.507 184 V N -0.229 119.738 119.914 0.090 0.000 2.513 184 V HA 0.649 4.767 4.120 -0.002 0.000 0.299 184 V C 0.718 176.838 176.094 0.043 0.000 1.035 184 V CA -0.951 61.380 62.300 0.053 0.000 0.889 184 V CB 1.704 33.543 31.823 0.027 0.000 0.988 184 V HN 0.422 nan 8.190 nan 0.000 0.440 185 R N 1.845 122.363 120.500 0.031 0.000 2.532 185 R HA 0.696 5.035 4.340 -0.002 0.000 0.272 185 R C -0.271 176.057 176.300 0.046 0.000 1.032 185 R CA -0.194 55.928 56.100 0.036 0.000 1.089 185 R CB 1.464 31.783 30.300 0.032 0.000 1.098 185 R HN 0.704 nan 8.270 nan 0.000 0.526 186 S N 1.013 116.751 115.700 0.064 0.000 2.614 186 S HA 0.567 5.036 4.470 -0.002 0.000 0.288 186 S C -1.417 173.248 174.600 0.109 0.000 1.137 186 S CA -0.747 57.523 58.200 0.117 0.000 0.992 186 S CB 0.462 63.748 63.200 0.143 0.000 1.026 186 S HN 0.693 nan 8.310 nan 0.000 0.486 187 N N 2.081 120.851 118.700 0.116 0.000 2.591 187 N HA 0.621 5.360 4.740 -0.002 0.000 0.263 187 N C -2.109 173.394 175.510 -0.011 0.000 1.308 187 N CA -0.751 52.319 53.050 0.033 0.000 0.837 187 N CB 0.982 39.482 38.487 0.022 0.000 1.548 187 N HN 0.344 nan 8.380 nan 0.000 0.493 188 L N 0.955 122.122 121.223 -0.094 0.000 2.334 188 L HA 0.600 4.938 4.340 -0.002 0.000 0.273 188 L C -0.839 175.947 176.870 -0.140 0.000 1.013 188 L CA -0.920 53.832 54.840 -0.146 0.000 0.816 188 L CB 1.900 43.833 42.059 -0.211 0.000 1.278 188 L HN 0.354 nan 8.230 nan 0.000 0.431 189 V N 2.542 122.396 119.914 -0.100 0.000 2.328 189 V HA 0.614 4.733 4.120 -0.002 0.000 0.278 189 V C 0.242 176.264 176.094 -0.119 0.000 1.021 189 V CA -0.847 61.396 62.300 -0.096 0.000 0.838 189 V CB 1.278 33.100 31.823 -0.002 0.000 0.999 189 V HN 0.848 nan 8.190 nan 0.000 0.447 190 A N 4.922 127.588 122.820 -0.257 0.000 2.415 190 A HA 0.776 5.094 4.320 -0.002 0.000 0.309 190 A C 0.560 178.115 177.584 -0.047 0.000 1.356 190 A CA -0.056 51.859 52.037 -0.202 0.000 0.998 190 A CB 0.146 18.876 19.000 -0.451 0.000 1.145 190 A HN 1.117 nan 8.150 nan 0.000 0.545 191 A N 2.563 125.415 122.820 0.054 0.000 2.302 191 A HA 0.716 5.034 4.320 -0.002 0.000 0.285 191 A C 0.898 178.498 177.584 0.027 0.000 1.105 191 A CA 0.136 52.232 52.037 0.099 0.000 0.816 191 A CB 0.326 19.414 19.000 0.148 0.000 1.067 191 A HN 1.368 nan 8.150 nan 0.000 0.489 192 G N 0.295 108.933 108.800 -0.271 0.000 2.616 192 G HA2 0.511 4.470 3.960 -0.002 0.000 0.268 192 G HA3 0.511 4.470 3.960 -0.002 0.000 0.268 192 G C -2.522 172.139 174.900 -0.399 0.000 1.213 192 G CA -1.199 43.327 45.100 -0.956 0.000 0.926 192 G HN 0.592 nan 8.290 nan 0.000 0.523 193 P HA 0.266 nan 4.420 nan 0.000 0.271 193 P C -0.724 176.632 177.300 0.093 0.000 1.220 193 P CA 0.070 62.980 63.100 -0.317 0.000 0.768 193 P CB 1.255 32.675 31.700 -0.467 0.000 0.848 194 I N 3.191 123.757 120.570 -0.007 0.000 2.533 194 I HA 0.300 4.469 4.170 -0.002 0.000 0.290 