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 2b36_1_B 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 GPIRTXXXXX DATA SEQUENCE XXXXALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.891 68.868 0.037 0.000 0.612 3 G N -0.170 108.652 108.800 0.036 0.000 2.476 3 G HA2 0.543 4.505 3.960 0.003 0.000 0.286 3 G HA3 0.543 4.505 3.960 0.003 0.000 0.286 3 G C 0.919 175.858 174.900 0.066 0.000 1.177 3 G CA -0.885 44.239 45.100 0.039 0.000 0.870 3 G HN 0.932 nan 8.290 nan 0.000 0.528 4 L N -0.055 121.211 121.223 0.071 0.000 2.043 4 L HA -0.062 4.280 4.340 0.003 0.000 0.212 4 L C 1.053 177.997 176.870 0.124 0.000 1.075 4 L CA 1.148 56.058 54.840 0.118 0.000 0.752 4 L CB -0.021 42.096 42.059 0.097 0.000 0.891 4 L HN 0.256 nan 8.230 nan 0.000 0.432 5 L N -0.055 121.215 121.223 0.079 0.000 3.108 5 L HA 0.270 4.612 4.340 0.003 0.000 0.251 5 L C -0.187 176.709 176.870 0.043 0.000 1.315 5 L CA -0.310 54.567 54.840 0.062 0.000 1.048 5 L CB -0.694 41.394 42.059 0.049 0.000 1.432 5 L HN 0.006 nan 8.230 nan 0.000 0.543 6 D N 1.351 121.780 120.400 0.047 0.000 2.487 6 D HA 0.210 4.852 4.640 0.003 0.000 0.243 6 D C 1.360 177.676 176.300 0.025 0.000 1.154 6 D CA 1.420 55.441 54.000 0.034 0.000 0.876 6 D CB 1.312 42.135 40.800 0.038 0.000 1.161 6 D HN 0.577 nan 8.370 nan 0.000 0.478 7 G N 2.980 111.790 108.800 0.017 0.000 2.155 7 G HA2 -0.318 3.644 3.960 0.003 0.000 0.257 7 G HA3 -0.318 3.644 3.960 0.003 0.000 0.257 7 G C 0.321 175.227 174.900 0.010 0.000 0.983 7 G CA 0.299 45.406 45.100 0.012 0.000 0.676 7 G HN 0.508 nan 8.290 nan 0.000 0.528 8 K N 0.391 120.799 120.400 0.013 0.000 2.183 8 K HA 0.464 4.786 4.320 0.003 0.000 0.274 8 K C 0.446 177.051 176.600 0.008 0.000 1.009 8 K CA -0.649 55.645 56.287 0.011 0.000 0.888 8 K CB 0.985 33.495 32.500 0.017 0.000 1.078 8 K HN 0.194 nan 8.250 nan 0.000 0.459 9 R N 3.426 123.929 120.500 0.006 0.000 2.207 9 R HA 0.392 4.734 4.340 0.003 0.000 0.334 9 R C -0.323 175.979 176.300 0.004 0.000 1.013 9 R CA -0.283 55.819 56.100 0.003 0.000 0.858 9 R CB 0.506 30.806 30.300 0.001 0.000 1.094 9 R HN 0.449 nan 8.270 nan 0.000 0.457 10 I N 4.328 124.901 120.570 0.005 0.000 2.466 10 I HA 0.252 4.424 4.170 0.003 0.000 0.289 10 I C -0.433 175.689 176.117 0.007 0.000 1.026 10 I CA -0.931 60.374 61.300 0.008 0.000 1.078 10 I CB 2.133 40.141 38.000 0.015 0.000 1.249 10 I HN 0.407 nan 8.210 nan 0.000 0.429 11 L N 7.867 129.095 121.223 0.007 0.000 2.290 11 L HA 0.543 4.885 4.340 0.003 0.000 0.284 11 L C -1.047 175.835 176.870 0.019 0.000 1.078 11 L CA -0.333 54.512 54.840 0.009 0.000 0.815 11 L CB 1.065 43.126 42.059 0.003 0.000 1.162 11 L HN 0.338 nan 8.230 nan 0.000 0.435 12 V N 4.778 124.704 119.914 0.020 0.000 2.407 12 V HA 0.424 4.546 4.120 0.003 0.000 0.291 12 V C 0.086 176.198 176.094 0.030 0.000 1.018 12 V CA -0.365 61.952 62.300 0.029 0.000 0.842 12 V CB 1.481 33.319 31.823 0.025 0.000 0.996 12 V HN 0.923 nan 8.190 nan 0.000 0.426 13 S N 3.054 118.769 115.700 0.024 0.000 2.745 13 S HA 0.878 5.350 4.470 0.003 0.000 0.292 13 S C 0.925 175.534 174.600 0.015 0.000 1.133 13 S CA 0.247 58.453 58.200 0.010 0.000 0.998 13 S CB 1.802 64.982 63.200 -0.034 0.000 1.087 13 S HN 2.134 nan 8.310 nan 0.000 0.551 14 G N -0.105 108.706 108.800 0.018 0.000 2.194 14 G HA2 -0.191 3.771 3.960 0.003 0.000 0.236 14 G HA3 -0.191 3.771 3.960 0.003 0.000 0.236 14 G C 0.013 174.963 174.900 0.083 0.000 0.987 14 G CA -0.076 45.044 45.100 0.033 0.000 0.635 14 G HN 0.819 nan 8.290 nan 0.000 0.520 15 I N 0.624 121.258 120.570 0.106 0.000 2.588 15 I HA 0.399 4.571 4.170 0.003 0.000 0.283 15 I C 1.371 177.553 176.117 0.109 0.000 1.119 15 I CA 0.382 61.768 61.300 0.144 0.000 1.419 15 I CB 1.127 39.242 38.000 0.191 0.000 1.394 15 I HN 0.169 nan 8.210 nan 0.000 0.562 16 I N 3.674 124.298 120.570 0.089 0.000 5.010 16 I HA 0.049 4.221 4.170 0.003 0.000 0.329 16 I C 0.511 176.634 176.117 0.011 0.000 1.229 16 I CA 0.640 61.974 61.300 0.057 0.000 1.399 16 I CB 0.773 38.815 38.000 0.071 0.000 1.459 16 I HN 0.740 nan 8.210 nan 0.000 0.500 17 T N -2.510 112.035 114.554 -0.015 0.000 2.716 17 T HA 0.301 4.653 4.350 0.003 0.000 0.286 17 T C 0.231 174.780 174.700 -0.252 0.000 1.052 17 T CA 0.141 62.180 62.100 -0.102 0.000 1.024 17 T CB 0.989 69.815 68.868 -0.070 0.000 1.349 17 T HN 0.158 nan 8.240 nan 0.000 0.525 18 D N -0.158 119.985 120.400 -0.429 0.000 2.355 18 D HA 0.060 4.702 4.640 0.003 0.000 0.218 18 D C 1.343 177.438 176.300 -0.342 0.000 1.004 18 D CA 0.149 53.606 54.000 -0.904 0.000 0.880 18 D CB -0.199 40.112 40.800 -0.814 0.000 0.911 18 D HN 0.344 nan 8.370 nan 0.000 0.528 19 S N -0.315 115.342 115.700 -0.072 0.000 2.524 19 S HA 0.057 4.529 4.470 0.003 0.000 0.216 19 S C 0.706 175.392 174.600 0.142 0.000 0.987 19 S CA -0.388 57.873 58.200 0.101 0.000 0.909 19 S CB 0.162 63.374 63.200 0.020 0.000 0.781 19 S HN 0.149 nan 8.310 nan 0.000 0.521 20 S N 2.033 117.817 115.700 0.139 0.000 2.546 20 S HA 0.148 4.620 4.470 0.003 0.000 0.290 20 S C 1.405 176.155 174.600 0.249 0.000 1.290 20 S CA -0.122 58.175 58.200 0.163 0.000 1.069 20 S CB 0.166 63.462 63.200 0.161 0.000 0.846 20 S HN 0.313 nan 8.310 nan 0.000 0.495 21 I N 2.319 122.967 120.570 0.131 0.000 2.335 21 I HA -0.258 3.914 4.170 0.003 0.000 0.251 21 I C 2.472 178.697 176.117 0.180 0.000 1.129 21 I CA 1.354 62.714 61.300 0.099 0.000 1.402 21 I CB -0.565 37.470 38.000 0.058 0.000 1.069 21 I HN 0.770 nan 8.210 nan 0.000 0.424 22 A N 0.539 123.464 122.820 0.175 0.000 2.019 22 A HA -0.234 4.088 4.320 0.003 0.000 0.219 22 A C 2.176 179.884 177.584 0.205 0.000 1.164 22 A CA 1.121 53.254 52.037 0.159 0.000 0.644 22 A CB -0.822 18.252 19.000 0.122 0.000 0.805 22 A HN 0.440 nan 8.150 nan 0.000 0.449 23 F N 0.585 120.620 119.950 0.142 0.000 2.102 23 F HA -0.206 4.322 4.527 0.003 0.000 0.298 23 F C 2.220 178.060 175.800 0.067 0.000 1.105 23 F CA 2.344 60.399 58.000 0.092 0.000 1.239 23 F CB -0.335 38.706 39.000 0.068 0.000 0.991 23 F HN 0.402 nan 8.300 nan 0.000 0.474 24 H N -0.432 118.704 119.070 0.110 0.000 2.495 24 H HA 0.033 4.592 4.556 0.004 0.000 0.287 24 H C 2.292 177.600 175.328 -0.033 0.000 1.033 24 H CA 1.500 57.555 56.048 0.011 0.000 1.307 24 H CB -0.362 29.454 29.762 0.089 0.000 1.401 24 H HN 0.309 nan 8.280 nan 0.000 0.555 25 I N 0.016 120.661 120.570 0.125 0.000 2.233 25 I HA -0.204 3.968 4.170 0.003 0.000 0.243 25 I C 2.521 178.638 176.117 -0.001 0.000 1.093 25 I CA 0.960 62.301 61.300 0.067 0.000 1.380 25 I CB -0.289 37.759 38.000 0.080 0.000 1.067 25 I HN 0.305 nan 8.210 nan 0.000 0.413 26 A N 0.813 123.601 122.820 -0.053 0.000 1.902 26 A HA -0.248 4.074 4.320 0.003 0.000 0.217 26 A C 2.425 179.903 177.584 -0.176 0.000 1.181 26 A CA 1.770 53.739 52.037 -0.112 0.000 0.623 26 A CB -0.657 18.254 19.000 -0.148 0.000 0.818 26 A HN 0.358 nan 8.150 nan 0.000 0.443 27 R N -0.512 119.815 120.500 -0.288 0.000 2.096 27 R HA -0.079 4.263 4.340 0.003 0.000 0.235 27 R C 1.756 177.975 176.300 -0.136 0.000 1.127 27 R CA 1.772 57.696 56.100 -0.294 0.000 0.968 27 R CB -0.282 29.767 30.300 -0.418 0.000 0.861 27 R HN 0.303 nan 8.270 nan 0.000 0.440 28 V N 0.661 120.531 119.914 -0.073 0.000 2.488 28 V HA -0.053 4.069 4.120 0.003 0.000 0.246 28 V C 2.369 178.454 176.094 -0.015 0.000 1.046 28 V CA 1.544 63.831 62.300 -0.022 0.000 1.053 28 V CB -0.161 31.673 31.823 0.019 0.000 0.679 28 V HN 0.516 nan 8.190 nan 0.000 0.458 29 A N -0.883 121.927 122.820 -0.017 0.000 1.972 29 A HA -0.252 4.070 4.320 0.003 0.000 0.219 29 A C 2.169 179.744 177.584 -0.015 0.000 1.169 29 A CA 1.721 53.755 52.037 -0.005 0.000 0.635 29 A CB -0.350 18.649 19.000 -0.001 0.000 0.810 29 A HN 0.604 nan 8.150 nan 0.000 0.446 30 Q N -0.780 118.996 119.800 -0.040 0.000 2.096 30 Q HA -0.133 4.209 4.340 0.003 0.000 0.197 30 Q C 1.883 177.864 176.000 -0.031 0.000 0.964 30 Q CA 1.283 57.062 55.803 -0.041 0.000 0.838 30 Q CB -0.132 28.565 28.738 -0.068 0.000 0.906 30 Q HN 0.761 nan 8.270 nan 0.000 0.444 31 E N 0.406 120.584 120.200 -0.036 0.000 2.209 31 E HA -0.180 4.172 4.350 0.003 0.000 0.196 31 E C 1.240 177.836 176.600 -0.007 0.000 0.993 31 E CA 0.727 57.114 56.400 -0.023 0.000 0.819 31 E CB 0.178 29.863 29.700 -0.024 0.000 0.745 31 E HN 0.210 nan 8.360 nan 0.000 0.477 32 Q N -0.624 119.176 119.800 -0.000 0.000 2.222 32 Q HA 0.137 4.479 4.340 0.003 0.000 0.206 32 Q C 0.472 176.482 176.000 0.017 0.000 0.877 32 Q CA 0.419 56.231 55.803 0.014 0.000 0.958 32 Q CB 1.091 29.845 28.738 0.026 0.000 1.075 32 Q HN 0.351 nan 8.270 nan 0.000 0.483 33 G N 0.893 109.698 108.800 0.007 0.000 2.256 33 G HA2 -0.218 3.744 3.960 0.003 0.000 0.272 33 G HA3 -0.218 3.744 3.960 0.003 0.000 0.272 33 G C 0.054 174.959 174.900 0.009 0.000 1.076 33 G CA 0.250 45.354 45.100 0.007 0.000 0.882 33 G HN 0.523 nan 8.290 nan 0.000 0.497 34 A N -0.465 122.357 122.820 0.004 0.000 2.312 34 A HA 0.795 5.117 4.320 0.003 0.000 0.328 34 