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 3fnh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.107 62.100 0.012 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 G N 0.191 109.004 108.800 0.022 0.000 2.743 3 G HA2 0.363 4.325 3.960 0.002 0.000 0.192 3 G HA3 0.363 4.325 3.960 0.002 0.000 0.192 3 G C 0.846 175.778 174.900 0.053 0.000 1.077 3 G CA 0.366 45.484 45.100 0.029 0.000 0.956 3 G HN 1.712 nan 8.290 nan 0.000 0.556 4 L N -0.057 121.196 121.223 0.051 0.000 2.119 4 L HA -0.166 4.175 4.340 0.002 0.000 0.226 4 L C 1.901 178.840 176.870 0.115 0.000 1.093 4 L CA 2.156 57.050 54.840 0.091 0.000 0.806 4 L CB -0.015 42.074 42.059 0.050 0.000 0.902 4 L HN 0.449 nan 8.230 nan 0.000 0.444 5 L N 0.025 121.292 121.223 0.072 0.000 2.928 5 L HA 0.190 4.531 4.340 0.002 0.000 0.236 5 L C 0.076 176.975 176.870 0.047 0.000 1.290 5 L CA 0.089 54.967 54.840 0.062 0.000 1.099 5 L CB -1.528 40.558 42.059 0.044 0.000 1.437 5 L HN 0.219 nan 8.230 nan 0.000 0.493 6 D N 1.883 122.316 120.400 0.055 0.000 2.389 6 D HA 0.093 4.734 4.640 0.002 0.000 0.263 6 D C 1.126 177.445 176.300 0.032 0.000 1.255 6 D CA 0.646 54.670 54.000 0.041 0.000 0.914 6 D CB 0.897 41.724 40.800 0.045 0.000 1.116 6 D HN 0.527 nan 8.370 nan 0.000 0.502 7 G N 3.747 112.561 108.800 0.022 0.000 2.369 7 G HA2 -0.307 3.654 3.960 0.002 0.000 0.286 7 G HA3 -0.307 3.654 3.960 0.002 0.000 0.286 7 G C 0.298 175.209 174.900 0.018 0.000 0.938 7 G CA 0.648 45.758 45.100 0.017 0.000 1.271 7 G HN 0.554 nan 8.290 nan 0.000 0.488 8 K N -0.506 119.906 120.400 0.019 0.000 2.238 8 K HA 0.648 4.969 4.320 0.002 0.000 0.239 8 K C 0.403 177.011 176.600 0.013 0.000 0.987 8 K CA -1.082 55.216 56.287 0.018 0.000 0.857 8 K CB 1.033 33.549 32.500 0.026 0.000 1.154 8 K HN 0.226 nan 8.250 nan 0.000 0.439 9 R N 2.992 123.498 120.500 0.011 0.000 2.358 9 R HA 0.385 4.726 4.340 0.002 0.000 0.309 9 R C -0.916 175.388 176.300 0.007 0.000 1.026 9 R CA -0.444 55.660 56.100 0.007 0.000 0.909 9 R CB 0.524 30.827 30.300 0.005 0.000 1.153 9 R HN 0.480 nan 8.270 nan 0.000 0.515 10 I N 4.424 124.998 120.570 0.007 0.000 2.355 10 I HA 0.155 4.326 4.170 0.002 0.000 0.288 10 I C 0.015 176.135 176.117 0.006 0.000 0.999 10 I CA -1.243 60.062 61.300 0.009 0.000 1.163 10 I CB 1.560 39.568 38.000 0.014 0.000 1.316 10 I HN 0.258 nan 8.210 nan 0.000 0.454 11 L N 8.909 130.136 121.223 0.006 0.000 2.485 11 L HA 0.283 4.624 4.340 0.002 0.000 0.279 11 L C -0.413 176.466 176.870 0.015 0.000 1.124 11 L CA 0.118 54.963 