194 I C 0.903 176.996 176.117 -0.040 0.000 1.056 194 I CA -1.034 60.266 61.300 0.000 0.000 1.057 194 I CB 2.060 40.065 38.000 0.008 0.000 1.240 194 I HN 0.250 nan 8.210 nan 0.000 0.423 195 R N 2.973 123.445 120.500 -0.046 0.000 2.413 195 R HA 0.264 4.602 4.340 -0.002 0.000 0.333 195 R C -0.174 176.110 176.300 -0.026 0.000 1.074 195 R CA 0.376 56.453 56.100 -0.038 0.000 0.982 195 R CB 0.211 30.487 30.300 -0.040 0.000 0.981 195 R HN 0.555 nan 8.270 nan 0.000 0.452 196 T N 1.733 116.277 114.554 -0.017 0.000 2.883 196 T HA 0.161 4.510 4.350 -0.002 0.000 0.296 196 T C 1.055 175.760 174.700 0.009 0.000 1.117 196 T CA -0.770 61.332 62.100 0.004 0.000 1.006 196 T CB 1.505 70.380 68.868 0.012 0.000 1.191 196 T HN 0.408 nan 8.240 nan 0.000 0.508 197 L N 1.850 123.087 121.223 0.022 0.000 2.083 197 L HA -0.014 4.325 4.340 -0.002 0.000 0.209 197 L C 2.405 179.301 176.870 0.043 0.000 1.083 197 L CA 2.429 57.286 54.840 0.029 0.000 0.752 197 L CB -0.886 41.195 42.059 0.036 0.000 0.899 197 L HN 0.849 nan 8.230 nan 0.000 0.433 198 A N -0.389 122.462 122.820 0.053 0.000 1.969 198 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 198 A C 2.289 179.891 177.584 0.031 0.000 1.169 198 A CA 1.594 53.669 52.037 0.063 0.000 0.635 198 A CB -0.517 18.530 19.000 0.079 0.000 0.810 198 A HN 0.555 nan 8.150 nan 0.000 0.445 199 M N -0.085 119.517 119.600 0.002 0.000 2.149 199 M HA -0.152 4.327 4.480 -0.002 0.000 0.261 199 M C 1.876 178.171 176.300 -0.007 0.000 1.064 199 M CA 1.942 57.226 55.300 -0.027 0.000 1.102 199 M CB -0.171 32.394 32.600 -0.058 0.000 1.369 199 M HN 0.367 nan 8.290 nan 0.000 0.408 200 S N 0.691 116.395 115.700 0.006 0.000 2.442 200 S HA -0.063 4.405 4.470 -0.002 0.000 0.236 200 S C 1.837 176.450 174.600 0.022 0.000 1.007 200 S CA 1.069 59.276 58.200 0.013 0.000 0.965 200 S CB -0.405 62.805 63.200 0.016 0.000 0.773 200 S HN 0.686 nan 8.310 nan 0.000 0.504 201 A N 0.954 123.790 122.820 0.028 0.000 2.066 201 A HA 0.109 4.428 4.320 -0.002 0.000 0.218 201 A C 1.894 179.488 177.584 0.017 0.000 1.157 201 A CA 0.684 52.736 52.037 0.026 0.000 0.670 201 A CB -0.424 18.593 19.000 0.029 0.000 0.804 201 A HN 0.523 nan 8.150 nan 0.000 0.453 202 I N -0.818 119.766 120.570 0.023 0.000 2.296 202 I HA -0.023 4.146 4.170 -0.002 0.000 0.242 202 I C 0.554 176.692 176.117 0.036 0.000 1.087 202 I CA 0.316 61.641 61.300 0.040 0.000 1.393 202 I CB -0.377 37.658 38.000 0.059 0.000 1.093 202 I HN -0.039 nan 8.210 nan 0.000 0.421 203 V N 0.876 120.803 119.914 0.023 0.000 2.904 203 V HA 0.576 4.695 4.120 -0.002 0.000 0.305 203 V C 0.981 177.089 176.094 0.023 0.000 1.067 203 V CA 0.647 62.961 62.300 0.023 0.000 1.044 203 V CB 1.107 32.938 31.823 0.012 0.000 1.050 203 V HN 0.645 nan 8.190 nan 0.000 0.475 204 G N 1.000 109.814 108.800 0.024 0.000 3.382 204 G HA2 0.391 4.349 3.960 -0.002 0.000 0.214 204 