A C 0.399 177.982 177.584 -0.002 0.000 1.158 34 A CA -0.270 51.770 52.037 0.006 0.000 0.821 34 A CB 0.979 19.983 19.000 0.008 0.000 1.170 34 A HN 0.553 nan 8.150 nan 0.000 0.490 35 Q N 2.125 121.925 119.800 0.001 0.000 2.337 35 Q HA 0.434 4.776 4.340 0.003 0.000 0.255 35 Q C -1.155 174.843 176.000 -0.003 0.000 0.997 35 Q CA -0.094 55.708 55.803 -0.003 0.000 0.925 35 Q CB 0.338 29.076 28.738 -0.001 0.000 1.212 35 Q HN 0.709 nan 8.270 nan 0.000 0.436 36 L N 3.147 124.365 121.223 -0.008 0.000 2.379 36 L HA 0.554 4.896 4.340 0.003 0.000 0.269 36 L C -0.420 176.447 176.870 -0.004 0.000 1.084 36 L CA -0.962 53.874 54.840 -0.007 0.000 0.802 36 L CB 1.686 43.736 42.059 -0.016 0.000 1.175 36 L HN 0.340 nan 8.230 nan 0.000 0.448 37 V N 3.619 123.533 119.914 -0.001 0.000 2.447 37 V HA 0.387 4.509 4.120 0.003 0.000 0.292 37 V C -0.110 175.988 176.094 0.007 0.000 1.021 37 V CA -0.389 61.913 62.300 0.002 0.000 0.850 37 V CB 1.801 33.624 31.823 0.001 0.000 1.005 37 V HN 0.487 nan 8.190 nan 0.000 0.426 38 L N 4.462 125.691 121.223 0.011 0.000 2.334 38 L HA 0.806 5.148 4.340 0.003 0.000 0.275 38 L C 0.472 177.358 176.870 0.027 0.000 1.036 38 L CA -0.344 54.509 54.840 0.021 0.000 0.807 38 L CB 2.049 44.124 42.059 0.027 0.000 1.231 38 L HN 0.742 nan 8.230 nan 0.000 0.438 39 T N -1.068 113.507 114.554 0.035 0.000 2.887 39 T HA 0.812 5.164 4.350 0.003 0.000 0.288 39 T C -0.221 174.518 174.700 0.064 0.000 1.021 39 T CA -0.695 61.432 62.100 0.046 0.000 1.000 39 T CB 2.075 70.971 68.868 0.046 0.000 1.034 39 T HN 0.754 nan 8.240 nan 0.000 0.467 40 G N 0.601 109.450 108.800 0.081 0.000 2.574 40 G HA2 0.566 4.528 3.960 0.003 0.000 0.299 40 G HA3 0.566 4.528 3.960 0.003 0.000 0.299 40 G C -0.510 174.488 174.900 0.164 0.000 1.298 40 G CA -0.914 44.248 45.100 0.103 0.000 0.952 40 G HN 0.641 nan 8.290 nan 0.000 0.477 41 F N 0.766 120.716 119.950 -0.001 0.000 2.202 41 F HA 0.257 4.787 4.527 0.005 0.000 0.279 41 F C 1.494 177.284 175.800 -0.017 0.000 1.077 41 F CA 1.791 59.779 58.000 -0.019 0.000 1.193 41 F CB 0.205 39.168 39.000 -0.061 0.000 1.090 41 F HN 0.481 nan 8.300 nan 0.000 0.516 42 D N -0.789 119.111 120.400 -0.834 0.000 3.084 42 D HA 0.157 4.799 4.640 0.003 0.000 0.294 42 D C 0.541 176.616 176.300 -0.375 0.000 1.165 42 D CA 0.250 53.705 54.000 -0.909 0.000 1.008 42 D CB 0.307 40.302 40.800 -1.341 0.000 1.266 42 D HN 0.116 nan 8.370 nan 0.000 0.449 43 R N 1.473 121.817 120.500 -0.259 0.000 4.138 43 R HA 0.276 4.618 4.340 0.003 0.000 0.206 43 R C 1.040 177.292 176.300 -0.080 0.000 1.667 43 R CA -0.145 55.873 56.100 -0.137 0.000 1.481 43 R CB 0.164 30.405 30.300 -0.099 0.000 1.388 43 R HN 0.307 nan 8.270 nan 0.000 0.776 44 L N 0.435 121.614 121.223 -0.073 0.000 2.083 44 L HA -0.217 4.125 4.340 0.003 0.000 0.209 44 L C 2.312 179.168 176.870 -0.023 0.000 1.083 44 L CA 1.659 56.479 54.840 -0.034 0.000 0.752 44 L CB -0.222 41.819 42.059 -0.029 0.000 0.899 44 L HN 0.449 nan 8.230 nan 0.000 0.433 45 R N -0.212 120.269 120.500 -0.031 0.000 2.081 45 R HA -0.173 4.169 4.340 0.003 0.000 0.235 45 R C 2.292 178.581 176.300 -0.018 0.000 1.131 45 R CA 1.229 57.315 56.100 -0.023 0.000 0.960 45 R CB -0.391 29.892 30.300 -0.028 0.000 0.856 45 R HN 0.314 nan 8.270 nan 0.000 0.436 46 L N 1.485 122.692 121.223 -0.025 0.000 2.017 46 L HA -0.127 4.215 4.340 0.003 0.000 0.208 46 L C 2.375 179.238 176.870 -0.011 0.000 1.073 46 L CA 1.426 56.252 54.840 -0.022 0.000 0.745 46 L CB -0.219 41.822 42.059 -0.030 0.000 0.894 46 L HN 0.229 nan 8.230 nan 0.000 0.432 47 I N -3.207 117.362 120.570 -0.002 0.000 2.493 47 I HA -0.204 3.968 4.170 0.003 0.000 0.254 47 I C 2.317 178.453 176.117 0.033 0.000 1.160 47 I CA 0.856 62.169 61.300 0.021 0.000 1.445 47 I CB -0.542 37.479 38.000 0.036 0.000 1.086 47 I HN 0.346 nan 8.210 nan 0.000 0.433 48 Q N 1.617 121.428 119.800 0.018 0.000 2.061 48 Q HA -0.234 4.108 4.340 0.003 0.000 0.204 48 Q C 2.374 178.388 176.000 0.023 0.000 0.984 48 Q CA 1.920 57.735 55.803 0.020 0.000 0.846 48 Q CB -0.461 28.281 28.738 0.007 0.000 0.902 48 Q HN 0.612 nan 8.270 nan 0.000 0.421 49 R N 0.101 120.608 120.500 0.011 0.000 2.096 49 R HA -0.153 4.189 4.340 0.003 0.000 0.240 49 R C 2.177 178.488 176.300 0.019 0.000 1.139 49 R CA 1.331 57.436 56.100 0.007 0.000 0.952 49 R CB -0.081 30.215 30.300 -0.008 0.000 0.854 49 R HN 0.189 nan 8.270 nan 0.000 0.436 50 I N 0.772 121.353 120.570 0.019 0.000 2.233 50 I HA -0.185 3.987 4.170 0.003 0.000 0.243 50 I C 2.480 178.700 176.117 0.171 0.000 1.093 50 I CA 1.808 63.123 61.300 0.024 0.000 1.380 50 I CB -1.632 36.345 38.000 -0.039 0.000 1.067 50 I HN 0.358 nan 8.210 nan 0.000 0.413 51 T N -1.475 113.176 114.554 0.162 0.000 2.929 51 T HA -0.161 4.191 4.350 0.003 0.000 0.271 51 T C 1.314 176.087 174.700 0.121 0.000 1.085 51 T CA 1.239 63.444 62.100 0.175 0.000 1.125 51 T CB -0.446 68.482 68.868 0.100 0.000 0.874 51 T HN 0.165 nan 8.240 nan 0.000 0.494 52 D N 1.457 121.911 120.400 0.089 0.000 2.310 52 D HA 0.006 4.648 4.640 0.003 0.000 0.212 52 D C 2.017 178.362 176.300 0.075 0.000 0.965 52 D CA 0.542 54.578 54.000 0.059 0.000 0.879 52 D CB -0.208 40.614 40.800 0.037 0.000 0.921 52 D HN 0.485 nan 8.370 nan 0.000 0.510 53 R N -0.001 120.580 120.500 0.135 0.000 2.325 53 R HA 0.174 4.516 4.340 0.003 0.000 0.214 53 R C 0.387 176.794 176.300 0.178 0.000 0.961 53 R CA -0.050 56.149 56.100 0.164 0.000 1.086 53 R CB 0.215 30.627 30.300 0.185 0.000 1.037 53 R HN 0.171 nan 8.270 nan 0.000 0.493 54 L N 0.869 122.138 121.223 0.077 0.000 2.399 54 L HA 0.196 4.538 4.340 0.003 0.000 0.266 54 L C -1.188 175.647 176.870 -0.058 0.000 1.114 54 L CA -2.015 52.772 54.840 -0.088 0.000 0.804 54 L CB 0.892 42.859 42.059 -0.153 0.000 1.146 54 L HN -0.210 nan 8.230 nan 0.000 0.451 55 P HA -0.177 nan 4.420 nan 0.000 0.218 55 P C -0.369 176.909 177.300 -0.038 0.000 1.152 55 P CA 1.164 64.231 63.100 -0.054 0.000 0.857 55 P CB 0.224 31.883 31.700 -0.068 0.000 0.787 56 A N -1.530 121.264 122.820 -0.044 0.000 2.527 56 A HA 0.563 4.885 4.320 0.003 0.000 0.293 56 A C -0.894 176.676 177.584 -0.023 0.000 1.117 56 A CA -0.835 51.185 52.037 -0.028 0.000 0.723 56 A CB 1.176 20.160 19.000 -0.027 0.000 1.313 56 A HN -0.023 nan 8.150 nan 0.000 0.411 57 K N 0.521 120.913 120.400 -0.013 0.000 2.234 57 K HA 0.732 5.054 4.320 0.003 0.000 0.282 57 K C -0.371 176.224 176.600 -0.008 0.000 1.039 57 K CA -0.050 56.233 56.287 -0.007 0.000 0.928 57 K CB 1.487 33.985 32.500 -0.003 0.000 1.039 57 K HN 0.980 nan 8.250 nan 0.000 0.470 58 A N 3.672 126.489 122.820 -0.006 0.000 2.486 58 A HA 0.535 4.857 4.320 0.003 0.000 0.300 58 A C -2.759 174.825 177.584 -0.000 0.000 1.048 58 A CA -1.710 50.324 52.037 -0.005 0.000 0.696 58 A CB 0.958 19.952 19.000 -0.009 0.000 1.278 58 A HN 0.608 nan 8.150 nan 0.000 0.405 59 P HA 0.245 nan 4.420 nan 0.000 0.265 59 P C -0.874 176.429 177.300 0.004 0.000 1.193 59 P CA 0.125 63.225 63.100 0.000 0.000 0.765 59 P CB 0.408 32.107 31.700 -0.002 0.000 0.823 60 L N 4.244 125.470 121.223 0.005 0.000 2.316 60 L HA 0.420 4.762 4.340 0.003 0.000 0.280 60 L C -0.899 175.974 176.870 0.006 0.000 1.006 60 L CA -0.650 54.196 54.840 0.011 0.000 0.836 60 L CB 0.511 42.579 42.059 0.015 0.000 1.221 60 L HN 0.245 nan 8.230 nan 0.000 0.418 61 L N 3.347 124.576 121.223 0.009 0.000 2.334 61 L HA 0.503 4.845 4.340 0.003 0.000 0.270 61 L C -0.071 176.810 176.870 0.018 0.000 1.018 61 L CA -0.738 54.102 54.840 0.001 0.000 0.811 61 L CB 1.945 44.002 42.059 -0.003 0.000 1.271 61 L HN 0.576 nan 8.230 nan 0.000 0.443 62 E N 1.741 121.941 120.200 0.000 0.000 2.200 62 E HA 0.446 4.798 4.350 0.003 0.000 0.283 62 E C -1.571 175.115 176.600 0.144 0.000 1.015 62 E CA -0.629 55.803 56.400 0.053 0.000 0.819 62 E CB 1.424 31.121 29.700 -0.006 0.000 1.081 62 E HN 0.291 nan 8.360 nan 0.000 0.397 63 L N 4.999 126.382 121.223 0.267 0.000 2.482 63 L HA 0.365 4.707 4.340 0.003 0.000 0.269 63 L C -1.860 175.175 176.870 0.275 0.000 0.967 63 L CA -0.489 54.545 54.840 0.323 0.000 0.851 63 L CB 1.935 44.081 42.059 0.145 0.000 1.242 63 L HN 0.445 nan 8.230 nan 0.000 0.404 64 D N 3.446 123.939 120.400 0.156 0.000 2.453 64 D HA 0.216 4.858 4.640 0.003 0.000 0.238 64 D C 1.135 177.338 176.300 -0.162 0.000 1.088 64 D CA -0.170 53.806 54.000 -0.041 0.000 0.854 64 D CB 1.634 42.366 40.800 -0.113 0.000 1.076 64 D HN 0.404 nan 8.370 nan 0.000 0.533 65 V N 2.162 121.975 119.914 -0.169 0.000 2.660 65 V HA -0.244 3.878 4.120 0.003 0.000 0.257 65 V C 1.580 177.593 176.094 -0.135 0.000 1.088 65 V CA 1.497 63.735 62.300 -0.104 0.000 1.106 65 V CB -0.747 31.026 31.823 -0.083 0.000 0.686 65 V HN 0.533 nan 8.190 nan 0.000 0.481 66 Q N 0.807 120.437 119.800 -0.283 0.000 2.331 66 Q HA 0.054 4.396 4.340 0.003 0.000 0.203 66 Q C 1.029 176.990 176.000 -0.065 0.000 0.944 66 Q CA 0.552 56.195 55.803 -0.267 0.000 0.892 66 Q CB -0.032 28.491 28.738 -0.358 0.000 0.983 66 Q HN 0.842 nan 