REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fnf_1_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 GPIRTLAMSX DATA SEQUENCE XXXXXXXXXX XXXXXXXXEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 G N 0.613 109.436 108.800 0.038 0.000 2.798 3 G HA2 0.319 4.286 3.960 0.012 0.000 0.658 3 G HA3 0.319 4.286 3.960 0.012 0.000 0.658 3 G C 0.625 175.565 174.900 0.067 0.000 1.148 3 G CA 0.214 45.339 45.100 0.041 0.000 1.200 3 G HN 1.980 nan 8.290 nan 0.000 0.519 4 L N 1.351 122.616 121.223 0.071 0.000 2.197 4 L HA 0.059 4.406 4.340 0.012 0.000 0.215 4 L C 1.786 178.734 176.870 0.130 0.000 1.095 4 L CA 1.958 56.869 54.840 0.119 0.000 0.764 4 L CB -0.006 42.108 42.059 0.092 0.000 0.897 4 L HN 0.554 nan 8.230 nan 0.000 0.436 5 L N -0.851 120.421 121.223 0.082 0.000 3.289 5 L HA 0.300 4.647 4.340 0.012 0.000 0.291 5 L C -0.250 176.646 176.870 0.043 0.000 1.279 5 L CA -0.335 54.543 54.840 0.063 0.000 1.025 5 L CB -0.442 41.647 42.059 0.048 0.000 1.413 5 L HN 0.069 nan 8.230 nan 0.000 0.593 6 D N 0.195 120.624 120.400 0.049 0.000 2.472 6 D HA 0.366 5.013 4.640 0.012 0.000 0.248 6 D C 1.475 177.791 176.300 0.026 0.000 1.174 6 D CA 1.867 55.888 54.000 0.035 0.000 0.883 6 D CB 0.549 41.374 40.800 0.043 0.000 1.149 6 D HN 0.456 nan 8.370 nan 0.000 0.488 7 G N 2.982 111.792 108.800 0.017 0.000 2.234 7 G HA2 -0.328 3.640 3.960 0.012 0.000 0.260 7 G HA3 -0.328 3.640 3.960 0.012 0.000 0.260 7 G C 0.315 175.219 174.900 0.008 0.000 0.987 7 G CA 0.152 45.258 45.100 0.011 0.000 0.625 7 G HN 0.550 nan 8.290 nan 0.000 0.532 8 K N 0.477 120.884 120.400 0.011 0.000 2.355 8 K HA 0.446 4.773 4.320 0.012 0.000 0.270 8 K C 0.426 177.028 176.600 0.004 0.000 1.003 8 K CA -0.086 56.206 56.287 0.008 0.000 0.957 8 K CB 0.744 33.252 32.500 0.014 0.000 0.939 8 K HN 0.215 nan 8.250 nan 0.000 0.482 9 R N 2.453 122.954 120.500 0.000 0.000 2.343 9 R HA 0.439 4.786 4.340 0.012 0.000 0.320 9 R C -0.646 175.651 176.300 -0.004 0.000 0.956 9 R CA -0.387 55.711 56.100 -0.003 0.000 0.836 9 R CB 0.744 31.041 30.300 -0.005 0.000 1.151 9 R HN 0.518 nan 8.270 nan 0.000 0.450 10 I N 4.296 124.863 120.570 -0.005 0.000 2.534 10 I HA 0.201 4.378 4.170 0.012 0.000 0.288 10 I C -0.969 175.145 176.117 -0.005 0.000 1.077 10 I CA -1.090 60.208 61.300 -0.002 0.000 1.051 10 I CB 2.062 40.064 38.000 0.004 0.000 1.234 10 I HN 0.266 nan 8.210 nan 0.000 0.425 11 L N 8.388 129.609 121.223 -0.004 0.000 2.290 11 L HA 0.536 4.883 4.340 0.012 0.000 0.284 11 L C -0.780 176.095 176.870 0.009 0.000 1.078 11 L CA -0.162 54.676 54.840 -0.002 0.000 0.815 11 L CB 1.275 43.329 42.059 -0.008 0.000 1.162 11 L HN 0.321 nan 8.230 nan 0.000 0.435 12 V N 5.266 125.184 119.914 0.007 0.000 2.444 12 V HA 0.476 4.604 4.120 0.012 0.000 0.294 12 V C 0.300 176.403 176.094 0.015 0.000 1.022 12 V CA -0.506 61.804 62.300 0.016 0.000 0.850 12 V CB 1.669 33.496 31.823 0.007 0.000 0.992 12 V HN 0.959 nan 8.190 nan 0.000 0.426 13 S N 2.883 118.593 115.700 0.015 0.000 2.654 13 S HA 0.802 5.280 4.470 0.012 0.000 0.283 13 S C 0.843 175.444 174.600 0.002 0.000 1.180 13 S CA 0.220 58.420 58.200 -0.001 0.000 1.021 13 S CB 1.650 64.826 63.200 -0.039 0.000 1.018 13 S HN 2.186 nan 8.310 nan 0.000 0.532 14 G N 0.471 109.278 108.800 0.011 0.000 2.148 14 G HA2 -0.168 3.799 3.960 0.012 0.000 0.203 14 G HA3 -0.168 3.799 3.960 0.012 0.000 0.203 14 G C -0.191 174.750 174.900 0.070 0.000 0.993 14 G CA -0.203 44.912 45.100 0.024 0.000 0.661 14 G HN 0.793 nan 8.290 nan 0.000 0.518 15 I N 0.478 121.098 120.570 0.085 0.000 2.416 15 I HA 0.475 4.652 4.170 0.012 0.000 0.288 15 I C 1.306 177.480 176.117 0.096 0.000 1.051 15 I CA -0.415 60.956 61.300 0.118 0.000 1.375 15 I CB 1.239 39.332 38.000 0.155 0.000 1.407 15 I HN 0.121 nan 8.210 nan 0.000 0.516 16 I N 4.286 124.904 120.570 0.079 0.000 4.530 16 I HA 0.106 4.284 4.170 0.012 0.000 0.318 16 I C 0.757 176.879 176.117 0.008 0.000 1.257 16 I CA 0.711 62.042 61.300 0.051 0.000 1.301 16 I CB 0.694 38.733 38.000 0.066 0.000 1.297 16 I HN 0.701 nan 8.210 nan 0.000 0.451 17 T N -2.437 112.106 114.554 -0.018 0.000 2.742 17 T HA 0.324 4.681 4.350 0.012 0.000 0.282 17 T C 0.149 174.693 174.700 -0.259 0.000 1.025 17 T CA 0.146 62.181 62.100 -0.109 0.000 1.020 17 T CB 1.020 69.835 68.868 -0.088 0.000 1.317 17 T HN 0.164 nan 8.240 nan 0.000 0.538 18 D N -0.444 119.661 120.400 -0.492 0.000 2.339 18 D HA 0.135 4.782 4.640 0.012 0.000 0.217 18 D C 1.259 177.239 176.300 -0.533 0.000 1.050 18 D CA -0.095 53.229 54.000 -1.127 0.000 0.856 18 D CB -0.218 39.773 40.800 -1.349 0.000 0.922 18 D HN 0.339 nan 8.370 nan 0.000 0.518 19 S N -0.435 115.166 115.700 -0.165 0.000 2.524 19 S HA 0.066 4.544 4.470 0.012 0.000 0.216 19 S C 0.770 175.466 174.600 0.160 0.000 0.987 19 S CA -0.395 57.846 58.200 0.067 0.000 0.909 19 S CB 0.107 63.315 63.200 0.013 0.000 0.781 19 S HN 0.149 nan 8.310 nan 0.000 0.521 20 S N 1.759 117.530 115.700 0.119 0.000 2.558 20 S HA 0.156 4.634 4.470 0.012 0.000 0.288 20 S C 1.451 176.222 174.600 0.286 0.000 1.318 20 S CA -0.171 58.129 58.200 0.167 0.000 1.056 20 S CB 0.217 63.505 63.200 0.147 0.000 0.853 20 S HN 0.284 nan 8.310 nan 0.000 0.505 21 I N 2.335 123.027 120.570 0.204 0.000 2.208 21 I HA -0.282 3.895 4.170 0.012 0.000 0.245 21 I C 2.503 178.751 176.117 0.218 0.000 1.097 21 I CA 1.569 62.992 61.300 0.205 0.000 1.363 21 I CB -0.522 37.554 38.000 0.126 0.000 1.051 21 I HN 0.789 nan 8.210 nan 0.000 0.413 22 A N 0.358 123.280 122.820 0.171 0.000 1.972 22 A HA -0.252 4.075 4.320 0.012 0.000 0.219 22 A C 2.219 179.881 177.584 0.130 0.000 1.169 22 A CA 1.376 53.492 52.037 0.131 0.000 0.635 22 A CB -0.917 18.142 19.000 0.098 0.000 0.810 22 A HN 0.484 nan 8.150 nan 0.000 0.446 23 F N 0.196 120.157 119.950 0.019 0.000 2.113 23 F HA -0.187 4.347 4.527 0.012 0.000 0.297 23 F C 2.500 178.226 175.800 -0.125 0.000 1.103 23 F CA 2.124 60.077 58.000 -0.079 0.000 1.248 23 F CB -0.260 38.647 39.000 -0.155 0.000 0.999 23 F HN 0.373 nan 8.300 nan 0.000 0.475 24 H N 0.075 119.257 119.070 0.186 0.000 2.389 24 H HA -0.091 4.472 4.556 0.012 0.000 0.299 24 H C 2.488 177.810 175.328 -0.010 0.000 1.081 24 H CA 1.974 58.071 56.048 0.081 0.000 1.345 24 H CB -0.448 29.390 29.762 0.126 0.000 1.393 24 H HN 0.345 nan 8.280 nan 0.000 0.520 25 I N 0.769 121.411 120.570 0.120 0.000 2.208 25 I HA -0.255 3.922 4.170 0.012 0.000 0.245 25 I C 2.817 178.924 176.117 -0.017 0.000 1.097 25 I CA 1.042 62.377 61.300 0.058 0.000 1.363 25 I CB -0.225 37.816 38.000 0.069 0.000 1.051 25 I HN 0.168 nan 8.210 nan 0.000 0.413 26 A N 0.559 123.325 122.820 -0.090 0.000 1.873 26 A HA -0.215 4.112 4.320 0.012 0.000 0.215 26 A C 2.442 179.905 177.584 -0.203 0.000 1.186 26 A CA 1.527 53.473 52.037 -0.151 0.000 0.616 26 A CB -0.606 18.270 19.000 -0.206 0.000 0.823 26 A HN 0.328 nan 8.150 nan 0.000 0.442 27 R N -0.179 120.129 120.500 -0.320 0.000 2.082 27 R HA -0.141 4.207 4.340 0.012 0.000 0.234 27 R C 1.971 178.204 176.300 -0.111 0.000 1.136 27 R CA 2.194 58.135 56.100 -0.266 0.000 0.935 27 R CB -0.592 29.515 30.300 -0.322 0.000 0.842 27 R HN 0.281 nan 8.270 nan 0.000 0.430 28 V N 1.262 121.145 119.914 -0.051 0.000 2.332 28 V HA -0.260 3.868 4.120 0.012 0.000 0.248 28 V C 2.575 178.662 176.094 -0.012 0.000 1.055 28 V CA 1.960 64.256 62.300 -0.007 0.000 1.038 28 V CB -0.903 30.936 31.823 0.027 0.000 0.651 28 V HN 0.594 nan 8.190 nan 0.000 0.450 29 A N -0.825 121.983 122.820 -0.020 0.000 1.883 29 A HA -0.306 4.021 4.320 0.012 0.000 0.217 29 A C 2.196 179.768 177.584 -0.020 0.000 1.186 29 A CA 2.080 54.111 52.037 -0.011 0.000 0.624 29 A CB -0.522 18.471 19.000 -0.012 0.000 0.822 29 A HN 0.625 nan 8.150 nan 0.000 0.444 30 Q N -0.723 119.051 119.800 -0.044 0.000 2.124 30 Q HA -0.192 4.155 4.340 0.012 0.000 0.202 30 Q C 1.884 177.866 176.000 -0.030 0.000 0.977 30 Q CA 1.515 57.291 55.803 -0.044 0.000 0.850 30 Q CB -0.187 28.508 28.738 -0.071 0.000 0.901 30 Q HN 0.774 nan 8.270 nan 0.000 0.429 31 E N 0.251 120.434 120.200 -0.029 0.000 2.265 31 E HA -0.157 4.201 4.350 0.012 0.000 0.196 31 E C 1.299 177.898 176.600 -0.003 0.000 0.996 31 E CA 0.634 57.025 56.400 -0.014 0.000 0.832 31 E CB 0.207 29.900 29.700 -0.010 0.000 0.756 31 E HN 0.257 nan 8.360 nan 0.000 0.491 32 Q N -0.882 118.919 119.800 0.002 0.000 2.220 32 Q HA 0.143 4.490 4.340 0.012 0.000 0.205 32 Q C 0.864 176.875 176.000 0.018 0.000 0.865 32 Q CA 0.536 56.348 55.803 0.015 0.000 0.960 32 Q CB 1.584 30.338 28.738 0.025 0.000 1.097 32 Q HN 0.384 nan 8.270 nan 0.000 0.493 33 G N 0.596 109.401 