G HA3 0.391 4.349 3.960 -0.002 0.000 0.214 204 G C 0.633 175.547 174.900 0.023 0.000 1.025 204 G CA 0.310 45.423 45.100 0.022 0.000 0.869 204 G HN 2.021 nan 8.290 nan 0.000 0.458 210 E N 0.701 120.911 120.200 0.016 0.000 2.570 210 E HA -0.051 4.297 4.350 -0.002 0.000 0.249 210 E C 0.681 177.292 176.600 0.018 0.000 0.562 210 E CA 0.800 57.210 56.400 0.017 0.000 1.134 210 E CB -0.910 28.802 29.700 0.019 0.000 3.854 210 E HN 0.379 nan 8.360 nan 0.000 0.490 211 A N 0.628 123.458 122.820 0.017 0.000 1.877 211 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 211 A C 2.155 179.748 177.584 0.015 0.000 1.186 211 A CA 2.109 54.155 52.037 0.016 0.000 0.620 211 A CB -1.039 17.969 19.000 0.013 0.000 0.822 211 A HN 0.379 nan 8.150 nan 0.000 0.443 212 G N -0.487 108.321 108.800 0.013 0.000 2.469 212 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.219 212 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.219 212 G C 1.720 176.631 174.900 0.018 0.000 1.150 212 G CA 1.681 46.789 45.100 0.013 0.000 0.763 212 G HN 0.847 nan 8.290 nan 0.000 0.561 213 A N -0.043 122.789 122.820 0.019 0.000 1.929 213 A HA 0.044 4.363 4.320 -0.002 0.000 0.216 213 A C 2.311 179.913 177.584 0.029 0.000 1.176 213 A CA 1.630 53.681 52.037 0.023 0.000 0.628 213 A CB -0.302 18.710 19.000 0.021 0.000 0.816 213 A HN 0.437 nan 8.150 nan 0.000 0.444 214 Q N -0.666 119.151 119.800 0.028 0.000 2.224 214 Q HA -0.033 4.305 4.340 -0.002 0.000 0.203 214 Q C 1.846 177.869 176.000 0.038 0.000 0.970 214 Q CA 1.183 57.007 55.803 0.034 0.000 0.865 214 Q CB -0.199 28.558 28.738 0.031 0.000 0.922 214 Q HN 0.733 nan 8.270 nan 0.000 0.445 215 I N 0.263 120.851 120.570 0.031 0.000 2.500 215 I HA -0.247 3.921 4.170 -0.002 0.000 0.252 215 I C 2.596 178.741 176.117 0.046 0.000 1.142 215 I CA 0.741 62.060 61.300 0.032 0.000 1.451 215 I CB -0.128 37.882 38.000 0.017 0.000 1.093 215 I HN 0.276 nan 8.210 nan 0.000 0.430 216 Q N 1.473 121.298 119.800 0.042 0.000 2.030 216 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 216 Q C 2.315 178.354 176.000 0.065 0.000 0.986 216 Q CA 1.870 57.702 55.803 0.048 0.000 0.843 216 Q CB -0.112 28.648 28.738 0.036 0.000 0.904 216 Q HN 0.484 nan 8.270 nan 0.000 0.420 217 L N 0.489 121.748 121.223 0.061 0.000 2.201 217 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 217 L C 2.456 179.388 176.870 0.104 0.000 1.105 217 L CA 0.162 55.044 54.840 0.071 0.000 0.775 217 L CB -0.435 41.657 42.059 0.056 0.000 0.913 217 L HN 0.352 nan 8.230 nan 0.000 0.440 218 L N 0.173 121.463 121.223 0.112 0.000 1.988 218 L HA -0.197 4.141 4.340 -0.002 0.000 0.207 218 L C 2.614 179.621 176.870 0.228 0.000 1.071 218 L CA 1.831 56.769 54.840 0.163 0.000 0.744 218 L CB -0.762 41.362 42.059 0.108 0.000 0.893 218 L HN 0.202 nan 8.230 nan 0.000 0.433 219 E N -0.018 120.292 120.200 0.182 0.000 2.070 219 E HA -0.284 4.065 4.350 -0.002 0.000 0.197 219 E C 1.985 178.726 176.600 0.235 0.000 1.004 219 E CA 2.001 58.535 56.400 0.225 0.000 0.805 219 E CB -0.099 29.684 29.700 0.139 0.000 0.744 219 E HN 0.684 nan 8.360 nan 0.000 0.451 220 E N -0.675 119.621 120.200 0.160 0.000 2.051 220 E HA -0.151 4.197 4.350 -0.002 0.000 0.192 220 E C 2.071 178.752 176.600 0.135 0.000 0.991 220 E CA 0.984 57.460 56.400 0.127 0.000 0.799 220 E CB -0.322 29.428 29.700 0.084 0.000 0.748 220 E HN 0.405 nan 8.360 nan 0.000 0.449 221 G N 0.793 109.677 108.800 0.141 0.000 2.402 221 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 221 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 221 G C 1.200 176.161 174.900 0.102 0.000 1.162 221 G CA 0.253 45.412 45.100 0.098 0.000 0.777 221 G HN 0.277 nan 8.290 nan 0.000 0.539 222 W N 1.409 122.737 121.300 0.046 0.000 2.378 222 W HA -0.086 4.573 4.660 -0.002 0.000 0.313 222 W C 2.126 178.694 176.519 0.081 0.000 1.197 222 W CA 1.774 59.131 57.345 0.019 0.000 1.304 222 W CB -0.398 29.058 29.460 -0.008 0.000 1.148 222 W HN 0.358 nan 8.180 nan 0.000 0.494 223 D N -0.126 120.531 120.400 0.427 0.000 2.149 223 D HA -0.279 4.360 4.640 -0.002 0.000 0.198 223 D C 2.156 178.558 176.300 0.171 0.000 0.990 223 D CA 1.869 56.075 54.000 0.343 0.000 0.839 223 D CB -0.409 40.556 40.800 0.275 0.000 0.948 223 D HN 0.220 nan 8.370 nan 0.000 0.460 224 Q N -0.302 119.560 119.800 0.103 0.000 2.083 224 Q HA -0.149 4.189 4.340 -0.002 0.000 0.198 224 Q C 2.356 178.345 176.000 -0.019 0.000 0.969 224 Q CA 0.884 56.709 55.803 0.037 0.000 0.838 224 Q CB -0.026 28.726 28.738 0.024 0.000 0.900 224 Q HN 0.191 nan 8.270 nan 0.000 0.436 225 R N -0.047 120.401 120.500 -0.087 0.000 2.119 225 R HA 0.098 4.436 4.340 -0.002 0.000 0.222 225 R C 0.137 176.339 176.300 -0.164 0.000 1.088 225 R CA 0.635 56.629 56.100 -0.176 0.000 0.984 225 R CB -0.093 30.014 30.300 -0.323 0.000 0.884 225 R HN 0.195 nan 8.270 nan 0.000 0.447 226 A N 1.877 124.627 122.820 -0.117 0.000 2.476 226 A HA 0.163 4.481 4.320 -0.002 0.000 0.275 226 A C -1.860 175.746 177.584 0.037 0.000 1.133 226 A CA -1.192 50.840 52.037 -0.007 0.000 0.797 226 A CB 0.326 19.432 19.000 0.177 0.000 1.081 226 A HN 0.196 nan 8.150 nan 0.000 0.510 227 P HA -0.193 nan 4.420 nan 0.000 0.217 227 P C 0.986 178.318 177.300 0.053 0.000 1.148 227 P CA 1.468 64.580 63.100 0.019 0.000 0.828 227 P CB -0.076 31.625 31.700 0.002 0.000 0.783 228 I N -6.011 114.613 120.570 0.091 0.000 3.904 228 I HA 0.464 4.633 4.170 -0.002 0.000 0.333 228 I C 0.804 177.007 176.117 0.144 0.000 1.361 228 I CA -0.202 61.161 61.300 0.106 0.000 1.116 228 I CB -0.602 37.464 38.000 0.109 0.000 1.028 228 I HN -0.050 nan 8.210 nan 0.000 0.398 229 G N 1.225 110.130 108.800 0.176 0.000 2.828 229 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.463 229 