8.270 nan 0.000 0.482 67 N N 1.036 119.655 118.700 -0.134 0.000 2.405 67 N HA -0.061 4.681 4.740 0.003 0.000 0.260 67 N C 0.575 176.097 175.510 0.020 0.000 1.152 67 N CA -0.160 52.821 53.050 -0.115 0.000 0.948 67 N CB 0.743 38.967 38.487 -0.439 0.000 1.111 67 N HN -0.060 nan 8.380 nan 0.000 0.485 68 E N 2.609 122.844 120.200 0.059 0.000 2.153 68 E HA -0.196 4.156 4.350 0.003 0.000 0.194 68 E C 0.955 177.616 176.600 0.101 0.000 0.988 68 E CA 1.416 57.867 56.400 0.085 0.000 0.811 68 E CB 0.170 29.911 29.700 0.069 0.000 0.746 68 E HN 0.698 nan 8.360 nan 0.000 0.466 69 E N -1.312 118.963 120.200 0.125 0.000 2.072 69 E HA -0.157 4.195 4.350 0.003 0.000 0.191 69 E C 1.808 178.518 176.600 0.183 0.000 0.985 69 E CA 1.045 57.531 56.400 0.142 0.000 0.801 69 E CB -0.085 29.701 29.700 0.144 0.000 0.750 69 E HN 0.376 nan 8.360 nan 0.000 0.452 70 H N -0.439 118.650 119.070 0.032 0.000 2.353 70 H HA -0.114 4.444 4.556 0.003 0.000 0.300 70 H C 1.680 177.024 175.328 0.027 0.000 1.090 70 H CA 0.995 57.061 56.048 0.030 0.000 1.327 70 H CB -0.145 29.640 29.762 0.038 0.000 1.383 70 H HN 0.074 nan 8.280 nan 0.000 0.508 71 L N 0.273 121.597 121.223 0.167 0.000 1.994 71 L HA -0.069 4.273 4.340 0.003 0.000 0.208 71 L C 2.574 179.484 176.870 0.065 0.000 1.071 71 L CA 1.856 56.755 54.840 0.099 0.000 0.745 71 L CB -1.412 40.704 42.059 0.095 0.000 0.892 71 L HN 0.300 nan 8.230 nan 0.000 0.431 72 A N -0.952 121.908 122.820 0.066 0.000 1.978 72 A HA -0.186 4.136 4.320 0.003 0.000 0.220 72 A C 2.374 179.975 177.584 0.030 0.000 1.170 72 A CA 1.974 54.038 52.037 0.044 0.000 0.636 72 A CB -0.678 18.349 19.000 0.045 0.000 0.810 72 A HN 0.554 nan 8.150 nan 0.000 0.448 73 S N -1.189 114.529 115.700 0.029 0.000 2.548 73 S HA 0.194 4.666 4.470 0.003 0.000 0.215 73 S C 1.700 176.300 174.600 0.001 0.000 0.976 73 S CA 0.387 58.591 58.200 0.007 0.000 0.908 73 S CB -0.325 62.868 63.200 -0.011 0.000 0.781 73 S HN 0.436 nan 8.310 nan 0.000 0.519 74 L N 1.226 122.456 121.223 0.013 0.000 2.012 74 L HA -0.109 4.233 4.340 0.003 0.000 0.210 74 L C 2.939 179.808 176.870 -0.003 0.000 1.073 74 L CA 1.758 56.603 54.840 0.008 0.000 0.748 74 L CB -0.958 41.114 42.059 0.021 0.000 0.891 74 L HN 0.511 nan 8.230 nan 0.000 0.431 75 A N -0.146 122.671 122.820 -0.005 0.000 1.883 75 A HA -0.204 4.118 4.320 0.003 0.000 0.217 75 A C 2.292 179.872 177.584 -0.008 0.000 1.186 75 A CA 1.900 53.931 52.037 -0.010 0.000 0.624 75 A CB -1.413 17.581 19.000 -0.011 0.000 0.822 75 A HN 0.530 nan 8.150 nan 0.000 0.444 76 G N -0.794 108.003 108.800 -0.005 0.000 2.418 76 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 76 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 76 G C 1.763 176.658 174.900 -0.009 0.000 1.158 76 G CA 0.907 46.004 45.100 -0.006 0.000 0.771 76 G HN 0.579 nan 8.290 nan 0.000 0.545 77 R N -0.264 120.228 120.500 -0.013 0.000 2.092 77 R HA 0.003 4.345 4.340 0.003 0.000 0.231 77 R C 2.640 178.932 176.300 -0.013 0.000 1.119 77 R CA 1.029 57.118 56.100 -0.017 0.000 0.970 77 R CB -0.473 29.811 30.300 -0.027 0.000 0.864 77 R HN 0.312 nan 8.270 nan 0.000 0.440 78 V N 0.654 120.562 119.914 -0.010 0.000 2.307 78 V HA -0.231 3.891 4.120 0.003 0.000 0.245 78 V C 2.165 178.254 176.094 -0.007 0.000 1.045 78 V CA 2.181 64.476 62.300 -0.008 0.000 1.024 78 V CB -0.616 31.202 31.823 -0.009 0.000 0.651 78 V HN 0.392 nan 8.190 nan 0.000 0.449 79 T N -0.324 114.226 114.554 -0.007 0.000 2.653 79 T HA -0.319 4.033 4.350 0.003 0.000 0.268 79 T C 1.861 176.558 174.700 -0.004 0.000 1.035 79 T CA 2.092 64.189 62.100 -0.004 0.000 1.154 79 T CB -0.322 68.544 68.868 -0.003 0.000 0.862 79 T HN 0.636 nan 8.240 nan 0.000 0.441 80 E N 0.709 120.906 120.200 -0.006 0.000 2.153 80 E HA -0.095 4.257 4.350 0.003 0.000 0.194 80 E C 2.315 178.911 176.600 -0.006 0.000 0.988 80 E CA 0.905 57.301 56.400 -0.006 0.000 0.811 80 E CB -0.161 29.534 29.700 -0.008 0.000 0.746 80 E HN 0.517 nan 8.360 nan 0.000 0.466 81 A N 1.198 124.014 122.820 -0.007 0.000 1.930 81 A HA -0.065 4.257 4.320 0.003 0.000 0.215 81 A C 2.127 179.708 177.584 -0.004 0.000 1.176 81 A CA 1.187 53.220 52.037 -0.006 0.000 0.632 81 A CB -0.469 18.527 19.000 -0.006 0.000 0.819 81 A HN 0.481 nan 8.150 nan 0.000 0.445 82 I N -4.494 116.074 120.570 -0.004 0.000 3.783 82 I HA 0.496 4.668 4.170 0.003 0.000 0.310 82 I C 0.869 176.985 176.117 -0.002 0.000 1.274 82 I CA 0.375 61.674 61.300 -0.003 0.000 1.294 82 I CB -0.199 37.800 38.000 -0.002 0.000 1.051 82 I HN 0.383 nan 8.210 nan 0.000 0.435 83 G N 2.009 110.808 108.800 -0.002 0.000 3.067 83 G HA2 0.159 4.121 3.960 0.003 0.000 0.686 83 G HA3 0.159 4.121 3.960 0.003 0.000 0.686 83 G C -0.153 174.747 174.900 -0.000 0.000 1.119 83 G CA -0.580 44.520 45.100 -0.001 0.000 0.790 83 G HN 0.760 nan 8.290 nan 0.000 0.605 84 A N 0.924 123.744 122.820 0.000 0.000 2.565 84 A HA 0.655 4.977 4.320 0.003 0.000 0.237 84 A C 2.137 179.722 177.584 0.003 0.000 1.053 84 A CA 2.575 54.613 52.037 0.001 0.000 0.755 84 A CB 0.072 19.073 19.000 0.001 0.000 0.980 84 A HN 3.018 nan 8.150 nan 0.000 0.506 85 G N 2.019 110.821 108.800 0.004 0.000 2.336 85 G HA2 -0.246 3.716 3.960 0.003 0.000 0.233 85 G HA3 -0.246 3.716 3.960 0.003 0.000 0.233 85 G C 0.351 175.254 174.900 0.005 0.000 1.053 85 G CA 0.249 45.352 45.100 0.005 0.000 0.625 85 G HN 0.873 nan 8.290 nan 0.000 0.511 86 N N 1.377 120.079 118.700 0.004 0.000 2.503 86 N HA 0.582 5.324 4.740 0.003 0.000 0.267 86 N C 0.134 175.646 175.510 0.003 0.000 1.214 86 N CA 0.411 53.463 53.050 0.003 0.000 0.959 86 N CB 1.065 39.553 38.487 0.002 0.000 1.142 86 N HN 0.545 nan 8.380 nan 0.000 0.455 87 K N 0.555 120.957 120.400 0.003 0.000 2.466 87 K HA 0.497 4.819 4.320 0.003 0.000 0.260 87 K C -0.581 176.018 176.600 -0.001 0.000 1.011 87 K CA -0.744 55.544 56.287 0.002 0.000 0.871 87 K CB 1.856 34.361 32.500 0.008 0.000 1.404 87 K HN 0.237 nan 8.250 nan 0.000 0.450 88 L N 1.530 122.748 121.223 -0.007 0.000 2.395 88 L HA 0.158 4.500 4.340 0.003 0.000 0.269 88 L C 0.461 177.327 176.870 -0.007 0.000 1.133 88 L CA -0.035 54.800 54.840 -0.009 0.000 0.812 88 L CB 0.601 42.649 42.059 -0.018 0.000 1.125 88 L HN 0.663 nan 8.230 nan 0.000 0.452 89 D N 1.138 121.536 120.400 -0.003 0.000 2.417 89 D HA 0.198 4.840 4.640 0.003 0.000 0.207 89 D C 0.569 176.871 176.300 0.003 0.000 1.075 89 D CA 0.369 54.369 54.000 0.000 0.000 0.851 89 D CB 1.291 42.093 40.800 0.003 0.000 0.976 89 D HN 0.643 nan 8.370 nan 0.000 0.505 90 G N 0.063 108.864 108.800 0.003 0.000 2.755 90 G HA2 0.477 4.439 3.960 0.003 0.000 0.297 90 G HA3 0.477 4.439 3.960 0.003 0.000 0.297 90 G C -1.625 173.281 174.900 0.010 0.000 1.441 90 G CA -0.352 44.755 45.100 0.011 0.000 0.964 90 G HN -0.070 nan 8.290 nan 0.000 0.540 91 V N 1.319 121.243 119.914 0.016 0.000 2.577 91 V HA 0.558 4.680 4.120 0.003 0.000 0.303 91 V C -0.424 175.709 176.094 0.065 0.000 1.042 91 V CA -0.701 61.611 62.300 0.020 0.000 0.872 91 V CB 1.953 33.765 31.823 -0.018 0.000 0.998 91 V HN 0.663 nan 8.190 nan 0.000 0.423 92 V N 4.628 124.588 119.914 0.077 0.000 2.334 92 V HA 0.370 4.492 4.120 0.003 0.000 0.281 92 V C -0.139 176.047 176.094 0.152 0.000 1.016 92 V CA -0.620 61.751 62.300 0.118 0.000 0.832 92 V CB 1.138 33.013 31.823 0.086 0.000 0.999 92 V HN 0.868 nan 8.190 nan 0.000 0.439 93 H N 3.947 123.104 119.070 0.145 0.000 2.594 93 H HA 0.419 4.979 4.556 0.005 0.000 0.304 93 H C -0.216 175.198 175.328 0.144 0.000 1.068 93 H CA 0.080 56.232 56.048 0.172 0.000 1.308 93 H CB 1.656 31.631 29.762 0.356 0.000 1.409 93 H HN 0.610 nan 8.280 nan 0.000 0.460 94 S N 6.899 122.575 115.700 -0.040 0.000 2.569 94 S HA 0.334 4.806 4.470 0.003 0.000 0.215 94 S C -0.538 174.032 174.600 -0.050 0.000 1.096 94 S CA -0.517 57.710 58.200 0.045 0.000 1.183 94 S CB -0.572 62.669 63.200 0.069 0.000 1.324 94 S HN 0.574 nan 8.310 nan 0.000 0.421 95 I N 1.615 122.068 120.570 -0.194 0.000 2.441 95 I HA 0.719 4.891 4.170 0.003 0.000 0.295 95 I C 0.425 176.578 176.117 0.060 0.000 0.994 95 I CA -0.666 60.536 61.300 -0.164 0.000 1.144 95 I CB 2.085 39.834 38.000 -0.419 0.000 1.314 95 I HN 0.457 nan 8.210 nan 0.000 0.445 96 G N 5.452 114.294 108.800 0.071 0.000 2.766 96 G HA2 0.635 4.597 3.960 0.003 0.000 0.297 96 G HA3 0.635 4.597 3.960 0.003 0.000 0.297 96 G C -1.977 173.030 174.900 0.179 0.000 1.431 96 G CA -0.299 44.877 45.100 0.126 0.000 1.042 96 G HN 0.368 nan 8.290 nan 0.000 0.542 97 F N 1.843 121.777 119.950 -0.027 0.000 2.678 97 F HA 0.876 5.405 4.527 0.003 0.000 0.308 97 F C -1.380 174.393 175.800 -0.045 0.000 1.118 97 F CA -1.296 56.674 58.000 -0.049 0.000 0.959 97 F CB 2.637 41.576 39.000 -0.101 0.000 1.305 97 F HN 0.658 nan 8.300 nan 0.000 0.443 98 M N 6.012 124.873 119.600 -1.231 0.000 2.390 98 M HA 0.387 4.869 4.480 0.003 0.000 0.235 98 M C -2.988 172.719 176.300 -0.989 0.000 0.977 98 M CA -1.290 53.469 55.300 -0.902 0.000 0.868 98 M CB 1.233 33.602 32.600 -0.385 0.000 2.263 98 M HN 0.241 nan 8.290 nan 0.000 0.456 99 P HA 0.090 nan 4.420 nan 0.000 0.267 99 P C 0.169 177.329 177.300 -0.233 0.000 1.201 99 P CA -0.030 62.828 63.100 -0.403 0.000 0.775 99 P CB 0.581 32.163 31.700 -0.197 0.000 0.854 100 Q N 1.075 120.798 119.800 -0.127 0.000 2.197 100 Q HA -0.163 4.179 4.340 0.003 0.000 0.207 100 Q C 1.830 177.806 176.000 -0.040 0.000 0.984 100 Q CA 2.384 58.149 55.803 -0.064 0.000 0.869 100 Q CB -1.514 27.209 28.738 -0.025 0.000 0.906 100 Q HN 0.667 nan 8.270 nan 0.000 0.426 101 T N -1.932 112.590 114.554 -0.054 0.000 2.737 101 T HA -0.118 4.234 4.350 0.003 0.000 0.269 101 T C 1.670 176.362 174.700 -0.014 0.000 1.040 101 T CA 1.436 63.512 62.100 -0.040 0.000 1.142 101 T CB -0.469 68.354 68.868 -0.076 0.000 0.861 101 T HN 0.400 nan 8.240 nan 0.000 0.456 102 G N 0.220 108.996 108.800 -0.040 0.000 3.502 102 G HA2 0.573 4.535 3.960 0.003 0.000 0.267 102 G HA3 0.573 4.535 3.960 0.003 0.000 0.267 102 G C -0.082 174.933 174.900 0.191 0.000 1.090 102 G CA -0.503 44.655 45.100 0.096 0.000 0.795 102 G HN 0.554 nan 8.290 nan 0.000 0.535 103 M N -0.386 119.262 119.600 0.079 0.000 2.342 103 M HA 0.467 4.949 4.480 0.003 0.000 0.276 103 M C -0.102 176.216 176.300 0.032 0.000 1.054 103 M CA 0.552 55.877 55.300 0.043 0.000 0.930 103 M CB 0.779 33.347 32.600 -0.055 0.000 1.929 103 M HN 0.681 nan 8.290 nan 0.000 0.492 104 G N 3.091 111.926 108.800 0.058 0.000 2.348 104 G HA2 -0.096 3.866 3.960 0.003 0.000 0.199 104 G HA3 -0.096 3.866 3.960 0.003 0.000 0.199 104 G C -0.431 174.504 174.900 0.057 0.000 1.235 104 G CA 0.008 45.138 45.100 0.048 0.000 1.264 104 G HN 0.916 nan 8.290 nan 0.000 0.543 105 I N 1.984 122.582 120.570 0.047 0.000 3.030 105 I HA 0.333 4.505 4.170 0.003 0.000 0.270 105 I C 0.914 177.065 176.117 0.056 0.000 1.211 105 I CA 0.113 61.441 61.300 0.047 0.000 1.479 105 I CB -0.473 37.548 38.000 0.036 0.000 1.105 105 I HN 0.466 nan 8.210 nan 0.000 0.447 106 N N 1.937 120.674 118.700 0.061 0.000 2.412 106 N HA 0.046 4.788 4.740 0.003 0.000 0.254 106 N C -2.476 173.097 175.510 0.105 0.000 1.232 106 N CA -1.098 51.996 53.050 0.073 0.000 0.880 106 N CB 0.283 38.808 38.487 0.063 0.000 1.076 106 N HN 0.027 nan 8.380 nan 0.000 0.458 107 P HA 0.018 nan 4.420 nan 0.000 0.268 107 P C 0.353 177.775 177.300 0.203 0.000 1.204 107 P CA -0.103 63.077 63.100 0.133 0.000 0.768 107 P CB 0.251 32.027 31.700 0.128 0.000 0.842 108 F N 2.977 122.943 119.950 0.026 0.000 2.154 108 F HA -0.203 4.327 4.527 0.005 0.000 0.301 108 F C 1.475 177.474 175.800 0.332 0.000 1.087 108 F CA 1.659 59.703 58.000 0.073 0.000 1.274 108 F CB -0.317 38.535 39.000 -0.246 0.000 1.009 108 F HN 0.180 nan 8.300 nan 0.000 0.485 109 F N 0.291 120.378 119.950 0.229 0.000 2.802 109 F HA -0.008 4.521 4.527 0.003 0.000 0.300 109 F C 1.706 177.550 175.800 0.074 0.000 1.168 109 F CA 0.432 58.514 58.000 0.136 0.000 1.433 109 F CB -0.788 38.304 39.000 0.154 0.000 1.115 109 F HN 0.047 nan 8.300 nan 0.000 0.582 110 D N -0.294 120.248 120.400 0.236 0.000 2.395 110 D HA 0.183 4.825 4.640 0.003 0.000 0.213 110 D C 0.743 177.065 176.300 0.037 0.000 1.110 110 D CA 0.164 54.237 54.000 0.121 0.000 0.835 110 D CB 0.368 41.231 40.800 0.105 0.000 0.965 110 D HN 0.034 nan 8.370 nan 0.000 0.505 111 A N 2.970 125.789 122.820 -0.003 0.000 2.350 111 A HA 0.379 4.701 4.320 0.003 0.000 0.293 111 A C -2.131 175.306 177.584 -0.246 0.000 1.231 111 A CA -0.982 50.944 52.037 -0.184 0.000 0.883 111 A CB 0.187 18.932 19.000 -0.425 0.000 1.133 111 A HN -0.083 nan 8.150 nan 0.000 0.533 112 P HA 0.007 nan 4.420 nan 0.000 0.275 112 P C 0.276 177.465 177.300 -0.186 0.000 1.227 112 P CA -0.098 62.922 63.100 -0.135 0.000 0.781 112 P CB 0.567 32.217 31.700 -0.083 0.000 0.906 113 Y N 3.675 123.822 120.300 -0.254 0.000 2.151 113 Y HA -0.275 4.276 4.550 0.002 0.000 0.284 113 Y C 2.549 178.324 175.900 -0.208 0.000 1.166 113 Y CA 2.453 60.389 58.100 -0.274 0.000 1.163 113 Y CB -1.164 37.181 38.460 -0.192 0.000 0.974 113 Y HN 0.497 nan 8.280 nan 0.000 0.511 114 A N -0.136 122.583 122.820 -0.167 0.000 1.997 114 A HA -0.246 4.076 4.320 0.003 0.000 0.221 114 A C 1.977 179.413 177.584 -0.245 0.000 1.172 114 A CA 2.201 54.117 52.037 -0.200 0.000 0.645 114 A CB -0.749 18.200 19.000 -0.085 0.000 0.813 114 A HN 0.560 nan 8.150 nan 0.000 0.454 115 D N -0.561 119.692 120.400 -0.246 0.000 2.110 115 D HA -0.050 4.592 4.640 0.003 0.000 0.202 115 D C 2.159 178.262 176.300 -0.328 0.000 0.975 115 D CA 1.416 55.279 54.000 -0.229 0.000 0.839 115 D CB -0.488 40.188 40.800 -0.208 0.000 0.996 115 D HN 0.212 nan 8.370 nan 0.000 0.464 116 V N 0.895 120.511 119.914 -0.496 0.000 2.332 116 V HA -0.217 3.905 4.120 0.003 0.000 0.248 116 V C 2.587 178.389 176.094 -0.487 0.000 1.055 116 V CA 1.866 63.833 62.300 -0.555 0.000 1.038 116 V CB -0.579 30.722 31.823 -0.869 0.000 0.651 116 V HN 0.170 nan 8.190 nan 0.000 0.450 117 S N -0.677 114.547 115.700 -0.793 0.000 2.382 117 S HA -0.261 4.211 4.470 0.003 0.000 0.228 117 S C 2.127 176.575 174.600 -0.255 0.000 1.027 117 S CA 2.060 59.839 58.200 -0.703 0.000 0.991 117 S CB -0.256 62.343 63.200 -1.002 0.000 0.823 117 S HN 0.625 nan 8.310 nan 0.000 0.469 118 K N 0.155 120.449 120.400 -0.176 0.000 2.026 118 K HA -0.062 4.260 4.320 0.003 0.000 0.208 118 K C 2.147 178.802 176.600 0.092 0.000 1.048 118 K CA 1.489 57.780 56.287 0.006 0.000 0.929 118 K CB -0.861 31.676 32.500 0.062 0.000 0.713 118 K HN 0.431 nan 8.250 nan 0.000 0.439 119 G N 0.952 109.771 108.800 0.031 0.000 2.432 119 G HA2 -0.197 3.765 3.960 0.003 0.000 0.219 119 G HA3 -0.197 3.765 3.960 0.003 0.000 0.219 119 G C 1.446 176.389 174.900 0.072 0.000 1.135 119 G CA 0.771 45.896 45.100 0.042 0.000 0.767 119 G HN 0.295 nan 8.290 nan 0.000 0.550 120 I N -0.677 119.924 120.570 0.051 0.000 2.617 120 I HA -0.031 4.141 4.170 0.003 0.000 0.256 120 I C 2.318 178.548 176.117 0.187 0.000 1.167 120 I CA 0.685 62.048 61.300 0.105 0.000 1.469 120 I CB -0.212 37.834 38.000 0.077 0.000 1.098 120 I HN 0.327 nan 8.210 nan 0.000 0.436 121 H N 1.030 120.118 119.070 0.030 0.000 2.363 121 H HA -0.053 4.505 4.556 0.002 0.000 0.301 121 H C 2.366 177.767 175.328 0.122 0.000 1.074 121 H CA 1.302 57.378 56.048 0.046 0.000 1.354 121 H CB 0.382 30.107 29.762 -0.062 0.000 1.397 121 H HN 0.213 nan 8.280 nan 0.000 0.516 122 I N -0.003 120.618 120.570 0.085 0.000 2.400 122 I HA -0.160 4.012 4.170 0.003 0.000 0.248 122 I C 2.173 178.384 176.117 0.158 0.000 1.109 122 I CA 0.776 62.081 61.300 0.008 0.000 1.425 122 I CB 0.085 38.044 38.000 -0.069 0.000 1.094 122 I HN 0.204 nan 8.210 nan 0.000 0.425 123 S N 0.239 116.046 115.700 0.177 0.000 2.446 123 S HA 0.156 4.628 4.470 0.003 0.000 0.225 123 S C 1.727 176.433 174.600 0.176 0.000 1.016 123 S CA 0.885 59.199 58.200 0.191 0.000 0.943 123 S CB 0.294 63.573 63.200 0.132 0.000 0.786 123 S HN 0.492 nan 8.310 nan 0.000 0.508 124 A N 0.015 122.943 122.820 0.180 0.000 2.042 124 A HA 0.345 4.667 4.320 0.003 0.000 0.204 124 A C 1.698 179.404 177.584 0.202 0.000 1.712 124 A CA 0.043 52.168 52.037 0.147 0.000 0.890 124 A CB -1.057 18.033 19.000 0.150 0.000 1.176 124 A HN 0.366 nan 8.150 nan 0.000 0.573 125 Y N 2.314 122.696 120.300 0.136 0.000 2.181 125 Y HA -0.225 4.327 4.550 0.002 0.000 0.288 125 Y C 2.780 178.779 175.900 0.166 0.000 1.146 125 Y CA 2.320 60.501 58.100 0.135 0.000 1.164 125 Y CB -0.148 38.385 38.460 0.123 0.000 0.982 125 Y HN 0.407 nan 8.280 nan 0.000 0.515 126 S N -0.926 114.997 115.700 0.370 0.000 2.462 126 S HA -0.321 4.151 4.470 0.003 0.000 0.243 126 S C 1.859 176.560 174.600 0.169 0.000 1.003 126 S CA 1.357 59.723 58.200 0.277 0.000 0.970 126 S CB -1.249 62.149 63.200 0.331 0.000 0.762 126 S HN 0.679 nan 8.310 nan 0.000 0.510 127 Y N 2.130 122.358 120.300 -0.120 0.000 2.220 127 Y HA 0.191 4.746 4.550 0.008 0.000 0.291 127 Y C 2.588 178.389 175.900 -0.165 0.000 1.129 127 Y CA 0.722 58.635 58.100 -0.311 0.000 1.161 127 Y CB -0.863 37.313 38.460 -0.472 0.000 0.997 127 Y HN 0.349 nan 8.280 nan 0.000 0.522 128 A N -0.537 122.175 122.820 -0.180 0.000 1.897 128 A HA -0.133 4.189 4.320 0.003 0.000 0.215 128 A C 2.428 179.830 177.584 -0.303 0.000 1.181 128 A CA 1.863 53.739 52.037 -0.268 0.000 0.620 128 A CB -1.266 17.555 19.000 -0.300 0.000 0.821 128 A HN 0.538 nan 8.150 nan 0.000 0.443 129 S N -0.685 114.804 115.700 -0.352 0.000 2.383 129 S HA -0.172 4.300 4.470 0.003 0.000 0.227 129 S C 2.063 176.603 174.600 -0.102 0.000 1.026 129 S CA 1.631 59.711 58.200 -0.200 0.000 0.981 129 S CB -0.534 62.618 63.200 -0.080 0.000 0.818 129 S HN 0.483 nan 8.310 nan 0.000 0.472 130 M N 1.655 121.202 119.600 -0.088 0.000 2.117 130 M HA 0.031 4.513 4.480 0.003 0.000 0.262 130 M C 2.412 178.623 176.300 -0.147 0.000 1.065 130 M CA 1.604 56.863 55.300 -0.069 0.000 1.114 130 M CB -0.516 32.089 32.600 0.007 0.000 1.361 130 M HN 0.506 nan 8.290 nan 0.000 0.408 131 A N 0.107 