108.800 0.008 0.000 2.176 33 G HA2 -0.254 3.713 3.960 0.012 0.000 0.232 33 G HA3 -0.254 3.713 3.960 0.012 0.000 0.232 33 G C 0.366 175.270 174.900 0.006 0.000 0.986 33 G CA -0.006 45.099 45.100 0.008 0.000 0.643 33 G HN 0.546 nan 8.290 nan 0.000 0.522 34 A N 0.273 123.096 122.820 0.004 0.000 2.425 34 A HA 0.630 4.958 4.320 0.012 0.000 0.249 34 A C 0.593 178.172 177.584 -0.008 0.000 1.084 34 A CA 0.782 52.820 52.037 0.001 0.000 0.781 34 A CB 0.229 19.230 19.000 0.001 0.000 1.019 34 A HN 1.175 nan 8.150 nan 0.000 0.490 35 Q N 1.901 121.697 119.800 -0.007 0.000 2.293 35 Q HA 0.724 5.071 4.340 0.012 0.000 0.261 35 Q C -1.384 174.608 176.000 -0.014 0.000 0.960 35 Q CA -0.591 55.204 55.803 -0.013 0.000 0.882 35 Q CB 1.361 30.093 28.738 -0.010 0.000 1.275 35 Q HN 0.603 nan 8.270 nan 0.000 0.445 36 L N 2.124 123.335 121.223 -0.020 0.000 2.334 36 L HA 0.714 5.062 4.340 0.012 0.000 0.272 36 L C -0.600 176.259 176.870 -0.019 0.000 1.020 36 L CA -1.444 53.383 54.840 -0.021 0.000 0.812 36 L CB 2.079 44.117 42.059 -0.033 0.000 1.264 36 L HN 0.499 nan 8.230 nan 0.000 0.439 37 V N 3.002 122.906 119.914 -0.015 0.000 2.540 37 V HA 0.497 4.625 4.120 0.012 0.000 0.302 37 V C -0.170 175.918 176.094 -0.011 0.000 1.035 37 V CA -0.489 61.803 62.300 -0.014 0.000 0.873 37 V CB 2.114 33.929 31.823 -0.013 0.000 0.992 37 V HN 0.487 nan 8.190 nan 0.000 0.428 38 L N 3.783 125.000 121.223 -0.009 0.000 2.342 38 L HA 0.820 5.167 4.340 0.012 0.000 0.271 38 L C 0.180 177.052 176.870 0.003 0.000 1.008 38 L CA -0.464 54.375 54.840 -0.001 0.000 0.818 38 L CB 2.412 44.472 42.059 0.002 0.000 1.296 38 L HN 0.795 nan 8.230 nan 0.000 0.427 39 T N -1.308 113.252 114.554 0.011 0.000 2.887 39 T HA 0.814 5.172 4.350 0.012 0.000 0.288 39 T C -0.262 174.461 174.700 0.039 0.000 1.021 39 T CA -0.694 61.416 62.100 0.017 0.000 1.000 39 T CB 2.058 70.933 68.868 0.013 0.000 1.034 39 T HN 0.758 nan 8.240 nan 0.000 0.467 40 G N 0.947 109.779 108.800 0.053 0.000 2.563 40 G HA2 0.549 4.516 3.960 0.012 0.000 0.302 40 G HA3 0.549 4.516 3.960 0.012 0.000 0.302 40 G C -0.426 174.570 174.900 0.160 0.000 1.301 40 G CA -0.881 44.271 45.100 0.088 0.000 0.965 40 G HN 0.612 nan 8.290 nan 0.000 0.480 41 F N 1.041 120.989 119.950 -0.005 0.000 2.138 41 F HA 0.211 4.745 4.527 0.012 0.000 0.283 41 F C 1.462 177.263 175.800 0.001 0.000 1.100 41 F CA 1.910 59.907 58.000 -0.004 0.000 1.189 41 F CB 0.248 39.230 39.000 -0.030 0.000 1.060 41 F HN 0.470 nan 8.300 nan 0.000 0.492 42 D N -1.185 118.959 120.400 -0.427 0.000 2.434 42 D HA 0.158 4.805 4.640 0.012 0.000 0.288 42 D C 0.163 176.284 176.300 -0.299 0.000 1.083 42 D CA 0.197 53.802 54.000 -0.659 0.000 0.903 42 D CB 0.465 40.490 40.800 -1.292 0.000 1.476 42 D HN 0.161 nan 8.370 nan 0.000 0.502 43 R N 1.329 121.703 120.500 -0.210 0.000 2.790 43 R HA 0.298 4.645 4.340 0.012 0.000 0.274 43 R C 0.654 176.914 176.300 -0.066 0.000 1.334 43 R CA -0.289 55.737 56.100 -0.122 0.000 1.543 43 R CB 1.037 31.273 30.300 -0.107 0.000 1.154 43 R HN 0.111 nan 8.270 nan 0.000 0.601 44 L N 0.945 122.136 121.223 -0.054 0.000 2.131 44 L HA -0.011 4.337 4.340 0.012 0.000 0.206 44 L C 2.113 178.971 176.870 -0.020 0.000 1.087 44 L CA 1.605 56.428 54.840 -0.027 0.000 0.767 44 L CB -0.420 41.625 42.059 -0.023 0.000 0.917 44 L HN 0.497 nan 8.230 nan 0.000 0.441 45 R N -0.339 120.145 120.500 -0.026 0.000 2.081 45 R HA -0.193 4.154 4.340 0.012 0.000 0.235 45 R C 2.139 178.428 176.300 -0.017 0.000 1.131 45 R CA 1.134 57.222 56.100 -0.020 0.000 0.960 45 R CB -0.428 29.858 30.300 -0.024 0.000 0.856 45 R HN 0.176 nan 8.270 nan 0.000 0.436 46 L N 0.857 122.066 121.223 -0.024 0.000 2.093 46 L HA -0.072 4.275 4.340 0.012 0.000 0.208 46 L C 1.919 178.782 176.870 -0.011 0.000 1.085 46 L CA 1.553 56.380 54.840 -0.022 0.000 0.755 46 L CB -0.075 41.964 42.059 -0.032 0.000 0.904 46 L HN 0.106 nan 8.230 nan 0.000 0.435 47 I N -0.946 119.621 120.570 -0.005 0.000 2.353 47 I HA -0.213 3.964 4.170 0.012 0.000 0.248 47 I C 2.451 178.584 176.117 0.028 0.000 1.119 47 I CA 0.874 62.184 61.300 0.016 0.000 1.417 47 I CB -0.148 37.865 38.000 0.022 0.000 1.078 47 I HN 0.365 nan 8.210 nan 0.000 0.421 48 Q N 1.166 120.975 119.800 0.015 0.000 2.084 48 Q HA -0.212 4.136 4.340 0.012 0.000 0.202 48 Q C 2.300 178.313 176.000 0.021 0.000 0.978 48 Q CA 1.603 57.416 55.803 0.017 0.000 0.844 48 Q CB -0.268 28.473 28.738 0.005 0.000 0.898 48 Q HN 0.160 nan 8.270 nan 0.000 0.426 49 R N -0.036 120.470 120.500 0.011 0.000 2.112 49 R HA -0.167 4.180 4.340 0.012 0.000 0.242 49 R C 1.932 178.244 176.300 0.019 0.000 1.137 49 R CA 1.774 57.879 56.100 0.007 0.000 0.944 49 R CB -0.544 29.752 30.300 -0.007 0.000 0.857 49 R HN 0.371 nan 8.270 nan 0.000 0.435 50 I N 0.577 121.160 120.570 0.022 0.000 2.252 50 I HA -0.203 3.975 4.170 0.012 0.000 0.245 50 I C 2.350 178.570 176.117 0.171 0.000 1.102 50 I CA 1.939 63.259 61.300 0.034 0.000 1.385 50 I CB -1.685 36.312 38.000 -0.004 0.000 1.064 50 I HN 0.287 nan 8.210 nan 0.000 0.414 51 T N -2.643 112.002 114.554 0.152 0.000 3.160 51 T HA -0.038 4.319 4.350 0.012 0.000 0.257 51 T C 1.209 175.966 174.700 0.095 0.000 1.147 51 T CA 0.514 62.709 62.100 0.158 0.000 1.064 51 T CB -0.241 68.676 68.868 0.082 0.000 0.949 51 T HN 0.123 nan 8.240 nan 0.000 0.526 52 D N 1.611 122.060 120.400 0.082 0.000 2.317 52 D HA 0.080 4.727 4.640 0.012 0.000 0.211 52 D C 2.074 178.415 176.300 0.069 0.000 0.966 52 D CA 0.431 54.462 54.000 0.052 0.000 0.876 52 D CB -0.094 40.726 40.800 0.033 0.000 0.927 52 D HN 0.450 nan 8.370 nan 0.000 0.519 53 R N -0.218 120.361 120.500 0.132 0.000 2.313 53 R HA 0.069 4.416 4.340 0.012 0.000 0.199 53 R C 0.143 176.553 176.300 0.184 0.000 0.958 53 R CA -0.253 55.946 56.100 0.164 0.000 1.047 53 R CB 0.314 30.725 30.300 0.185 0.000 0.955 53 R HN 0.024 nan 8.270 nan 0.000 0.481 54 L N 0.706 121.973 121.223 0.074 0.000 2.466 54 L HA 0.170 4.517 4.340 0.012 0.000 0.257 54 L C -1.268 175.569 176.870 -0.055 0.000 1.189 54 L CA -2.091 52.685 54.840 -0.107 0.000 0.813 54 L CB 0.527 42.453 42.059 -0.222 0.000 1.118 54 L HN -0.159 nan 8.230 nan 0.000 0.471 55 P HA -0.023 nan 4.420 nan 0.000 0.218 55 P C -0.514 176.765 177.300 -0.034 0.000 1.148 55 P CA 1.098 64.173 63.100 -0.041 0.000 0.822 55 P CB 0.329 32.001 31.700 -0.047 0.000 0.784 56 A N -1.326 121.467 122.820 -0.046 0.000 2.485 56 A HA 0.603 4.931 4.320 0.012 0.000 0.292 56 A C -0.793 176.771 177.584 -0.032 0.000 1.147 56 A CA -0.780 51.238 52.037 -0.033 0.000 0.750 56 A CB 0.995 19.976 19.000 -0.030 0.000 1.331 56 A HN -0.050 nan 8.150 nan 0.000 0.419 57 K N -0.149 120.238 120.400 -0.022 0.000 2.258 57 K HA 0.703 5.030 4.320 0.012 0.000 0.264 57 K C -0.360 176.227 176.600 -0.022 0.000 1.007 57 K CA 0.535 56.811 56.287 -0.018 0.000 0.941 57 K CB 0.938 33.431 32.500 -0.012 0.000 0.966 57 K HN 1.485 nan 8.250 nan 0.000 0.480 58 A N 2.335 125.144 122.820 -0.019 0.000 2.491 58 A HA 0.442 4.769 4.320 0.012 0.000 0.293 58 A C -2.823 174.753 177.584 -0.014 0.000 1.047 58 A CA -1.508 50.517 52.037 -0.019 0.000 0.735 58 A CB 0.778 19.761 19.000 -0.028 0.000 1.281 58 A HN 0.620 nan 8.150 nan 0.000 0.398 59 P HA 0.298 nan 4.420 nan 0.000 0.265 59 P C -0.737 176.557 177.300 -0.011 0.000 1.187 59 P CA 0.007 63.100 63.100 -0.012 0.000 0.766 59 P CB 0.435 32.127 31.700 -0.014 0.000 0.820 60 L N 4.431 125.648 121.223 -0.010 0.000 2.316 60 L HA 0.417 4.764 4.340 0.012 0.000 0.280 60 L C -1.340 175.520 176.870 -0.016 0.000 1.006 60 L CA -0.208 54.627 54.840 -0.007 0.000 0.836 60 L CB 0.427 42.485 42.059 -0.001 0.000 1.221 60 L HN 0.192 nan 8.230 nan 0.000 0.418 61 L N 3.729 124.941 121.223 -0.019 0.000 2.325 61 L HA 0.532 4.879 4.340 0.012 0.000 0.278 61 L C 0.245 177.092 176.870 -0.038 0.000 1.023 61 L CA -0.691 54.127 54.840 -0.037 0.000 0.811 61 L CB 1.767 43.801 42.059 -0.041 0.000 1.249 61 L HN 0.590 nan 8.230 nan 0.000 0.431 62 E N 2.659 122.814 120.200 -0.075 0.000 2.344 62 E HA 0.298 4.655 4.350 0.012 0.000 0.270 62 E C -1.386 175.144 176.600 -0.116 0.000 1.021 62 E CA -0.427 55.925 56.400 -0.079 0.000 0.887 62 E CB 1.052 30.677 29.700 -0.125 0.000 0.997 62 E HN 0.317 nan 8.360 nan 0.000 0.429 63 L N 5.475 126.732 121.223 0.056 0.000 2.555 63 L HA 0.280 4.628 4.340 0.012 0.000 0.264 63 L C -1.630 175.398 176.870 0.264 0.000 0.972 63 L CA -0.545 54.387 54.840 0.153 0.000 0.876 63 L CB 1.714 43.812 42.059 0.066 0.000 1.216 63 L HN 0.391 nan 8.230 nan 0.000 0.415 64 D N 3.515 124.183 120.400 0.447 0.000 2.317 64 D HA 0.156 4.803 4.640 0.012 0.000 0.234 64 