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 2nv6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHAIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 3 G N -0.964 107.853 108.800 0.028 0.000 2.970 3 G HA2 0.135 4.097 3.960 0.002 0.000 0.249 3 G HA3 0.135 4.097 3.960 0.002 0.000 0.249 3 G C 0.375 175.311 174.900 0.061 0.000 1.113 3 G CA 0.458 45.581 45.100 0.037 0.000 1.119 3 G HN 1.742 nan 8.290 nan 0.000 0.552 4 L N 0.192 121.451 121.223 0.060 0.000 2.081 4 L HA 0.129 4.470 4.340 0.002 0.000 0.212 4 L C 2.084 179.024 176.870 0.117 0.000 1.080 4 L CA 2.265 57.166 54.840 0.102 0.000 0.754 4 L CB -0.047 42.059 42.059 0.079 0.000 0.893 4 L HN 0.564 nan 8.230 nan 0.000 0.433 5 L N -0.785 120.483 121.223 0.075 0.000 3.017 5 L HA 0.230 4.571 4.340 0.002 0.000 0.255 5 L C -0.185 176.710 176.870 0.042 0.000 1.247 5 L CA -0.482 54.394 54.840 0.060 0.000 1.038 5 L CB -0.237 41.848 42.059 0.044 0.000 1.380 5 L HN 0.066 nan 8.230 nan 0.000 0.548 6 D N 1.034 121.462 120.400 0.047 0.000 2.472 6 D HA 0.261 4.902 4.640 0.002 0.000 0.248 6 D C 1.309 177.625 176.300 0.026 0.000 1.174 6 D CA 1.795 55.816 54.000 0.034 0.000 0.883 6 D CB 0.633 41.457 40.800 0.040 0.000 1.149 6 D HN 0.398 nan 8.370 nan 0.000 0.488 7 G N 2.805 111.615 108.800 0.017 0.000 2.205 7 G HA2 -0.309 3.652 3.960 0.002 0.000 0.261 7 G HA3 -0.309 3.652 3.960 0.002 0.000 0.261 7 G C 0.246 175.151 174.900 0.008 0.000 0.980 7 G CA -0.027 45.080 45.100 0.011 0.000 0.632 7 G HN 0.523 nan 8.290 nan 0.000 0.533 8 K N 0.646 121.053 120.400 0.011 0.000 2.218 8 K HA 0.485 4.806 4.320 0.002 0.000 0.276 8 K C 0.403 177.004 176.600 0.002 0.000 1.022 8 K CA -0.380 55.912 56.287 0.007 0.000 0.946 8 K CB 0.831 33.339 32.500 0.013 0.000 1.000 8 K HN 0.245 nan 8.250 nan 0.000 0.468 9 R N 2.800 123.299 120.500 -0.002 0.000 2.255 9 R HA 0.457 4.798 4.340 0.002 0.000 0.326 9 R C -0.318 175.977 176.300 -0.008 0.000 0.986 9 R CA -0.416 55.680 56.100 -0.007 0.000 0.847 9 R CB 0.679 30.974 30.300 -0.009 0.000 1.111 9 R HN 0.479 nan 8.270 nan 0.000 0.452 10 I N 4.069 124.633 120.570 -0.010 0.000 2.499 10 I HA 0.278 4.449 4.170 0.002 0.000 0.288 10 I C -0.675 175.435 176.117 -0.013 0.000 1.048 10 I CA -0.950 60.345 61.300 -0.008 0.000 1.062 10 I CB 2.224 40.223 38.000 -0.002 0.000 1.238 10 I HN 0.401 nan 8.210 nan 0.000 0.426 11 L N 7.436 128.652 121.223 -0.012 0.000 2.292 11 L HA 0.637 4.978 4.340 0.002 0.000 0.284 11 L C -1.066 175.801 176.870 -0.005 0.000 1.065 11 L CA -0.377 54.455 54.840 -0.013 0.000 0.806 11 L CB 1.298 43.347 42.059 -0.017 0.000 1.175 11 L HN 0.366 nan 8.230 nan 0.000 0.431 12 V N 4.386 124.295 119.914 -0.009 0.000 2.483 12 V HA 0.459 4.580 4.120 0.002 0.000 0.297 12 V C -0.039 176.054 176.094 -0.003 0.000 1.027 12 V CA -0.412 61.887 62.300 -0.002 0.000 0.855 12 V CB 1.682 33.495 31.823 -0.017 0.000 0.995 12 V HN 0.933 nan 8.190 nan 0.000 0.424 13 S N 2.720 118.420 115.700 -0.001 0.000 2.745 13 S HA 0.849 5.320 4.470 0.002 0.000 0.292 13 S C 0.955 175.552 174.600 -0.005 0.000 1.133 13 S CA 0.121 58.312 58.200 -0.015 0.000 0.998 13 S CB 1.691 64.853 63.200 -0.063 0.000 1.087 13 S HN 2.194 nan 8.310 nan 0.000 0.551 14 G N -0.287 108.515 108.800 0.003 0.000 2.175 14 G HA2 -0.199 3.762 3.960 0.002 0.000 0.244 14 G HA3 -0.199 3.762 3.960 0.002 0.000 0.244 14 G C -0.097 174.851 174.900 0.079 0.000 0.982 14 G CA -0.021 45.098 45.100 0.031 0.000 0.641 14 G HN 0.772 nan 8.290 nan 0.000 0.527 15 I N 0.502 121.123 120.570 0.084 0.000 2.416 15 I HA 0.430 4.601 4.170 0.002 0.000 0.288 15 I C 1.278 177.465 176.117 0.117 0.000 1.051 15 I CA -0.334 61.040 61.300 0.125 0.000 1.375 15 I CB 1.207 39.286 38.000 0.132 0.000 1.407 15 I HN 0.104 nan 8.210 nan 0.000 0.516 16 I N 4.296 124.937 120.570 0.119 0.000 4.706 16 I HA 0.085 4.256 4.170 0.002 0.000 0.321 16 I C 0.659 176.815 176.117 0.065 0.000 1.249 16 I CA 0.727 62.082 61.300 0.092 0.000 1.321 16 I CB 0.712 38.773 38.000 0.102 0.000 1.342 16 I HN 0.678 nan 8.210 nan 0.000 0.463 17 T N -2.416 112.174 114.554 0.060 0.000 2.838 17 T HA 0.280 4.631 4.350 0.002 0.000 0.292 17 T C 0.387 175.038 174.700 -0.083 0.000 1.113 17 T CA 0.042 62.138 62.100 -0.006 0.000 1.008 17 T CB 1.130 69.994 68.868 -0.007 0.000 1.259 17 T HN 0.187 nan 8.240 nan 0.000 0.520 18 D N 0.189 120.437 120.400 -0.253 0.000 2.371 18 D HA -0.061 4.580 4.640 0.002 0.000 0.221 18 D C 1.548 177.629 176.300 -0.364 0.000 0.986 18 D CA 0.928 54.529 54.000 -0.664 0.000 0.899 18 D CB -0.230 40.178 40.800 -0.654 0.000 0.902 18 D HN 0.544 nan 8.370 nan 0.000 0.530 19 S N -0.950 114.702 115.700 -0.079 0.000 2.540 19 S HA 0.125 4.596 4.470 0.002 0.000 0.218 19 S C 0.768 175.473 174.600 0.175 0.000 0.977 19 S CA -0.613 57.640 58.200 0.089 0.000 0.918 19 S CB -0.030 63.194 63.200 0.041 0.000 0.806 19 S HN 0.000 nan 8.310 nan 0.000 0.496 20 S N 1.937 117.734 115.700 0.161 0.000 2.558 20 S HA 0.219 4.690 4.470 0.002 0.000 0.293 20 S C 1.306 176.090 174.600 0.306 0.000 1.292 20 S CA -0.271 58.050 58.200 0.202 0.000 1.063 20 S CB 0.165 63.481 63.200 0.193 0.000 0.831 20 S HN 0.415 nan 8.310 nan 0.000 0.499 21 I N 2.144 122.856 120.570 0.236 0.000 2.335 21 I HA -0.246 3.925 4.170 0.002 0.000 0.251 21 I C 2.415 178.677 176.117 0.241 0.000 1.129 21 I CA 1.363 62.809 61.300 0.243 0.000 1.402 21 I CB -0.425 37.670 38.000 0.159 0.000 1.069 21 I HN 0.786 nan 8.210 nan 0.000 0.424 22 A N 0.190 123.122 122.820 0.186 0.000 2.067 22 A HA -0.211 4.110 4.320 0.002 0.000 0.219 22 A C 2.148 179.790 177.584 0.096 0.000 1.158 22 A CA 0.966 53.078 52.037 0.124 0.000 0.661 22 A CB -0.790 18.264 19.000 0.090 0.000 0.801 22 A HN 0.463 nan 8.150 nan 0.000 0.452 23 F N 0.380 120.342 119.950 0.021 0.000 2.146 23 F HA -0.180 4.349 4.527 0.002 0.000 0.298 23 F C 2.451 178.143 175.800 -0.179 0.000 1.096 23 F CA 2.049 59.992 58.000 -0.095 0.000 1.275 23 F CB -0.228 38.676 39.000 -0.159 0.000 1.008 23 F HN 0.399 nan 8.300 nan 0.000 0.480 24 H N -0.212 118.986 119.070 0.214 0.000 2.428 24 H HA -0.046 4.511 4.556 0.002 0.000 0.296 24 H C 2.505 177.842 175.328 0.016 0.000 1.062 24 H CA 1.775 57.896 56.048 0.121 0.000 1.350 24 H CB -0.290 29.555 29.762 0.140 0.000 1.403 24 H HN 0.340 nan 8.280 nan 0.000 0.533 25 I N 0.827 121.463 120.570 0.109 0.000 2.179 25 I HA -0.230 3.941 4.170 0.002 0.000 0.242 25 I C 2.836 178.933 176.117 -0.033 0.000 1.088 25 I CA 0.934 62.266 61.300 0.054 0.000 1.357 25 I CB -0.244 37.793 38.000 0.062 0.000 1.051 25 I HN 0.154 nan 8.210 nan 0.000 0.409 26 A N 0.792 123.542 122.820 -0.118 0.000 1.877 26 A HA -0.256 4.065 4.320 0.002 0.000 0.216 26 A C 2.428 179.881 177.584 -0.218 0.000 1.186 26 A CA 1.880 53.806 52.037 -0.186 0.000 0.620 26 A CB -0.681 18.151 19.000 -0.281 0.000 0.822 26 A HN 0.363 nan 8.150 nan 0.000 0.443 27 R N -0.340 119.968 120.500 -0.320 0.000 2.080 27 R HA -0.127 4.214 4.340 0.002 0.000 0.236 27 R C 1.933 178.178 176.300 -0.092 0.000 1.137 27 R CA 2.116 58.073 56.100 -0.238 0.000 0.943 27 R CB -0.580 29.576 30.300 -0.239 0.000 0.846 27 R HN 0.264 nan 8.270 nan 0.000 0.431 28 V N 1.239 121.131 119.914 -0.037 0.000 2.407 28 V HA -0.233 3.888 4.120 0.002 0.000 0.248 28 V C 2.529 178.620 176.094 -0.005 0.000 1.055 28 V CA 1.909 64.211 62.300 0.004 0.000 1.049 28 V CB -0.776 31.070 31.823 0.038 0.000 0.662 28 V HN 0.601 nan 8.190 nan 0.000 0.455 29 A N -0.745 122.064 122.820 -0.018 0.000 1.902 29 A HA -0.270 4.051 4.320 0.002 0.000 0.217 29 A C 2.187 179.760 177.584 -0.019 0.000 1.181 29 A CA 1.837 53.868 52.037 -0.010 0.000 0.623 29 A CB -0.425 18.565 19.000 -0.015 0.000 0.818 29 A HN 0.632 nan 8.150 nan 0.000 0.443 30 Q N -0.502 119.272 119.800 -0.043 0.000 2.119 30 Q HA -0.179 4.162 4.340 0.002 0.000 0.201 30 Q C 1.831 177.818 176.000 -0.022 0.000 0.972 30 Q CA 1.445 57.226 55.803 -0.038 0.000 0.847 30 Q CB -0.229 28.472 28.738 -0.062 0.000 0.903 30 Q HN 0.766 nan 8.270 nan 0.000 0.433 31 E N 0.529 120.717 120.200 -0.020 0.000 2.209 31 E HA -0.174 4.178 4.350 0.002 0.000 0.196 31 E C 1.479 178.080 176.600 0.003 0.000 0.993 31 E CA 0.652 57.049 56.400 -0.006 0.000 0.819 31 E CB 0.121 29.822 29.700 0.001 0.000 0.745 31 E HN 0.246 nan 8.360 nan 0.000 0.477 32 Q N -0.821 118.983 119.800 0.005 0.000 2.246 32 Q HA 0.110 4.451 4.340 0.002 0.000 0.202 32 Q C 0.998 177.009 176.000 0.018 0.000 0.883 32 Q CA 0.605 56.418 55.803 0.016 0.000 0.952 32 Q CB 1.368 30.122 28.738 0.026 0.000 1.078 32 Q HN 0.422 nan 8.270 nan 0.000 0.493 33 G N 0.122 108.927 108.800 0.009 0.000 2.176 33 G HA2 -0.246 3.715 3.960 0.002 0.000 0.232 33 G HA3 -0.246 3.715 3.960 0.002 0.000 0.232 33 G C 0.379 175.283 174.900 0.007 0.000 0.986 33 G CA -0.005 45.101 45.100 0.010 0.000 0.643 33 G HN 0.559 nan 8.290 nan 0.000 0.522 34 A N 0.033 122.855 122.820 0.003 0.000 2.407 34 A HA 0.647 4.968 4.320 0.002 0.000 0.248 34 A C 0.514 178.092 177.584 -0.010 0.000 1.082 34 A CA 0.849 52.886 52.037 -0.001 0.000 0.785 34 A CB 0.550 19.549 19.000 -0.002 0.000 1.020 34 A HN 0.888 nan 8.150 nan 0.000 0.489 35 Q N 2.030 121.824 119.800 -0.010 0.000 2.325 35 Q HA 0.603 4.945 4.340 0.002 0.000 0.262 35 Q C -1.522 174.466 176.000 -0.019 0.000 0.968 35 Q CA -0.393 55.401 55.803 -0.015 0.000 0.877 35 Q CB 0.664 29.396 28.738 -0.010 0.000 1.253 35 Q HN 0.713 nan 8.270 