122.776 122.820 -0.252 0.000 1.933 131 A HA -0.225 4.097 4.320 0.003 0.000 0.218 131 A C 2.128 179.588 177.584 -0.206 0.000 1.175 131 A CA 1.994 53.870 52.037 -0.269 0.000 0.628 131 A CB -0.774 18.025 19.000 -0.335 0.000 0.814 131 A HN 0.574 nan 8.150 nan 0.000 0.444 132 K N -0.314 119.988 120.400 -0.165 0.000 2.211 132 K HA -0.037 4.285 4.320 0.003 0.000 0.203 132 K C 1.999 178.542 176.600 -0.096 0.000 1.050 132 K CA 1.111 57.328 56.287 -0.117 0.000 0.945 132 K CB -0.251 32.197 32.500 -0.086 0.000 0.732 132 K HN 0.380 nan 8.250 nan 0.000 0.451 133 A N 0.812 123.580 122.820 -0.087 0.000 1.898 133 A HA 0.024 4.346 4.320 0.003 0.000 0.214 133 A C 1.931 179.468 177.584 -0.079 0.000 1.183 133 A CA 0.793 52.796 52.037 -0.058 0.000 0.622 133 A CB -0.145 18.837 19.000 -0.030 0.000 0.824 133 A HN 0.283 nan 8.150 nan 0.000 0.444 134 L N -1.282 119.873 121.223 -0.113 0.000 2.408 134 L HA 0.099 4.441 4.340 0.003 0.000 0.215 134 L C 2.134 178.894 176.870 -0.184 0.000 1.081 134 L CA -0.147 54.623 54.840 -0.116 0.000 0.840 134 L CB -0.288 41.712 42.059 -0.098 0.000 1.002 134 L HN 0.211 nan 8.230 nan 0.000 0.468 135 L N 1.388 122.439 121.223 -0.287 0.000 2.021 135 L HA -0.165 4.177 4.340 0.003 0.000 0.215 135 L C -0.261 176.248 176.870 -0.602 0.000 1.074 135 L CA 2.429 56.944 54.840 -0.543 0.000 0.760 135 L CB -1.731 39.888 42.059 -0.734 0.000 0.889 135 L HN 0.105 nan 8.230 nan 0.000 0.433 136 P HA -0.121 nan 4.420 nan 0.000 0.218 136 P C 1.186 178.476 177.300 -0.016 0.000 1.148 136 P CA 1.390 64.449 63.100 -0.069 0.000 0.822 136 P CB -0.147 31.551 31.700 -0.003 0.000 0.784 137 I N -5.790 114.746 120.570 -0.056 0.000 3.801 137 I HA 0.346 4.518 4.170 0.003 0.000 0.338 137 I C 0.054 176.151 176.117 -0.032 0.000 1.513 137 I CA -0.076 61.209 61.300 -0.024 0.000 1.197 137 I CB -0.648 37.339 38.000 -0.020 0.000 1.300 137 I HN -0.205 nan 8.210 nan 0.000 0.433 138 M N 1.405 120.980 119.600 -0.042 0.000 2.465 138 M HA 0.406 4.888 4.480 0.003 0.000 0.316 138 M C -0.602 175.713 176.300 0.025 0.000 1.121 138 M CA -0.366 54.916 55.300 -0.030 0.000 0.934 138 M CB 2.273 34.824 32.600 -0.083 0.000 1.692 138 M HN 0.238 nan 8.290 nan 0.000 0.444 139 N N 2.318 121.031 118.700 0.021 0.000 2.530 139 N HA 0.336 5.078 4.740 0.003 0.000 0.277 139 N C -2.576 172.957 175.510 0.039 0.000 1.168 139 N CA -1.121 51.947 53.050 0.031 0.000 0.979 139 N CB 0.512 39.008 38.487 0.015 0.000 1.141 139 N HN 0.283 nan 8.380 nan 0.000 0.459 140 P HA 0.073 nan 4.420 nan 0.000 0.269 140 P C 0.654 177.963 177.300 0.015 0.000 1.209 140 P CA 0.450 63.572 63.100 0.037 0.000 0.776 140 P CB 0.555 32.270 31.700 0.025 0.000 0.876 141 G N 1.066 109.873 108.800 0.012 0.000 2.162 141 G HA2 -0.181 3.781 3.960 0.003 0.000 0.260 141 G HA3 -0.181 3.781 3.960 0.003 0.000 0.260 141 G C 0.679 175.577 174.900 -0.004 0.000 0.976 141 G CA -0.068 45.028 45.100 -0.006 0.000 0.655 141 G HN 0.896 nan 8.290 nan 0.000 0.533 142 G N -0.679 108.125 108.800 0.007 0.000 2.684 142 G HA2 0.517 4.479 3.960 0.003 0.000 0.255 142 G HA3 0.517 4.479 3.960 0.003 0.000 0.255 142 G C 0.090 174.996 174.900 0.009 0.000 1.219 142 G CA 0.854 45.957 45.100 0.005 0.000 0.901 142 G HN 1.251 nan 8.290 nan 0.000 0.548 143 S N -0.899 114.808 115.700 0.012 0.000 2.672 143 S HA 0.525 4.997 4.470 0.003 0.000 0.291 143 S C -0.571 174.047 174.600 0.030 0.000 1.145 143 S CA -0.698 57.517 58.200 0.025 0.000 1.013 143 S CB 0.526 63.747 63.200 0.034 0.000 1.017 143 S HN 0.429 nan 8.310 nan 0.000 0.487 144 I N 4.685 125.278 120.570 0.039 0.000 2.339 144 I HA 0.568 4.740 4.170 0.003 0.000 0.290 144 I C -0.366 175.840 176.117 0.150 0.000 0.994 144 I CA -0.888 60.447 61.300 0.058 0.000 1.191 144 I CB 1.659 39.653 38.000 -0.011 0.000 1.343 144 I HN 0.366 nan 8.210 nan 0.000 0.458 145 V N 5.682 125.702 119.914 0.176 0.000 2.709 145 V HA 0.941 5.063 4.120 0.003 0.000 0.308 145 V C -0.302 175.940 176.094 0.245 0.000 1.062 145 V CA 0.023 62.433 62.300 0.184 0.000 0.901 145 V CB 1.766 33.653 31.823 0.107 0.000 1.003 145 V HN 0.813 nan 8.190 nan 0.000 0.425 146 G N 5.773 114.676 108.800 0.171 0.000 2.630 146 G HA2 0.658 4.620 3.960 0.003 0.000 0.296 146 G HA3 0.658 4.620 3.960 0.003 0.000 0.296 146 G C -0.951 173.965 174.900 0.027 0.000 1.285 146 G CA -1.065 44.116 45.100 0.136 0.000 0.958 146 G HN 0.634 nan 8.290 nan 0.000 0.479 147 M N 0.811 120.461 119.600 0.084 0.000 2.367 147 M HA 0.509 4.991 4.480 0.003 0.000 0.339 147 M C -0.868 175.452 176.300 0.032 0.000 1.177 147 M CA -0.628 54.709 55.300 0.062 0.000 1.068 147 M CB 1.429 34.093 32.600 0.106 0.000 1.602 147 M HN 0.658 nan 8.290 nan 0.000 0.457 148 D N 0.748 121.167 120.400 0.032 0.000 2.599 148 D HA 0.571 5.213 4.640 0.003 0.000 0.252 148 D C -2.122 174.259 176.300 0.135 0.000 1.232 148 D CA -0.340 53.684 54.000 0.041 0.000 0.819 148 D CB 1.820 42.571 40.800 -0.082 0.000 1.401 148 D HN 0.440 nan 8.370 nan 0.000 0.429 149 F N 1.749 121.691 119.950 -0.013 0.000 2.671 149 F HA 0.245 4.781 4.527 0.016 0.000 0.332 149 F C -0.628 175.178 175.800 0.010 0.000 1.189 149 F CA -0.953 57.020 58.000 -0.045 0.000 0.988 149 F CB 1.323 40.244 39.000 -0.132 0.000 1.258 149 F HN 0.198 nan 8.300 nan 0.000 0.471 150 D N 8.291 128.498 120.400 -0.322 0.000 2.854 150 D HA -0.046 4.596 4.640 0.003 0.000 0.243 150 D C -1.882 174.325 176.300 -0.154 0.000 1.243 150 D CA -0.504 53.385 54.000 -0.185 0.000 0.883 150 D CB 0.962 41.683 40.800 -0.133 0.000 1.145 150 D HN 0.282 nan 8.370 nan 0.000 0.555 151 P HA 0.139 nan 4.420 nan 0.000 0.269 151 P C 0.720 178.035 177.300 0.025 0.000 1.478 151 P CA -0.246 62.892 63.100 0.065 0.000 1.045 151 P CB 0.460 32.239 31.700 0.130 0.000 1.512 152 S N 0.253 115.950 115.700 -0.004 0.000 2.400 152 S HA -0.082 4.390 4.470 0.003 0.000 0.232 152 S C 1.012 175.596 174.600 -0.026 0.000 1.025 152 S CA 1.087 59.280 58.200 -0.011 0.000 0.993 152 S CB -0.249 62.939 63.200 -0.020 0.000 0.808 152 S HN 0.339 nan 8.310 nan 0.000 0.478 153 R N -0.336 120.141 120.500 -0.038 0.000 2.807 153 R HA 0.693 5.035 4.340 0.003 0.000 0.276 153 R C -0.605 175.672 176.300 -0.038 0.000 0.979 153 R CA -0.579 55.492 56.100 -0.048 0.000 0.928 153 R CB 1.573 31.834 30.300 -0.065 0.000 1.191 153 R HN 0.172 nan 8.270 nan 0.000 0.471 154 A N 2.827 125.610 122.820 -0.062 0.000 2.296 154 A HA 0.707 5.029 4.320 0.003 0.000 0.264 154 A C 0.066 177.624 177.584 -0.042 0.000 1.097 154 A CA -0.305 51.685 52.037 -0.078 0.000 0.811 154 A CB 0.459 19.360 19.000 -0.164 0.000 1.072 154 A HN 0.824 nan 8.150 nan 0.000 0.495 155 M N -0.737 118.849 119.600 -0.023 0.000 2.732 155 M HA 0.574 5.056 4.480 0.003 0.000 0.272 155 M C -3.062 173.252 176.300 0.023 0.000 1.203 155 M CA -1.658 53.656 55.300 0.023 0.000 0.841 155 M CB 1.599 34.259 32.600 0.101 0.000 1.685 155 M HN 0.406 nan 8.290 nan 0.000 0.492 156 P HA 0.398 nan 4.420 nan 0.000 0.272 156 P C 0.428 177.781 177.300 0.088 0.000 1.230 156 P CA 0.902 64.022 63.100 0.033 0.000 0.788 156 P CB 1.256 32.975 31.700 0.032 0.000 0.949 157 A N 0.938 123.807 122.820 0.081 0.000 2.066 157 A HA -0.364 3.958 4.320 0.003 0.000 0.231 157 A C 1.733 179.415 177.584 0.163 0.000 0.465 157 A CA 1.828 53.931 52.037 0.110 0.000 1.110 157 A CB -3.038 16.021 19.000 0.099 0.000 1.434 157 A HN 0.570 nan 8.150 nan 0.000 0.706 158 Y N 1.438 121.765 120.300 0.044 0.000 2.274 158 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 158 Y C 1.621 177.572 175.900 0.084 0.000 1.145 158 Y CA 1.833 59.968 58.100 0.058 0.000 1.203 158 Y CB -0.193 38.334 38.460 0.112 0.000 0.984 158 Y HN 0.712 nan 8.280 nan 0.000 0.533 159 N N -1.289 117.469 118.700 0.096 0.000 1.238 159 N HA -0.395 4.347 4.740 0.003 0.000 0.139 159 N C 0.956 176.475 175.510 0.015 0.000 0.512 159 N CA 2.337 55.419 53.050 0.053 0.000 1.011 159 N CB -1.778 36.845 38.487 0.228 0.000 1.386 159 N HN 0.513 nan 8.380 nan 0.000 0.471 160 W N 0.361 121.748 121.300 0.146 0.000 2.595 160 W HA 0.140 4.804 4.660 0.007 0.000 0.257 160 W C 2.551 179.003 176.519 -0.112 0.000 1.267 160 W CA 0.533 57.911 57.345 0.055 0.000 1.300 160 W CB -0.271 29.159 29.460 -0.050 0.000 1.120 160 W HN 0.367 nan 8.180 nan 0.000 0.618 161 M N 0.326 119.834 119.600 -0.152 0.000 2.175 161 M HA -0.147 4.335 4.480 0.003 0.000 0.264 161 M C 1.939 178.006 176.300 -0.389 0.000 1.063 161 M CA 2.019 57.052 55.300 -0.444 0.000 1.119 161 M CB -1.027 30.977 32.600 -0.993 0.000 1.377 161 M HN -0.172 nan 8.290 nan 0.000 0.415 162 T N -0.879 113.470 114.554 -0.343 0.000 2.788 162 T HA -0.102 4.250 4.350 0.003 0.000 0.268 162 T C 1.876 176.647 174.700 0.119 0.000 1.044 162 T CA 1.603 63.796 62.100 0.154 0.000 1.139 162 T CB -0.704 68.325 68.868 0.268 0.000 0.867 162 T HN 0.250 nan 8.240 nan 0.000 0.454 163 V N 1.617 121.584 119.914 0.088 0.000 2.379 163 V HA -0.080 4.042 4.120 0.003 0.000 0.245 163 V C 2.951 179.150 176.094 0.175 0.000 1.044 163 V CA 1.463 