D C 0.799 177.089 176.300 -0.016 0.000 1.112 64 D CA -0.049 54.032 54.000 0.134 0.000 0.840 64 D CB 2.000 42.893 40.800 0.154 0.000 1.078 64 D HN 0.352 nan 8.370 nan 0.000 0.486 65 V N 4.090 123.914 119.914 -0.150 0.000 2.913 65 V HA -0.152 3.975 4.120 0.012 0.000 0.260 65 V C 1.906 177.918 176.094 -0.136 0.000 1.098 65 V CA 1.667 63.913 62.300 -0.090 0.000 1.121 65 V CB -0.209 31.556 31.823 -0.097 0.000 0.714 65 V HN 0.612 nan 8.190 nan 0.000 0.487 66 Q N -0.581 119.043 119.800 -0.293 0.000 2.398 66 Q HA 0.029 4.376 4.340 0.012 0.000 0.204 66 Q C 0.880 176.796 176.000 -0.141 0.000 0.932 66 Q CA 0.066 55.646 55.803 -0.373 0.000 0.916 66 Q CB 0.121 28.586 28.738 -0.456 0.000 1.024 66 Q HN 0.647 nan 8.270 nan 0.000 0.504 67 N N 1.295 119.903 118.700 -0.155 0.000 2.408 67 N HA -0.037 4.711 4.740 0.012 0.000 0.257 67 N C 0.570 176.038 175.510 -0.069 0.000 1.064 67 N CA -0.021 52.910 53.050 -0.198 0.000 0.952 67 N CB 0.756 38.897 38.487 -0.577 0.000 1.093 67 N HN 0.066 nan 8.380 nan 0.000 0.490 68 E N 2.657 122.848 120.200 -0.014 0.000 2.216 68 E HA -0.174 4.183 4.350 0.012 0.000 0.192 68 E C 1.156 177.793 176.600 0.061 0.000 0.988 68 E CA 0.701 57.130 56.400 0.048 0.000 0.834 68 E CB 0.244 29.975 29.700 0.051 0.000 0.772 68 E HN 0.817 nan 8.360 nan 0.000 0.479 69 E N -0.320 119.910 120.200 0.050 0.000 2.216 69 E HA -0.195 4.162 4.350 0.012 0.000 0.192 69 E C 1.568 178.277 176.600 0.181 0.000 0.988 69 E CA 0.808 57.265 56.400 0.094 0.000 0.834 69 E CB -0.499 29.249 29.700 0.080 0.000 0.772 69 E HN 0.507 nan 8.360 nan 0.000 0.479 70 H N 0.947 120.032 119.070 0.025 0.000 2.352 70 H HA -0.073 4.489 4.556 0.010 0.000 0.299 70 H C 2.374 177.714 175.328 0.020 0.000 1.097 70 H CA 1.378 57.440 56.048 0.023 0.000 1.311 70 H CB 0.090 29.867 29.762 0.026 0.000 1.377 70 H HN 0.153 nan 8.280 nan 0.000 0.504 71 L N 0.244 121.564 121.223 0.162 0.000 2.056 71 L HA -0.142 4.206 4.340 0.012 0.000 0.207 71 L C 2.916 179.823 176.870 0.062 0.000 1.078 71 L CA 0.791 55.686 54.840 0.092 0.000 0.749 71 L CB -0.341 41.770 42.059 0.086 0.000 0.901 71 L HN 0.278 nan 8.230 nan 0.000 0.433 72 A N -0.157 122.703 122.820 0.067 0.000 1.972 72 A HA -0.180 4.147 4.320 0.012 0.000 0.219 72 A C 2.467 180.072 177.584 0.035 0.000 1.169 72 A CA 1.961 54.026 52.037 0.047 0.000 0.635 72 A CB -0.485 18.544 19.000 0.048 0.000 0.810 72 A HN 0.522 nan 8.150 nan 0.000 0.446 73 S N -0.875 114.849 115.700 0.040 0.000 2.470 73 S HA 0.124 4.602 4.470 0.012 0.000 0.222 73 S C 1.797 176.399 174.600 0.003 0.000 1.024 73 S CA 0.468 58.679 58.200 0.019 0.000 0.931 73 S CB -0.530 62.681 63.200 0.017 0.000 0.791 73 S HN 0.393 nan 8.310 nan 0.000 0.513 74 L N 1.544 122.771 121.223 0.006 0.000 2.058 74 L HA -0.314 4.034 4.340 0.012 0.000 0.226 74 L C 2.899 179.761 176.870 -0.013 0.000 1.089 74 L CA 2.319 57.155 54.840 -0.007 0.000 0.799 74 L CB -1.016 41.044 42.059 0.002 0.000 0.900 74 L HN 0.534 nan 8.230 nan 0.000 0.442 75 A N -0.856 121.957 122.820 -0.011 0.000 1.930 75 A HA -0.097 4.230 4.320 0.012 0.000 0.217 75 A C 2.253 179.830 177.584 -0.012 0.000 1.175 75 A CA 1.562 53.590 52.037 -0.016 0.000 0.627 75 A CB -1.043 17.946 19.000 -0.018 0.000 0.815 75 A HN 0.571 nan 8.150 nan 0.000 0.443 76 G N -0.430 108.366 108.800 -0.007 0.000 2.414 76 G HA2 -0.200 3.767 3.960 0.012 0.000 0.215 76 G HA3 -0.200 3.767 3.960 0.012 0.000 0.215 76 G C 1.743 176.637 174.900 -0.010 0.000 1.188 76 G CA 0.782 45.878 45.100 -0.006 0.000 0.783 76 G HN 0.539 nan 8.290 nan 0.000 0.537 77 R N -0.166 120.326 120.500 -0.014 0.000 2.096 77 R HA -0.089 4.258 4.340 0.012 0.000 0.240 77 R C 2.644 178.932 176.300 -0.019 0.000 1.139 77 R CA 1.434 57.522 56.100 -0.020 0.000 0.952 77 R CB -0.779 29.502 30.300 -0.031 0.000 0.854 77 R HN 0.298 nan 8.270 nan 0.000 0.436 78 V N 0.915 120.818 119.914 -0.019 0.000 2.343 78 V HA -0.255 3.872 4.120 0.012 0.000 0.247 78 V C 2.709 178.794 176.094 -0.015 0.000 1.051 78 V CA 2.304 64.593 62.300 -0.018 0.000 1.036 78 V CB -0.822 30.989 31.823 -0.020 0.000 0.654 78 V HN 0.601 nan 8.190 nan 0.000 0.451 79 T N -1.819 112.727 114.554 -0.013 0.000 2.915 79 T HA -0.182 4.175 4.350 0.012 0.000 0.269 79 T C 1.586 176.281 174.700 -0.008 0.000 1.071 79 T CA 1.589 63.683 62.100 -0.009 0.000 1.132 79 T CB -0.339 68.525 68.868 -0.006 0.000 0.878 79 T HN 0.626 nan 8.240 nan 0.000 0.479 80 E N 1.303 121.497 120.200 -0.009 0.000 2.107 80 E HA 0.069 4.426 4.350 0.012 0.000 0.191 80 E C 2.656 179.250 176.600 -0.010 0.000 0.982 80 E CA 0.888 57.283 56.400 -0.009 0.000 0.809 80 E CB -0.320 29.375 29.700 -0.010 0.000 0.756 80 E HN 0.712 nan 8.360 nan 0.000 0.459 81 A N 1.963 124.776 122.820 -0.012 0.000 1.902 81 A HA -0.150 4.177 4.320 0.012 0.000 0.217 81 A C 2.255 179.833 177.584 -0.010 0.000 1.181 81 A CA 1.371 53.401 52.037 -0.012 0.000 0.623 81 A CB -0.661 18.330 19.000 -0.014 0.000 0.818 81 A HN 0.375 nan 8.150 nan 0.000 0.443 82 I N -4.242 116.322 120.570 -0.010 0.000 3.783 82 I HA 0.476 4.653 4.170 0.012 0.000 0.310 82 I C 0.923 177.036 176.117 -0.006 0.000 1.274 82 I CA 0.355 61.650 61.300 -0.008 0.000 1.294 82 I CB -0.635 37.359 38.000 -0.009 0.000 1.051 82 I HN 0.445 nan 8.210 nan 0.000 0.435 83 G N 1.797 110.593 108.800 -0.006 0.000 2.690 83 G HA2 0.087 4.054 3.960 0.012 0.000 0.686 83 G HA3 0.087 4.054 3.960 0.012 0.000 0.686 83 G C -0.172 174.726 174.900 -0.003 0.000 1.277 83 G CA -0.550 44.547 45.100 -0.004 0.000 0.799 83 G HN 0.787 nan 8.290 nan 0.000 0.613 84 A N 0.213 123.032 122.820 -0.002 0.000 2.531 84 A HA 0.644 4.972 4.320 0.012 0.000 0.236 84 A C 2.173 179.757 177.584 -0.000 0.000 1.062 84 A CA 2.300 54.337 52.037 -0.001 0.000 0.760 84 A CB -0.081 18.919 19.000 -0.000 0.000 0.995 84 A HN 2.992 nan 8.150 nan 0.000 0.501 85 G N 1.951 110.752 108.800 0.001 0.000 2.189 85 G HA2 -0.296 3.671 3.960 0.012 0.000 0.267 85 G HA3 -0.296 3.671 3.960 0.012 0.000 0.267 85 G C 0.137 175.038 174.900 0.002 0.000 0.975 85 G CA 0.725 45.826 45.100 0.002 0.000 0.644 85 G HN 0.997 nan 8.290 nan 0.000 0.537 86 N N 0.461 119.161 118.700 0.000 0.000 2.509 86 N HA 0.602 5.349 4.740 0.012 0.000 0.287 86 N C -0.072 175.437 175.510 -0.002 0.000 1.121 86 N CA -0.440 52.609 53.050 -0.001 0.000 0.977 86 N CB 0.864 39.350 38.487 -0.003 0.000 1.167 86 N HN 0.034 nan 8.380 nan 0.000 0.476 87 K N 1.105 121.504 120.400 -0.002 0.000 2.400 87 K HA 0.463 4.790 4.320 0.012 0.000 0.246 87 K C -0.876 175.719 176.600 -0.009 0.000 0.995 87 K CA -0.719 55.565 56.287 -0.005 0.000 0.840 87 K CB 1.754 34.255 32.500 0.001 0.000 1.293 87 K HN 0.342 nan 8.250 nan 0.000 0.445 88 L N 1.759 122.972 121.223 -0.016 0.000 2.326 88 L HA 0.168 4.515 4.340 0.012 0.000 0.278 88 L C 0.938 177.799 176.870 -0.016 0.000 1.092 88 L CA -0.029 54.800 54.840 -0.018 0.000 0.810 88 L CB 0.601 42.643 42.059 -0.029 0.000 1.153 88 L HN 0.541 nan 8.230 nan 0.000 0.439 89 D N 1.905 122.299 120.400 -0.010 0.000 2.366 89 D HA 0.149 4.797 4.640 0.012 0.000 0.205 89 D C 0.616 176.913 176.300 -0.005 0.000 1.022 89 D CA 0.394 54.391 54.000 -0.006 0.000 0.868 89 D CB 1.153 41.952 40.800 -0.002 0.000 0.953 89 D HN 0.662 nan 8.370 nan 0.000 0.514 90 G N 0.069 108.866 108.800 -0.006 0.000 2.742 90 G HA2 0.479 4.447 3.960 0.012 0.000 0.296 90 G HA3 0.479 4.447 3.960 0.012 0.000 0.296 90 G C -1.587 173.312 174.900 -0.001 0.000 1.436 90 G CA -0.329 44.772 45.100 0.002 0.000 0.928 90 G HN -0.064 nan 8.290 nan 0.000 0.520 91 V N 1.033 120.951 119.914 0.007 0.000 2.623 91 V HA 0.547 4.674 4.120 0.012 0.000 0.304 91 V C -0.553 175.574 176.094 0.056 0.000 1.054 91 V CA -0.690 61.617 62.300 0.011 0.000 0.882 91 V CB 1.907 33.713 31.823 -0.028 0.000 1.002 91 V HN 0.664 nan 8.190 nan 0.000 0.424 92 V N 4.493 124.450 119.914 0.072 0.000 2.384 92 V HA 0.422 4.549 4.120 0.012 0.000 0.287 92 V C -0.321 175.866 176.094 0.156 0.000 1.020 92 V CA -0.595 61.776 62.300 0.118 0.000 0.850 92 V CB 1.492 33.367 31.823 0.087 0.000 0.987 92 V HN 0.885 nan 8.190 nan 0.000 0.436 93 H N 4.074 123.228 119.070 0.140 0.000 2.597 93 H HA 0.437 5.000 4.556 0.011 0.000 0.303 93 H C -0.357 175.060 175.328 0.147 0.000 1.057 93 H CA -0.019 56.130 56.048 0.169 0.000 1.261 93 H CB 1.667 31.623 29.762 0.323 0.000 1.397 93 H HN 0.598 nan 8.280 nan 0.000 0.461 94 S N 6.831 122.485 115.700 -0.076 0.000 2.526 94 S HA 0.249 4.726 4.470 0.012 0.000 0.220 94 S C -0.350 174.203 174.600 -0.079 0.000 1.159 94 S CA -0.684 57.521 58.200 0.008 0.000 1.196 94 S CB -0.900 62.335 63.200 0.058 0.000 1.225 94 S HN 0.669 nan 8.310 