nan 0.000 0.448 36 L N 2.785 123.992 121.223 -0.027 0.000 2.332 36 L HA 0.739 5.080 4.340 0.002 0.000 0.269 36 L C -0.608 176.245 176.870 -0.029 0.000 1.016 36 L CA -1.270 53.552 54.840 -0.031 0.000 0.809 36 L CB 1.984 44.015 42.059 -0.046 0.000 1.280 36 L HN 0.397 nan 8.230 nan 0.000 0.447 37 V N 2.315 122.213 119.914 -0.027 0.000 2.709 37 V HA 0.493 4.614 4.120 0.002 0.000 0.308 37 V C -0.310 175.769 176.094 -0.025 0.000 1.062 37 V CA -0.425 61.860 62.300 -0.024 0.000 0.901 37 V CB 2.321 34.131 31.823 -0.021 0.000 1.003 37 V HN 0.486 nan 8.190 nan 0.000 0.425 38 L N 3.686 124.895 121.223 -0.023 0.000 2.330 38 L HA 0.864 5.205 4.340 0.002 0.000 0.271 38 L C 0.132 176.996 176.870 -0.010 0.000 1.013 38 L CA -0.490 54.339 54.840 -0.018 0.000 0.816 38 L CB 2.412 44.459 42.059 -0.020 0.000 1.287 38 L HN 0.789 nan 8.230 nan 0.000 0.435 39 T N -1.469 113.084 114.554 -0.001 0.000 2.893 39 T HA 0.835 5.186 4.350 0.002 0.000 0.291 39 T C -0.312 174.406 174.700 0.029 0.000 1.028 39 T CA -0.722 61.382 62.100 0.007 0.000 0.995 39 T CB 2.116 70.987 68.868 0.006 0.000 1.051 39 T HN 0.790 nan 8.240 nan 0.000 0.470 40 G N 0.335 109.163 108.800 0.047 0.000 2.612 40 G HA2 0.563 4.524 3.960 0.002 0.000 0.298 40 G HA3 0.563 4.524 3.960 0.002 0.000 0.298 40 G C -0.357 174.633 174.900 0.149 0.000 1.336 40 G CA -1.095 44.053 45.100 0.080 0.000 0.953 40 G HN 0.801 nan 8.290 nan 0.000 0.482 41 F N 0.546 120.491 119.950 -0.008 0.000 2.164 41 F HA 0.186 4.714 4.527 0.001 0.000 0.287 41 F C 1.685 177.485 175.800 -0.001 0.000 1.086 41 F CA 1.785 59.781 58.000 -0.006 0.000 1.249 41 F CB 0.698 39.677 39.000 -0.035 0.000 1.059 41 F HN 0.523 nan 8.300 nan 0.000 0.490 42 D N -1.135 118.911 120.400 -0.589 0.000 2.331 42 D HA 0.127 4.768 4.640 0.002 0.000 0.300 42 D C 0.421 176.526 176.300 -0.326 0.000 1.090 42 D CA -0.010 53.562 54.000 -0.712 0.000 0.905 42 D CB 0.401 40.398 40.800 -1.337 0.000 1.600 42 D HN -0.070 nan 8.370 nan 0.000 0.511 43 R N 1.780 122.136 120.500 -0.240 0.000 3.570 43 R HA 0.182 4.523 4.340 0.002 0.000 0.233 43 R C 0.610 176.864 176.300 -0.076 0.000 1.492 43 R CA -0.252 55.769 56.100 -0.132 0.000 1.504 43 R CB 0.477 30.714 30.300 -0.105 0.000 1.314 43 R HN 0.265 nan 8.270 nan 0.000 0.687 44 L N 0.617 121.798 121.223 -0.070 0.000 2.191 44 L HA -0.150 4.191 4.340 0.002 0.000 0.212 44 L C 2.323 179.177 176.870 -0.027 0.000 1.103 44 L CA 1.648 56.465 54.840 -0.039 0.000 0.769 44 L CB -0.716 41.320 42.059 -0.040 0.000 0.908 44 L HN 0.411 nan 8.230 nan 0.000 0.438 45 R N -0.063 120.417 120.500 -0.032 0.000 2.075 45 R HA -0.174 4.167 4.340 0.002 0.000 0.232 45 R C 2.332 178.623 176.300 -0.015 0.000 1.126 45 R CA 1.089 57.175 56.100 -0.022 0.000 0.963 45 R CB -0.191 30.094 30.300 -0.026 0.000 0.858 45 R HN 0.216 nan 8.270 nan 0.000 0.435 46 L N 0.870 122.081 121.223 -0.019 0.000 2.046 46 L HA -0.110 4.231 4.340 0.002 0.000 0.208 46 L C 1.868 178.740 176.870 0.004 0.000 1.077 46 L CA 1.738 56.572 54.840 -0.011 0.000 0.747 46 L CB -0.301 41.747 42.059 -0.018 0.000 0.896 46 L HN 0.229 nan 8.230 nan 0.000 0.432 47 I N -0.799 119.775 120.570 0.007 0.000 2.226 47 I HA -0.250 3.921 4.170 0.002 0.000 0.245 47 I C 2.576 178.715 176.117 0.037 0.000 1.100 47 I CA 0.945 62.264 61.300 0.031 0.000 1.374 47 I CB -0.488 37.530 38.000 0.031 0.000 1.057 47 I HN 0.416 nan 8.210 nan 0.000 0.413 48 Q N 0.878 120.689 119.800 0.018 0.000 2.050 48 Q HA -0.226 4.116 4.340 0.002 0.000 0.202 48 Q C 2.331 178.347 176.000 0.027 0.000 0.980 48 Q CA 1.535 57.348 55.803 0.018 0.000 0.840 48 Q CB -0.390 28.350 28.738 0.003 0.000 0.898 48 Q HN 0.367 nan 8.270 nan 0.000 0.424 49 R N 0.251 120.762 120.500 0.019 0.000 2.105 49 R HA -0.118 4.223 4.340 0.002 0.000 0.239 49 R C 2.293 178.615 176.300 0.036 0.000 1.135 49 R CA 1.106 57.218 56.100 0.019 0.000 0.967 49 R CB -0.399 29.904 30.300 0.005 0.000 0.861 49 R HN 0.271 nan 8.270 nan 0.000 0.442 50 I N 0.478 121.078 120.570 0.049 0.000 2.252 50 I HA -0.231 3.940 4.170 0.002 0.000 0.245 50 I C 2.250 178.497 176.117 0.217 0.000 1.102 50 I CA 1.845 63.194 61.300 0.081 0.000 1.385 50 I CB -0.283 37.758 38.000 0.069 0.000 1.064 50 I HN 0.274 nan 8.210 nan 0.000 0.414 51 T N -3.064 111.598 114.554 0.181 0.000 3.118 51 T HA -0.072 4.279 4.350 0.002 0.000 0.260 51 T C 1.406 176.164 174.700 0.097 0.000 1.139 51 T CA 0.605 62.802 62.100 0.161 0.000 1.085 51 T CB -0.371 68.531 68.868 0.056 0.000 0.934 51 T HN 0.173 nan 8.240 nan 0.000 0.518 52 D N 1.630 122.082 120.400 0.086 0.000 2.263 52 D HA -0.008 4.633 4.640 0.002 0.000 0.208 52 D C 2.030 178.372 176.300 0.069 0.000 0.971 52 D CA 0.679 54.711 54.000 0.053 0.000 0.867 52 D CB -0.118 40.704 40.800 0.038 0.000 0.929 52 D HN 0.292 nan 8.370 nan 0.000 0.492 53 R N -0.207 120.371 120.500 0.129 0.000 2.299 53 R HA 0.090 4.431 4.340 0.002 0.000 0.197 53 R C 0.197 176.597 176.300 0.167 0.000 0.971 53 R CA -0.162 56.032 56.100 0.156 0.000 1.030 53 R CB -0.203 30.209 30.300 0.187 0.000 0.932 53 R HN 0.041 nan 8.270 nan 0.000 0.477 54 L N 0.946 122.216 121.223 0.078 0.000 2.467 54 L HA 0.127 4.468 4.340 0.002 0.000 0.270 54 L C -1.267 175.583 176.870 -0.033 0.000 1.205 54 L CA -1.805 52.988 54.840 -0.078 0.000 0.828 54 L CB 0.508 42.453 42.059 -0.189 0.000 1.101 54 L HN -0.019 nan 8.230 nan 0.000 0.479 55 P HA -0.066 nan 4.420 nan 0.000 0.218 55 P C -0.515 176.772 177.300 -0.023 0.000 1.146 55 P CA 1.287 64.373 63.100 -0.024 0.000 0.813 55 P CB 0.302 31.983 31.700 -0.031 0.000 0.778 56 A N -2.211 120.587 122.820 -0.037 0.000 2.532 56 A HA 0.606 4.927 4.320 0.002 0.000 0.290 56 A C -0.711 176.854 177.584 -0.031 0.000 1.143 56 A CA -0.659 51.361 52.037 -0.028 0.000 0.728 56 A CB 1.042 20.025 19.000 -0.028 0.000 1.317 56 A HN -0.275 nan 8.150 nan 0.000 0.414 57 K N -0.111 120.276 120.400 -0.022 0.000 2.258 57 K HA 0.657 4.978 4.320 0.002 0.000 0.264 57 K C -0.256 176.328 176.600 -0.028 0.000 1.007 57 K CA 0.968 57.242 56.287 -0.021 0.000 0.941 57 K CB 1.134 33.626 32.500 -0.014 0.000 0.966 57 K HN 1.165 nan 8.250 nan 0.000 0.480 58 A N 3.040 125.843 122.820 -0.028 0.000 2.465 58 A HA 0.451 4.772 4.320 0.002 0.000 0.292 58 A C -2.685 174.885 177.584 -0.024 0.000 1.041 58 A CA -1.476 50.542 52.037 -0.030 0.000 0.718 58 A CB 0.779 19.752 19.000 -0.044 0.000 1.266 58 A HN 0.524 nan 8.150 nan 0.000 0.403 59 P HA 0.338 nan 4.420 nan 0.000 0.268 59 P C -0.812 176.476 177.300 -0.020 0.000 1.205 59 P CA -0.071 63.017 63.100 -0.019 0.000 0.771 59 P CB 0.852 32.541 31.700 -0.019 0.000 0.858 60 L N 4.177 125.389 121.223 -0.018 0.000 2.313 60 L HA 0.432 4.773 4.340 0.002 0.000 0.283 60 L C -0.973 175.883 176.870 -0.024 0.000 1.013 60 L CA -0.426 54.404 54.840 -0.017 0.000 0.816 60 L CB 0.726 42.779 42.059 -0.010 0.000 1.236 60 L HN 0.221 nan 8.230 nan 0.000 0.419 61 L N 3.799 125.007 121.223 -0.026 0.000 2.342 61 L HA 0.575 4.916 4.340 0.002 0.000 0.271 61 L C -0.107 176.736 176.870 -0.045 0.000 1.008 61 L CA -0.739 54.076 54.840 -0.042 0.000 0.818 61 L CB 1.883 43.918 42.059 -0.041 0.000 1.296 61 L HN 0.610 nan 8.230 nan 0.000 0.427 62 E N 2.531 122.679 120.200 -0.087 0.000 2.331 62 E HA 0.479 4.830 4.350 0.002 0.000 0.272 62 E C -1.504 175.036 176.600 -0.099 0.000 1.036 62 E CA -0.619 55.726 56.400 -0.092 0.000 0.864 62 E CB 1.481 31.085 29.700 -0.159 0.000 1.035 62 E HN 0.418 nan 8.360 nan 0.000 0.408 63 L N 4.606 125.877 121.223 0.080 0.000 2.661 63 L HA 0.298 4.639 4.340 0.002 0.000 0.263 63 L C -1.961 175.098 176.870 0.315 0.000 0.956 63 L CA -0.492 54.470 54.840 0.203 0.000 0.918 63 L CB 1.867 43.978 42.059 0.086 0.000 1.280 63 L HN 0.503 nan 8.230 nan 0.000 0.416 64 D N 3.570 124.273 120.400 0.505 0.000 2.427 64 D HA 0.219 4.860 4.640 0.002 0.000 0.226 64 D C 1.209 177.468 176.300 -0.067 0.000 1.076 64 D CA -0.070 54.025 54.000 0.159 0.000 0.849 64 D CB 1.678 42.574 40.800 0.160 0.000 1.052 64 D HN 0.448 nan 8.370 nan 0.000 0.515 65 V N 2.048 121.864 119.914 -0.163 0.000 3.026 65 V HA -0.171 3.950 4.120 0.002 0.000 0.265 65 V C 1.331 177.315 176.094 -0.183 0.000 1.121 65 V CA 1.314 63.546 62.300 -0.114 0.000 1.142 65 V CB -0.748 31.029 31.823 -0.077 0.000 0.730 65 V HN 0.534 nan 8.190 nan 0.000 0.503 66 Q N 0.728 120.328 119.800 -0.333 0.000 2.403 66 Q HA 0.161 4.502 4.340 0.002 0.000 0.203 66 Q C 0.581 176.486 176.000 -0.159 0.000 0.932 66 Q CA -0.041 55.528 55.803 -0.391 0.000 0.945 66 Q CB 0.018 28.482 28.738 -0.456 0.000 1.045 66 Q HN 0.691 nan 8.270 nan 0.000 0.511 67 N N 1.236 119.823 118.700 -0.188 0.000 2.462 67 N HA -0.003 4.738 4.740 0.002 0.000 0.242 67 N C 0.259 175.713 175.510 -0.093 0.000 1.010 67 N CA 0.188 53.097 53.050 -0.234 0.000 0.939 67 N CB 1.444 39.522 38.487 -0.683 0.000 1.127 67 N HN -0.032 nan 8.380 nan 0.000 0.509 68 E N 2.292 122.479 120.200 -0.020 0.000 2.160 68 E HA -0.203 4.148 4.350 0.002 0.000 0.195 68 E C 1.338 177.965 176.600 0.046 0.000 0.991 68 E CA 1.266 57.687 56.400 0.035 0.000 0.810 68 E CB 0.144 29.867 29.700 0.039 0.000 0.742 68 E HN 0.768 nan 8.360 nan 0.000 0.466 69 E N -0.994 119.229 120.200 0.038 0.000 2.072 69 E HA -0.228 4.123 4.350 0.002 0.000 0.191 69 E C 1.598 178.300 176.600 0.170 0.000 0.985 69 E CA 0.956 57.409 56.400 0.088 0.000 0.801 69 E CB -0.090 29.663 29.700 0.089 0.000 0.750 69 E HN 0.376 nan 