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.463 229 G C -1.271 173.868 174.900 0.398 0.000 1.394 229 G CA -0.109 45.125 45.100 0.223 0.000 0.862 229 G HN 0.540 nan 8.290 nan 0.000 0.540 230 W N 1.060 122.438 121.300 0.131 0.000 3.615 230 W HA 0.509 5.167 4.660 -0.003 0.000 0.319 230 W C -1.456 175.114 176.519 0.085 0.000 1.172 230 W CA -0.743 56.694 57.345 0.152 0.000 1.240 230 W CB 1.885 31.541 29.460 0.327 0.000 1.313 230 W HN 0.786 nan 8.180 nan 0.000 0.487 231 N N 5.324 123.600 118.700 -0.707 0.000 2.518 231 N HA 0.251 4.989 4.740 -0.002 0.000 0.254 231 N C 0.802 175.870 175.510 -0.736 0.000 0.979 231 N CA -0.200 52.539 53.050 -0.518 0.000 0.930 231 N CB 1.004 39.288 38.487 -0.338 0.000 1.152 231 N HN 0.488 nan 8.380 nan 0.000 0.505 232 M N 1.818 121.180 119.600 -0.397 0.000 2.435 232 M HA -0.115 4.364 4.480 -0.002 0.000 0.262 232 M C 0.914 177.100 176.300 -0.190 0.000 1.065 232 M CA 1.287 56.469 55.300 -0.197 0.000 1.076 232 M CB -0.023 32.576 32.600 -0.001 0.000 1.403 232 M HN 0.432 nan 8.290 nan 0.000 0.454 233 K N -0.484 119.796 120.400 -0.200 0.000 2.400 233 K HA 0.006 4.324 4.320 -0.002 0.000 0.194 233 K C 0.038 176.514 176.600 -0.206 0.000 1.033 233 K CA 0.313 56.506 56.287 -0.157 0.000 1.021 233 K CB 0.091 32.524 32.500 -0.112 0.000 0.808 233 K HN 0.079 nan 8.250 nan 0.000 0.505 234 D N 0.262 120.487 120.400 -0.292 0.000 2.460 234 D HA 0.247 4.886 4.640 -0.002 0.000 0.232 234 D C 0.101 176.181 176.300 -0.367 0.000 1.079 234 D CA -0.368 53.445 54.000 -0.312 0.000 0.864 234 D CB 1.441 42.063 40.800 -0.297 0.000 1.048 234 D HN 0.072 nan 8.370 nan 0.000 0.523 235 A N 2.732 125.297 122.820 -0.426 0.000 2.178 235 A HA -0.025 4.294 4.320 -0.002 0.000 0.211 235 A C 1.992 179.442 177.584 -0.223 0.000 1.157 235 A CA 1.075 52.898 52.037 -0.357 0.000 0.780 235 A CB -0.360 18.360 19.000 -0.466 0.000 0.828 235 A HN 0.572 nan 8.150 nan 0.000 0.476 236 T N 0.243 114.670 114.554 -0.212 0.000 2.788 236 T HA -0.064 4.284 4.350 -0.002 0.000 0.268 236 T C -0.282 174.405 174.700 -0.023 0.000 1.044 236 T CA 1.760 63.827 62.100 -0.054 0.000 1.139 236 T CB -0.919 67.950 68.868 0.002 0.000 0.867 236 T HN 0.346 nan 8.240 nan 0.000 0.454 237 P HA 0.010 nan 4.420 nan 0.000 0.218 237 P C 1.839 179.180 177.300 0.069 0.000 1.149 237 P CA 0.859 63.961 63.100 0.004 0.000 0.817 237 P CB -0.319 31.365 31.700 -0.026 0.000 0.785 238 V N -1.183 118.777 119.914 0.076 0.000 2.488 238 V HA -0.042 4.076 4.120 -0.002 0.000 0.246 238 V C 2.086 178.239 176.094 0.098 0.000 1.046 238 V CA 1.826 64.202 62.300 0.126 0.000 1.053 238 V CB -1.436 30.495 31.823 0.180 0.000 0.679 238 V HN 0.046 nan 8.190 nan 0.000 0.458 239 A N 0.698 123.570 122.820 0.085 0.000 1.883 239 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 239 A C 2.262 179.893 177.584 0.079 0.000 1.186 239 A CA 2.329 54.423 52.037 0.096 0.000 0.624 