nan 0.000 0.432 95 I N -0.805 119.612 120.570 -0.256 0.000 2.646 95 I HA 1.020 5.197 4.170 0.012 0.000 0.299 95 I C -0.278 175.845 176.117 0.009 0.000 1.036 95 I CA -0.550 60.645 61.300 -0.175 0.000 1.074 95 I CB 1.946 39.764 38.000 -0.303 0.000 1.258 95 I HN 0.262 nan 8.210 nan 0.000 0.430 96 G N 4.671 113.516 108.800 0.075 0.000 2.667 96 G HA2 0.638 4.606 3.960 0.012 0.000 0.294 96 G HA3 0.638 4.606 3.960 0.012 0.000 0.294 96 G C -2.232 172.794 174.900 0.210 0.000 1.467 96 G CA -0.567 44.619 45.100 0.144 0.000 0.852 96 G HN 0.822 nan 8.290 nan 0.000 0.521 97 F N 0.978 120.937 119.950 0.014 0.000 2.669 97 F HA 0.760 5.295 4.527 0.012 0.000 0.315 97 F C -1.516 174.282 175.800 -0.003 0.000 1.109 97 F CA -0.968 57.033 58.000 0.002 0.000 1.028 97 F CB 2.354 41.337 39.000 -0.028 0.000 1.287 97 F HN 0.649 nan 8.300 nan 0.000 0.452 98 M N 7.949 126.987 119.600 -0.937 0.000 2.271 98 M HA 0.601 5.088 4.480 0.012 0.000 0.285 98 M C -2.793 172.903 176.300 -1.007 0.000 1.059 98 M CA -2.079 52.797 55.300 -0.707 0.000 0.940 98 M CB 2.101 34.513 32.600 -0.313 0.000 1.636 98 M HN 0.256 nan 8.290 nan 0.000 0.460 99 P HA 0.001 nan 4.420 nan 0.000 0.267 99 P C -0.029 177.136 177.300 -0.224 0.000 1.201 99 P CA 0.104 63.017 63.100 -0.312 0.000 0.775 99 P CB 0.492 32.139 31.700 -0.087 0.000 0.854 100 Q N 0.870 120.596 119.800 -0.123 0.000 2.170 100 Q HA -0.158 4.189 4.340 0.012 0.000 0.203 100 Q C 1.567 177.547 176.000 -0.033 0.000 0.976 100 Q CA 1.694 57.456 55.803 -0.067 0.000 0.858 100 Q CB -0.317 28.408 28.738 -0.021 0.000 0.907 100 Q HN 0.474 nan 8.270 nan 0.000 0.433 101 T N -0.609 113.922 114.554 -0.039 0.000 2.760 101 T HA -0.177 4.180 4.350 0.012 0.000 0.269 101 T C 1.233 175.925 174.700 -0.015 0.000 1.047 101 T CA 1.409 63.491 62.100 -0.031 0.000 1.139 101 T CB -0.307 68.525 68.868 -0.061 0.000 0.855 101 T HN 0.508 nan 8.240 nan 0.000 0.471 102 G N -0.245 108.531 108.800 -0.040 0.000 3.233 102 G HA2 0.481 4.448 3.960 0.012 0.000 0.227 102 G HA3 0.481 4.448 3.960 0.012 0.000 0.227 102 G C 0.112 175.123 174.900 0.184 0.000 1.175 102 G CA -0.203 44.948 45.100 0.084 0.000 0.781 102 G HN 0.363 nan 8.290 nan 0.000 0.542 103 M N -1.655 118.004 119.600 0.099 0.000 2.622 103 M HA 0.482 4.969 4.480 0.012 0.000 0.276 103 M C 0.982 177.330 176.300 0.080 0.000 1.265 103 M CA 0.009 55.357 55.300 0.081 0.000 0.850 103 M CB 2.149 34.755 32.600 0.009 0.000 1.720 103 M HN 0.307 nan 8.290 nan 0.000 0.465 104 G N 1.254 110.106 108.800 0.087 0.000 2.620 104 G HA2 -0.325 3.642 3.960 0.012 0.000 0.315 104 G HA3 -0.325 3.642 3.960 0.012 0.000 0.315 104 G C 0.503 175.446 174.900 0.072 0.000 1.179 104 G CA 0.999 46.142 45.100 0.073 0.000 0.971 104 G HN 0.724 nan 8.290 nan 0.000 0.544 105 I N 1.982 122.586 120.570 0.058 0.000 3.265 105 I HA 0.129 4.307 4.170 0.012 0.000 0.282 105 I C 1.232 177.386 176.117 0.061 0.000 1.207 105 I CA 0.118 61.449 61.300 0.052 0.000 1.449 105 I CB -0.125 37.899 38.000 0.040 0.000 1.121 105 I HN 0.504 nan 8.210 nan 0.000 0.442 106 N N 3.087 121.828 118.700 0.067 0.000 2.359 106 N HA -0.007 4.741 4.740 0.012 0.000 0.261 106 N C -2.286 173.288 175.510 0.107 0.000 1.267 106 N CA -0.982 52.114 53.050 0.077 0.000 0.864 106 N CB 0.630 39.159 38.487 0.069 0.000 1.063 106 N HN -0.069 nan 8.380 nan 0.000 0.474 107 P HA -0.098 nan 4.420 nan 0.000 0.260 107 P C 0.524 177.940 177.300 0.193 0.000 1.172 107 P CA 0.110 63.282 63.100 0.120 0.000 0.760 107 P CB 0.139 31.910 31.700 0.120 0.000 0.773 108 F N 4.042 123.990 119.950 -0.003 0.000 2.085 108 F HA -0.275 4.259 4.527 0.012 0.000 0.299 108 F C 1.634 177.669 175.800 0.392 0.000 1.096 108 F CA 1.845 59.883 58.000 0.063 0.000 1.227 108 F CB -0.416 38.406 39.000 -0.296 0.000 0.983 108 F HN 0.223 nan 8.300 nan 0.000 0.482 109 F N 0.240 120.378 119.950 0.314 0.000 2.604 109 F HA -0.051 4.483 4.527 0.012 0.000 0.298 109 F C 1.954 177.828 175.800 0.125 0.000 1.131 109 F CA 0.739 58.875 58.000 0.226 0.000 1.457 109 F CB -0.953 38.170 39.000 0.205 0.000 1.095 109 F HN -0.001 nan 8.300 nan 0.000 0.574 110 D N -0.098 120.467 120.400 0.275 0.000 2.339 110 D HA 0.139 4.786 4.640 0.012 0.000 0.217 110 D C 0.895 177.225 176.300 0.050 0.000 1.050 110 D CA 0.199 54.286 54.000 0.146 0.000 0.856 110 D CB -0.056 40.817 40.800 0.122 0.000 0.922 110 D HN 0.030 nan 8.370 nan 0.000 0.518 111 A N 2.196 125.016 122.820 0.001 0.000 2.396 111 A HA 0.383 4.710 4.320 0.012 0.000 0.279 111 A C -2.144 175.296 177.584 -0.240 0.000 1.165 111 A CA -0.973 50.946 52.037 -0.197 0.000 0.824 111 A CB 0.033 18.730 19.000 -0.505 0.000 1.100 111 A HN -0.086 nan 8.150 nan 0.000 0.516 112 P HA 0.002 nan 4.420 nan 0.000 0.269 112 P C 0.428 177.603 177.300 -0.208 0.000 1.209 112 P CA -0.043 62.977 63.100 -0.133 0.000 0.776 112 P CB 0.319 31.964 31.700 -0.092 0.000 0.876 113 Y N 2.932 123.089 120.300 -0.238 0.000 2.274 113 Y HA -0.218 4.338 4.550 0.011 0.000 0.290 113 Y C 2.278 178.060 175.900 -0.197 0.000 1.145 113 Y CA 1.996 59.941 58.100 -0.257 0.000 1.203 113 Y CB -0.937 37.414 38.460 -0.181 0.000 0.984 113 Y HN 0.434 nan 8.280 nan 0.000 0.533 114 A N 0.080 122.755 122.820 -0.243 0.000 1.917 114 A HA -0.237 4.090 4.320 0.012 0.000 0.219 114 A C 1.980 179.396 177.584 -0.279 0.000 1.182 114 A CA 2.199 54.089 52.037 -0.246 0.000 0.633 114 A CB -0.815 18.121 19.000 -0.107 0.000 0.819 114 A HN 0.507 nan 8.150 nan 0.000 0.448 115 D N -0.419 119.826 120.400 -0.259 0.000 2.097 115 D HA -0.080 4.567 4.640 0.012 0.000 0.197 115 D C 2.135 178.252 176.300 -0.306 0.000 0.984 115 D CA 1.457 55.325 54.000 -0.219 0.000 0.826 115 D CB -0.580 40.100 40.800 -0.200 0.000 0.973 115 D HN 0.209 nan 8.370 nan 0.000 0.460 116 V N 0.633 120.250 119.914 -0.495 0.000 2.287 116 V HA -0.231 3.896 4.120 0.012 0.000 0.248 116 V C 2.567 178.377 176.094 -0.474 0.000 1.053 116 V CA 1.908 63.874 62.300 -0.557 0.000 1.027 116 V CB -0.638 30.689 31.823 -0.826 0.000 0.646 116 V HN 0.173 nan 8.190 nan 0.000 0.447 117 S N -1.050 114.200 115.700 -0.750 0.000 2.383 117 S HA -0.229 4.248 4.470 0.012 0.000 0.227 117 S C 2.117 176.585 174.600 -0.219 0.000 1.026 117 S CA 1.863 59.705 58.200 -0.596 0.000 0.981 117 S CB -0.232 62.472 63.200 -0.826 0.000 0.818 117 S HN 0.591 nan 8.310 nan 0.000 0.472 118 K N 0.141 120.443 120.400 -0.163 0.000 2.026 118 K HA -0.079 4.248 4.320 0.012 0.000 0.208 118 K C 2.160 178.808 176.600 0.080 0.000 1.048 118 K CA 1.407 57.693 56.287 -0.002 0.000 0.929 118 K CB -0.791 31.724 32.500 0.026 0.000 0.713 118 K HN 0.433 nan 8.250 nan 0.000 0.439 119 G N 1.212 110.041 108.800 0.047 0.000 2.442 119 G HA2 -0.229 3.738 3.960 0.012 0.000 0.219 119 G HA3 -0.229 3.738 3.960 0.012 0.000 0.219 119 G C 1.485 176.438 174.900 0.088 0.000 1.141 119 G CA 0.892 46.036 45.100 0.072 0.000 0.763 119 G HN 0.268 nan 8.290 nan 0.000 0.554 120 I N -0.462 120.143 120.570 0.057 0.000 2.286 120 I HA -0.119 4.058 4.170 0.012 0.000 0.245 120 I C 2.551 178.781 176.117 0.188 0.000 1.104 120 I CA 0.961 62.324 61.300 0.105 0.000 1.397 120 I CB -0.347 37.696 38.000 0.073 0.000 1.072 120 I HN 0.141 nan 8.210 nan 0.000 0.417 121 H N 1.707 120.795 119.070 0.031 0.000 2.289 121 H HA -0.169 4.394 4.556 0.011 0.000 0.296 121 H C 2.165 177.570 175.328 0.128 0.000 1.091 121 H CA 2.003 58.079 56.048 0.047 0.000 1.274 121 H CB -0.266 29.465 29.762 -0.051 0.000 1.364 121 H HN 0.255 nan 8.280 nan 0.000 0.490 122 I N -0.518 120.158 120.570 0.177 0.000 2.286 122 I HA -0.189 3.988 4.170 0.012 0.000 0.245 122 I C 2.336 178.570 176.117 0.195 0.000 1.104 122 I CA 1.355 62.704 61.300 0.082 0.000 1.397 122 I CB -0.134 37.872 38.000 0.011 0.000 1.072 122 I HN 0.137 nan 8.210 nan 0.000 0.417 123 S N -0.029 115.794 115.700 0.204 0.000 2.458 123 S HA 0.188 4.665 4.470 0.012 0.000 0.223 123 S C 1.683 176.414 174.600 0.219 0.000 1.019 123 S CA 0.830 59.160 58.200 0.217 0.000 0.937 123 S CB 0.423 63.716 63.200 0.155 0.000 0.788 123 S HN 0.511 nan 8.310 nan 0.000 0.511 124 A N -0.285 122.661 122.820 0.210 0.000 1.964 124 A HA 0.341 4.668 4.320 0.012 0.000 0.198 124 A C 1.633 179.343 177.584 0.211 0.000 1.599 124 A CA -0.037 52.101 52.037 0.168 0.000 0.968 124 A CB -0.827 18.261 19.000 0.147 0.000 1.029 124 A HN 0.388 nan 8.150 nan 0.000 0.508 125 Y N 2.380 122.762 120.300 0.136 0.000 2.242 125 Y HA -0.181 4.373 4.550 0.006 0.000 0.291 125 Y C 2.639 178.628 175.900 0.148 0.000 1.137 125 Y CA 2.139 60.307 58.100 0.113 0.000 1.181 125 Y CB -0.117 38.376 38.460 0.056 0.000 0.989 125 Y HN 0.387 nan 8.280 nan 0.000 0.527 126 S N -0.972 114.927 115.700 0.332 0.000 2.442 126 S HA -0.292 4.185 4.470 0.012 0.000 0.236 126 S C 1.874 176.548 174.600 0.123 0.000 1.007 126 S CA 1.165 59.517 58.200 0.253 0.000 0.965 126 S CB -1.285 62.117 63.200 0.336 0.000 0.773 126 S HN 0.677 nan 8.310 nan 0.000 0.504 127 Y N 2.382 122.590 120.300 -0.153 0.000 2.242 127 Y HA 0.106 4.664 4.550 0.014 0.000 0.291 127 Y C 2.550 178.328 175.900 -0.203 0.000 1.137 127 Y CA 0.741 58.611 58.100 -0.383 0.000 1.181 127 Y CB -0.798 37.337 38.460 -0.541 0.000 0.989 127 Y HN 0.349 nan 8.280 nan 0.000 0.527 128 A N -0.557 122.164 122.820 -0.166 0.000 1.897 128 A HA -0.142 4.186 4.320 0.012 0.000 0.215 128 A C 2.375 179.784 177.584 -0.292 0.000 1.181 128 A CA 1.864 53.745 52.037 -0.260 0.000 0.620 128 A CB -1.141 17.668 19.000 -0.318 0.000 0.821 128 A HN 0.534 nan 8.150 nan 0.000 0.443 129 S N -0.471 115.045 115.700 -0.305 0.000 2.406 129 S HA -0.067 4.410 4.470 0.012 0.000 0.228 129 S C 1.993 176.536 174.600 -0.095 0.000 1.020 129 S CA 1.359 59.457 58.200 -0.171 0.000 0.965 129 S CB -0.495 62.675 63.200 -0.050 0.000 0.798 129 S HN 0.479 nan 8.310 nan 0.000 0.488 130 M N 1.679 121.226 119.600 -0.089 0.000 2.086 130 M HA -0.034 4.453 4.480 0.012 0.000 0.261 130 M C 2.778 178.982 176.300 -0.161 0.000 1.067 130 M CA 1.607 56.858 55.300 -0.081 0.000 1.116 130 M CB -0.819 31.768 32.600 -0.021 0.000 1.348 130 M HN 0.540 nan 8.290 nan 0.000 0.407 131 A N 0.433 123.094 122.820 -0.265 0.000 1.908 131 A HA -0.234 4.094 4.320 0.012 0.000 0.218 131 A C 2.161 179.618 177.584 -0.213 0.000 1.181 131 A CA 2.072 53.941 52.037 -0.280 0.000 0.627 131 A CB -0.748 18.047 19.000 -0.342 0.000 0.818 131 A HN 0.454 nan 8.150 nan 0.000 0.445 132 K N -0.346 119.955 120.400 -0.165 0.000 1.978 132 K HA -0.147 4.181 4.320 0.012 0.000 0.214 132 K C 2.230 178.771 176.600 -0.098 0.000 1.049 132 K CA 1.465 57.684 56.287 -0.113 0.000 0.939 132 K CB -0.460 31.991 32.500 -0.083 0.000 0.721 132 K HN 0.337 nan 8.250 nan 0.000 0.441 133 A N 1.119 123.893 122.820 -0.076 0.000 1.948 133 A HA -0.170 4.157 4.320 0.012 0.000 0.220 133 A C 2.126 179.661 177.584 -0.081 0.000 1.177 133 A CA 1.713 53.717 52.037 -0.055 0.000 0.636 133 A CB -0.453 18.529 19.000 -0.029 0.000 0.815 133 A HN 0.400 nan 8.150 nan 0.000 0.449 134 L N -1.749 119.400 121.223 -0.122 0.000 2.425 134 L HA 0.137 4.484 4.340 0.012 0.000 0.215 134 L C 2.276 179.023 176.870 -0.205 0.000 1.065 134 L CA 0.090 54.850 54.840 -0.133 0.000 0.842 134 L CB -0.290 41.701 42.059 -0.113 0.000 1.033 134 L HN 0.281 nan 8.230 nan 0.000 0.474 135 L N 0.683 121.711 121.223 -0.326 0.000 2.137 135 L HA -0.196 4.151 4.340 0.012 0.000 0.213 135 L C -0.445 176.044 176.870 -0.636 0.000 1.085 135 L CA 1.604 56.076 54.840 -0.614 0.000 0.760 135 L CB -1.356 40.125 42.059 -0.963 0.000 0.893 135 L HN 0.237 nan 8.230 nan 0.000 0.434 136 P HA -0.117 nan 4.420 nan 0.000 0.226 136 P C 1.125 178.418 177.300 -0.011 0.000 1.153 136 P CA 1.159 64.234 63.100 -0.041 0.000 0.777 136 P CB -0.044 31.668 31.700 0.019 0.000 0.794 137 I N -6.612 113.919 120.570 -0.065 0.000 3.889 137 I HA 0.332 4.510 4.170 0.012 0.000 0.332 137 I C 0.204 176.296 176.117 -0.041 0.000 1.493 137 I CA -0.188 61.092 61.300 -0.033 0.000 1.158 137 I CB -0.356 37.627 38.000 -0.029 0.000 1.117 137 I HN -0.261 nan 8.210 nan 0.000 0.411 138 M N 1.196 120.757 119.600 -0.065 0.000 2.423 138 M HA 0.408 4.895 4.480 0.012 0.000 0.335 138 M C -0.366 175.938 176.300 0.007 0.000 1.177 138 M CA -0.539 54.733 55.300 -0.047 0.000 1.038 138 M CB 1.195 33.739 32.600 -0.094 0.000 1.641 138 M HN 0.069 nan 8.290 nan 0.000 0.455 139 N N 2.781 121.486 118.700 0.008 0.000 2.525 139 N HA 0.368 5.115 4.740 0.012 0.000 0.271 139 N C -2.437 173.092 175.510 0.032 0.000 1.194 139 N CA -1.136 51.928 53.050 0.022 0.000 0.964 139 N CB 0.291 38.783 38.487 0.008 0.000 1.126 139 N HN 0.332 nan 8.380 nan 0.000 0.452 140 P HA 0.065 nan 4.420 nan 0.000 0.269 140 P C 0.734 178.042 177.300 0.013 0.000 1.215 140 P CA 0.322 63.445 63.100 0.038 0.000 0.780 140 P CB 0.524 32.240 31.700 0.027 0.000 0.898 141 G N 0.767 109.572 108.800 0.008 0.000 2.225 141 G HA2 -0.196 3.771 3.960 0.012 0.000 0.254 141 G HA3 -0.196 3.771 3.960 0.012 0.000 0.254 141 G C 0.639 175.536 174.900 -0.006 0.000 0.988 141 G CA 0.117 45.211 45.100 -0.010 0.000 0.625 141 G HN 0.901 nan 8.290 nan 0.000 0.527 142 G N -0.467 108.335 108.800 0.003 0.000 2.712 142 G HA2 0.507 4.475 3.960 0.012 0.000 0.258 142 G HA3 0.507 4.475 3.960 0.012 0.000 0.258 142 G C 0.131 175.034 174.900 0.004 0.000 1.241 142 G CA 1.106 46.206 45.100 -0.000 0.000 0.923 142 G HN 1.478 nan 8.290 nan 0.000 0.548 143 S N -1.272 114.430 115.700 0.004 0.000 2.603 143 S HA 0.517 4.994 4.470 0.012 0.000 0.274 143 S C -0.890 173.722 174.600 0.020 0.000 1.168 143 S CA -0.708 57.503 58.200 0.019 0.000 0.963 143 S CB 0.651 63.869 63.200 0.031 0.000 1.078 143 S HN 0.480 nan 8.310 nan 0.000 0.477 144 I N 4.012 124.600 120.570 0.030 0.000 2.474 144 I HA 0.660 4.837 4.170 0.012 0.000 0.294 144 I C -0.896 175.309 176.117 0.146 0.000 1.005 144 I CA -0.931 60.393 61.300 0.040 0.000 1.113 144 I CB 2.115 40.076 38.000 -0.066 0.000 1.289 144 I HN 0.353 nan 8.210 nan 0.000 0.436 145 V N 4.184 124.219 119.914 0.201 0.000 2.623 145 V HA 0.743 4.870 4.120 0.012 0.000 0.304 145 V C 0.175 176.459 176.094 0.317 0.000 1.054 145 V CA -0.523 61.905 62.300 0.214 0.000 0.882 145 V CB 1.634 33.533 31.823 0.126 0.000 1.002 145 V HN 0.905 nan 8.190 nan 0.000 0.424 146 G N 3.782 112.715 108.800 0.222 0.000 2.568 146 G HA2 0.739 4.706 3.960 0.012 0.000 0.313 146 G HA3 0.739 4.706 3.960 0.012 0.000 0.313 146 G C -0.888 174.040 174.900 0.046 0.000 1.227 146 G CA -0.906 44.281 45.100 0.144 0.000 0.979 146 G HN 0.386 nan 8.290 nan 0.000 0.486 147 M N 1.327 120.993 119.600 0.110 0.000 2.238 147 M HA 0.424 4.911 4.480 0.012 0.000 0.350 147 M C -0.988 175.348 176.300 0.059 0.000 1.138 147 M CA -0.993 54.356 55.300 0.081 0.000 1.040 147 M CB 1.247 33.918 32.600 0.118 0.000 1.639 147 M HN 0.563 nan 8.290 nan 0.000 0.451 148 D N 1.493 121.915 120.400 0.037 0.000 2.423 148 D HA 0.657 5.304 4.640 0.012 0.000 0.235 148 D C -1.971 174.429 176.300 0.167 0.000 1.011 148 D CA -0.279 53.756 54.000 0.058 0.000 0.963 148 D CB 1.887 42.650 40.800 -0.062 0.000 1.349 148 D HN 0.372 nan 8.370 nan 0.000 0.508 149 F N 1.558 121.528 119.950 0.033 0.000 2.579 149 F HA 0.236 4.769 4.527 0.011 0.000 0.325 149 F C -0.754 175.092 175.800 0.078 0.000 1.162 149 F CA -1.044 56.956 58.000 0.001 0.000 0.946 149 F CB 1.380 40.322 39.000 -0.097 0.000 1.211 149 F HN 0.152 nan 8.300 nan 0.000 0.447 150 D N 8.143 128.309 120.400 -0.390 0.000 2.518 150 D HA 0.022 4.669 4.640 0.012 0.000 0.270 150 D C -1.821 174.418 176.300 -0.102 0.000 1.338 150 D CA -0.778 53.116 54.000 -0.177 0.000 0.983 150 D CB 0.883 41.605 40.800 -0.131 0.000 1.126 150 D HN 0.305 nan 8.370 nan 0.000 0.543 151 P HA 0.031 nan 4.420 nan 0.000 0.266 151 P C 0.897 178.233 177.300 0.060 0.000 1.381 151 P CA -0.055 63.113 63.100 0.114 0.000 0.940 151 P CB 0.096 31.894 31.700 0.164 0.000 1.435 152 S N -0.409 115.311 115.700 0.034 0.000 2.419 152 S HA -0.083 4.394 4.470 0.012 0.000 0.235 152 S C 1.080 175.680 174.600 0.001 0.000 1.019 152 S CA 0.561 58.773 58.200 0.021 0.000 0.982 152 S CB -0.549 62.662 63.200 0.019 0.000 0.789 152 S HN 0.027 nan 8.310 nan 0.000 0.490 153 R N 1.065 121.560 120.500 -0.008 0.000 2.670 153 R HA 0.749 5.096 4.340 0.012 0.000 0.289 153 R C -0.162 176.135 176.300 -0.006 0.000 0.965 153 R CA -0.338 55.749 56.100 -0.021 0.000 0.899 153 R CB 1.229 31.505 30.300 -0.041 0.000 1.173 153 R HN 0.283 nan 8.270 nan 0.000 0.456 154 A N 3.491 126.289 122.820 -0.036 0.000 2.448 154 A HA 0.539 4.866 4.320 0.012 0.000 0.239 154 A C 0.432 178.005 177.584 -0.017 0.000 1.080 154 A CA 0.067 52.073 52.037 -0.052 0.000 0.779 154 A CB 0.210 19.126 19.000 -0.139 0.000 1.026 154 A HN 0.808 nan 8.150 nan 0.000 0.499 155 M N 0.481 120.087 119.600 0.009 0.000 2.643 155 M HA 0.600 5.087 4.480 0.012 0.000 0.276 155 M C -3.031 173.301 176.300 0.053 0.000 1.200 155 M CA -1.675 53.656 55.300 0.052 0.000 0.863 155 M CB 1.663 34.343 32.600 0.134 0.000 1.711 155 M HN 0.400 nan 8.290 nan 0.000 0.492 156 P HA 0.367 nan 4.420 nan 0.000 0.269 156 P C 0.461 177.824 177.300 0.105 0.000 1.215 156 P CA 0.999 64.130 63.100 0.051 0.000 0.780 156 P CB 1.099 32.824 31.700 0.042 0.000 0.898 157 A N 1.230 124.108 122.820 0.097 0.000 2.079 157 A HA -0.362 3.965 4.320 0.012 0.000 0.230 