8.360 nan 0.000 0.452 70 H N 0.667 119.751 119.070 0.023 0.000 2.321 70 H HA -0.092 4.465 4.556 0.002 0.000 0.300 70 H C 2.175 177.512 175.328 0.016 0.000 1.087 70 H CA 1.371 57.431 56.048 0.020 0.000 1.319 70 H CB -0.381 29.396 29.762 0.025 0.000 1.379 70 H HN 0.176 nan 8.280 nan 0.000 0.501 71 L N -0.440 120.879 121.223 0.158 0.000 2.017 71 L HA -0.138 4.203 4.340 0.002 0.000 0.208 71 L C 2.673 179.579 176.870 0.061 0.000 1.073 71 L CA 1.068 55.961 54.840 0.089 0.000 0.745 71 L CB -0.525 41.581 42.059 0.079 0.000 0.894 71 L HN 0.271 nan 8.230 nan 0.000 0.432 72 A N -0.340 122.518 122.820 0.064 0.000 1.972 72 A HA -0.189 4.132 4.320 0.002 0.000 0.219 72 A C 2.369 179.975 177.584 0.037 0.000 1.169 72 A CA 1.968 54.032 52.037 0.045 0.000 0.635 72 A CB -0.490 18.537 19.000 0.046 0.000 0.810 72 A HN 0.528 nan 8.150 nan 0.000 0.446 73 S N -1.494 114.233 115.700 0.045 0.000 2.540 73 S HA 0.146 4.617 4.470 0.002 0.000 0.218 73 S C 1.517 176.124 174.600 0.011 0.000 0.977 73 S CA 0.467 58.683 58.200 0.026 0.000 0.918 73 S CB -0.231 62.984 63.200 0.025 0.000 0.806 73 S HN 0.292 nan 8.310 nan 0.000 0.496 74 L N 2.502 123.736 121.223 0.017 0.000 2.012 74 L HA 0.065 4.407 4.340 0.002 0.000 0.210 74 L C 2.676 179.540 176.870 -0.010 0.000 1.073 74 L CA 2.064 56.905 54.840 0.002 0.000 0.748 74 L CB -1.159 40.906 42.059 0.010 0.000 0.891 74 L HN 0.384 nan 8.230 nan 0.000 0.431 75 A N -0.736 122.078 122.820 -0.010 0.000 1.902 75 A HA -0.104 4.217 4.320 0.002 0.000 0.217 75 A C 2.336 179.912 177.584 -0.013 0.000 1.181 75 A CA 1.646 53.672 52.037 -0.017 0.000 0.623 75 A CB -1.585 17.404 19.000 -0.019 0.000 0.818 75 A HN 0.548 nan 8.150 nan 0.000 0.443 76 G N -0.625 108.171 108.800 -0.007 0.000 2.418 76 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 76 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 76 G C 1.760 176.653 174.900 -0.011 0.000 1.158 76 G CA 0.822 45.918 45.100 -0.006 0.000 0.771 76 G HN 0.577 nan 8.290 nan 0.000 0.545 77 R N -0.210 120.281 120.500 -0.015 0.000 2.092 77 R HA 0.013 4.354 4.340 0.002 0.000 0.231 77 R C 2.605 178.893 176.300 -0.021 0.000 1.119 77 R CA 0.991 57.078 56.100 -0.021 0.000 0.970 77 R CB -0.441 29.841 30.300 -0.031 0.000 0.864 77 R HN 0.307 nan 8.270 nan 0.000 0.440 78 V N 0.565 120.467 119.914 -0.020 0.000 2.358 78 V HA -0.209 3.912 4.120 0.002 0.000 0.246 78 V C 2.124 178.208 176.094 -0.017 0.000 1.047 78 V CA 2.105 64.393 62.300 -0.020 0.000 1.035 78 V CB -0.535 31.274 31.823 -0.023 0.000 0.658 78 V HN 0.372 nan 8.190 nan 0.000 0.452 79 T N -0.433 114.113 114.554 -0.015 0.000 2.746 79 T HA -0.255 4.096 4.350 0.002 0.000 0.267 79 T C 1.858 176.551 174.700 -0.011 0.000 1.039 79 T CA 1.862 63.955 62.100 -0.011 0.000 1.142 79 T CB -0.212 68.651 68.868 -0.009 0.000 0.866 79 T HN 0.646 nan 8.240 nan 0.000 0.444 80 E N 0.951 121.144 120.200 -0.011 0.000 2.058 80 E HA -0.147 4.204 4.350 0.002 0.000 0.194 80 E C 2.392 178.984 176.600 -0.012 0.000 0.997 80 E CA 1.098 57.491 56.400 -0.011 0.000 0.801 80 E CB -0.234 29.459 29.700 -0.012 0.000 0.746 80 E HN 0.481 nan 8.360 nan 0.000 0.450 81 A N 1.233 124.044 122.820 -0.015 0.000 1.933 81 A HA -0.131 4.190 4.320 0.002 0.000 0.218 81 A C 2.171 179.747 177.584 -0.013 0.000 1.175 81 A CA 1.549 53.577 52.037 -0.015 0.000 0.628 81 A CB -0.686 18.303 19.000 -0.018 0.000 0.814 81 A HN 0.553 nan 8.150 nan 0.000 0.444 82 I N -4.644 115.918 120.570 -0.013 0.000 3.860 82 I HA 0.502 4.673 4.170 0.002 0.000 0.319 82 I C 0.826 176.938 176.117 -0.009 0.000 1.279 82 I CA 0.311 61.605 61.300 -0.011 0.000 1.220 82 I CB -0.253 37.740 38.000 -0.012 0.000 1.027 82 I HN 0.393 nan 8.210 nan 0.000 0.428 83 G N 2.071 110.866 108.800 -0.008 0.000 3.190 83 G HA2 0.119 4.080 3.960 0.002 0.000 0.686 83 G HA3 0.119 4.080 3.960 0.002 0.000 0.686 83 G C -0.060 174.837 174.900 -0.005 0.000 1.033 83 G CA -0.572 44.525 45.100 -0.006 0.000 0.797 83 G HN 0.829 nan 8.290 nan 0.000 0.567 84 A N 1.074 123.892 122.820 -0.004 0.000 2.587 84 A HA 0.602 4.923 4.320 0.002 0.000 0.235 84 A C 2.178 179.761 177.584 -0.001 0.000 1.044 84 A CA 2.560 54.596 52.037 -0.002 0.000 0.754 84 A CB -0.032 18.967 19.000 -0.001 0.000 0.968 84 A HN 3.013 nan 8.150 nan 0.000 0.509 85 G N 1.956 110.756 108.800 0.000 0.000 2.217 85 G HA2 -0.223 3.738 3.960 0.002 0.000 0.246 85 G HA3 -0.223 3.738 3.960 0.002 0.000 0.246 85 G C 0.136 175.036 174.900 0.001 0.000 0.990 85 G CA 0.276 45.377 45.100 0.001 0.000 0.627 85 G HN 0.892 nan 8.290 nan 0.000 0.522 86 N N 0.567 119.267 118.700 -0.001 0.000 2.417 86 N HA 0.625 5.366 4.740 0.002 0.000 0.300 86 N C -0.169 175.338 175.510 -0.004 0.000 1.102 86 N CA -0.138 52.910 53.050 -0.002 0.000 0.886 86 N CB 1.602 40.087 38.487 -0.004 0.000 1.203 86 N HN 0.368 nan 8.380 nan 0.000 0.496 87 K N 0.646 121.043 120.400 -0.004 0.000 2.352 87 K HA 0.540 4.861 4.320 0.002 0.000 0.240 87 K C -0.344 176.249 176.600 -0.012 0.000 1.017 87 K CA -0.751 55.531 56.287 -0.008 0.000 0.851 87 K CB 1.858 34.357 32.500 -0.002 0.000 1.261 87 K HN 0.249 nan 8.250 nan 0.000 0.451 88 L N 1.262 122.473 121.223 -0.020 0.000 2.436 88 L HA 0.123 4.464 4.340 0.002 0.000 0.265 88 L C 0.658 177.516 176.870 -0.019 0.000 1.168 88 L CA 0.071 54.898 54.840 -0.022 0.000 0.815 88 L CB 0.464 42.504 42.059 -0.032 0.000 1.109 88 L HN 0.671 nan 8.230 nan 0.000 0.462 89 D N 0.837 121.229 120.400 -0.013 0.000 2.423 89 D HA 0.188 4.829 4.640 0.002 0.000 0.208 89 D C 0.519 176.814 176.300 -0.007 0.000 1.068 89 D CA 0.356 54.351 54.000 -0.009 0.000 0.860 89 D CB 1.478 42.277 40.800 -0.003 0.000 0.992 89 D HN 0.671 nan 8.370 nan 0.000 0.504 90 G N 0.234 109.029 108.800 -0.008 0.000 2.718 90 G HA2 0.505 4.466 3.960 0.002 0.000 0.295 90 G HA3 0.505 4.466 3.960 0.002 0.000 0.295 90 G C -1.508 173.388 174.900 -0.006 0.000 1.421 90 G CA -0.334 44.765 45.100 -0.001 0.000 0.902 90 G HN -0.078 nan 8.290 nan 0.000 0.501 91 V N 0.704 120.618 119.914 0.001 0.000 2.623 91 V HA 0.570 4.691 4.120 0.002 0.000 0.304 91 V C -0.581 175.542 176.094 0.048 0.000 1.054 91 V CA -0.732 61.570 62.300 0.003 0.000 0.882 91 V CB 1.900 33.702 31.823 -0.034 0.000 1.002 91 V HN 0.663 nan 8.190 nan 0.000 0.424 92 V N 4.208 124.160 119.914 0.062 0.000 2.378 92 V HA 0.410 4.531 4.120 0.002 0.000 0.288 92 V C -0.336 175.844 176.094 0.144 0.000 1.016 92 V CA -0.581 61.784 62.300 0.107 0.000 0.840 92 V CB 1.416 33.284 31.823 0.074 0.000 0.994 92 V HN 0.906 nan 8.190 nan 0.000 0.431 93 H N 4.927 124.069 119.070 0.120 0.000 2.594 93 H HA 0.666 5.223 4.556 0.002 0.000 0.304 93 H C -0.220 175.182 175.328 0.123 0.000 1.068 93 H CA -0.157 55.976 56.048 0.141 0.000 1.308 93 H CB 1.769 31.709 29.762 0.296 0.000 1.409 93 H HN 0.689 nan 8.280 nan 0.000 0.460 94 A N 6.958 129.769 122.820 -0.015 0.000 3.234 94 A HA 0.269 4.590 4.320 0.002 0.000 0.247 94 A C -0.534 177.032 177.584 -0.029 0.000 0.938 94 A CA -0.485 51.591 52.037 0.066 0.000 1.039 94 A CB -0.580 18.468 19.000 0.080 0.000 1.197 94 A HN 0.636 nan 8.150 nan 0.000 0.498 95 I N -2.135 118.326 120.570 -0.182 0.000 2.569 95 I HA 0.991 5.162 4.170 0.002 0.000 0.296 95 I C -0.166 175.999 176.117 0.080 0.000 1.028 95 I CA -0.424 60.805 61.300 -0.120 0.000 1.082 95 I CB 2.315 40.144 38.000 -0.285 0.000 1.264 95 I HN 0.316 nan 8.210 nan 0.000 0.429 96 G N 4.804 113.679 108.800 0.125 0.000 2.667 96 G HA2 0.652 4.613 3.960 0.002 0.000 0.294 96 G HA3 0.652 4.613 3.960 0.002 0.000 0.294 96 G C -2.123 172.949 174.900 0.286 0.000 1.467 96 G CA -0.614 44.606 45.100 0.199 0.000 0.852 96 G HN 0.960 nan 8.290 nan 0.000 0.521 97 F N 0.968 120.965 119.950 0.079 0.000 2.704 97 F HA 0.735 5.262 4.527 -0.000 0.000 0.312 97 F C -1.783 174.068 175.800 0.084 0.000 1.108 97 F CA -0.981 57.061 58.000 0.071 0.000 1.005 97 F CB 2.204 41.215 39.000 0.018 0.000 1.277 97 F HN 0.698 nan 8.300 nan 0.000 0.445 98 M N 7.348 126.463 119.600 -0.808 0.000 2.277 98 M HA 0.579 5.060 4.480 0.002 0.000 0.282 98 M C -2.868 172.876 176.300 -0.926 0.000 1.074 98 M CA -2.132 52.822 55.300 -0.577 0.000 0.954 98 M CB 2.053 34.573 32.600 -0.134 0.000 1.672 98 M HN 0.252 nan 8.290 nan 0.000 0.471 99 P HA 0.108 nan 4.420 nan 0.000 0.269 99 P C -0.100 177.078 177.300 -0.203 0.000 1.211 99 P CA 0.081 62.994 63.100 -0.312 0.000 0.781 99 P CB 0.482 32.140 31.700 -0.071 0.000 0.877 100 Q N 0.513 120.250 119.800 -0.106 0.000 2.181 100 Q HA -0.160 4.181 4.340 0.002 0.000 0.205 100 Q C 1.729 177.718 176.000 -0.019 0.000 0.980 100 Q CA 2.114 57.884 55.803 -0.054 0.000 0.862 100 Q CB -0.847 27.882 28.738 -0.015 0.000 0.905 100 Q HN 0.655 nan 8.270 nan 0.000 0.429 101 T N -2.229 112.315 114.554 -0.016 0.000 2.929 101 T HA -0.080 4.271 4.350 0.002 0.000 0.271 101 T C 1.700 176.428 174.700 0.045 0.000 1.085 101 T CA 1.129 63.233 62.100 0.006 0.000 1.125 101 T CB -0.309 68.545 68.868 -0.023 0.000 0.874 101 T HN 0.366 nan 8.240 nan 0.000 0.494 102 G N 0.028 108.852 108.800 0.040 0.000 3.042 102 G HA2 0.544 4.505 3.960 0.002 0.000 0.212 102 G HA3 0.544 4.505 3.960 0.002 0.000 0.212 102 G C 0.248 175.310 174.900 0.270 0.000 1.166 102 G CA -0.403 44.819 45.100 0.203 0.000 0.767 102 G HN 0.456 nan 8.290 nan 0.000 0.546 103 M N -1.637 118.038 119.600 0.125 0.000 2.716 103 M HA 0.566 5.047 4.480 0.002 0.000 0.278 103 M C 0.598 176.914 