239 A CB -0.681 18.394 19.000 0.126 0.000 0.822 239 A HN 0.643 nan 8.150 nan 0.000 0.444 240 K N -0.896 119.545 120.400 0.067 0.000 2.097 240 K HA -0.100 4.218 4.320 -0.002 0.000 0.206 240 K C 2.049 178.690 176.600 0.067 0.000 1.049 240 K CA 1.719 58.042 56.287 0.059 0.000 0.933 240 K CB -0.377 32.151 32.500 0.047 0.000 0.717 240 K HN 0.514 nan 8.250 nan 0.000 0.442 241 T N 0.880 115.480 114.554 0.077 0.000 2.777 241 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 241 T C 2.038 176.783 174.700 0.075 0.000 1.040 241 T CA 1.072 63.220 62.100 0.080 0.000 1.141 241 T CB -0.170 68.753 68.868 0.091 0.000 0.868 241 T HN -0.058 nan 8.240 nan 0.000 0.444 242 V N 1.095 121.055 119.914 0.076 0.000 2.295 242 V HA -0.224 3.894 4.120 -0.002 0.000 0.246 242 V C 2.875 179.013 176.094 0.073 0.000 1.049 242 V CA 1.465 63.810 62.300 0.074 0.000 1.024 242 V CB -0.848 31.022 31.823 0.079 0.000 0.648 242 V HN 0.598 nan 8.190 nan 0.000 0.447 243 C N 0.248 119.591 119.300 0.072 0.000 2.401 243 C HA -0.171 4.288 4.460 -0.002 0.000 0.276 243 C C 3.101 178.146 174.990 0.090 0.000 1.233 243 C CA 0.862 59.923 59.018 0.072 0.000 1.753 243 C CB -1.454 26.324 27.740 0.064 0.000 2.029 243 C HN 0.652 nan 8.230 nan 0.000 0.478 244 A N -0.074 122.801 122.820 0.093 0.000 1.940 244 A HA -0.150 4.168 4.320 -0.002 0.000 0.219 244 A C 2.121 179.778 177.584 0.122 0.000 1.176 244 A CA 1.575 53.682 52.037 0.117 0.000 0.631 244 A CB -0.587 18.472 19.000 0.098 0.000 0.814 244 A HN 0.638 nan 8.150 nan 0.000 0.446 245 L N -0.870 120.409 121.223 0.093 0.000 2.156 245 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 245 L C 2.285 179.198 176.870 0.073 0.000 1.095 245 L CA 0.649 55.537 54.840 0.080 0.000 0.770 245 L CB -0.273 41.825 42.059 0.065 0.000 0.914 245 L HN 0.375 nan 8.230 nan 0.000 0.439 246 L N -0.905 120.361 121.223 0.073 0.000 2.291 246 L HA -0.063 4.275 4.340 -0.002 0.000 0.214 246 L C 1.832 178.739 176.870 0.061 0.000 1.120 246 L CA 0.101 54.977 54.840 0.060 0.000 0.799 246 L CB -0.473 41.619 42.059 0.055 0.000 0.925 246 L HN 0.317 nan 8.230 nan 0.000 0.446 247 S N -1.168 114.590 115.700 0.096 0.000 2.625 247 S HA 0.044 4.512 4.470 -0.002 0.000 0.262 247 S C 0.663 175.282 174.600 0.031 0.000 1.223 247 S CA -0.475 57.794 58.200 0.116 0.000 0.993 247 S CB 0.559 63.927 63.200 0.280 0.000 1.051 247 S HN 0.111 nan 8.310 nan 0.000 0.562 248 D N -0.917 119.422 120.400 -0.103 0.000 2.340 248 D HA 0.136 4.775 4.640 -0.002 0.000 0.217 248 D C 0.365 176.409 176.300 -0.427 0.000 1.081 248 D CA 0.272 54.085 54.000 -0.311 0.000 0.842 248 D CB -0.135 40.381 40.800 -0.474 0.000 0.934 248 D HN 0.655 nan 8.370 nan 0.000 0.511 249 W N 0.059 121.371 121.300 0.020 0.000 3.077 249 W HA 0.139 4.798 4.660 -0.002 0.000 0.266 249 W C 0.449 176.982 176.519 0.023 0.000 1.300 249 W CA -0.265 57.092 57.345 0.021 