157 A C 1.738 179.440 177.584 0.196 0.000 0.537 157 A CA 1.671 53.782 52.037 0.124 0.000 1.134 157 A CB -2.983 16.079 19.000 0.102 0.000 1.423 157 A HN 0.632 nan 8.150 nan 0.000 0.706 158 Y N 0.942 121.281 120.300 0.065 0.000 2.293 158 Y HA -0.178 4.380 4.550 0.012 0.000 0.291 158 Y C 1.726 177.694 175.900 0.113 0.000 1.137 158 Y CA 1.666 59.815 58.100 0.082 0.000 1.202 158 Y CB -0.040 38.502 38.460 0.136 0.000 0.990 158 Y HN 0.742 nan 8.280 nan 0.000 0.537 159 N N -1.074 117.713 118.700 0.146 0.000 1.320 159 N HA -0.392 4.355 4.740 0.012 0.000 0.139 159 N C 0.482 176.053 175.510 0.102 0.000 0.550 159 N CA 2.278 55.409 53.050 0.135 0.000 1.036 159 N CB -1.685 36.953 38.487 0.252 0.000 1.344 159 N HN 0.538 nan 8.380 nan 0.000 0.468 160 W N 0.301 121.669 121.300 0.114 0.000 2.800 160 W HA 0.230 4.897 4.660 0.013 0.000 0.249 160 W C 2.368 178.809 176.519 -0.130 0.000 1.294 160 W CA -0.018 57.337 57.345 0.015 0.000 1.402 160 W CB -0.065 29.324 29.460 -0.118 0.000 1.126 160 W HN 0.265 nan 8.180 nan 0.000 0.652 161 M N 0.041 119.553 119.600 -0.147 0.000 2.159 161 M HA -0.150 4.338 4.480 0.012 0.000 0.263 161 M C 1.896 177.906 176.300 -0.482 0.000 1.063 161 M CA 1.717 56.745 55.300 -0.454 0.000 1.110 161 M CB -1.586 30.413 32.600 -1.001 0.000 1.374 161 M HN -0.097 nan 8.290 nan 0.000 0.411 162 T N 0.306 114.566 114.554 -0.490 0.000 2.665 162 T HA -0.140 4.217 4.350 0.012 0.000 0.268 162 T C 1.974 176.710 174.700 0.061 0.000 1.035 162 T CA 1.751 63.843 62.100 -0.013 0.000 1.151 162 T CB -0.702 68.245 68.868 0.132 0.000 0.862 162 T HN 0.202 nan 8.240 nan 0.000 0.438 163 V N 1.822 121.783 119.914 0.079 0.000 2.343 163 V HA -0.156 3.972 4.120 0.012 0.000 0.247 163 V C 2.971 179.161 176.094 0.160 0.000 1.051 163 V CA 1.607 64.004 62.300 0.162 0.000 1.036 163 V CB -1.321 30.687 31.823 0.310 0.000 0.654 163 V HN 0.577 nan 8.190 nan 0.000 0.451 164 A N -0.481 122.419 122.820 0.133 0.000 1.972 164 A HA -0.187 4.140 4.320 0.012 0.000 0.219 164 A C 2.281 179.928 177.584 0.106 0.000 1.169 164 A CA 1.557 53.662 52.037 0.114 0.000 0.635 164 A CB -0.341 18.703 19.000 0.074 0.000 0.810 164 A HN 0.409 nan 8.150 nan 0.000 0.446 165 K N 0.112 120.577 120.400 0.107 0.000 2.062 165 K HA 0.016 4.344 4.320 0.012 0.000 0.205 165 K C 2.284 178.946 176.600 0.104 0.000 1.051 165 K CA 1.308 57.674 56.287 0.132 0.000 0.941 165 K CB -0.710 31.932 32.500 0.237 0.000 0.719 165 K HN 0.444 nan 8.250 nan 0.000 0.440 166 S N 1.493 117.259 115.700 0.110 0.000 2.359 166 S HA -0.177 4.300 4.470 0.012 0.000 0.224 166 S C 2.134 176.791 174.600 0.094 0.000 1.035 166 S CA 1.409 59.666 58.200 0.095 0.000 1.018 166 S CB -0.314 62.944 63.200 0.096 0.000 0.876 166 S HN 0.445 nan 8.310 nan 0.000 0.448 167 A N 1.637 124.522 122.820 0.109 0.000 1.892 167 A HA -0.098 4.230 4.320 0.012 0.000 0.218 167 A C 2.125 179.763 177.584 0.090 0.000 1.188 167 A CA 1.429 53.533 52.037 0.112 0.000 0.631 167 A CB -0.907 18.171 19.000 0.130 0.000 0.822 167 A HN 0.465 nan 8.150 nan 0.000 0.447 168 L N -0.441 120.819 121.223 0.062 0.000 2.042 168 L HA -0.234 4.113 4.340 0.012 0.000 0.210 168 L C 2.586 179.427 176.870 -0.048 0.000 1.076 168 L CA 2.226 57.061 54.840 -0.009 0.000 0.749 168 L CB -0.554 41.484 42.059 -0.034 0.000 0.893 168 L HN 0.556 nan 8.230 nan 0.000 0.432 169 E N -1.012 119.180 120.200 -0.013 0.000 2.118 169 E HA -0.238 4.119 4.350 0.012 0.000 0.195 169 E C 2.226 178.848 176.600 0.037 0.000 0.992 169 E CA 1.440 57.832 56.400 -0.014 0.000 0.804 169 E CB -0.073 29.634 29.700 0.012 0.000 0.741 169 E HN 0.381 nan 8.360 nan 0.000 0.458 170 S N 0.117 115.872 115.700 0.092 0.000 2.355 170 S HA -0.109 4.368 4.470 0.012 0.000 0.222 170 S C 2.153 176.917 174.600 0.274 0.000 1.031 170 S CA 0.746 59.054 58.200 0.180 0.000 0.993 170 S CB -0.027 63.289 63.200 0.193 0.000 0.859 170 S HN 0.056 nan 8.310 nan 0.000 0.453 171 V N 2.711 122.743 119.914 0.196 0.000 2.287 171 V HA -0.186 3.941 4.120 0.012 0.000 0.248 171 V C 2.383 178.621 176.094 0.240 0.000 1.053 171 V CA 2.134 64.565 62.300 0.218 0.000 1.027 171 V CB -1.174 30.735 31.823 0.143 0.000 0.646 171 V HN 0.574 nan 8.190 nan 0.000 0.447 172 N N 0.663 119.437 118.700 0.123 0.000 2.091 172 N HA -0.237 4.510 4.740 0.012 0.000 0.193 172 N C 1.937 177.521 175.510 0.123 0.000 1.021 172 N CA 1.897 55.020 53.050 0.121 0.000 0.862 172 N CB -0.253 38.183 38.487 -0.086 0.000 1.018 172 N HN 0.437 nan 8.380 nan 0.000 0.429 173 R N -1.453 119.087 120.500 0.066 0.000 2.115 173 R HA -0.045 4.303 4.340 0.012 0.000 0.230 173 R C 1.767 177.982 176.300 -0.142 0.000 1.111 173 R CA 1.200 57.264 56.100 -0.060 0.000 0.976 173 R CB -0.334 29.878 30.300 -0.146 0.000 0.870 173 R HN 0.327 nan 8.270 nan 0.000 0.445 174 F N -0.275 119.704 119.950 0.048 0.000 2.335 174 F HA -0.075 4.460 4.527 0.013 0.000 0.296 174 F C 2.321 178.146 175.800 0.042 0.000 1.091 174 F CA 0.528 58.553 58.000 0.041 0.000 1.399 174 F CB -0.314 38.707 39.000 0.036 0.000 1.067 174 F HN -0.259 nan 8.300 nan 0.000 0.520 175 V N 0.205 120.252 119.914 0.223 0.000 2.332 175 V HA -0.344 3.783 4.120 0.012 0.000 0.248 175 V C 2.604 178.752 176.094 0.090 0.000 1.055 175 V CA 1.849 64.227 62.300 0.129 0.000 1.038 175 V CB -1.287 30.620 31.823 0.140 0.000 0.651 175 V HN 0.363 nan 8.190 nan 0.000 0.450 176 A N -0.003 122.868 122.820 0.085 0.000 1.940 176 A HA -0.259 4.068 4.320 0.012 0.000 0.219 176 A C 2.360 179.967 177.584 0.038 0.000 1.176 176 A CA 2.026 54.092 52.037 0.048 0.000 0.631 176 A CB -0.479 18.534 19.000 0.021 0.000 0.814 176 A HN 0.552 nan 8.150 nan 0.000 0.446 177 R N -0.472 120.045 120.500 0.029 0.000 2.075 177 R HA -0.087 4.260 4.340 0.012 0.000 0.232 177 R C 2.077 178.422 176.300 0.076 0.000 1.126 177 R CA 1.342 57.462 56.100 0.034 0.000 0.963 177 R CB -0.268 30.049 30.300 0.027 0.000 0.858 177 R HN 0.517 nan 8.270 nan 0.000 0.435 178 E N 0.831 121.094 120.200 0.105 0.000 2.072 178 E HA -0.132 4.226 4.350 0.012 0.000 0.191 178 E C 2.063 178.783 176.600 0.200 0.000 0.985 178 E CA 1.348 57.832 56.400 0.140 0.000 0.801 178 E CB -0.290 29.483 29.700 0.122 0.000 0.750 178 E HN 0.342 nan 8.360 nan 0.000 0.452 179 A N 1.380 124.279 122.820 0.131 0.000 1.933 179 A HA -0.061 4.266 4.320 0.012 0.000 0.218 179 A C 2.491 180.183 177.584 0.180 0.000 1.175 179 A CA 1.758 53.875 52.037 0.135 0.000 0.628 179 A CB -1.083 17.939 19.000 0.036 0.000 0.814 179 A HN 0.332 nan 8.150 nan 0.000 0.444 180 G N -0.395 108.472 108.800 0.111 0.000 2.498 180 G HA2 -0.204 3.763 3.960 0.012 0.000 0.219 180 G HA3 -0.204 3.763 3.960 0.012 0.000 0.219 180 G C 1.514 176.450 174.900 0.061 0.000 1.119 180 G CA 0.987 46.131 45.100 0.074 0.000 0.766 180 G HN 0.606 nan 8.290 nan 0.000 0.552 181 K N -0.885 119.557 120.400 0.071 0.000 2.362 181 K HA -0.002 4.325 4.320 0.012 0.000 0.200 181 K C 1.120 177.598 176.600 -0.203 0.000 1.046 181 K CA 0.675 56.920 56.287 -0.071 0.000 0.952 181 K CB -0.050 32.376 32.500 -0.124 0.000 0.753 181 K HN 0.509 nan 8.250 nan 0.000 0.466 182 Y N -0.936 119.359 120.300 -0.008 0.000 2.481 182 Y HA 0.208 4.763 4.550 0.008 0.000 0.247 182 Y C 1.285 177.178 175.900 -0.011 0.000 1.151 182 Y CA 0.061 58.155 58.100 -0.010 0.000 1.238 182 Y CB 1.253 39.706 38.460 -0.013 0.000 1.179 182 Y HN 0.138 nan 8.280 nan 0.000 0.524 183 G N 0.535 109.404 108.800 0.114 0.000 2.143 183 G HA2 -0.255 3.713 3.960 0.012 0.000 0.249 183 G HA3 -0.255 3.713 3.960 0.012 0.000 0.249 183 G C -0.204 174.734 174.900 0.063 0.000 0.981 183 G CA 0.254 45.393 45.100 0.065 0.000 0.665 183 G HN 0.122 nan 8.290 nan 0.000 0.528 184 V N 0.212 120.179 119.914 0.089 0.000 2.617 184 V HA 0.653 4.780 4.120 0.012 0.000 0.298 184 V C 0.907 177.025 176.094 0.040 0.000 1.048 184 V CA -0.787 61.543 62.300 0.050 0.000 0.964 184 V CB 1.585 33.422 31.823 0.023 0.000 1.004 184 V HN 0.390 nan 8.190 nan 0.000 0.466 185 R N 1.623 122.140 120.500 0.028 0.000 2.500 185 R HA 0.641 4.988 4.340 0.012 0.000 0.277 185 R C -0.288 176.037 176.300 0.042 0.000 1.026 185 R CA -0.076 56.044 56.100 0.033 0.000 1.058 185 R CB 1.422 31.741 30.300 0.031 0.000 1.078 185 R HN 0.716 nan 8.270 nan 0.000 0.509 186 S N 1.032 116.769 115.700 0.062 0.000 2.557 186 S HA 0.576 5.054 4.470 0.012 0.000 0.291 186 S C -1.299 173.365 174.600 0.107 0.000 1.116 186 S CA -0.729 57.541 58.200 0.116 0.000 0.992 186 S CB 0.615 63.907 63.200 0.153 0.000 1.028 186 S HN 0.692 nan 8.310 nan 0.000 0.484 187 N N 1.814 120.587 118.700 0.120 0.000 2.853 187 N HA 0.670 5.417 4.740 0.012 0.000 0.258 187 N C -2.124 173.380 