176.300 0.027 0.000 1.281 103 M CA 0.043 55.391 55.300 0.080 0.000 0.814 103 M CB 2.201 34.813 32.600 0.021 0.000 1.719 103 M HN 0.316 nan 8.290 nan 0.000 0.457 104 G N 0.679 109.461 108.800 -0.030 0.000 2.512 104 G HA2 -0.239 3.722 3.960 0.002 0.000 0.240 104 G HA3 -0.239 3.722 3.960 0.002 0.000 0.240 104 G C -0.123 174.768 174.900 -0.016 0.000 1.246 104 G CA 0.121 45.193 45.100 -0.046 0.000 0.919 104 G HN 0.679 nan 8.290 nan 0.000 0.577 105 I N 2.536 123.100 120.570 -0.009 0.000 3.226 105 I HA 0.152 4.323 4.170 0.002 0.000 0.277 105 I C 1.363 177.497 176.117 0.029 0.000 1.243 105 I CA -0.020 61.281 61.300 0.003 0.000 1.459 105 I CB -0.549 37.449 38.000 -0.003 0.000 1.093 105 I HN 0.549 nan 8.210 nan 0.000 0.453 106 N N 2.669 121.392 118.700 0.039 0.000 2.411 106 N HA -0.027 4.714 4.740 0.002 0.000 0.261 106 N C -2.281 173.285 175.510 0.094 0.000 1.248 106 N CA -0.974 52.112 53.050 0.060 0.000 0.885 106 N CB 0.612 39.134 38.487 0.059 0.000 1.062 106 N HN -0.020 nan 8.380 nan 0.000 0.471 107 P HA -0.064 nan 4.420 nan 0.000 0.264 107 P C 0.462 177.881 177.300 0.199 0.000 1.183 107 P CA -0.044 63.129 63.100 0.122 0.000 0.763 107 P CB 0.255 32.029 31.700 0.124 0.000 0.807 108 F N 3.499 123.463 119.950 0.025 0.000 2.115 108 F HA -0.266 4.262 4.527 0.003 0.000 0.300 108 F C 1.599 177.645 175.800 0.409 0.000 1.092 108 F CA 1.808 59.868 58.000 0.101 0.000 1.245 108 F CB -0.480 38.378 39.000 -0.237 0.000 0.995 108 F HN 0.187 nan 8.300 nan 0.000 0.481 109 F N 0.511 120.624 119.950 0.272 0.000 2.451 109 F HA -0.086 4.441 4.527 0.001 0.000 0.299 109 F C 2.019 177.879 175.800 0.099 0.000 1.101 109 F CA 0.917 59.025 58.000 0.178 0.000 1.436 109 F CB -1.058 38.050 39.000 0.180 0.000 1.074 109 F HN 0.017 nan 8.300 nan 0.000 0.553 110 D N -0.085 120.476 120.400 0.269 0.000 2.340 110 D HA 0.129 4.770 4.640 0.002 0.000 0.220 110 D C 0.959 177.296 176.300 0.063 0.000 1.039 110 D CA 0.236 54.322 54.000 0.143 0.000 0.866 110 D CB -0.184 40.688 40.800 0.121 0.000 0.913 110 D HN 0.048 nan 8.370 nan 0.000 0.523 111 A N 2.152 124.995 122.820 0.038 0.000 2.451 111 A HA 0.383 4.704 4.320 0.002 0.000 0.266 111 A C -2.174 175.283 177.584 -0.211 0.000 1.119 111 A CA -0.923 51.036 52.037 -0.131 0.000 0.786 111 A CB 0.043 18.833 19.000 -0.350 0.000 1.061 111 A HN -0.077 nan 8.150 nan 0.000 0.503 112 P HA 0.085 nan 4.420 nan 0.000 0.275 112 P C 0.378 177.561 177.300 -0.194 0.000 1.228 112 P CA -0.234 62.791 63.100 -0.124 0.000 0.786 112 P CB 0.346 31.999 31.700 -0.079 0.000 0.927 113 Y N 2.732 122.890 120.300 -0.236 0.000 2.256 113 Y HA -0.233 4.318 4.550 0.002 0.000 0.288 113 Y C 2.270 178.048 175.900 -0.203 0.000 1.155 113 Y CA 2.031 59.972 58.100 -0.265 0.000 1.203 113 Y CB -0.982 37.365 38.460 -0.190 0.000 0.980 113 Y HN 0.433 nan 8.280 nan 0.000 0.530 114 A N -0.186 122.471 122.820 -0.272 0.000 1.933 114 A HA -0.184 4.137 4.320 0.002 0.000 0.218 114 A C 1.955 179.368 177.584 -0.284 0.000 1.175 114 A CA 1.998 53.872 52.037 -0.271 0.000 0.628 114 A CB -0.654 18.280 19.000 -0.111 0.000 0.814 114 A HN 0.487 nan 8.150 nan 0.000 0.444 115 D N -0.368 119.880 120.400 -0.254 0.000 2.103 115 D HA -0.066 4.575 4.640 0.002 0.000 0.199 115 D C 2.132 178.269 176.300 -0.271 0.000 0.978 115 D CA 1.336 55.220 54.000 -0.194 0.000 0.829 115 D CB -0.559 40.146 40.800 -0.158 0.000 0.981 115 D HN 0.184 nan 8.370 nan 0.000 0.464 116 V N 0.858 120.500 119.914 -0.454 0.000 2.282 116 V HA -0.254 3.867 4.120 0.002 0.000 0.249 116 V C 2.590 178.445 176.094 -0.398 0.000 1.057 116 V CA 2.014 64.019 62.300 -0.491 0.000 1.032 116 V CB -0.668 30.669 31.823 -0.809 0.000 0.645 116 V HN 0.195 nan 8.190 nan 0.000 0.447 117 S N -0.768 114.521 115.700 -0.685 0.000 2.382 117 S HA -0.276 4.195 4.470 0.002 0.000 0.228 117 S C 2.121 176.608 174.600 -0.187 0.000 1.027 117 S CA 2.166 60.043 58.200 -0.538 0.000 0.991 117 S CB -0.277 62.457 63.200 -0.776 0.000 0.823 117 S HN 0.654 nan 8.310 nan 0.000 0.469 118 K N 0.143 120.466 120.400 -0.129 0.000 2.057 118 K HA -0.032 4.289 4.320 0.002 0.000 0.206 118 K C 2.171 178.843 176.600 0.119 0.000 1.050 118 K CA 1.421 57.729 56.287 0.035 0.000 0.935 118 K CB -0.881 31.659 32.500 0.066 0.000 0.715 118 K HN 0.407 nan 8.250 nan 0.000 0.439 119 G N 1.418 110.268 108.800 0.084 0.000 2.418 119 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 119 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 119 G C 1.507 176.493 174.900 0.143 0.000 1.158 119 G CA 0.972 46.152 45.100 0.132 0.000 0.771 119 G HN 0.291 nan 8.290 nan 0.000 0.545 120 I N -0.150 120.481 120.570 0.102 0.000 2.394 120 I HA -0.137 4.034 4.170 0.002 0.000 0.251 120 I C 2.536 178.775 176.117 0.204 0.000 1.136 120 I CA 0.920 62.303 61.300 0.138 0.000 1.425 120 I CB -0.305 37.760 38.000 0.108 0.000 1.079 120 I HN 0.164 nan 8.210 nan 0.000 0.425 121 H N 1.666 120.768 119.070 0.052 0.000 2.293 121 H HA -0.137 4.420 4.556 0.001 0.000 0.300 121 H C 2.156 177.568 175.328 0.139 0.000 1.082 121 H CA 1.947 58.033 56.048 0.064 0.000 1.308 121 H CB -0.241 29.498 29.762 -0.037 0.000 1.375 121 H HN 0.240 nan 8.280 nan 0.000 0.495 122 I N -0.448 120.231 120.570 0.182 0.000 2.286 122 I HA -0.188 3.983 4.170 0.002 0.000 0.245 122 I C 2.391 178.623 176.117 0.192 0.000 1.104 122 I CA 1.327 62.675 61.300 0.080 0.000 1.397 122 I CB -0.137 37.872 38.000 0.015 0.000 1.072 122 I HN 0.122 nan 8.210 nan 0.000 0.417 123 S N -0.084 115.743 115.700 0.212 0.000 2.470 123 S HA 0.160 4.631 4.470 0.002 0.000 0.225 123 S C 1.643 176.349 174.600 0.176 0.000 1.006 123 S CA 0.914 59.239 58.200 0.209 0.000 0.934 123 S CB 0.298 63.593 63.200 0.159 0.000 0.778 123 S HN 0.527 nan 8.310 nan 0.000 0.517 124 A N -0.354 122.577 122.820 0.185 0.000 1.935 124 A HA 0.346 4.667 4.320 0.002 0.000 0.202 124 A C 1.585 179.284 177.584 0.190 0.000 1.772 124 A CA -0.054 52.063 52.037 0.134 0.000 1.013 124 A CB -0.961 18.108 19.000 0.115 0.000 1.077 124 A HN 0.360 nan 8.150 nan 0.000 0.565 125 Y N 2.461 122.838 120.300 0.128 0.000 2.165 125 Y HA -0.252 4.299 4.550 0.002 0.000 0.286 125 Y C 2.773 178.769 175.900 0.160 0.000 1.155 125 Y CA 2.523 60.695 58.100 0.119 0.000 1.164 125 Y CB -0.085 38.430 38.460 0.092 0.000 0.978 125 Y HN 0.412 nan 8.280 nan 0.000 0.513 126 S N -0.964 114.949 115.700 0.357 0.000 2.440 126 S HA -0.314 4.157 4.470 0.002 0.000 0.238 126 S C 1.860 176.559 174.600 0.164 0.000 1.010 126 S CA 1.279 59.638 58.200 0.265 0.000 0.972 126 S CB -1.278 62.113 63.200 0.319 0.000 0.774 126 S HN 0.674 nan 8.310 nan 0.000 0.501 127 Y N 2.399 122.640 120.300 -0.098 0.000 2.242 127 Y HA 0.089 4.640 4.550 0.001 0.000 0.291 127 Y C 2.613 178.408 175.900 -0.175 0.000 1.137 127 Y CA 0.766 58.687 58.100 -0.299 0.000 1.181 127 Y CB -0.900 37.290 38.460 -0.451 0.000 0.989 127 Y HN 0.354 nan 8.280 nan 0.000 0.527 128 A N -1.102 121.618 122.820 -0.168 0.000 1.930 128 A HA -0.130 4.191 4.320 0.002 0.000 0.217 128 A C 2.406 179.806 177.584 -0.306 0.000 1.175 128 A CA 1.743 53.617 52.037 -0.271 0.000 0.627 128 A CB -1.034 17.761 19.000 -0.342 0.000 0.815 128 A HN 0.453 nan 8.150 nan 0.000 0.443 129 S N -0.167 115.337 115.700 -0.327 0.000 2.359 129 S HA -0.194 4.277 4.470 0.002 0.000 0.224 129 S C 2.063 176.602 174.600 -0.102 0.000 1.035 129 S CA 1.878 59.977 58.200 -0.168 0.000 1.018 129 S CB -0.419 62.777 63.200 -0.007 0.000 0.876 129 S HN 0.576 nan 8.310 nan 0.000 0.448 130 M N 0.932 120.477 119.600 -0.092 0.000 2.132 130 M HA -0.084 4.397 4.480 0.002 0.000 0.263 130 M C 2.545 178.745 176.300 -0.167 0.000 1.065 130 M CA 1.408 56.657 55.300 -0.087 0.000 1.122 130 M CB -0.638 31.951 32.600 -0.018 0.000 1.365 130 M HN 0.409 nan 8.290 nan 0.000 0.411 131 A N 0.498 123.156 122.820 -0.270 0.000 1.933 131 A HA -0.202 4.119 4.320 0.002 0.000 0.218 131 A C 2.170 179.630 177.584 -0.207 0.000 1.175 131 A CA 1.919 53.789 52.037 -0.279 0.000 0.628 131 A CB -0.672 18.123 19.000 -0.342 0.000 0.814 131 A HN 0.463 nan 8.150 nan 0.000 0.444 132 K N -0.204 120.097 120.400 -0.164 0.000 2.032 132 K HA -0.126 4.195 4.320 0.002 0.000 0.209 132 K C 2.130 178.671 176.600 -0.099 0.000 1.048 132 K CA 1.379 57.598 56.287 -0.112 0.000 0.927 132 K CB -0.353 32.098 32.500 -0.081 0.000 0.712 132 K HN 0.351 nan 8.250 nan 0.000 0.441 133 A N 0.937 123.705 122.820 -0.086 0.000 1.930 133 A HA -0.065 4.256 4.320 0.002 0.000 0.217 133 A C 2.013 179.546 177.584 -0.086 0.000 1.175 133 A CA 1.227 53.227 52.037 -0.061 0.000 0.627 133 A CB -0.302 18.676 19.000 -0.036 0.000 0.815 133 A HN 0.346 nan 8.150 nan 0.000 0.443 134 L N -1.211 119.938 121.223 -0.124 0.000 2.463 134 L HA 0.149 4.490 4.340 0.002 0.000 0.219 134 L C 2.160 178.905 176.870 -0.209 0.000 1.088 134 L CA -0.002 54.757 54.840 -0.136 0.000 0.849 134 L CB -0.251 41.739 42.059 -0.116 0.000 1.012 134 L HN 0.276 nan 8.230 nan 0.000 0.468 135 L N 0.671 121.698 121.223 -0.327 0.000 2.079 135 L HA -0.164 4.177 4.340 0.002 0.000 0.210 135 L C -0.313 176.202 176.870 -0.593 0.000 1.081 135 L CA 1.528 56.001 54.840 -0.612 0.000 0.752 135 L CB -1.435 40.043 42.059 -0.968 0.000 0.896 135 L HN 0.218 nan 8.230 nan 0.000 0.433 136 P HA -0.147 nan 4.420 nan 0.000 0.221 136 P C 0.965 178.245 177.300 -0.032 0.000 1.145 136 P CA 1.320 64.380 63.100 -0.065 0.000 0.795 136 P CB -0.080 31.619 31.700 -0.003 0.000 0.775 137 I N -6.718 113.804 120.570 -0.079 0.000 3.654 137 I HA 0.370 4.541 4.170 0.002 0.000 0.337 137 I C 0.043 176.128 176.117 -0.054 0.000 1.568 137 I CA -0.240 61.034 61.300 -0.043 0.000 1.115 137 I CB -0.312 37.667 38.000 -0.036 0.000 1.300 137 I HN -0.271 nan 8.210 nan 0.000 0.471 138 M N 1.169 120.724 119.600 -0.076 0.000 2.508 138 M HA 0.452 4.933 4.480 0.002 0.000 0.327 138 M C -0.487 175.812 176.300 -0.003 0.000 1.160 138 M CA -0.547 54.719 55.300 -0.058 0.000 0.980 138 M CB 1.697 34.233 32.600 -0.107 0.000 1.693 138 M HN 0.112 nan 8.290 nan 0.000 0.452 139 N N 2.150 120.852 118.700 0.004 0.000 2.513 139 N HA 0.407 5.148 4.740 0.002 0.000 0.274 139 N C -2.517 173.011 175.510 0.030 0.000 1.189 139 N CA -1.306 51.757 53.050 0.021 0.000 0.975 139 N CB 0.328 38.820 38.487 0.008 0.000 1.157 139 N HN 0.246 nan 8.380 nan 0.000 0.465 140 P HA 0.074 nan 4.420 nan 0.000 0.267 140 P C 0.732 178.038 177.300 0.011 0.000 1.200 140 P CA 0.638 63.758 63.100 0.033 0.000 0.772 140 P CB 0.397 32.109 31.700 0.020 0.000 0.855 141 G N 1.166 109.970 108.800 0.007 0.000 2.176 141 G HA2 -0.164 3.797 3.960 0.002 0.000 0.253 141 G HA3 -0.164 3.797 3.960 0.002 0.000 0.253 141 G C 0.652 175.547 174.900 -0.008 0.000 0.979 141 G CA -0.141 44.953 45.100 -0.011 0.000 0.641 141 G HN 0.891 nan 8.290 nan 0.000 0.530 142 G N -0.610 108.191 108.800 0.002 0.000 2.651 142 G HA2 0.570 4.531 3.960 0.002 0.000 0.260 142 G HA3 0.570 4.531 3.960 0.002 0.000 0.260 142 G C 0.064 174.965 174.900 0.001 0.000 1.216 142 G CA 0.873 45.971 45.100 -0.002 0.000 0.913 142 G HN 1.396 nan 8.290 nan 0.000 0.535 143 S N -0.872 114.829 115.700 0.002 0.000 2.614 143 S HA 0.547 5.018 4.470 0.002 0.000 0.275 143 S C -0.763 173.847 174.600 0.017 0.000 1.161 143 S CA -0.750 57.459 58.200 0.015 0.000 0.969 143 S CB 0.684 63.899 63.200 0.024 0.000 1.059 143 S HN 0.451 nan 8.310 nan 0.000 0.482 144 I N 4.365 124.951 120.570 0.027 0.000 2.377 144 I HA 0.589 4.760 4.170 0.002 0.000 0.293 144 I C -0.821 175.377 176.117 0.135 0.000 0.987 144 I CA -0.898 60.426 61.300 0.039 0.000 1.185 144 I CB 1.947 39.924 38.000 -0.038 0.000 1.341 144 I HN 0.324 nan 8.210 nan 0.000 0.455 145 V N 4.507 124.523 119.914 0.170 0.000 2.709 145 V HA 0.756 4.877 4.120 0.002 0.000 0.308 145 V C 0.198 176.443 176.094 0.251 0.000 1.062 145 V CA -0.508 61.895 62.300 0.172 0.000 0.901 145 V CB 1.890 33.773 31.823 0.100 0.000 1.003 145 V HN 0.904 nan 8.190 nan 0.000 0.425 146 G N 3.564 112.449 108.800 0.141 0.000 2.481 146 G HA2 0.680 4.641 3.960 0.002 0.000 0.315 146 G HA3 0.680 4.641 3.960 0.002 0.000 0.315 146 G C -0.916 173.977 174.900 -0.011 0.000 1.231 146 G CA -0.862 44.289 45.100 0.085 0.000 0.968 146 G HN 0.373 nan 8.290 nan 0.000 0.482 147 M N 1.617 121.260 119.600 0.072 0.000 2.180 147 M HA 0.405 4.886 4.480 0.002 0.000 0.358 147 M C -0.713 175.568 176.300 -0.030 0.000 1.233 147 M CA -0.729 54.595 55.300 0.040 0.000 1.114 147 M CB 1.091 33.755 32.600 0.106 0.000 1.594 147 M HN 0.638 nan 8.290 nan 0.000 0.467 148 D N 2.504 122.862 120.400 -0.071 0.000 2.531 148 D HA 0.749 5.390 4.640 0.002 0.000 0.244 148 D C -1.710 174.570 176.300 -0.033 0.000 1.090 148 D CA -0.289 53.623 54.000 -0.147 0.000 0.989 148 D CB 1.767 42.429 40.800 -0.230 0.000 1.433 148 D HN 0.399 nan 8.370 nan 0.000 0.492 149 F N -0.484 119.400 119.950 -0.110 0.000 2.578 149 F HA 0.450 4.978 4.527 0.001 0.000 0.311 149 F C -0.439 175.322 175.800 -0.065 0.000 1.094 149 F CA -1.308 56.622 58.000 -0.117 0.000 0.923 149 F CB 1.141 40.026 39.000 -0.191 0.000 1.230 149 F HN 0.056 nan 8.300 nan 0.000 0.450 150 D N 4.479 125.057 120.400 0.297 0.000 2.426 150 D HA 0.115 4.756 4.640 0.002 0.000 0.261 150 D C -1.856 174.587 176.300 0.238 0.000 1.245 150 D CA -1.473 52.674 54.000 0.244 0.000 0.917 150 D CB 0.918 41.892 40.800 0.289 0.000 1.123 150 D HN 0.433 nan 8.370 nan 0.000 0.508 151 P HA 0.083 nan 4.420 nan 0.000 0.278 151 P C 0.521 177.850 177.300 0.048 0.000 1.502 151 P CA -0.125 63.016 63.100 0.068 0.000 1.114 151 P CB 0.140 31.796 31.700 -0.074 0.000 1.541 152 S N -0.499 115.236 115.700 0.057 0.000 2.474 152 S HA 0.036 4.507 4.470 0.002 0.000 0.235 152 S C 0.952 175.562 174.600 0.016 0.000 0.997 152 S CA 0.143 58.363 58.200 0.034 0.000 0.949 152 S CB -0.399 62.825 63.200 0.040 0.000 0.766 152 S HN 0.144 nan 8.310 nan 0.000 0.517 153 R N 0.201 120.714 120.500 0.022 0.000 2.744 153 R HA 0.736 5.077 4.340 0.002 0.000 0.279 153 R C -0.519 175.784 176.300 0.004 0.000 0.977 153 R CA -0.430 55.670 56.100 -0.001 0.000 0.906 153 R CB 1.802 32.096 30.300 -0.011 0.000 1.197 153 R HN 0.224 nan 8.270 nan 0.000 0.463 154 A N 3.044 125.844 122.820 -0.033 0.000 2.327 154 A HA 0.633 4.954 4.320 0.002 0.000 0.255 154 A C 0.131 177.706 177.584 -0.015 0.000 1.099 154 A CA -0.142 51.863 52.037 -0.053 0.000 0.801 154 A CB 0.365 19.279 19.000 -0.144 0.000 1.062 154 A HN 0.803 nan 8.150 nan 0.000 0.496 155 M N -0.799 118.802 119.600 0.002 0.000 2.732 155 M HA 0.562 5.043 4.480 0.002 0.000 0.272 155 M C -3.055 173.276 176.300 0.051 0.000 1.203 155 M CA -1.714 53.617 55.300 0.053 0.000 0.841 155 M CB 1.587 34.267 32.600 0.132 0.000 1.685 155 M HN 0.400 nan 8.290 nan 0.000 0.492 156 P HA 0.419 nan 4.420 nan 0.000 0.274 156 P C 0.425 177.722 177.300 -0.006 0.000 1.231 156 P CA 0.803 63.905 63.100 0.004 0.000 0.790 156 P CB 1.348 33.042 31.700 -0.010 0.000 0.951 157 A N 1.324 124.106 122.820 -0.064 0.000 2.066 157 A HA -0.349 3.972 4.320 0.002 0.000 0.231 157 A C 1.707 179.194 177.584 -0.161 0.000 0.465 157 A CA 1.973 53.915 52.037 -0.158 0.000 1.110 157 A CB -3.095 15.712 19.000 -0.322 0.000 1.434 157 A HN 0.563 nan 8.150 nan 0.000 0.706 158 Y N 0.297 120.604 120.300 0.011 0.000 2.333 158 Y HA -0.162 4.389 4.550 0.002 0.000 0.290 158 Y C 1.897 177.879 175.900 0.137 0.000 1.144 158 Y CA 1.173 59.312 58.100 0.065 0.000 1.228 158 Y CB -0.248 38.239 38.460 0.045 0.000 0.985 158 Y HN 0.681 nan 8.280 nan 0.000 0.542 159 N N -1.267 117.561 118.700 0.213 0.000 1.268 159 N HA -0.359 4.382 4.740 0.002 0.000 0.142 159 N C 0.801 176.416 175.510 0.175 0.000 0.425 159 N CA 2.193 55.341 53.050 0.163 0.000 1.060 159 N CB -1.570 37.067 38.487 0.249 0.000 1.440 159 N HN 0.490 nan 8.380 nan 0.000 0.445 160 W N 0.288 121.774 121.300 0.310 0.000 2.519 160 W HA 0.130 4.792 4.660 0.003 0.000 0.266 160 W C 2.529 179.160 176.519 0.186 0.000 1.253 160 W CA 0.596 58.078 57.345 0.229 0.000 1.274 160 W CB -0.277 29.227 29.460 0.073 0.000 1.114 160 W HN 0.372 nan 8.180 nan 0.000 0.596 161 M N 0.103 119.933 119.600 0.383 0.000 2.229 161 M HA -0.116 4.366 4.480 0.002 0.000 0.264 161 M C 1.865 178.324 176.300 0.265 0.000 1.063 161 M CA 1.929 57.429 55.300 0.333 0.000 1.114 161 M CB -0.980 31.875 32.600 0.426 0.000 1.387 161 M HN -0.226 nan 8.290 nan 0.000 0.420 162 T N -0.360 114.402 114.554 0.348 0.000 2.746 162 T HA -0.091 4.260 4.350 0.002 0.000 0.267 162 T C 1.852 176.578 174.700 0.043 0.000 1.039 162 T CA 1.691 63.906 62.100 0.191 0.000 1.142 162 T CB -0.551 68.475 68.868 0.263 0.000 0.866 162 T HN 0.243 nan 8.240 nan 0.000 0.444 163 V N 1.761 121.745 119.914 0.117 0.000 2.407 163 V HA -0.170 3.951 4.120 0.002 0.000 0.248 163 V C 2.876 179.048 176.094 0.130 0.000 1.055 163 V CA 1.644 64.025 62.300 0.135 0.000 1.049 163 V CB -1.176 30.803 31.823 0.261 0.000 0.662 163 V HN 0.539 nan 8.190 nan 0.000 0.455 164 A N -0.558 122.346 122.820 0.141 0.000 1.930 164 A HA -0.144 4.177 4.320 0.002 0.000 0.217 164 A C 2.283 179.848 177.584 -0.032 0.000 1.175 164 A CA 1.326 53.421 52.037 0.096 0.000 0.627 164 A CB -0.321 18.753 19.000 0.122 0.000 0.815 164 A HN 0.388 nan 8.150 nan 0.000 0.443 165 K N 0.358 120.648 120.400 -0.183 0.000 2.057 165 K HA -0.018 4.303 4.320 0.002 0.000 0.206 165 K C 2.268 178.752 176.600 -0.194 0.000 1.050 165 K CA 1.400 57.486 56.287 -0.335 0.000 0.935 165 K CB -0.806 31.230 32.500 -0.773 0.000 0.715 165 K HN 0.437 nan 8.250 nan 0.000 0.439 166 S N 1.366 116.996 115.700 -0.117 0.000 2.365 166 S HA -0.187 4.284 4.470 0.002 0.000 0.225 166 S C 2.118 176.711 174.600 -0.012 0.000 1.039 166 S CA 1.469 59.641 58.200 -0.045 0.000 1.033 166 S CB -0.305 62.896 63.200 0.002 0.000 0.887 166 S HN 0.464 nan 8.310 nan 0.000 0.447 167 A N 1.310 124.142 122.820 0.020 0.000 1.902 167 A HA -0.072 4.249 4.320 0.002 0.000 0.217 167 A C 2.143 179.737 177.584 0.015 0.000 1.181 167 A CA 1.573 53.639 52.037 0.048 0.000 0.623 167 A CB -0.749 18.304 19.000 0.088 0.000 0.818 167 A HN 0.434 nan 8.150 nan 0.000 0.443 168 L N 0.108 121.306 121.223 -0.040 0.000 2.046 168 L HA -0.164 4.177 4.340 0.002 0.000 0.208 168 L C 2.111 178.889 176.870 -0.152 0.000 1.077 168 L CA 2.506 57.279 54.840 -0.112 0.000 0.747 168 L CB -0.665 41.283 42.059 -0.184 0.000 0.896 168 L HN 0.520 nan 8.230 nan 0.000 0.432 169 E N -1.139 118.980 120.200 -0.135 0.000 2.110 169 E HA -0.209 4.142 4.350 0.002 0.000 0.193 169 E C 2.242 178.818 176.600 -0.041 0.000 0.988 169 E CA 1.248 57.574 56.400 -0.123 0.000 0.804 169 E CB -0.136 29.506 29.700 -0.096 0.000 0.745 169 E HN 0.552 nan 8.360 nan 0.000 0.458 170 S N -0.049 115.664 115.700 0.021 0.000 2.387 170 S HA -0.092 4.379 4.470 0.002 0.000 0.226 170 S C 2.074 176.804 174.600 0.217 0.000 1.026 170 S CA 0.505 58.776 58.200 