63.853 62.300 0.149 0.000 1.036 163 V CB -1.178 30.788 31.823 0.239 0.000 0.664 163 V HN 0.550 nan 8.190 nan 0.000 0.453 164 A N -0.419 122.496 122.820 0.159 0.000 1.933 164 A HA -0.174 4.148 4.320 0.003 0.000 0.218 164 A C 2.280 179.933 177.584 0.116 0.000 1.175 164 A CA 1.449 53.565 52.037 0.133 0.000 0.628 164 A CB -0.324 18.733 19.000 0.094 0.000 0.814 164 A HN 0.405 nan 8.150 nan 0.000 0.444 165 K N 0.099 120.575 120.400 0.126 0.000 2.103 165 K HA -0.001 4.321 4.320 0.003 0.000 0.204 165 K C 2.197 178.858 176.600 0.101 0.000 1.052 165 K CA 1.233 57.602 56.287 0.136 0.000 0.945 165 K CB -0.535 32.111 32.500 0.244 0.000 0.722 165 K HN 0.427 nan 8.250 nan 0.000 0.443 166 S N 1.282 117.048 115.700 0.111 0.000 2.400 166 S HA -0.144 4.328 4.470 0.003 0.000 0.232 166 S C 2.042 176.695 174.600 0.088 0.000 1.025 166 S CA 1.277 59.531 58.200 0.089 0.000 0.993 166 S CB -0.136 63.118 63.200 0.090 0.000 0.808 166 S HN 0.437 nan 8.310 nan 0.000 0.478 167 A N 1.095 123.976 122.820 0.102 0.000 1.897 167 A HA 0.120 4.442 4.320 0.003 0.000 0.215 167 A C 2.054 179.685 177.584 0.079 0.000 1.181 167 A CA 0.770 52.870 52.037 0.105 0.000 0.620 167 A CB -0.612 18.464 19.000 0.126 0.000 0.821 167 A HN 0.460 nan 8.150 nan 0.000 0.443 168 L N -0.345 120.905 121.223 0.044 0.000 2.046 168 L HA -0.203 4.139 4.340 0.003 0.000 0.208 168 L C 2.430 179.262 176.870 -0.063 0.000 1.077 168 L CA 1.915 56.733 54.840 -0.037 0.000 0.747 168 L CB -0.374 41.633 42.059 -0.088 0.000 0.896 168 L HN 0.524 nan 8.230 nan 0.000 0.432 169 E N -1.250 118.935 120.200 -0.024 0.000 2.150 169 E HA -0.197 4.155 4.350 0.003 0.000 0.193 169 E C 2.205 178.823 176.600 0.031 0.000 0.985 169 E CA 1.181 57.564 56.400 -0.028 0.000 0.814 169 E CB 0.075 29.769 29.700 -0.011 0.000 0.752 169 E HN 0.351 nan 8.360 nan 0.000 0.466 170 S N 0.060 115.811 115.700 0.086 0.000 2.377 170 S HA -0.082 4.390 4.470 0.003 0.000 0.223 170 S C 2.109 176.875 174.600 0.277 0.000 1.030 170 S CA 0.461 58.766 58.200 0.176 0.000 0.970 170 S CB 0.034 63.344 63.200 0.184 0.000 0.830 170 S HN 0.041 nan 8.310 nan 0.000 0.473 171 V N 2.744 122.772 119.914 0.191 0.000 2.332 171 V HA -0.169 3.953 4.120 0.003 0.000 0.248 171 V C 2.407 178.646 176.094 0.241 0.000 1.055 171 V CA 2.168 64.597 62.300 0.215 0.000 1.038 171 V CB -1.080 30.827 31.823 0.140 0.000 0.651 171 V HN 0.597 nan 8.190 nan 0.000 0.450 172 N N 0.340 119.111 118.700 0.117 0.000 2.149 172 N HA -0.198 4.544 4.740 0.003 0.000 0.188 172 N C 1.922 177.497 175.510 0.109 0.000 1.019 172 N CA 1.595 54.708 53.050 0.105 0.000 0.857 172 N CB -0.179 38.262 38.487 -0.075 0.000 0.997 172 N HN 0.420 nan 8.380 nan 0.000 0.426 173 R N -1.346 119.191 120.500 0.063 0.000 2.092 173 R HA -0.010 4.332 4.340 0.003 0.000 0.231 173 R C 1.753 177.975 176.300 -0.130 0.000 1.119 173 R CA 1.268 57.330 56.100 -0.063 0.000 0.970 173 R CB -0.320 29.885 30.300 -0.159 0.000 0.864 173 R HN 0.283 nan 8.270 nan 0.000 0.440 174 F N -0.345 119.631 119.950 0.045 0.000 2.259 174 F HA -0.124 4.405 4.527 0.004 0.000 0.298 174 F C 2.231 178.057 175.800 0.043 0.000 1.088 174 F CA 0.768 58.793 58.000 0.041 0.000 1.358 174 F CB -0.182 38.841 39.000 0.038 0.000 1.040 174 F HN -0.218 nan 8.300 nan 0.000 0.505 175 V N -0.242 119.807 119.914 0.224 0.000 2.626 175 V HA -0.257 3.865 4.120 0.003 0.000 0.252 175 V C 2.479 178.629 176.094 0.093 0.000 1.067 175 V CA 1.507 63.888 62.300 0.135 0.000 1.081 175 V CB -1.113 30.791 31.823 0.135 0.000 0.686 175 V HN 0.349 nan 8.190 nan 0.000 0.468 176 A N 0.103 122.973 122.820 0.083 0.000 1.902 176 A HA -0.215 4.107 4.320 0.003 0.000 0.217 176 A C 2.387 179.994 177.584 0.039 0.000 1.181 176 A CA 1.628 53.694 52.037 0.048 0.000 0.623 176 A CB -0.449 18.562 19.000 0.018 0.000 0.818 176 A HN 0.486 nan 8.150 nan 0.000 0.443 177 R N -0.486 120.031 120.500 0.028 0.000 2.080 177 R HA -0.140 4.202 4.340 0.003 0.000 0.236 177 R C 2.052 178.399 176.300 0.078 0.000 1.137 177 R CA 1.540 57.661 56.100 0.036 0.000 0.943 177 R CB -0.402 29.922 30.300 0.041 0.000 0.846 177 R HN 0.500 nan 8.270 nan 0.000 0.431 178 E N 0.501 120.764 120.200 0.105 0.000 2.072 178 E HA -0.102 4.250 4.350 0.003 0.000 0.191 178 E C 1.952 178.672 176.600 0.199 0.000 0.985 178 E CA 1.244 57.727 56.400 0.138 0.000 0.801 178 E CB -0.254 29.514 29.700 0.114 0.000 0.750 178 E HN 0.333 nan 8.360 nan 0.000 0.452 179 A N 1.079 123.976 122.820 0.129 0.000 2.015 179 A HA -0.026 4.296 4.320 0.003 0.000 0.219 179 A C 2.439 180.126 177.584 0.172 0.000 1.163 179 A CA 1.629 53.741 52.037 0.126 0.000 0.646 179 A CB -0.919 18.104 19.000 0.038 0.000 0.806 179 A HN 0.319 nan 8.150 nan 0.000 0.448 180 G N 0.198 109.067 108.800 0.115 0.000 2.418 180 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 180 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 180 G C 1.554 176.499 174.900 0.074 0.000 1.158 180 G CA 1.042 46.188 45.100 0.076 0.000 0.771 180 G HN 0.605 nan 8.290 nan 0.000 0.545 181 K N -0.654 119.793 120.400 0.078 0.000 2.362 181 K HA -0.106 4.216 4.320 0.003 0.000 0.202 181 K C 1.345 177.840 176.600 -0.175 0.000 1.045 181 K CA 0.973 57.230 56.287 -0.051 0.000 0.936 181 K CB -0.177 32.264 32.500 -0.098 0.000 0.747 181 K HN 0.523 nan 8.250 nan 0.000 0.467 182 Y N -0.484 119.814 120.300 -0.005 0.000 2.507 182 Y HA 0.223 4.775 4.550 0.002 0.000 0.254 182 Y C 1.224 177.119 175.900 -0.008 0.000 1.171 182 Y CA -0.082 58.014 58.100 -0.007 0.000 1.238 182 Y CB 0.825 39.280 38.460 -0.008 0.000 1.148 182 Y HN 0.141 nan 8.280 nan 0.000 0.525 183 G N 0.812 109.678 108.800 0.110 0.000 2.198 183 G HA2 -0.240 3.722 3.960 0.003 0.000 0.260 183 G HA3 -0.240 3.722 3.960 0.003 0.000 0.260 183 G C -0.410 174.529 174.900 0.066 0.000 1.025 183 G CA 0.328 45.466 45.100 0.063 0.000 0.769 183 G HN 0.148 nan 8.290 nan 0.000 0.507 184 V N 0.284 120.250 119.914 0.088 0.000 2.513 184 V HA 0.613 4.735 4.120 0.003 0.000 0.299 184 V C 0.854 176.974 176.094 0.042 0.000 1.035 184 V CA -1.022 61.310 62.300 0.054 0.000 0.889 184 V CB 1.656 33.502 31.823 0.037 0.000 0.988 184 V HN 0.434 nan 8.190 nan 0.000 0.440 185 R N 1.645 122.163 120.500 0.031 0.000 2.553 185 R HA 0.739 5.081 4.340 0.003 0.000 0.263 185 R C -0.312 176.015 176.300 0.046 0.000 1.066 185 R CA -0.494 55.627 56.100 0.035 0.000 1.135 185 R CB 1.283 31.601 30.300 0.030 0.000 1.148 185 R HN 0.650 nan 8.270 nan 0.000 0.558 186 S N 0.656 116.392 115.700 0.061 0.000 2.680 186 S HA 0.336 4.808 4.470 0.003 0.000 0.262 186 S C -1.516 173.143 174.600 0.098 0.000 1.138 186 S CA -0.806 57.458 58.200 0.107 0.000 1.072 186 S CB 0.303 63.580 63.200 0.127 0.000 1.097 186 S HN 0.618 nan 8.310 nan 0.000 0.468 187 N N 2.615 121.370 118.700 0.092 0.000 2.571 187 N HA 0.602 5.344 4.740 0.003 0.000 0.273 187 N C -1.800 173.704 175.510 -0.010 0.000 1.340 187 N CA -0.658 52.409 53.050 0.027 0.000 0.789 187 N CB 1.407 39.906 38.487 0.020 0.000 1.514 187 N HN 0.367 nan 8.380 nan 0.000 0.499 188 L N 0.810 121.983 121.223 -0.084 0.000 2.346 188 L HA 0.500 4.842 4.340 0.003 0.000 0.274 188 L C -0.424 176.363 176.870 -0.139 0.000 1.007 188 L CA -0.855 53.903 54.840 -0.136 0.000 0.818 188 L CB 1.872 43.810 42.059 -0.202 0.000 1.284 188 L HN 0.262 nan 8.230 nan 0.000 0.424 189 V N 2.649 122.502 119.914 -0.102 0.000 2.311 189 V HA 0.594 4.716 4.120 0.003 0.000 0.275 189 V C 0.234 176.253 176.094 -0.124 0.000 1.022 189 V CA -0.812 61.428 62.300 -0.099 0.000 0.830 189 V CB 1.274 33.093 31.823 -0.007 0.000 1.012 189 V HN 0.837 nan 8.190 nan 0.000 0.452 190 A N 4.876 127.533 122.820 -0.273 0.000 2.527 190 A HA 0.766 5.088 4.320 0.003 0.000 0.313 190 A C 0.610 178.152 177.584 -0.070 0.000 1.410 190 A CA -0.021 51.866 52.037 -0.250 0.000 1.060 190 A CB 0.001 18.620 19.000 -0.635 0.000 1.137 190 A HN 1.087 nan 8.150 nan 0.000 0.542 191 A N 2.333 125.176 122.820 0.038 0.000 2.293 191 A HA 0.723 5.045 4.320 0.003 0.000 0.302 191 A C 0.908 178.484 177.584 -0.013 0.000 1.119 191 A CA 0.116 52.197 52.037 0.072 0.000 0.823 191 A CB 0.328 19.417 19.000 0.148 0.000 1.097 191 A HN 1.328 nan 8.150 nan 0.000 0.491 192 G N 0.463 109.018 108.800 -0.410 0.000 2.651 192 G HA2 0.483 4.445 3.960 0.003 0.000 0.260 192 G HA3 0.483 4.445 3.960 0.003 0.000 0.260 192 G C -2.414 172.237 174.900 -0.414 0.000 1.216 192 G CA -1.079 43.400 45.100 -1.036 0.000 0.913 192 G HN 0.603 nan 8.290 nan 0.000 0.535 193 P HA 0.198 nan 4.420 nan 0.000 0.268 193 P C -0.688 176.672 177.300 0.101 0.000 1.205 193 P CA 0.135 63.076 63.100 -0.265 0.000 0.771 193 P CB 1.138 32.621 31.700 -0.361 0.000 0.858 194 I N 2.789 123.361 120.570 0.003 0.000 2.582 194 I HA 0.302 4.474 4.170 0.003 0.000 0.292 194 I C 0.656 176.745 176.117 -0.046 0.000 1.066 194 I CA -1.211 60.091 61.300 0.003 0.000 1.053 194 I CB 1.830 39.825 38.000 -0.008 0.000 1.241 194 I HN 0.229 nan 8.210 nan 0.000 0.421 195 R N 3.646 124.116 120.500 -0.049 0.000 