175.510 -0.009 0.000 1.444 187 N CA -0.756 52.317 53.050 0.039 0.000 0.837 187 N CB 0.837 39.339 38.487 0.024 0.000 1.489 187 N HN 0.325 nan 8.380 nan 0.000 0.529 188 L N 0.811 121.981 121.223 -0.088 0.000 2.370 188 L HA 0.619 4.966 4.340 0.012 0.000 0.266 188 L C -1.064 175.726 176.870 -0.134 0.000 1.002 188 L CA -0.931 53.827 54.840 -0.137 0.000 0.818 188 L CB 2.008 43.943 42.059 -0.206 0.000 1.325 188 L HN 0.350 nan 8.230 nan 0.000 0.418 189 V N 2.248 122.106 119.914 -0.094 0.000 2.357 189 V HA 0.645 4.773 4.120 0.012 0.000 0.284 189 V C 0.210 176.232 176.094 -0.119 0.000 1.018 189 V CA -0.905 61.336 62.300 -0.099 0.000 0.841 189 V CB 1.423 33.242 31.823 -0.006 0.000 0.991 189 V HN 0.855 nan 8.190 nan 0.000 0.437 190 A N 4.835 127.497 122.820 -0.263 0.000 2.376 190 A HA 0.773 5.101 4.320 0.012 0.000 0.298 190 A C 0.520 178.066 177.584 -0.063 0.000 1.271 190 A CA 0.058 51.973 52.037 -0.203 0.000 0.926 190 A CB 0.152 18.896 19.000 -0.427 0.000 1.141 190 A HN 1.150 nan 8.150 nan 0.000 0.539 191 A N 2.626 125.477 122.820 0.050 0.000 2.282 191 A HA 0.773 5.100 4.320 0.012 0.000 0.319 191 A C 0.818 178.398 177.584 -0.005 0.000 1.121 191 A CA 0.052 52.134 52.037 0.076 0.000 0.836 191 A CB 0.512 19.602 19.000 0.151 0.000 1.146 191 A HN 1.397 nan 8.150 nan 0.000 0.494 192 G N 0.048 108.607 108.800 -0.402 0.000 2.616 192 G HA2 0.528 4.495 3.960 0.012 0.000 0.268 192 G HA3 0.528 4.495 3.960 0.012 0.000 0.268 192 G C -2.632 172.023 174.900 -0.410 0.000 1.213 192 G CA -1.272 43.201 45.100 -1.045 0.000 0.926 192 G HN 0.559 nan 8.290 nan 0.000 0.523 193 P HA 0.267 nan 4.420 nan 0.000 0.276 193 P C -0.679 176.675 177.300 0.091 0.000 1.230 193 P CA -0.058 62.865 63.100 -0.295 0.000 0.776 193 P CB 1.210 32.651 31.700 -0.432 0.000 0.888 194 I N 3.603 124.168 120.570 -0.008 0.000 2.465 194 I HA 0.282 4.460 4.170 0.012 0.000 0.291 194 I C 0.939 177.025 176.117 -0.051 0.000 1.014 194 I CA -1.001 60.296 61.300 -0.006 0.000 1.093 194 I CB 1.793 39.797 38.000 0.006 0.000 1.267 194 I HN 0.228 nan 8.210 nan 0.000 0.431 195 R N 3.441 123.908 120.500 -0.056 0.000 2.435 195 R HA 0.249 4.596 4.340 0.012 0.000 0.325 195 R C 0.071 176.352 176.300 -0.033 0.000 1.149 195 R CA 0.168 56.240 56.100 -0.047 0.000 0.995 195 R CB 0.191 30.465 30.300 -0.044 0.000 1.008 195 R HN 0.537 nan 8.270 nan 0.000 0.470 196 T N 1.280 115.818 114.554 -0.026 0.000 2.888 196 T HA 0.241 4.598 4.350 0.012 0.000 0.288 196 T C 1.147 175.846 174.700 -0.002 0.000 1.063 196 T CA -0.814 61.284 62.100 -0.004 0.000 1.010 196 T CB 0.939 69.809 68.868 0.004 0.000 1.214 196 T HN 0.290 nan 8.240 nan 0.000 0.533 197 L N 1.340 122.571 121.223 0.013 0.000 2.189 197 L HA 0.076 4.423 4.340 0.012 0.000 0.214 197 L C 2.560 179.445 176.870 0.025 0.000 1.097 197 L CA 1.986 56.838 54.840 0.020 0.000 0.764 197 L CB -1.417 40.662 42.059 0.034 0.000 0.900 197 L HN 0.699 nan 8.230 nan 0.000 0.436 198 A N -2.480 120.353 122.820 0.021 0.000 2.178 198 A HA 0.256 4.583 4.320 0.012 0.000 0.211 198 A C 1.603 179.191 177.584 0.007 0.000 1.157 198 A CA 0.527 52.581 52.037 0.028 0.000 0.780 198 A CB -0.176 18.849 19.000 0.041 0.000 0.828 198 A HN 0.311 nan 8.150 nan 0.000 0.476 199 M N -1.810 117.781 119.600 -0.015 0.000 2.317 199 M HA 0.495 4.982 4.480 0.012 0.000 0.213 199 M C 0.656 176.920 176.300 -0.060 0.000 1.159 199 M CA 0.712 55.998 55.300 -0.024 0.000 1.879 199 M CB 0.408 32.997 32.600 -0.018 0.000 1.113 199 M HN 0.279 nan 8.290 nan 0.000 0.908 221 G N 0.462 109.375 108.800 0.188 0.000 4.294 221 G HA2 0.100 4.067 3.960 0.012 0.000 0.301 221 G HA3 0.100 4.067 3.960 0.012 0.000 0.301 221 G C 0.195 175.194 174.900 0.164 0.000 1.321 221 G CA -0.222 44.965 45.100 0.145 0.000 1.190 221 G HN 0.181 nan 8.290 nan 0.000 0.600 222 W N 0.194 121.539 121.300 0.075 0.000 2.494 222 W HA -0.011 4.657 4.660 0.012 0.000 0.286 222 W C 1.464 178.050 176.519 0.111 0.000 1.218 222 W CA 1.035 58.407 57.345 0.046 0.000 1.313 222 W CB 0.294 29.770 29.460 0.025 0.000 1.105 222 W HN 0.511 nan 8.180 nan 0.000 0.561 223 D N 0.340 120.987 120.400 0.411 0.000 2.221 223 D HA -0.253 4.394 4.640 0.012 0.000 0.204 223 D C 1.951 178.345 176.300 0.157 0.000 0.982 223 D CA 1.481 55.664 54.000 0.305 0.000 0.857 223 D CB 0.080 41.024 40.800 0.241 0.000 0.934 223 D HN 0.053 nan 8.370 nan 0.000 0.475 224 Q N -0.089 119.773 119.800 0.103 0.000 1.965 224 Q HA 0.005 4.352 4.340 0.012 0.000 0.200 224 Q C 2.219 178.210 176.000 -0.016 0.000 0.981 224 Q CA 1.395 57.218 55.803 0.034 0.000 0.834 224 Q CB -0.002 28.745 28.738 0.015 0.000 0.900 224 Q HN 0.116 nan 8.270 nan 0.000 0.426 225 R N -0.160 120.290 120.500 -0.084 0.000 2.120 225 R HA 0.084 4.431 4.340 0.012 0.000 0.234 225 R C 0.154 176.379 176.300 -0.125 0.000 1.123 225 R CA 0.678 56.683 56.100 -0.159 0.000 0.975 225 R CB -0.281 29.828 30.300 -0.318 0.000 0.866 225 R HN 0.208 nan 8.270 nan 0.000 0.446 226 A N 1.559 124.341 122.820 -0.064 0.000 2.484 226 A HA 0.158 4.485 4.320 0.012 0.000 0.268 226 A C -1.799 175.811 177.584 0.043 0.000 1.114 226 A CA -1.130 50.921 52.037 0.023 0.000 0.780 226 A CB 0.229 19.339 19.000 0.183 0.000 1.061 226 A HN 0.051 nan 8.150 nan 0.000 0.505 227 P HA -0.127 nan 4.420 nan 0.000 0.220 227 P C 0.811 178.140 177.300 0.048 0.000 1.148 227 P CA 1.142 64.253 63.100 0.019 0.000 0.803 227 P CB -0.040 31.659 31.700 -0.002 0.000 0.782 228 I N -5.980 114.640 120.570 0.083 0.000 3.914 228 I HA 0.527 4.704 4.170 0.012 0.000 0.333 228 I C 0.652 176.847 176.117 0.131 0.000 1.449 228 I CA -0.414 60.943 61.300 0.096 0.000 1.135 228 I CB -0.380 37.680 38.000 0.100 0.000 1.073 228 I HN -0.090 nan 8.210 nan 0.000 0.401 229 G N 1.135 110.027 108.800 0.154 0.000 2.814 229 G HA2 -0.262 3.706 3.960 0.012 0.000 0.677 229 G HA3 -0.262 3.706 3.960 0.012 0.000 0.677 229 G C -1.260 173.853 174.900 0.355 0.000 1.429 229 G CA -0.159 45.059 45.100 0.197 0.000 0.868 229 G HN 0.548 nan 8.290 nan 0.000 0.553 230 W N 1.783 123.154 121.300 0.119 0.000 3.211 230 W HA 0.549 5.216 4.660 0.012 0.000 0.335 230 W C -1.284 175.287 176.519 0.086 0.000 1.113 230 W CA -0.836 56.595 57.345 0.142 0.000 1.235 230 W CB 2.079 31.712 29.460 0.289 0.000 1.365 230 W HN 0.712 nan 8.180 nan 0.000 0.476 231 N N 5.418 123.689 118.700 -0.716 0.000 2.518 231 N HA 0.240 4.987 4.740 0.012 0.000 0.254 231 N C 0.661 175.726 175.510 -0.742 0.000 0.979 231 N CA -0.191 52.537 53.050 -0.536 0.000 0.930 231 N CB 1.054 39.331 38.487 -0.350 0.000 1.152 231 N HN 0.511 nan 8.380 nan 0.000 0.505 232 M N 1.860 121.218 119.600 -0.403 0.000 2.549 232 M HA -0.052 4.435 4.480 0.012 0.000 0.260 232 M C 1.029 177.208 176.300 -0.201 0.000 1.076 232 M CA 1.116 56.282 55.300 -0.223 0.000 1.090 232 M CB 0.079 32.669 32.600 -0.017 0.000 1.418 232 M HN 0.374 nan 8.290 nan 0.000 0.486 233 K N -0.186 120.090 120.400 -0.207 0.000 2.426 233 K HA -0.012 4.315 4.320 0.012 0.000 0.193 233 K C -0.097 176.379 176.600 -0.206 0.000 1.028 233 K CA 0.255 56.446 56.287 -0.161 0.000 1.047 233 K CB 0.217 32.649 32.500 -0.114 0.000 0.821 233 K HN 0.040 nan 8.250 nan 0.000 0.513 234 D N -0.084 120.136 120.400 -0.300 0.000 2.461 234 D HA 0.228 4.875 4.640 0.012 0.000 0.240 234 D C 0.183 176.270 176.300 -0.355 0.000 1.094 234 D CA -0.321 53.495 54.000 -0.307 0.000 0.868 234 D CB 1.397 42.020 40.800 -0.296 0.000 1.062 234 D HN 0.058 nan 8.370 nan 0.000 0.530 235 A N 2.618 125.208 122.820 -0.384 0.000 2.167 235 A HA -0.028 4.299 4.320 0.012 0.000 0.214 235 A C 1.898 179.358 177.584 -0.207 0.000 1.151 235 A CA 0.947 52.774 52.037 -0.350 0.000 0.735 235 A CB -0.214 18.416 19.000 -0.618 0.000 0.802 235 A HN 0.557 nan 8.150 nan 0.000 0.467 236 T N 1.179 115.623 114.554 -0.184 0.000 2.708 236 T HA -0.082 4.275 4.350 0.012 0.000 0.266 236 T C -0.233 174.455 174.700 -0.021 0.000 1.037 236 T CA 1.757 63.823 62.100 -0.057 0.000 1.146 236 T CB -1.205 67.641 68.868 -0.037 0.000 0.865 236 T HN 0.398 nan 8.240 nan 0.000 0.435 237 P HA -0.069 nan 4.420 nan 0.000 0.216 237 P C 1.893 179.244 177.300 0.085 0.000 1.150 237 P CA 0.582 63.695 63.100 0.023 0.000 0.837 237 P CB -0.291 31.416 31.700 0.011 0.000 0.786 238 V N -0.646 119.326 119.914 0.096 0.000 2.323 238 V HA -0.139 3.988 4.120 0.012 0.000 0.244 238 V C 2.136 178.290 176.094 0.099 0.000 1.041 238 V CA 2.152 64.535 62.300 0.138 0.000 1.025 238 V CB -1.567 30.369 31.823 0.189 0.000 0.656 238 V HN 0.079 nan 8.190 nan 0.000 0.451 239 A N 0.221 123.090 122.820 0.081 0.000 1.948 239 A HA -0.257 4.070 4.320 0.012 0.000 0.220 239 A C 2.290 179.918 