0.119 0.000 0.972 170 S CB 0.035 63.321 63.200 0.143 0.000 0.814 170 S HN 0.046 nan 8.310 nan 0.000 0.477 171 V N 2.675 122.673 119.914 0.140 0.000 2.343 171 V HA -0.165 3.956 4.120 0.002 0.000 0.247 171 V C 2.406 178.623 176.094 0.206 0.000 1.051 171 V CA 2.120 64.528 62.300 0.181 0.000 1.036 171 V CB -1.059 30.828 31.823 0.106 0.000 0.654 171 V HN 0.610 nan 8.190 nan 0.000 0.451 172 N N 0.577 119.316 118.700 0.064 0.000 2.094 172 N HA -0.222 4.519 4.740 0.002 0.000 0.191 172 N C 1.932 177.490 175.510 0.080 0.000 1.023 172 N CA 1.775 54.857 53.050 0.054 0.000 0.857 172 N CB -0.223 38.153 38.487 -0.186 0.000 1.013 172 N HN 0.419 nan 8.380 nan 0.000 0.426 173 R N -1.367 119.148 120.500 0.026 0.000 2.115 173 R HA -0.052 4.290 4.340 0.002 0.000 0.230 173 R C 1.827 178.035 176.300 -0.154 0.000 1.111 173 R CA 1.282 57.331 56.100 -0.085 0.000 0.976 173 R CB -0.369 29.831 30.300 -0.165 0.000 0.870 173 R HN 0.299 nan 8.270 nan 0.000 0.445 174 F N -0.101 119.866 119.950 0.029 0.000 2.163 174 F HA -0.132 4.396 4.527 0.002 0.000 0.297 174 F C 2.349 178.169 175.800 0.033 0.000 1.094 174 F CA 0.838 58.856 58.000 0.029 0.000 1.290 174 F CB -0.408 38.607 39.000 0.025 0.000 1.017 174 F HN -0.245 nan 8.300 nan 0.000 0.483 175 V N 0.018 120.064 119.914 0.220 0.000 2.407 175 V HA -0.325 3.796 4.120 0.002 0.000 0.248 175 V C 2.562 178.710 176.094 0.090 0.000 1.055 175 V CA 1.720 64.097 62.300 0.128 0.000 1.049 175 V CB -1.337 30.569 31.823 0.138 0.000 0.662 175 V HN 0.364 nan 8.190 nan 0.000 0.455 176 A N 0.067 122.935 122.820 0.080 0.000 1.940 176 A HA -0.239 4.082 4.320 0.002 0.000 0.219 176 A C 2.368 179.973 177.584 0.035 0.000 1.176 176 A CA 1.839 53.903 52.037 0.045 0.000 0.631 176 A CB -0.464 18.545 19.000 0.014 0.000 0.814 176 A HN 0.545 nan 8.150 nan 0.000 0.446 177 R N -0.512 120.003 120.500 0.025 0.000 2.081 177 R HA -0.099 4.242 4.340 0.002 0.000 0.235 177 R C 1.990 178.330 176.300 0.067 0.000 1.131 177 R CA 1.371 57.487 56.100 0.027 0.000 0.960 177 R CB -0.239 30.073 30.300 0.020 0.000 0.856 177 R HN 0.473 nan 8.270 nan 0.000 0.436 178 E N 0.713 120.970 120.200 0.096 0.000 2.072 178 E HA -0.078 4.274 4.350 0.002 0.000 0.190 178 E C 2.041 178.762 176.600 0.203 0.000 0.982 178 E CA 1.260 57.740 56.400 0.135 0.000 0.803 178 E CB -0.314 29.459 29.700 0.122 0.000 0.755 178 E HN 0.319 nan 8.360 nan 0.000 0.453 179 A N 1.278 124.178 122.820 0.134 0.000 1.972 179 A HA -0.075 4.247 4.320 0.002 0.000 0.219 179 A C 2.469 180.156 177.584 0.172 0.000 1.169 179 A CA 1.813 53.930 52.037 0.135 0.000 0.635 179 A CB -1.097 17.925 19.000 0.037 0.000 0.810 179 A HN 0.327 nan 8.150 nan 0.000 0.446 180 G N -0.064 108.800 108.800 0.106 0.000 2.450 180 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 180 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 180 G C 1.581 176.517 174.900 0.060 0.000 1.130 180 G CA 1.091 46.233 45.100 0.069 0.000 0.760 180 G HN 0.623 nan 8.290 nan 0.000 0.557 181 K N -0.702 119.731 120.400 0.056 0.000 2.280 181 K HA -0.049 4.272 4.320 0.002 0.000 0.202 181 K C 1.503 177.990 176.600 -0.188 0.000 1.047 181 K CA 0.832 57.067 56.287 -0.086 0.000 0.942 181 K CB -0.151 32.251 32.500 -0.163 0.000 0.739 181 K HN 0.519 nan 8.250 nan 0.000 0.457 182 Y N -0.186 120.108 120.300 -0.011 0.000 2.457 182 Y HA 0.160 4.711 4.550 0.002 0.000 0.263 182 Y C 1.331 177.223 175.900 -0.014 0.000 1.164 182 Y CA 0.130 58.222 58.100 -0.013 0.000 1.274 182 Y CB 0.761 39.212 38.460 -0.015 0.000 1.097 182 Y HN 0.186 nan 8.280 nan 0.000 0.523 183 G N 0.549 109.414 108.800 0.108 0.000 2.153 183 G HA2 -0.262 3.699 3.960 0.002 0.000 0.252 183 G HA3 -0.262 3.699 3.960 0.002 0.000 0.252 183 G C -0.260 174.677 174.900 0.063 0.000 0.994 183 G CA 0.277 45.413 45.100 0.060 0.000 0.698 183 G HN 0.151 nan 8.290 nan 0.000 0.521 184 V N 0.026 119.993 119.914 0.089 0.000 2.547 184 V HA 0.681 4.802 4.120 0.002 0.000 0.299 184 V C 0.785 176.901 176.094 0.037 0.000 1.040 184 V CA -0.891 61.438 62.300 0.048 0.000 0.913 184 V CB 1.668 33.508 31.823 0.028 0.000 0.992 184 V HN 0.404 nan 8.190 nan 0.000 0.449 185 R N 1.837 122.352 120.500 0.024 0.000 2.532 185 R HA 0.673 5.015 4.340 0.002 0.000 0.272 185 R C -0.285 176.038 176.300 0.039 0.000 1.032 185 R CA -0.130 55.987 56.100 0.028 0.000 1.089 185 R CB 1.426 31.740 30.300 0.024 0.000 1.098 185 R HN 0.714 nan 8.270 nan 0.000 0.526 186 S N 1.047 116.781 115.700 0.056 0.000 2.614 186 S HA 0.587 5.058 4.470 0.002 0.000 0.288 186 S C -1.358 173.297 174.600 0.092 0.000 1.137 186 S CA -0.732 57.533 58.200 0.109 0.000 0.992 186 S CB 0.427 63.710 63.200 0.139 0.000 1.026 186 S HN 0.697 nan 8.310 nan 0.000 0.486 187 N N 2.116 120.871 118.700 0.093 0.000 2.825 187 N HA 0.660 5.401 4.740 0.002 0.000 0.253 187 N C -2.081 173.400 175.510 -0.049 0.000 1.426 187 N CA -0.796 52.257 53.050 0.005 0.000 0.851 187 N CB 0.925 39.413 38.487 0.003 0.000 1.470 187 N HN 0.337 nan 8.380 nan 0.000 0.517 188 L N 0.824 121.969 121.223 -0.131 0.000 2.341 188 L HA 0.632 4.973 4.340 0.002 0.000 0.267 188 L C -0.866 175.902 176.870 -0.170 0.000 1.009 188 L CA -0.977 53.752 54.840 -0.185 0.000 0.819 188 L CB 1.896 43.787 42.059 -0.279 0.000 1.323 188 L HN 0.344 nan 8.230 nan 0.000 0.425 189 V N 1.740 121.573 119.914 -0.135 0.000 2.357 189 V HA 0.678 4.800 4.120 0.002 0.000 0.284 189 V C 0.156 176.150 176.094 -0.166 0.000 1.018 189 V CA -0.875 61.348 62.300 -0.129 0.000 0.841 189 V CB 1.462 33.268 31.823 -0.029 0.000 0.991 189 V HN 0.854 nan 8.190 nan 0.000 0.437 190 A N 4.774 127.414 122.820 -0.300 0.000 2.316 190 A HA 0.808 5.129 4.320 0.002 0.000 0.311 190 A C 0.446 177.986 177.584 -0.072 0.000 1.339 190 A CA -0.052 51.842 52.037 -0.238 0.000 0.960 190 A CB 0.311 19.005 19.000 -0.510 0.000 1.152 190 A HN 1.149 nan 8.150 nan 0.000 0.547 191 A N 2.541 125.353 122.820 -0.013 0.000 2.279 191 A HA 0.764 5.085 4.320 0.002 0.000 0.303 191 A C 0.862 178.301 177.584 -0.243 0.000 1.108 191 A CA 0.078 52.105 52.037 -0.016 0.000 0.830 191 A CB 0.399 19.444 19.000 0.074 0.000 1.106 191 A HN 1.412 nan 8.150 nan 0.000 0.493 192 G N 0.007 108.393 108.800 -0.691 0.000 2.653 192 G HA2 0.508 4.470 3.960 0.002 0.000 0.265 192 G HA3 0.508 4.470 3.960 0.002 0.000 0.265 192 G C -2.530 171.874 174.900 -0.827 0.000 1.237 192 G CA -1.180 42.928 45.100 -1.655 0.000 0.946 192 G HN 0.583 nan 8.290 nan 0.000 0.522 193 P HA 0.252 nan 4.420 nan 0.000 0.271 193 P C -0.706 176.661 177.300 0.112 0.000 1.216 193 P CA 0.043 62.945 63.100 -0.330 0.000 0.771 193 P CB 1.237 32.714 31.700 -0.373 0.000 0.864 194 I N 3.676 124.281 120.570 0.058 0.000 2.545 194 I HA 0.250 4.422 4.170 0.002 0.000 0.292 194 I C 0.879 177.012 176.117 0.027 0.000 1.040 194 I CA -1.007 60.333 61.300 0.066 0.000 1.068 194 I CB 2.037 40.077 38.000 0.067 0.000 1.251 194 I HN 0.173 nan 8.210 nan 0.000 0.424 195 R N 3.257 123.757 120.500 0.000 0.000 3.247 195 R HA 0.128 4.469 4.340 0.002 0.000 0.212 195 R C 0.305 176.609 176.300 0.007 0.000 1.604 195 R CA -0.031 56.070 56.100 0.001 0.000 1.279 195 R CB -0.567 29.723 30.300 -0.016 0.000 1.277 195 R HN 0.601 nan 8.270 nan 0.000 0.669 196 T N 0.165 114.736 114.554 0.029 0.000 2.788 196 T HA 0.150 4.501 4.350 0.002 0.000 0.280 196 T C 1.851 176.573 174.700 0.037 0.000 0.984 196 T CA -0.598 61.529 62.100 0.046 0.000 0.972 196 T CB 0.795 69.705 68.868 0.070 0.000 1.039 196 T HN 0.467 nan 8.240 nan 0.000 0.530 197 L N 1.627 122.873 121.223 0.039 0.000 1.989 197 L HA -0.061 4.280 4.340 0.002 0.000 0.211 197 L C 2.763 179.655 176.870 0.035 0.000 1.071 197 L CA 2.118 56.976 54.840 0.030 0.000 0.749 197 L CB -0.964 41.112 42.059 0.030 0.000 0.890 197 L HN 0.893 nan 8.230 nan 0.000 0.431 198 A N -0.606 122.245 122.820 0.052 0.000 1.908 198 A HA -0.257 4.064 4.320 0.002 0.000 0.218 198 A C 2.151 179.757 177.584 0.037 0.000 1.181 198 A CA 1.854 53.923 52.037 0.053 0.000 0.627 198 A CB -0.423 18.625 19.000 0.079 0.000 0.818 198 A HN 0.444 nan 8.150 nan 0.000 0.445 199 M N 0.008 119.632 119.600 0.041 0.000 2.175 199 M HA -0.063 4.418 4.480 0.002 0.000 0.264 199 M C 2.282 178.589 176.300 0.011 0.000 1.063 199 M CA 1.588 56.904 55.300 0.027 0.000 1.119 199 M CB -1.629 30.994 32.600 0.039 0.000 1.377 199 M HN 0.409 nan 8.290 nan 0.000 0.415 200 S N 0.947 116.655 115.700 0.013 0.000 2.368 200 S HA -0.031 4.440 4.470 0.002 0.000 0.224 200 S C 2.123 176.725 174.600 0.002 0.000 1.029 200 S CA 1.196 59.399 58.200 0.006 0.000 0.988 200 S CB -0.349 62.854 63.200 0.005 0.000 0.838 200 S HN 0.561 nan 8.310 nan 0.000 0.462 201 A N 1.611 124.435 122.820 0.007 0.000 1.908 201 A HA -0.080 4.241 4.320 0.002 0.000 0.218 201 A C 2.065 179.645 177.584 -0.005 0.000 1.181 201 A CA 1.290 53.330 52.037 0.005 0.000 0.627 201 A CB -0.743 18.266 19.000 0.014 0.000 0.818 201 A HN 0.489 nan 8.150 nan 0.000 0.445 202 I N -0.602 119.961 120.570 -0.012 0.000 2.179 202 I HA -0.200 3.971 4.170 0.002 0.000 0.242 202 I C 2.317 178.410 176.117 -0.040 0.000 1.088 202 I CA 1.075 62.354 61.300 -0.035 0.000 1.357 202 I CB -0.353 37.611 38.000 -0.059 0.000 1.051 202 I HN 0.145 nan 8.210 nan 0.000 0.409 203 V N 1.092 120.988 119.914 -0.030 0.000 2.490 203 V HA -0.215 3.906 4.120 0.002 0.000 0.250 203 V C 2.323 178.407 176.094 -0.017 0.000 1.061 203 V CA 2.063 64.348 62.300 -0.025 0.000 1.064 203 V CB -1.160 30.656 31.823 -0.011 0.000 0.670 203 V HN 0.599 nan 8.190 nan 0.000 0.461 204 G N -1.147 107.645 108.800 -0.012 0.000 2.956 204 G HA2 0.313 4.274 3.960 0.002 0.000 0.207 204 G HA3 0.313 4.274 3.960 0.002 0.000 0.207 204 G C 1.188 176.082 174.900 -0.010 0.000 1.162 204 G CA 0.719 45.814 45.100 -0.008 0.000 0.796 204 G HN 0.958 nan 8.290 nan 0.000 0.527 205 G N -1.275 107.516 108.800 -0.015 0.000 2.179 205 G HA2 -0.005 3.956 3.960 0.002 0.000 0.220 205 G HA3 -0.005 3.956 3.960 0.002 0.000 0.220 205 G C 1.323 176.216 174.900 -0.013 0.000 0.990 205 G CA 0.841 45.932 45.100 -0.015 0.000 0.646 205 G HN 1.094 nan 8.290 nan 0.000 0.517 206 A N -0.285 122.528 122.820 -0.012 0.000 2.032 206 A HA 0.290 4.611 4.320 0.002 0.000 0.221 206 A C 1.861 179.439 177.584 -0.010 0.000 1.165 206 A CA 1.728 53.761 52.037 -0.006 0.000 0.645 206 A CB -0.175 18.824 19.000 -0.001 0.000 0.807 206 A HN 0.956 nan 8.150 nan 0.000 0.453 207 L N -0.992 120.218 121.223 -0.021 0.000 3.141 207 L HA 0.445 4.786 4.340 0.002 0.000 0.267 207 L C 0.557 177.413 176.870 -0.022 0.000 1.281 207 L CA 0.141 54.967 54.840 -0.023 0.000 1.037 207 L CB -0.043 41.992 42.059 -0.039 0.000 1.407 207 L HN 0.529 nan 8.230 nan 0.000 0.566 208 G N 0.651 109.441 108.800 -0.017 0.000 2.770 208 G HA2 -0.174 3.787 3.960 0.002 0.000 0.686 208 G HA3 -0.174 3.787 3.960 0.002 0.000 0.686 208 G C 0.166 175.054 174.900 -0.020 0.000 1.180 208 G CA -0.233 44.858 45.100 -0.014 0.000 0.767 208 G HN 0.225 nan 8.290 nan 0.000 0.646 209 E N 0.735 120.927 120.200 -0.014 0.000 2.110 209 E HA -0.083 4.268 4.350 0.002 0.000 0.193 209 E C 2.052 178.641 176.600 -0.019 0.000 0.988 209 E CA 2.541 58.932 56.400 -0.014 0.000 0.804 209 E CB -0.048 29.647 29.700 -0.008 0.000 0.745 209 E HN 0.680 nan 8.360 nan 0.000 0.458 210 E N 0.058 120.247 120.200 -0.019 0.000 2.072 210 E HA -0.055 4.296 4.350 0.002 0.000 0.191 210 E C 1.972 178.550 176.600 -0.037 0.000 0.985 210 E CA 1.360 57.747 56.400 -0.022 0.000 0.801 210 E CB -0.404 29.285 29.700 -0.018 0.000 0.750 210 E HN 0.401 nan 8.360 nan 0.000 0.452 211 A N 0.702 123.494 122.820 -0.048 0.000 1.902 211 A HA -0.110 4.211 4.320 0.002 0.000 0.217 211 A C 2.429 179.960 177.584 -0.089 0.000 1.181 211 A CA 1.819 53.807 52.037 -0.082 0.000 0.623 211 A CB -1.277 17.667 19.000 -0.092 0.000 0.818 211 A HN 0.364 nan 8.150 nan 0.000 0.443 212 G N -0.601 108.162 108.800 -0.062 0.000 2.418 212 G HA2 0.015 3.976 3.960 0.002 0.000 0.217 212 G HA3 0.015 3.976 3.960 0.002 0.000 0.217 212 G C 1.753 176.631 174.900 -0.037 0.000 1.158 212 G CA 1.446 46.514 45.100 -0.052 0.000 0.771 212 G HN 0.799 nan 8.290 nan 0.000 0.545 213 A N 0.538 123.342 122.820 -0.027 0.000 1.902 213 A HA -0.085 4.236 4.320 0.002 0.000 0.217 213 A C 2.352 179.929 177.584 -0.012 0.000 1.181 213 A CA 1.966 53.995 52.037 -0.014 0.000 0.623 213 A CB -0.447 18.547 19.000 -0.011 0.000 0.818 213 A HN 0.462 nan 8.150 nan 0.000 0.443 214 Q N -0.486 119.299 119.800 -0.024 0.000 2.084 214 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 214 Q C 1.990 177.985 176.000 -0.008 0.000 0.978 214 Q CA 1.385 57.177 55.803 -0.017 0.000 0.844 214 Q CB -0.297 28.419 28.738 -0.035 0.000 0.898 214 Q HN 0.610 nan 8.270 nan 0.000 0.426 215 I N 0.753 121.294 120.570 -0.047 0.000 2.286 215 I HA -0.264 3.907 4.170 0.002 0.000 0.248 215 I C 2.400 178.532 176.117 0.025 0.000 1.115 215 I CA 1.466 62.748 61.300 -0.030 0.000 1.392 215 I CB -0.968 36.972 38.000 -0.100 0.000 1.065 215 I HN 0.372 nan 8.210 nan 0.000 0.418 216 Q N 0.873 120.681 119.800 0.012 0.000 2.084 216 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 216 Q C 2.456 178.488 176.000 0.053 0.000 0.978 216 Q CA 1.306 57.127 55.803 0.030 0.000 0.844 216 Q CB 0.053 28.801 28.738 0.017 0.000 0.898 216 Q HN 0.462 nan 8.270 nan 0.000 0.426 217 L N 0.384 121.634 121.223 0.046 0.000 2.056 217 L HA -0.186 4.155 4.340 0.002 0.000 0.207 217 L C 2.449 179.374 176.870 0.092 0.000 1.078 217 L CA 0.591 55.465 54.840 0.057 0.000 0.749 217 L CB -0.487 41.595 42.059 0.038 0.000 0.901 217 L HN 0.441 nan 8.230 nan 0.000 0.433 218 L N 0.360 121.648 121.223 0.109 0.000 2.012 218 L HA -0.249 4.092 4.340 0.002 0.000 0.210 218 L C 2.305 179.316 176.870 0.235 0.000 1.073 218 L CA 2.048 56.994 54.840 0.177 0.000 0.748 218 L CB -0.601 41.579 42.059 0.201 0.000 0.891 218 L HN 0.388 nan 8.230 nan 0.000 0.431 219 E N -0.113 120.190 120.200 0.171 0.000 2.077 219 E HA -0.245 4.106 4.350 0.002 0.000 0.193 219 E C 1.919 178.662 176.600 0.238 0.000 0.989 219 E CA 1.577 58.091 56.400 0.190 0.000 0.800 219 E CB -0.073 29.701 29.700 0.123 0.000 0.746 219 E HN 0.654 nan 8.360 nan 0.000 0.452 220 E N 0.344 120.644 120.200 0.167 0.000 2.072 220 E HA -0.117 4.234 4.350 0.002 0.000 0.191 220 E C 2.296 178.993 176.600 0.161 0.000 0.985 220 E CA 0.906 57.395 56.400 0.147 0.000 0.801 220 E CB -0.242 29.513 29.700 0.093 0.000 0.750 220 E HN 0.321 nan 8.360 nan 0.000 0.452 221 G N 1.046 109.935 108.800 0.147 0.000 2.448 221 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 221 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 221 G C 1.110 176.083 174.900 0.122 0.000 1.127 221 G CA 0.200 45.360 45.100 0.101 0.000 0.766 221 G HN 0.271 nan 8.290 nan 0.000 0.552 222 W N 1.402 122.713 121.300 0.019 0.000 2.354 222 W HA -0.096 4.566 4.660 0.002 0.000 0.315 222 W C 2.028 178.590 176.519 0.070 0.000 1.206 222 W CA 1.770 59.108 57.345 -0.011 0.000 1.290 222 W CB -0.402 29.014 29.460 -0.073 0.000 1.152 222 W HN 0.355 nan 8.180 nan 0.000 0.489 223 D N -0.161 120.511 120.400 0.453 0.000 2.144 223 D HA -0.230 4.411 4.640 0.002 0.000 0.199 223 D C 2.110 178.520 176.300 0.184 0.000 0.984 223 D CA 1.832 56.044 54.000 0.352 0.000 0.834 223 D CB -0.235 40.735 40.800 0.283 0.000 0.955 223 D HN 0.239 nan 8.370 nan 0.000 0.465 224 Q N -0.481 119.393 119.800 0.123 0.000 2.046 224 Q HA -0.126 4.215 4.340 0.002 0.000 0.200 224 Q C 2.351 178.359 176.000 0.014 0.000 0.975 224 Q CA 1.248 57.085 55.803 0.057 0.000 0.836 224 Q CB -0.103 28.657 28.738 0.037 0.000 0.896 224 Q HN 0.204 nan 8.270 nan 0.000 0.428 225 R N 0.674 121.154 120.500 -0.034 0.000 2.090 225 R HA 0.035 4.376 4.340 0.002 0.000 0.228 225 R C 0.150 176.390 176.300 -0.100 0.000 1.110 225 R CA 0.648 56.680 56.100 -0.112 0.000 0.973 225 R CB -0.097 30.062 30.300 -0.234 0.000 0.869 225 R HN 0.142 nan 8.270 nan 0.000 0.440 226 A N 1.639 124.432 122.820 -0.046 0.000 2.515 226 A HA 0.138 4.459 4.320 0.002 0.000 0.263 226 A C -1.860 175.754 177.584 0.049 0.000 1.096 226 A CA -1.070 50.986 52.037 0.032 0.000 0.769 226 A CB 0.313 19.445 19.000 0.219 0.000 1.040 226 A HN 0.240 nan 8.150 nan 0.000 0.505 227 P HA -0.129 nan 4.420 nan 0.000 0.220 227 P C 0.962 178.293 177.300 0.052 0.000 1.148 227 P CA 1.077 64.191 63.100 0.022 0.000 0.803 227 P CB 0.012 31.712 31.700 0.000 0.000 0.782 228 I N -5.932 114.690 120.570 0.086 0.000 3.904 228 I HA 0.461 4.632 4.170 0.002 0.000 0.333 228 I C 0.626 176.817 176.117 0.123 0.000 1.361 228 I CA -0.275 61.081 61.300 0.093 0.000 1.116 228 I CB -0.570 37.489 38.000 0.099 0.000 1.028 228 I HN -0.071 nan 8.210 nan 0.000 0.398 229 G N 1.361 110.254 108.800 0.154 0.000 2.781 229 G HA2 -0.253 3.708 3.960 0.002 0.000 0.683 229 G HA3 -0.253 3.708 3.960 0.002 0.000 0.683 229 G C -1.358 173.750 174.900 0.347 0.000 1.390 229 G CA -0.183 45.034 45.100 0.195 0.000 0.850 229 G HN 0.531 nan 8.290 nan 0.000 0.557 230 W N 1.700 123.076 121.300 0.126 0.000 3.259 230 W HA 0.561 5.222 4.660 0.001 0.000 0.331 230 W C -1.282 175.281 176.519 0.073 0.000 1.144 230 W CA -0.827 56.604 57.345 0.142 0.000 1.227 230 W CB 2.092 31.727 29.460 0.292 0.000 1.371 230 W HN 0.706 nan 8.180 nan 0.000 0.491 231 N N 5.980 124.225 118.700 -0.757 0.000 2.564 231 N HA 0.141 4.883 4.740 0.002 0.000 0.248 231 N C 1.018 176.034 175.510 -0.824 0.000 0.986 231 N CA -0.370 52.345 53.050 -0.559 0.000 0.921 231 N CB 0.895 39.159 38.487 -0.372 0.000 1.136 231 N HN 0.562 nan 8.380 nan 0.000 0.509 232 M N 1.338 120.627 119.600 -0.519 0.000 2.446 232 M HA -0.001 4.480 4.480 0.002 0.000 0.263 232 M C 0.492 176.669 176.300 -0.205 0.000 1.066 232 M CA 1.310 56.453 55.300 -0.261 0.000 1.087 232 M CB -0.118 32.486 32.600 0.006 0.000 1.406 232 M HN 0.146 nan 8.290 nan 0.000 0.459 233 K N 0.401 120.672 120.400 -0.215 0.000 2.426 233 K HA 0.070 4.391 4.320 0.002 0.000 0.193 233 K C -0.219 176.258 176.600 -0.206 0.000 1.028 233 K CA 0.200 56.393 56.287 -0.157 0.000 1.047 233 K CB 0.153 32.585 32.500 -0.113 0.000 0.821 233 K HN 0.267 nan 8.250 nan 0.000 0.513 234 D N 0.166 120.389 120.400 -0.295 0.000 2.441 234 D HA 0.235 4.877 4.640 0.002 0.000 0.231 234 D C 0.086 176.184 176.300 -0.338 0.000 1.073 234 D CA -0.415 53.406 54.000 -0.298 0.000 0.850 234 D CB 1.506 42.145 40.800 -0.268 0.000 1.062 234 D HN 0.060 nan 8.370 nan 0.000 0.524 235 A N 2.855 125.454 122.820 -0.369 0.000 2.208 235 A HA 0.024 4.345 4.320 0.002 0.000 0.209 235 A C 1.882 179.368 177.584 -0.162 0.000 1.161 235 A CA 0.541 52.410 52.037 -0.280 0.000 0.782 235 A CB -0.194 18.595 19.000 -0.353 0.000 0.816 235 A HN 0.582 nan 8.150 nan 0.000 0.477 236 T N 1.483 115.943 114.554 -0.157 0.000 2.720 236 T HA -0.093 4.258 4.350 0.002 0.000 0.268 236 T C -0.326 174.374 