0.000 1.586 249 W CB 0.613 30.086 29.460 0.021 0.000 1.103 249 W HN -0.172 nan 8.180 nan 0.000 0.652 250 L N 2.721 124.045 121.223 0.169 0.000 2.825 250 L HA 0.264 4.602 4.340 -0.002 0.000 0.236 250 L C -1.550 175.349 176.870 0.049 0.000 1.301 250 L CA -1.702 53.203 54.840 0.108 0.000 0.977 250 L CB -0.355 41.765 42.059 0.102 0.000 1.300 250 L HN -0.130 nan 8.230 nan 0.000 0.486 251 P HA 0.064 nan 4.420 nan 0.000 0.245 251 P C 0.788 178.089 177.300 0.001 0.000 1.206 251 P CA 0.419 63.510 63.100 -0.014 0.000 0.781 251 P CB 0.834 32.500 31.700 -0.057 0.000 0.994 252 A N -0.355 122.475 122.820 0.017 0.000 2.564 252 A HA 0.317 4.636 4.320 -0.002 0.000 0.279 252 A C 0.621 178.219 177.584 0.023 0.000 1.232 252 A CA 0.062 52.109 52.037 0.017 0.000 0.950 252 A CB -0.374 18.637 19.000 0.018 0.000 1.138 252 A HN 0.214 nan 8.150 nan 0.000 0.526 253 T N -0.006 114.565 114.554 0.028 0.000 2.809 253 T HA 0.635 4.983 4.350 -0.002 0.000 0.284 253 T C -0.389 174.327 174.700 0.026 0.000 0.992 253 T CA 0.132 62.249 62.100 0.029 0.000 0.957 253 T CB 1.044 69.934 68.868 0.038 0.000 0.942 253 T HN 0.229 nan 8.240 nan 0.000 0.439 254 T N 0.913 115.479 114.554 0.020 0.000 2.841 254 T HA 0.686 5.035 4.350 -0.002 0.000 0.296 254 T C 1.009 175.716 174.700 0.012 0.000 1.166 254 T CA -0.273 61.839 62.100 0.022 0.000 1.007 254 T CB 1.062 69.943 68.868 0.021 0.000 1.253 254 T HN 1.555 nan 8.240 nan 0.000 0.511 255 G N 0.739 109.549 108.800 0.017 0.000 2.233 255 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.270 255 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.270 255 G C -0.195 174.701 174.900 -0.008 0.000 1.011 255 G CA 0.717 45.818 45.100 0.003 0.000 0.762 255 G HN 0.925 nan 8.290 nan 0.000 0.511 256 D N -0.856 119.540 120.400 -0.007 0.000 2.553 256 D HA 0.765 5.403 4.640 -0.002 0.000 0.249 256 D C 0.165 176.430 176.300 -0.058 0.000 1.062 256 D CA -0.608 53.383 54.000 -0.015 0.000 1.085 256 D CB 1.427 42.231 40.800 0.006 0.000 1.350 256 D HN 0.149 nan 8.370 nan 0.000 0.575 257 I N 1.309 121.826 120.570 -0.089 0.000 2.534 257 I HA 0.325 4.493 4.170 -0.002 0.000 0.288 257 I C -0.880 175.062 176.117 -0.293 0.000 1.077 257 I CA -0.714 60.434 61.300 -0.253 0.000 1.051 257 I CB 2.025 39.784 38.000 -0.402 0.000 1.234 257 I HN 0.142 nan 8.210 nan 0.000 0.425 258 I N 6.022 126.415 120.570 -0.295 0.000 2.354 258 I HA 0.302 4.471 4.170 -0.002 0.000 0.292 258 I C -0.859 175.082 176.117 -0.292 0.000 0.989 258 I CA -0.357 60.854 61.300 -0.149 0.000 1.188 258 I CB 0.869 38.856 38.000 -0.021 0.000 1.342 258 I HN 0.279 nan 8.210 nan 0.000 0.457 259 Y N 4.893 125.165 120.300 -0.046 0.000 2.404 259 Y HA 0.577 5.126 4.550 -0.002 0.000 0.344 259 Y C 0.575 176.482 175.900 0.011 0.000 0.970 259 Y CA -0.755 57.281 58.100 -0.106 0.000 1.180 259 Y CB 1.252 39.518 38.460 -0.323 0.000 1.138 259 Y HN 0.631 