177.584 0.073 0.000 1.177 239 A CA 2.379 54.468 52.037 0.088 0.000 0.636 239 A CB -0.657 18.408 19.000 0.108 0.000 0.815 239 A HN 0.677 nan 8.150 nan 0.000 0.449 240 K N -1.159 119.280 120.400 0.065 0.000 2.057 240 K HA -0.078 4.249 4.320 0.012 0.000 0.206 240 K C 2.130 178.770 176.600 0.066 0.000 1.050 240 K CA 1.636 57.957 56.287 0.057 0.000 0.935 240 K CB -0.402 32.125 32.500 0.046 0.000 0.715 240 K HN 0.497 nan 8.250 nan 0.000 0.439 241 T N 1.360 115.961 114.554 0.078 0.000 2.708 241 T HA -0.118 4.239 4.350 0.012 0.000 0.266 241 T C 2.057 176.802 174.700 0.076 0.000 1.037 241 T CA 1.249 63.398 62.100 0.081 0.000 1.146 241 T CB -0.259 68.665 68.868 0.094 0.000 0.865 241 T HN -0.062 nan 8.240 nan 0.000 0.435 242 V N 0.940 120.900 119.914 0.076 0.000 2.332 242 V HA -0.232 3.895 4.120 0.012 0.000 0.248 242 V C 2.829 178.967 176.094 0.073 0.000 1.055 242 V CA 1.447 63.791 62.300 0.074 0.000 1.038 242 V CB -0.831 31.039 31.823 0.078 0.000 0.651 242 V HN 0.617 nan 8.190 nan 0.000 0.450 243 C N -0.013 119.329 119.300 0.070 0.000 2.440 243 C HA -0.023 4.444 4.460 0.012 0.000 0.278 243 C C 3.086 178.130 174.990 0.088 0.000 1.295 243 C CA 0.569 59.629 59.018 0.070 0.000 1.738 243 C CB -1.312 26.464 27.740 0.059 0.000 1.987 243 C HN 0.639 nan 8.230 nan 0.000 0.492 244 A N 0.203 123.078 122.820 0.091 0.000 1.940 244 A HA -0.154 4.173 4.320 0.012 0.000 0.219 244 A C 2.101 179.763 177.584 0.130 0.000 1.176 244 A CA 1.546 53.653 52.037 0.118 0.000 0.631 244 A CB -0.600 18.458 19.000 0.098 0.000 0.814 244 A HN 0.627 nan 8.150 nan 0.000 0.446 245 L N -0.925 120.356 121.223 0.098 0.000 2.217 245 L HA -0.066 4.281 4.340 0.012 0.000 0.211 245 L C 2.292 179.207 176.870 0.075 0.000 1.107 245 L CA 0.590 55.480 54.840 0.083 0.000 0.783 245 L CB -0.260 41.840 42.059 0.069 0.000 0.919 245 L HN 0.373 nan 8.230 nan 0.000 0.442 246 L N -0.918 120.350 121.223 0.075 0.000 2.291 246 L HA -0.060 4.287 4.340 0.012 0.000 0.214 246 L C 1.838 178.746 176.870 0.064 0.000 1.120 246 L CA 0.111 54.988 54.840 0.061 0.000 0.799 246 L CB -0.402 41.691 42.059 0.056 0.000 0.925 246 L HN 0.307 nan 8.230 nan 0.000 0.446 247 S N -1.033 114.726 115.700 0.099 0.000 2.633 247 S HA 0.007 4.484 4.470 0.012 0.000 0.257 247 S C 0.614 175.241 174.600 0.044 0.000 1.265 247 S CA -0.462 57.813 58.200 0.126 0.000 0.980 247 S CB 0.543 63.912 63.200 0.281 0.000 1.017 247 S HN 0.115 nan 8.310 nan 0.000 0.577 248 D N -0.553 119.800 120.400 -0.079 0.000 2.336 248 D HA 0.164 4.811 4.640 0.012 0.000 0.228 248 D C -0.023 176.005 176.300 -0.455 0.000 1.120 248 D CA 0.237 54.061 54.000 -0.293 0.000 0.839 248 D CB -0.241 40.308 40.800 -0.418 0.000 0.932 248 D HN 0.655 nan 8.370 nan 0.000 0.509 249 W N -0.261 121.051 121.300 0.020 0.000 3.177 249 W HA 0.171 4.839 4.660 0.012 0.000 0.309 249 W C 0.435 176.967 176.519 0.023 0.000 1.224 249 W CA -0.275 57.083 57.345 0.021 0.000 1.718 249 W CB 0.778 30.251 29.460 0.021 0.000 1.078 249 W HN -0.156 nan 8.180 nan 0.000 0.618 250 L N 2.175 123.495 121.223 0.161 0.000 2.892 250 L HA 0.293 4.640 4.340 0.012 0.000 0.251 250 L C -1.649 175.249 176.870 0.047 0.000 1.339 250 L CA -1.881 53.023 54.840 0.107 0.000 0.900 250 L CB -0.001 42.122 42.059 0.106 0.000 1.246 250 L HN -0.192 nan 8.230 nan 0.000 0.524 251 P HA 0.073 nan 4.420 nan 0.000 0.241 251 P C 0.795 178.093 177.300 -0.003 0.000 1.191 251 P CA 0.474 63.561 63.100 -0.021 0.000 0.771 251 P CB 0.711 32.369 31.700 -0.070 0.000 0.929 252 A N -0.575 122.253 122.820 0.014 0.000 2.571 252 A HA 0.299 4.626 4.320 0.012 0.000 0.274 252 A C 0.661 178.259 177.584 0.022 0.000 1.196 252 A CA 0.085 52.131 52.037 0.015 0.000 0.957 252 A CB -0.295 18.714 19.000 0.015 0.000 1.150 252 A HN 0.218 nan 8.150 nan 0.000 0.539 253 T N -0.362 114.209 114.554 0.028 0.000 2.779 253 T HA 0.659 5.016 4.350 0.012 0.000 0.280 253 T C -0.495 174.221 174.700 0.026 0.000 0.987 253 T CA -0.067 62.051 62.100 0.030 0.000 0.966 253 T CB 1.220 70.112 68.868 0.039 0.000 0.933 253 T HN 0.113 nan 8.240 nan 0.000 0.442 254 T N 1.573 116.139 114.554 0.020 0.000 2.894 254 T HA 0.654 5.011 4.350 0.012 0.000 0.309 254 T C 0.848 175.553 174.700 0.009 0.000 1.208 254 T CA -0.161 61.951 62.100 0.020 0.000 1.016 254 T CB 1.206 70.085 68.868 0.019 0.000 1.192 254 T HN 1.553 nan 8.240 nan 0.000 0.491 255 G N 1.425 110.233 108.800 0.013 0.000 2.225 255 G HA2 -0.184 3.783 3.960 0.012 0.000 0.267 255 G HA3 -0.184 3.783 3.960 0.012 0.000 0.267 255 G C -0.295 174.598 174.900 -0.012 0.000 1.024 255 G CA 0.459 45.558 45.100 -0.002 0.000 0.784 255 G HN 0.802 nan 8.290 nan 0.000 0.507 256 D N -0.915 119.480 120.400 -0.010 0.000 2.450 256 D HA 0.714 5.361 4.640 0.012 0.000 0.238 256 D C 0.197 176.458 176.300 -0.065 0.000 1.020 256 D CA -0.540 53.449 54.000 -0.018 0.000 1.010 256 D CB 1.507 42.310 40.800 0.005 0.000 1.342 256 D HN 0.106 nan 8.370 nan 0.000 0.530 257 I N 1.726 122.236 120.570 -0.100 0.000 2.406 257 I HA 0.303 4.481 4.170 0.012 0.000 0.290 257 I C -0.550 175.382 176.117 -0.308 0.000 0.999 257 I CA -0.700 60.434 61.300 -0.277 0.000 1.124 257 I CB 1.715 39.455 38.000 -0.434 0.000 1.289 257 I HN 0.131 nan 8.210 nan 0.000 0.441 258 I N 6.617 127.011 120.570 -0.292 0.000 2.336 258 I HA 0.250 4.428 4.170 0.012 0.000 0.292 258 I C -0.732 175.208 176.117 -0.295 0.000 0.991 258 I CA -0.396 60.811 61.300 -0.154 0.000 1.227 258 I CB 0.609 38.594 38.000 -0.025 0.000 1.366 258 I HN 0.261 nan 8.210 nan 0.000 0.466 259 Y N 4.998 125.261 120.300 -0.061 0.000 2.404 259 Y HA 0.584 5.142 4.550 0.013 0.000 0.344 259 Y C 0.560 176.458 175.900 -0.002 0.000 0.970 259 Y CA -0.802 57.225 58.100 -0.120 0.000 1.180 259 Y CB 1.123 39.363 38.460 -0.367 0.000 1.138 259 Y HN 0.622 nan 8.280 nan 0.000 0.510 260 A N 3.097 125.983 122.820 0.111 0.000 2.937 260 A HA 0.351 4.678 4.320 0.012 0.000 0.338 260 A C 0.007 177.655 177.584 0.107 0.000 1.273 260 A CA -0.468 51.677 52.037 0.181 0.000 0.937 260 A CB -0.475 18.645 19.000 0.200 0.000 1.133 260 A HN 0.766 nan 8.150 nan 0.000 0.491 261 D N -0.057 120.361 120.400 0.031 0.000 2.562 261 D HA 0.203 4.850 4.640 0.012 0.000 0.246 261 D C 0.855 177.137 176.300 -0.030 0.000 1.347 261 D CA 0.502 54.301 54.000 -0.336 0.000 0.800 261 D CB -0.430 40.399 40.800 0.049 0.000 1.111 261 D HN 1.048 nan 8.370 nan 0.000 0.508 262 G N 0.328 109.291 108.800 0.272 0.000 2.143 262 G HA2 -0.067 3.901 3.960 0.012 0.000 0.248 262 G HA3 -0.067 3.901 3.960 0.012 0.000 0.248 262 G C 1.258 176.259 174.900 0.169 0.000 0.991 262 G CA 0.617 45.917 45.100 0.333 0.000 0.689 262 G HN 1.413 nan 8.290 nan 0.000 0.522 263 G N -1.149 107.730 108.800 0.132 0.000 2.179 263 G HA2 0.058 4.025 3.960 0.012 0.000 0.260 263 G HA3 0.058 4.025 3.960 0.012 0.000 0.260 263 G C 1.864 176.722 174.900 -0.071 0.000 0.977 263 G CA 1.393 46.520 45.100 0.045 0.000 0.641 263 G HN 2.116 nan 8.290 nan 0.000 0.533 264 A N 0.976 123.732 122.820 -0.107 0.000 1.903 264 A HA -0.217 4.110 4.320 0.012 0.000 0.219 264 A C 2.048 179.412 177.584 -0.365 0.000 1.191 264 A CA 2.558 54.378 52.037 -0.361 0.000 0.638 264 A CB -0.950 17.530 19.000 -0.866 0.000 0.823 264 A HN 1.582 nan 8.150 nan 0.000 0.451 265 H N 0.045 118.892 119.070 -0.372 0.000 2.560 265 H HA -0.052 4.511 4.556 0.012 0.000 0.283 265 H C 1.329 176.464 175.328 -0.322 0.000 1.028 265 H CA 1.807 57.633 56.048 -0.370 0.000 1.221 265 H CB -0.960 28.573 29.762 -0.382 0.000 1.363 265 H HN 0.526 nan 8.280 nan 0.000 0.594 266 T N -2.002 112.119 114.554 -0.720 0.000 3.105 266 T HA 0.164 4.521 4.350 0.012 0.000 0.253 266 T C 0.263 174.760 174.700 -0.339 0.000 1.047 266 T CA -0.512 61.220 62.100 -0.613 0.000 0.944 266 T CB 0.326 68.858 68.868 -0.561 0.000 1.016 266 T HN 0.159 nan 8.240 nan 0.000 0.544 267 Q N 0.807 120.430 119.800 -0.295 0.000 2.304 267 Q HA 0.419 4.766 4.340 0.012 0.000 0.270 267 Q C 0.247 176.122 176.000 -0.208 0.000 1.035 267 Q CA -0.594 55.080 55.803 -0.215 0.000 0.781 267 Q CB 2.423 31.050 28.738 -0.185 0.000 1.261 267 Q HN 0.176 nan 8.270 nan 0.000 0.444 268 L N 3.325 124.449 121.223 -0.165 0.000 2.056 268 L HA 0.040 4.387 4.340 0.012 0.000 0.207 268 L C 0.226 177.015 176.870 -0.135 0.000 1.078 268 L CA 1.886 56.639 54.840 -0.145 0.000 0.749 268 L CB 0.220 42.211 42.059 -0.113 0.000 0.901 268 L HN 0.665 nan 8.230 nan 0.000 0.433 269 L N 0.000 121.152 121.223 -0.118 0.000 2.949 269 L HA 0.000 4.347 4.340 0.012 0.000 0.249 269 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 269 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502