174.700 0.001 0.000 1.037 236 T CA 1.967 64.050 62.100 -0.028 0.000 1.144 236 T CB -0.989 67.874 68.868 -0.008 0.000 0.864 236 T HN 0.418 nan 8.240 nan 0.000 0.444 237 P HA 0.023 nan 4.420 nan 0.000 0.218 237 P C 1.519 178.874 177.300 0.092 0.000 1.149 237 P CA 0.485 63.603 63.100 0.030 0.000 0.817 237 P CB -0.128 31.576 31.700 0.006 0.000 0.785 238 V N -0.026 119.947 119.914 0.099 0.000 2.379 238 V HA -0.160 3.961 4.120 0.002 0.000 0.245 238 V C 2.439 178.596 176.094 0.105 0.000 1.044 238 V CA 2.028 64.410 62.300 0.138 0.000 1.036 238 V CB -1.627 30.290 31.823 0.157 0.000 0.664 238 V HN 0.084 nan 8.190 nan 0.000 0.453 239 A N 0.019 122.895 122.820 0.094 0.000 1.902 239 A HA -0.214 4.107 4.320 0.002 0.000 0.217 239 A C 2.281 179.913 177.584 0.080 0.000 1.181 239 A CA 1.823 53.919 52.037 0.099 0.000 0.623 239 A CB -0.398 18.678 19.000 0.127 0.000 0.818 239 A HN 0.529 nan 8.150 nan 0.000 0.443 240 K N -0.757 119.685 120.400 0.071 0.000 2.057 240 K HA -0.111 4.210 4.320 0.002 0.000 0.207 240 K C 2.089 178.730 176.600 0.068 0.000 1.049 240 K CA 1.789 58.113 56.287 0.062 0.000 0.931 240 K CB -0.494 32.036 32.500 0.051 0.000 0.714 240 K HN 0.484 nan 8.250 nan 0.000 0.440 241 T N 1.203 115.805 114.554 0.079 0.000 2.746 241 T HA -0.113 4.238 4.350 0.002 0.000 0.267 241 T C 2.062 176.806 174.700 0.073 0.000 1.039 241 T CA 1.223 63.372 62.100 0.081 0.000 1.142 241 T CB -0.238 68.686 68.868 0.093 0.000 0.866 241 T HN -0.049 nan 8.240 nan 0.000 0.444 242 V N 0.876 120.834 119.914 0.072 0.000 2.343 242 V HA -0.205 3.916 4.120 0.002 0.000 0.247 242 V C 2.808 178.942 176.094 0.067 0.000 1.051 242 V CA 1.337 63.677 62.300 0.067 0.000 1.036 242 V CB -0.750 31.116 31.823 0.071 0.000 0.654 242 V HN 0.610 nan 8.190 nan 0.000 0.451 243 C N 0.058 119.399 119.300 0.067 0.000 2.435 243 C HA -0.034 4.427 4.460 0.002 0.000 0.279 243 C C 3.047 178.088 174.990 0.085 0.000 1.321 243 C CA 0.588 59.646 59.018 0.067 0.000 1.752 243 C CB -1.323 26.452 27.740 0.058 0.000 1.959 243 C HN 0.637 nan 8.230 nan 0.000 0.500 244 A N 0.273 123.146 122.820 0.088 0.000 1.902 244 A HA -0.113 4.208 4.320 0.002 0.000 0.217 244 A C 2.094 179.750 177.584 0.121 0.000 1.181 244 A CA 1.436 53.541 52.037 0.114 0.000 0.623 244 A CB -0.542 18.517 19.000 0.099 0.000 0.818 244 A HN 0.612 nan 8.150 nan 0.000 0.443 245 L N -0.850 120.426 121.223 0.089 0.000 2.156 245 L HA -0.068 4.273 4.340 0.002 0.000 0.208 245 L C 2.252 179.162 176.870 0.067 0.000 1.095 245 L CA 0.639 55.524 54.840 0.074 0.000 0.770 245 L CB -0.313 41.781 42.059 0.057 0.000 0.914 245 L HN 0.355 nan 8.230 nan 0.000 0.439 246 L N -0.794 120.470 121.223 0.069 0.000 2.376 246 L HA -0.047 4.294 4.340 0.002 0.000 0.219 246 L C 1.757 178.664 176.870 0.061 0.000 1.133 246 L CA 0.023 54.897 54.840 0.057 0.000 0.816 246 L CB -0.385 41.705 42.059 0.052 0.000 0.933 246 L HN 0.316 nan 8.230 nan 0.000 0.449 247 S N -1.429 114.328 115.700 0.096 0.000 2.632 247 S HA 0.085 4.556 4.470 0.002 0.000 0.267 247 S C 0.549 175.176 174.600 0.045 0.000 1.193 247 S CA -0.620 57.653 58.200 0.121 0.000 1.003 247 S CB 0.675 64.040 63.200 0.275 0.000 1.073 247 S HN 0.103 nan 8.310 nan 0.000 0.553 248 D N -0.745 119.621 120.400 -0.058 0.000 2.358 248 D HA 0.139 4.780 4.640 0.002 0.000 0.224 248 D C -0.137 175.881 176.300 -0.470 0.000 1.123 248 D CA 0.209 54.049 54.000 -0.266 0.000 0.833 248 D CB -0.221 40.356 40.800 -0.371 0.000 0.946 248 D HN 0.642 nan 8.370 nan 0.000 0.505 249 W N 0.106 121.417 121.300 0.018 0.000 3.290 249 W HA 0.171 4.832 4.660 0.002 0.000 0.287 249 W C 0.393 176.924 176.519 0.021 0.000 1.288 249 W CA -0.186 57.171 57.345 0.019 0.000 1.725 249 W CB 0.734 30.207 29.460 0.020 0.000 1.103 249 W HN -0.158 nan 8.180 nan 0.000 0.670 250 L N 2.466 123.760 121.223 0.119 0.000 2.678 250 L HA 0.250 4.591 4.340 0.002 0.000 0.250 250 L C -1.591 175.294 176.870 0.025 0.000 1.455 250 L CA -1.253 53.639 54.840 0.087 0.000 0.823 250 L CB 0.266 42.382 42.059 0.094 0.000 1.107 250 L HN -0.140 nan 8.230 nan 0.000 0.514 251 P HA 0.057 nan 4.420 nan 0.000 0.245 251 P C 0.766 178.056 177.300 -0.016 0.000 1.206 251 P CA 0.397 63.474 63.100 -0.038 0.000 0.781 251 P CB 0.852 32.498 31.700 -0.091 0.000 0.994 252 A N -0.401 122.419 122.820 0.001 0.000 2.564 252 A HA 0.283 4.604 4.320 0.002 0.000 0.279 252 A C 0.709 178.300 177.584 0.013 0.000 1.232 252 A CA 0.052 52.092 52.037 0.004 0.000 0.950 252 A CB -0.309 18.696 19.000 0.007 0.000 1.138 252 A HN 0.218 nan 8.150 nan 0.000 0.526 253 T N 0.584 115.149 114.554 0.018 0.000 2.786 253 T HA 0.621 4.972 4.350 0.002 0.000 0.283 253 T C -0.408 174.302 174.700 0.017 0.000 0.992 253 T CA 0.333 62.445 62.100 0.021 0.000 0.954 253 T CB 0.854 69.741 68.868 0.032 0.000 0.934 253 T HN 0.398 nan 8.240 nan 0.000 0.440 254 T N 0.665 115.226 114.554 0.011 0.000 2.843 254 T HA 0.659 5.010 4.350 0.002 0.000 0.302 254 T C 0.923 175.622 174.700 -0.001 0.000 1.232 254 T CA -0.247 61.859 62.100 0.011 0.000 1.009 254 T CB 0.995 69.871 68.868 0.012 0.000 1.254 254 T HN 1.576 nan 8.240 nan 0.000 0.504 255 G N 0.650 109.450 108.800 0.001 0.000 2.203 255 G HA2 -0.186 3.775 3.960 0.002 0.000 0.263 255 G HA3 -0.186 3.775 3.960 0.002 0.000 0.263 255 G C -0.221 174.660 174.900 -0.030 0.000 1.012 255 G CA 0.621 45.710 45.100 -0.018 0.000 0.749 255 G HN 0.971 nan 8.290 nan 0.000 0.512 256 D N -0.798 119.587 120.400 -0.025 0.000 2.449 256 D HA 0.751 5.392 4.640 0.002 0.000 0.250 256 D C 0.253 176.509 176.300 -0.073 0.000 1.050 256 D CA -0.571 53.411 54.000 -0.029 0.000 1.024 256 D CB 1.323 42.122 40.800 -0.002 0.000 1.218 256 D HN 0.123 nan 8.370 nan 0.000 0.566 257 I N 1.710 122.226 120.570 -0.090 0.000 2.466 257 I HA 0.273 4.444 4.170 0.002 0.000 0.289 257 I C -0.637 175.320 176.117 -0.267 0.000 1.026 257 I CA -0.715 60.437 61.300 -0.247 0.000 1.078 257 I CB 2.044 39.821 38.000 -0.372 0.000 1.249 257 I HN 0.123 nan 8.210 nan 0.000 0.429 258 I N 6.239 126.646 120.570 -0.272 0.000 2.354 258 I HA 0.266 4.438 4.170 0.002 0.000 0.292 258 I C -0.681 175.274 176.117 -0.269 0.000 0.989 258 I CA -0.740 60.485 61.300 -0.124 0.000 1.188 258 I CB 1.144 39.133 38.000 -0.019 0.000 1.342 258 I HN 0.387 nan 8.210 nan 0.000 0.457 259 Y N 4.393 124.686 120.300 -0.012 0.000 2.425 259 Y HA 0.465 5.016 4.550 0.002 0.000 0.347 259 Y C 0.756 176.695 175.900 0.066 0.000 0.976 259 Y CA -0.635 57.442 58.100 -0.040 0.000 1.190 259 Y CB 1.158 39.501 38.460 -0.194 0.000 1.136 259 Y HN 0.630 nan 8.280 nan 0.000 0.517 260 A N 3.185 126.094 122.820 0.147 0.000 3.056 260 A HA 0.346 4.667 4.320 0.002 0.000 0.328 260 A C -0.065 177.645 177.584 0.210 0.000 1.233 260 A CA -0.481 51.686 52.037 0.216 0.000 0.965 260 A CB -0.483 18.633 19.000 0.194 0.000 1.123 260 A HN 0.754 nan 8.150 nan 0.000 0.502 261 D N -0.080 120.436 120.400 0.192 0.000 2.636 261 D HA 0.222 4.863 4.640 0.002 0.000 0.270 261 D C 0.872 177.296 176.300 0.207 0.000 1.430 261 D CA 0.448 54.415 54.000 -0.056 0.000 0.796 261 D CB -0.446 40.500 40.800 0.244 0.000 1.117 261 D HN 1.003 nan 8.370 nan 0.000 0.480 262 G N 0.269 109.321 108.800 0.419 0.000 2.162 262 G HA2 -0.139 3.822 3.960 0.002 0.000 0.260 262 G HA3 -0.139 3.822 3.960 0.002 0.000 0.260 262 G C 1.273 176.301 174.900 0.213 0.000 0.976 262 G CA 0.656 46.004 45.100 0.414 0.000 0.655 262 G HN 1.465 nan 8.290 nan 0.000 0.533 263 G N -1.038 107.866 108.800 0.174 0.000 2.159 263 G HA2 0.082 4.044 3.960 0.002 0.000 0.256 263 G HA3 0.082 4.044 3.960 0.002 0.000 0.256 263 G C 1.703 176.554 174.900 -0.082 0.000 0.977 263 G CA 1.323 46.459 45.100 0.060 0.000 0.652 263 G HN 2.089 nan 8.290 nan 0.000 0.531 264 A N 0.738 123.475 122.820 -0.140 0.000 1.917 264 A HA -0.127 4.194 4.320 0.002 0.000 0.219 264 A C 1.998 179.314 177.584 -0.445 0.000 1.182 264 A CA 2.332 54.100 52.037 -0.448 0.000 0.633 264 A CB -0.779 17.528 19.000 -1.155 0.000 0.819 264 A HN 1.459 nan 8.150 nan 0.000 0.448 265 H N 0.000 118.811 119.070 -0.433 0.000 2.561 265 H HA -0.034 4.523 4.556 0.002 0.000 0.278 265 H C 1.343 176.484 175.328 -0.311 0.000 1.014 265 H CA 1.733 57.552 56.048 -0.382 0.000 1.211 265 H CB -0.830 28.720 29.762 -0.353 0.000 1.365 265 H HN 0.503 nan 8.280 nan 0.000 0.594 266 T N -2.024 112.120 114.554 -0.683 0.000 3.086 266 T HA 0.143 4.494 4.350 0.002 0.000 0.250 266 T C 0.379 174.887 174.700 -0.320 0.000 1.074 266 T CA -0.431 61.319 62.100 -0.583 0.000 0.988 266 T CB 0.335 68.909 68.868 -0.490 0.000 0.988 266 T HN 0.154 nan 8.240 nan 0.000 0.530 267 Q N 0.531 120.163 119.800 -0.280 0.000 2.356 267 Q HA 0.464 4.805 4.340 0.002 0.000 0.270 267 Q C 0.194 176.080 176.000 -0.190 0.000 1.058 267 Q CA -0.657 55.025 55.803 -0.201 0.000 0.802 267 Q CB 2.518 31.151 28.738 -0.175 0.000 1.303 267 Q HN 0.148 nan 8.270 nan 0.000 0.444 268 L N 3.097 124.232 121.223 -0.145 0.000 2.068 268 L HA 0.174 4.515 4.340 0.002 0.000 0.204 268 L C 0.448 177.248 176.870 -0.116 0.000 1.076 268 L CA 1.671 56.435 54.840 -0.126 0.000 0.753 268 L CB 0.259 42.261 42.059 -0.096 0.000 0.910 268 L HN 0.667 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.163 121.223 -0.100 0.000 2.949 269 L HA 0.000 4.341 4.340 0.002 0.000 0.249 269 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 269 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502