nan 8.280 nan 0.000 0.510 260 A N 3.062 125.961 122.820 0.131 0.000 3.095 260 A HA 0.291 4.610 4.320 -0.002 0.000 0.301 260 A C 0.000 177.707 177.584 0.205 0.000 1.432 260 A CA -0.465 51.695 52.037 0.204 0.000 1.140 260 A CB -0.584 18.536 19.000 0.199 0.000 1.174 260 A HN 0.753 nan 8.150 nan 0.000 0.546 261 D N -0.101 120.382 120.400 0.137 0.000 2.620 261 D HA 0.217 4.856 4.640 -0.002 0.000 0.260 261 D C 0.878 177.189 176.300 0.017 0.000 1.367 261 D CA 0.340 54.241 54.000 -0.166 0.000 0.805 261 D CB -0.483 40.356 40.800 0.065 0.000 1.096 261 D HN 0.888 nan 8.370 nan 0.000 0.488 262 G N 0.405 109.405 108.800 0.332 0.000 2.168 262 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.257 262 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.257 262 G C 1.269 176.285 174.900 0.193 0.000 0.997 262 G CA 0.631 45.960 45.100 0.382 0.000 0.708 262 G HN 1.443 nan 8.290 nan 0.000 0.520 263 G N -1.273 107.620 108.800 0.155 0.000 2.162 263 G HA2 0.057 4.016 3.960 -0.002 0.000 0.260 263 G HA3 0.057 4.016 3.960 -0.002 0.000 0.260 263 G C 1.684 176.559 174.900 -0.041 0.000 0.976 263 G CA 1.344 46.491 45.100 0.077 0.000 0.655 263 G HN 2.101 nan 8.290 nan 0.000 0.533 264 A N 0.572 123.327 122.820 -0.108 0.000 1.948 264 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 264 A C 1.986 179.357 177.584 -0.355 0.000 1.177 264 A CA 2.325 54.130 52.037 -0.387 0.000 0.636 264 A CB -0.693 17.705 19.000 -1.003 0.000 0.815 264 A HN 1.427 nan 8.150 nan 0.000 0.449 265 H N -0.098 118.762 119.070 -0.351 0.000 2.547 265 H HA -0.020 4.535 4.556 -0.002 0.000 0.272 265 H C 1.465 176.604 175.328 -0.316 0.000 0.989 265 H CA 1.738 57.573 56.048 -0.355 0.000 1.214 265 H CB -0.921 28.615 29.762 -0.376 0.000 1.389 265 H HN 0.490 nan 8.280 nan 0.000 0.577 266 T N -1.896 112.241 114.554 -0.694 0.000 3.129 266 T HA 0.108 4.456 4.350 -0.002 0.000 0.251 266 T C 0.445 174.948 174.700 -0.330 0.000 1.117 266 T CA -0.286 61.468 62.100 -0.577 0.000 1.034 266 T CB 0.244 68.850 68.868 -0.437 0.000 0.968 266 T HN 0.145 nan 8.240 nan 0.000 0.526 267 Q N 0.419 120.044 119.800 -0.292 0.000 2.353 267 Q HA 0.471 4.809 4.340 -0.002 0.000 0.268 267 Q C 0.267 176.138 176.000 -0.215 0.000 1.045 267 Q CA -0.726 54.946 55.803 -0.220 0.000 0.811 267 Q CB 2.395 31.016 28.738 -0.196 0.000 1.305 267 Q HN 0.140 nan 8.270 nan 0.000 0.447 268 L N 2.560 123.682 121.223 -0.169 0.000 2.049 268 L HA 0.145 4.484 4.340 -0.002 0.000 0.203 268 L C 0.332 177.116 176.870 -0.144 0.000 1.074 268 L CA 1.847 56.597 54.840 -0.150 0.000 0.749 268 L CB 0.054 42.043 42.059 -0.117 0.000 0.907 268 L HN 0.659 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.149 121.223 -0.124 0.000 2.949 269 L HA 0.000 4.338 4.340 -0.002 0.000 0.249 269 L CA 0.000 54.771 54.840 -0.116 0.000 0.813 269 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502