2.449 195 R HA 0.451 4.793 4.340 0.003 0.000 0.296 195 R C -0.211 176.068 176.300 -0.035 0.000 1.047 195 R CA 0.066 56.142 56.100 -0.041 0.000 1.018 195 R CB 0.234 30.512 30.300 -0.037 0.000 0.962 195 R HN 0.641 nan 8.270 nan 0.000 0.428 207 L N 0.507 121.739 121.223 0.014 0.000 2.492 207 L HA 0.444 4.786 4.340 0.003 0.000 0.223 207 L C 1.051 177.932 176.870 0.018 0.000 1.132 207 L CA 1.220 56.070 54.840 0.016 0.000 0.850 207 L CB 0.287 42.356 42.059 0.018 0.000 0.966 207 L HN 1.215 nan 8.230 nan 0.000 0.454 208 G N -0.071 108.739 108.800 0.016 0.000 2.483 208 G HA2 -0.291 3.671 3.960 0.003 0.000 0.521 208 G HA3 -0.291 3.671 3.960 0.003 0.000 0.521 208 G C 0.083 174.993 174.900 0.017 0.000 1.278 208 G CA 0.054 45.164 45.100 0.016 0.000 0.965 208 G HN 0.208 nan 8.290 nan 0.000 0.504 209 E N -0.198 120.011 120.200 0.016 0.000 2.158 209 E HA 0.045 4.397 4.350 0.003 0.000 0.191 209 E C 2.122 178.733 176.600 0.018 0.000 0.982 209 E CA 1.934 58.344 56.400 0.016 0.000 0.823 209 E CB -0.021 29.688 29.700 0.015 0.000 0.766 209 E HN 0.576 nan 8.360 nan 0.000 0.468 210 E N 0.557 120.769 120.200 0.019 0.000 2.047 210 E HA -0.139 4.213 4.350 0.003 0.000 0.191 210 E C 1.983 178.598 176.600 0.024 0.000 0.987 210 E CA 1.349 57.762 56.400 0.021 0.000 0.799 210 E CB -0.301 29.412 29.700 0.022 0.000 0.752 210 E HN 0.365 nan 8.360 nan 0.000 0.449 211 A N 1.009 123.844 122.820 0.025 0.000 1.858 211 A HA -0.068 4.254 4.320 0.003 0.000 0.216 211 A C 2.493 180.092 177.584 0.025 0.000 1.190 211 A CA 1.683 53.737 52.037 0.027 0.000 0.617 211 A CB -1.397 17.618 19.000 0.025 0.000 0.827 211 A HN 0.354 nan 8.150 nan 0.000 0.443 212 G N -1.114 107.699 108.800 0.022 0.000 2.535 212 G HA2 0.095 4.057 3.960 0.003 0.000 0.218 212 G HA3 0.095 4.057 3.960 0.003 0.000 0.218 212 G C 1.401 176.316 174.900 0.024 0.000 1.122 212 G CA 1.351 46.463 45.100 0.021 0.000 0.769 212 G HN 0.784 nan 8.290 nan 0.000 0.549 213 A N -0.175 122.660 122.820 0.025 0.000 1.924 213 A HA 0.185 4.507 4.320 0.003 0.000 0.211 213 A C 2.247 179.851 177.584 0.033 0.000 1.198 213 A CA 1.204 53.257 52.037 0.027 0.000 0.657 213 A CB -0.110 18.904 19.000 0.023 0.000 0.852 213 A HN 0.358 nan 8.150 nan 0.000 0.454 214 Q N -0.655 119.165 119.800 0.034 0.000 1.994 214 Q HA -0.084 4.258 4.340 0.003 0.000 0.198 214 Q C 1.955 177.986 176.000 0.052 0.000 0.976 214 Q CA 1.338 57.166 55.803 0.042 0.000 0.828 214 Q CB -0.291 28.472 28.738 0.041 0.000 0.894 214 Q HN 0.536 nan 8.270 nan 0.000 0.432 215 I N 0.965 121.562 120.570 0.045 0.000 2.127 215 I HA -0.281 3.891 4.170 0.003 0.000 0.241 215 I C 2.143 178.292 176.117 0.053 0.000 1.075 215 I CA 1.553 62.879 61.300 0.043 0.000 1.334 215 I CB -0.402 37.610 38.000 0.021 0.000 1.040 215 I HN 0.121 nan 8.210 nan 0.000 0.405 216 Q N -0.757 119.071 119.800 0.047 0.000 2.439 216 Q HA -0.089 4.253 4.340 0.003 0.000 0.211 216 Q C 1.900 177.939 176.000 0.066 0.000 0.978 216 Q CA 0.910 56.744 55.803 0.053 0.000 0.897 216 Q CB -0.204 28.558 28.738 0.040 0.000 0.956 216 Q HN 0.374 nan 8.270 nan 0.000 0.483 217 L N -1.289 119.974 121.223 0.067 0.000 2.286 217 L HA 0.119 4.461 4.340 0.003 0.000 0.203 217 L C 1.691 178.620 176.870 0.097 0.000 1.068 217 L CA 0.791 55.673 54.840 0.070 0.000 0.811 217 L CB -0.328 41.762 42.059 0.052 0.000 0.989 217 L HN 0.291 nan 8.230 nan 0.000 0.467 218 L N -0.821 120.470 121.223 0.113 0.000 2.056 218 L HA -0.179 4.163 4.340 0.003 0.000 0.207 218 L C 2.385 179.410 176.870 0.258 0.000 1.078 218 L CA 1.733 56.678 54.840 0.174 0.000 0.749 218 L CB -0.261 41.901 42.059 0.172 0.000 0.901 218 L HN 0.403 nan 8.230 nan 0.000 0.433 219 E N 0.072 120.385 120.200 0.189 0.000 2.038 219 E HA -0.336 4.016 4.350 0.003 0.000 0.195 219 E C 2.073 178.833 176.600 0.266 0.000 1.000 219 E CA 1.713 58.233 56.400 0.200 0.000 0.803 219 E CB -0.323 29.444 29.700 0.111 0.000 0.750 219 E HN 0.631 nan 8.360 nan 0.000 0.448 220 E N -0.195 120.116 120.200 0.184 0.000 2.035 220 E HA -0.246 4.106 4.350 0.003 0.000 0.204 220 E C 2.086 178.794 176.600 0.179 0.000 1.025 220 E CA 1.731 58.227 56.400 0.161 0.000 0.835 220 E CB -0.705 29.058 29.700 0.104 0.000 0.764 220 E HN 0.389 nan 8.360 nan 0.000 0.457 221 G N 0.615 109.505 108.800 0.150 0.000 2.479 221 G HA2 -0.266 3.696 3.960 0.003 0.000 0.220 221 G HA3 -0.266 3.696 3.960 0.003 0.000 0.220 221 G C 1.253 176.217 174.900 0.106 0.000 1.115 221 G CA 0.591 45.751 45.100 0.100 0.000 0.757 221 G HN 0.467 nan 8.290 nan 0.000 0.560 222 W N 1.186 122.502 121.300 0.028 0.000 2.354 222 W HA -0.111 4.552 4.660 0.004 0.000 0.315 222 W C 2.032 178.589 176.519 0.064 0.000 1.206 222 W CA 1.804 59.148 57.345 -0.002 0.000 1.290 222 W CB -0.378 29.063 29.460 -0.031 0.000 1.152 222 W HN 0.367 nan 8.180 nan 0.000 0.489 223 D N -0.360 120.290 120.400 0.416 0.000 2.178 223 D HA -0.204 4.438 4.640 0.003 0.000 0.201 223 D C 2.176 178.583 176.300 0.177 0.000 0.980 223 D CA 1.609 55.813 54.000 0.339 0.000 0.842 223 D CB -0.145 40.826 40.800 0.284 0.000 0.948 223 D HN 0.240 nan 8.370 nan 0.000 0.472 224 Q N -0.356 119.512 119.800 0.113 0.000 2.016 224 Q HA -0.086 4.256 4.340 0.003 0.000 0.200 224 Q C 2.463 178.461 176.000 -0.004 0.000 0.978 224 Q CA 0.968 56.798 55.803 0.046 0.000 0.833 224 Q CB -0.072 28.683 28.738 0.028 0.000 0.895 224 Q HN 0.221 nan 8.270 nan 0.000 0.427 225 R N 0.817 121.280 120.500 -0.062 0.000 2.083 225 R HA -0.053 4.289 4.340 0.003 0.000 0.237 225 R C 0.775 177.000 176.300 -0.124 0.000 1.137 225 R CA 0.796 56.810 56.100 -0.144 0.000 0.951 225 R CB -0.470 29.659 30.300 -0.285 0.000 0.851 225 R HN 0.128 nan 8.270 nan 0.000 0.434 226 A N 1.926 124.701 122.820 -0.075 0.000 2.526 226 A HA 0.082 4.404 4.320 0.003 0.000 0.267 226 A C -1.731 175.871 177.584 0.030 0.000 1.095 226 A CA -0.956 51.084 52.037 0.004 0.000 0.775 226 A CB 0.094 19.206 19.000 0.186 0.000 1.036 226 A HN 0.071 nan 8.150 nan 0.000 0.510 227 P HA -0.169 nan 4.420 nan 0.000 0.218 227 P C 1.041 178.365 177.300 0.040 0.000 1.148 227 P CA 1.318 64.422 63.100 0.006 0.000 0.822 227 P CB -0.034 31.655 31.700 -0.017 0.000 0.784 228 I N -5.941 114.674 120.570 0.074 0.000 3.875 228 I HA 0.426 4.598 4.170 0.003 0.000 0.329 228 I C 0.747 176.941 176.117 0.128 0.000 1.295 228 I CA -0.173 61.182 61.300 0.091 0.000 1.129 228 I CB -0.703 37.356 38.000 0.099 0.000 1.008 228 I HN -0.068 nan 8.210 nan 0.000 0.413 229 G N 1.440 110.335 108.800 0.160 0.000 2.814 229 G HA2 -0.275 3.687 3.960 0.003 0.000 0.677 229 G HA3 -0.275 3.687 3.960 0.003 0.000 0.677 229 G C -1.245 173.877 174.900 0.371 0.000 1.429 229 G CA -0.136 45.093 45.100 0.214 0.000 0.868 229 G HN 0.528 nan 8.290 nan 0.000 0.553 230 W N 1.783 123.160 121.300 0.127 0.000 3.132 230 W HA 0.532 5.200 4.660 0.013 0.000 0.337 230 W C -1.062 175.510 176.519 0.088 0.000 1.082 230 W CA -0.862 56.571 57.345 0.146 0.000 1.242 230 W CB 1.976 31.608 29.460 0.288 0.000 1.354 230 W HN 0.760 nan 8.180 nan 0.000 0.461 231 N N 5.920 124.221 118.700 -0.666 0.000 2.511 231 N HA 0.105 4.847 4.740 0.003 0.000 0.249 231 N C 1.189 176.227 175.510 -0.786 0.000 0.971 231 N CA -0.328 52.414 53.050 -0.513 0.000 0.938 231 N CB 0.999 39.290 38.487 -0.326 0.000 1.131 231 N HN 0.425 nan 8.380 nan 0.000 0.505 232 M N 2.239 121.580 119.600 -0.432 0.000 2.460 232 M HA 0.016 4.498 4.480 0.003 0.000 0.263 232 M C -0.130 176.059 176.300 -0.186 0.000 1.071 232 M CA 1.421 56.591 55.300 -0.217 0.000 1.096 232 M CB -0.532 32.079 32.600 0.019 0.000 1.408 232 M HN 0.339 nan 8.290 nan 0.000 0.463 233 K N 0.799 121.089 120.400 -0.185 0.000 2.458 233 K HA 0.089 4.411 4.320 0.003 0.000 0.194 233 K C -0.455 176.059 176.600 -0.143 0.000 1.024 233 K CA 0.106 56.318 56.287 -0.125 0.000 1.108 233 K CB 0.137 32.589 32.500 -0.081 0.000 0.846 233 K HN 0.268 nan 8.250 nan 0.000 0.518 234 D N -0.097 120.161 120.400 -0.237 0.000 2.542 234 D HA 0.256 4.898 4.640 0.003 0.000 0.252 234 D C -0.188 175.947 176.300 -0.275 0.000 1.222 234 D CA -0.443 53.429 54.000 -0.212 0.000 0.895 234 D CB 1.560 42.239 40.800 -0.201 0.000 1.207 234 D HN 0.025 nan 8.370 nan 0.000 0.558 235 A N 2.720 125.388 122.820 -0.253 0.000 2.275 235 A HA 0.090 4.412 4.320 0.003 0.000 0.212 235 A C 1.753 179.243 177.584 -0.157 0.000 1.201 235 A CA 0.440 52.307 52.037 -0.284 0.000 0.843 235 A CB -0.098 18.548 19.000 -0.590 0.000 0.873 235 A HN 0.570 nan 8.150 nan 0.000 0.492 236 T N 1.492 116.007 114.554 -0.064 0.000 2.708 236 T HA -0.081 4.271 4.350 0.003 0.000 0.266 236 T C -0.269 174.446 174.700 0.025 0.000 1.037 236 T CA 1.863 63.984 62.100 0.036 0.000 1.146 236 T CB -1.073 67.829 68.868 0.056 0.000 0.865 236 T HN 0.358 nan 8.240 nan 0.000 0.435 237 P HA -0.066 nan 4.420 nan 0.000 0.216 237 P C 1.630 178.990 177.300 0.099 0.000 1.153 237 P CA 0.706 63.834 63.100 0.047 0.000 0.858 237 P CB -0.251 31.469 31.700 0.033 0.000 0.789 238 V N 0.037 120.016 119.914 0.108 0.000 2.358 238 V HA -0.234 3.888 4.120 0.003 0.000 0.246 238 V C 2.479 178.631 176.094 0.096 0.000 1.047 238 V CA 2.217 64.599 62.300 0.138 0.000 1.035 238 V CB -1.778 30.134 31.823 0.149 0.000 0.658 238 V HN 0.107 nan 8.190 nan 0.000 0.452 239 A N -0.397 122.469 122.820 0.076 0.000 1.972 239 A HA -0.211 4.111 4.320 0.003 0.000 0.219 239 A C 2.287 179.918 177.584 0.078 0.000 1.169 239 A CA 1.756 53.845 52.037 0.086 0.000 0.635 239 A CB -0.380 18.690 19.000 0.116 0.000 0.810 239 A HN 0.559 nan 8.150 nan 0.000 0.446 240 K N -0.921 119.523 120.400 0.073 0.000 2.057 240 K HA -0.073 4.249 4.320 0.003 0.000 0.206 240 K C 2.033 178.678 176.600 0.074 0.000 1.050 240 K CA 1.635 57.962 56.287 0.066 0.000 0.935 240 K CB -0.380 32.155 32.500 0.058 0.000 0.715 240 K HN 0.436 nan 8.250 nan 0.000 0.439 241 T N 1.253 115.858 114.554 0.086 0.000 2.759 241 T HA -0.110 4.242 4.350 0.003 0.000 0.269 241 T C 1.991 176.740 174.700 0.081 0.000 1.042 241 T CA 1.167 63.321 62.100 0.089 0.000 1.140 241 T CB -0.170 68.759 68.868 0.102 0.000 0.864 241 T HN -0.048 nan 8.240 nan 0.000 0.455 242 V N 0.719 120.680 119.914 0.079 0.000 2.407 242 V HA -0.183 3.939 4.120 0.003 0.000 0.248 242 V C 2.756 178.895 176.094 0.075 0.000 1.055 242 V CA 1.236 63.581 62.300 0.075 0.000 1.049 242 V CB -0.772 31.098 31.823 0.077 0.000 0.662 242 V HN 0.606 nan 8.190 nan 0.000 0.455 243 C N 0.201 119.545 119.300 0.074 0.000 2.457 243 C HA 0.023 4.485 4.460 0.003 0.000 0.278 243 C C 3.101 178.147 174.990 0.094 0.000 1.309 243 C CA 0.502 59.564 59.018 0.074 0.000 1.735 243 C CB -1.258 26.521 27.740 0.064 0.000 1.992 243 C HN 0.618 nan 8.230 nan 0.000 0.493 244 A N 0.326 123.204 122.820 0.098 0.000 1.986 244 A HA -0.134 4.188 4.320 0.003 0.000 0.220 244 A C 2.038 179.699 177.584 0.127 0.000 1.171 244 A CA 1.493 53.606 52.037 0.126 0.000 0.640 244 A CB -0.497 18.568 19.000 0.109 0.000 0.811 244 A HN 0.489 nan 8.150 nan 0.000 0.451 245 L N -0.892 120.389 121.223 0.097 0.000 2.179 245 L HA 0.016 4.358 4.340 0.003 0.000 0.208 245 L C 2.335 179.249 176.870 0.073 0.000 1.096 245 L CA 1.311 56.200 54.840 0.081 0.000 0.779 245 L CB -1.130 40.971 42.059 0.069 0.000 0.922 245 L HN 0.403 nan 8.230 nan 0.000 0.443 246 L N -0.962 120.305 121.223 0.075 0.000 2.240 246 L HA -0.049 4.293 4.340 0.003 0.000 0.211 246 L C 1.959 178.865 176.870 0.060 0.000 1.106 246 L CA 0.142 55.019 54.840 0.061 0.000 0.793 246 L CB -0.325 41.769 42.059 0.058 0.000 0.927 246 L HN 0.280 nan 8.230 nan 0.000 0.446 247 S N -0.656 115.098 115.700 0.091 0.000 2.587 247 S HA -0.025 4.447 4.470 0.003 0.000 0.252 247 S C 0.665 175.281 174.600 0.026 0.000 1.282 247 S CA -0.007 58.258 58.200 0.109 0.000 0.977 247 S CB 0.319 63.672 63.200 0.255 0.000 1.015 247 S HN 0.161 nan 8.310 nan 0.000 0.557 248 D N -1.061 119.287 120.400 -0.086 0.000 2.431 248 D HA 0.173 4.815 4.640 0.003 0.000 0.213 248 D C -0.252 175.727 176.300 -0.535 0.000 1.130 248 D CA 0.150 53.956 54.000 -0.324 0.000 0.834 248 D CB -0.126 40.402 40.800 -0.453 0.000 0.985 248 D HN 0.635 nan 8.370 nan 0.000 0.504 249 W N 0.853 122.166 121.300 0.021 0.000 3.391 249 W HA 0.353 5.014 4.660 0.001 0.000 0.372 249 W C 0.362 176.895 176.519 0.024 0.000 1.171 249 W CA -0.080 57.278 57.345 0.022 0.000 1.862 249 W CB 0.259 29.733 29.460 0.022 0.000 1.048 249 W HN -0.189 nan 8.180 nan 0.000 0.726 250 L N 1.842 123.130 121.223 0.107 0.000 2.559 250 L HA 0.170 4.512 4.340 0.003 0.000 0.276 250 L C -1.705 175.181 176.870 0.027 0.000 1.457 250 L CA -0.775 54.115 54.840 0.083 0.000 0.708 250 L CB 1.246 43.363 42.059 0.097 0.000 0.987 250 L HN -0.262 nan 8.230 nan 0.000 0.518 251 P HA 0.075 nan 4.420 nan 0.000 0.249 251 P C 0.875 178.168 177.300 -0.011 0.000 1.229 251 P CA 0.424 63.505 63.100 -0.032 0.000 0.788 251 P CB 0.702 32.356 31.700 -0.076 0.000 1.072 252 A N -0.817 122.007 122.820 0.006 0.000 2.538 252 A HA 0.272 4.594 4.320 0.003 0.000 0.269 252 A C 0.701 178.296 177.584 0.018 0.000 1.231 252 A CA 0.116 52.159 52.037 0.010 0.000 0.948 252 A CB -0.192 18.816 19.000 0.013 0.000 1.110 252 A HN 0.181 nan 8.150 nan 0.000 0.529 253 T N -0.406 114.162 114.554 0.024 0.000 2.786 253 T HA 0.578 4.930 4.350 0.003 0.000 0.283 253 T C -0.754 173.961 174.700 0.025 0.000 0.992 253 T CA 0.018 62.134 62.100 0.027 0.000 0.954 253 T CB 1.118 70.009 68.868 0.039 0.000 0.934 253 T HN 0.201 nan 8.240 nan 0.000 0.440 254 T N 2.332 116.898 114.554 0.020 0.000 2.889 254 T HA 0.583 4.935 4.350 0.003 0.000 0.315 254 T C 0.751 175.457 174.700 0.011 0.000 1.291 254 T CA 0.678 62.791 62.100 0.021 0.000 1.028 254 T CB 0.820 69.701 68.868 0.021 0.000 1.235 254 T HN 1.693 nan 8.240 nan 0.000 0.491 255 G N 2.793 111.603 108.800 0.016 0.000 2.198 255 G HA2 -0.151 3.811 3.960 0.003 0.000 0.260 255 G HA3 -0.151 3.811 3.960 0.003 0.000 0.260 255 G C -0.147 174.746 174.900 -0.011 0.000 1.025 255 G CA 0.579 45.680 45.100 0.001 0.000 0.769 255 G HN 0.813 nan 8.290 nan 0.000 0.507 256 D N -0.833 119.562 120.400 -0.007 0.000 2.621 256 D HA 0.755 5.397 4.640 0.003 0.000 0.255 256 D C 0.256 176.528 176.300 -0.047 0.000 1.122 256 D CA -0.563 53.430 54.000 -0.011 0.000 1.096 256 D CB 1.375 42.181 40.800 0.010 0.000 1.282 256 D HN 0.137 nan 8.370 nan 0.000 0.619 257 I N 1.742 122.275 120.570 -0.062 0.000 2.500 257 I HA 0.263 4.435 4.170 0.003 0.000 0.286 257 I C -0.843 175.157 176.117 -0.196 0.000 1.063 257 I CA -0.718 60.464 61.300 -0.197 0.000 1.062 257 I CB 1.806 39.617 38.000 -0.314 0.000 1.223 257 I HN 0.132 nan 8.210 nan 0.000 0.435 258 I N 6.472 126.934 120.570 -0.179 0.000 2.331 258 I HA 0.229 4.401 4.170 0.003 0.000 0.292 258 I C -0.569 175.448 176.117 -0.167 0.000 0.998 258 I CA -0.326 60.941 61.300 -0.055 0.000 1.267 258 I CB 0.414 38.426 38.000 0.019 0.000 1.386 258 I HN 0.251 nan 8.210 nan 0.000 0.476 259 Y N 5.051 125.351 120.300 -0.001 0.000 2.425 259 Y HA 0.560 5.106 4.550 -0.008 0.000 0.347 259 Y C 0.599 176.539 175.900 0.066 0.000 0.976 259 Y CA -0.758 57.328 58.100 -0.022 0.000 1.190 259 Y CB 1.050 39.449 38.460 -0.103 0.000 1.136 259 Y HN 0.628 nan 8.280 nan 0.000 0.517 260 A N 3.280 126.201 122.820 0.168 0.000 2.969 260 A HA 0.344 4.666 4.320 0.003 0.000 0.328 260 A C 0.053 177.748 177.584 0.184 0.000 1.355 260 A CA -0.432 51.737 52.037 0.221 0.000 1.018 260 A CB -0.458 18.672 19.000 0.217 0.000 1.159 260 A HN 0.773 nan 8.150 nan 0.000 0.505 261 D N 0.422 120.909 120.400 0.145 0.000 2.602 261 D HA 0.180 4.822 4.640 0.003 0.000 0.265 261 D C 0.866 177.191 176.300 0.041 0.000 1.454 261 D CA 0.530 54.440 54.000 -0.150 0.000 0.795 261 D CB -0.478 40.422 40.800 0.166 0.000 1.140 261 D HN 1.053 nan 8.370 nan 0.000 0.486 262 G N 0.492 109.480 108.800 0.313 0.000 2.155 262 G HA2 -0.139 3.823 3.960 0.003 0.000 0.257 262 G HA3 -0.139 3.823 3.960 0.003 0.000 0.257 262 G C 1.278 176.267 174.900 0.148 0.000 0.983 262 G CA 0.736 46.042 45.100 0.344 0.000 0.676 262 G HN 1.462 nan 8.290 nan 0.000 0.528 263 G N -1.193 107.660 108.800 0.088 0.000 2.159 263 G HA2 0.080 4.042 3.960 0.003 0.000 0.256 263 G HA3 0.080 4.042 3.960 0.003 0.000 0.256 263 G C 1.705 176.486 174.900 -0.199 0.000 0.977 263 G CA 1.310 46.379 45.100 -0.051 0.000 0.652 263 G HN 2.078 nan 8.290 nan 0.000 0.531 264 A N 0.694 123.373 122.820 -0.235 0.000 1.917 264 A HA -0.042 4.280 4.320 0.003 0.000 0.219 264 A C 1.810 179.072 177.584 -0.538 0.000 1.182 264 A CA 2.416 54.133 52.037 -0.534 0.000 0.633 264 A CB -0.849 17.416 19.000 -1.225 0.000 0.819 264 A HN 1.845 nan 8.150 nan 0.000 0.448 265 H N -0.529 118.230 119.070 -0.518 0.000 2.567 265 H HA 0.065 4.612 4.556 -0.016 0.000 0.276 265 H C 1.169 176.273 175.328 -0.373 0.000 1.016 265 H CA 1.604 57.374 56.048 -0.463 0.000 1.186 265 H CB -0.512 28.986 29.762 -0.440 0.000 1.351 265 H HN 0.413 nan 8.280 nan 0.000 0.605 266 T N -3.106 111.015 114.554 -0.721 0.000 3.085 266 T HA 0.203 4.555 4.350 0.003 0.000 0.264 266 T C 0.221 174.714 174.700 -0.346 0.000 1.019 266 T CA -0.657 61.089 62.100 -0.591 0.000 0.910 266 T CB 0.280 68.813 68.868 -0.558 0.000 1.059 266 T HN 0.191 nan 8.240 nan 0.000 0.542 267 Q N 0.343 119.955 119.800 -0.314 0.000 2.372 267 Q HA 0.525 4.867 4.340 0.003 0.000 0.273 267 Q C -0.014 175.856 176.000 -0.216 0.000 1.078 267 Q CA -0.711 54.955 55.803 -0.229 0.000 0.806 267 Q CB 2.651 31.263 28.738 -0.211 0.000 1.332 267 Q HN 0.159 nan 8.270 nan 0.000 0.435 268 L N 1.156 122.280 121.223 -0.164 0.000 2.185 268 L HA 0.236 4.578 4.340 0.003 0.000 0.198 268 L C 0.160 176.952 176.870 -0.130 0.000 1.079 268 L CA 1.315 56.068 54.840 -0.144 0.000 0.780 268 L CB 0.318 42.309 42.059 -0.112 0.000 0.955 268 L HN 0.444 nan 8.230 nan 0.000 0.462 269 L N 0.000 121.159 121.223 -0.106 0.000 2.949 269 L HA 0.000 4.342 4.340 0.003 0.000 0.249 269 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 269 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502