54.840 0.008 0.000 0.888 11 L CB 0.382 42.444 42.059 0.005 0.000 1.217 11 L HN 0.309 nan 8.230 nan 0.000 0.464 12 V N 5.722 125.645 119.914 0.014 0.000 2.432 12 V HA 0.464 4.585 4.120 0.002 0.000 0.271 12 V C 0.868 176.974 176.094 0.020 0.000 1.046 12 V CA 0.245 62.558 62.300 0.021 0.000 0.945 12 V CB 0.706 32.537 31.823 0.013 0.000 0.992 12 V HN 1.065 nan 8.190 nan 0.000 0.471 13 S N 3.632 119.342 115.700 0.016 0.000 2.758 13 S HA 0.762 5.233 4.470 0.002 0.000 0.292 13 S C 0.994 175.595 174.600 0.001 0.000 1.131 13 S CA 0.162 58.361 58.200 -0.003 0.000 0.997 13 S CB 1.595 64.769 63.200 -0.045 0.000 1.111 13 S HN 2.138 nan 8.310 nan 0.000 0.552 14 G N -0.008 108.787 108.800 -0.009 0.000 2.148 14 G HA2 -0.205 3.756 3.960 0.002 0.000 0.254 14 G HA3 -0.205 3.756 3.960 0.002 0.000 0.254 14 G C 0.039 174.974 174.900 0.058 0.000 0.981 14 G CA 0.274 45.377 45.100 0.005 0.000 0.670 14 G HN 0.820 nan 8.290 nan 0.000 0.528 15 I N -0.082 120.535 120.570 0.078 0.000 2.588 15 I HA 0.419 4.590 4.170 0.002 0.000 0.283 15 I C 1.388 177.563 176.117 0.096 0.000 1.119 15 I CA 0.407 61.774 61.300 0.112 0.000 1.419 15 I CB 1.211 39.294 38.000 0.138 0.000 1.394 15 I HN 0.134 nan 8.210 nan 0.000 0.562 16 I N 3.980 124.602 120.570 0.088 0.000 4.387 16 I HA 0.015 4.187 4.170 0.002 0.000 0.374 16 I C 0.001 176.136 176.117 0.030 0.000 1.196 16 I CA 0.363 61.702 61.300 0.065 0.000 1.221 16 I CB 0.546 38.593 38.000 0.078 0.000 2.146 16 I HN 0.869 nan 8.210 nan 0.000 0.711 17 T N -2.986 111.571 114.554 0.005 0.000 2.660 17 T HA 0.165 4.516 4.350 0.002 0.000 0.299 17 T C -0.809 173.747 174.700 -0.240 0.000 1.763 17 T CA 0.181 62.233 62.100 -0.080 0.000 0.959 17 T CB 0.705 69.536 68.868 -0.062 0.000 1.935 17 T HN 0.136 nan 8.240 nan 0.000 0.470 18 D N -0.165 120.007 120.400 -0.379 0.000 2.368 18 D HA 0.289 4.931 4.640 0.002 0.000 0.218 18 D C 1.054 176.998 176.300 -0.593 0.000 1.112 18 D CA 0.258 53.718 54.000 -0.900 0.000 0.834 18 D CB 0.211 40.582 40.800 -0.715 0.000 0.953 18 D HN 0.588 nan 8.370 nan 0.000 0.505 19 S N -1.834 113.773 115.700 -0.154 0.000 3.009 19 S HA 0.225 4.696 4.470 0.002 0.000 0.254 19 S C 0.298 174.986 174.600 0.148 0.000 1.004 19 S CA -0.704 57.597 58.200 0.169 0.000 1.119 19 S CB 0.045 63.281 63.200 0.061 0.000 1.075 19 S HN 0.035 nan 8.310 nan 0.000 0.618 20 S N 1.569 117.341 115.700 0.121 0.000 2.563 20 S HA 0.295 4.767 4.470 0.002 0.000 0.284 20 S C 1.478 176.243 174.600 0.275 0.000 1.331 20 S CA -0.310 57.985 58.200 0.157 0.000 1.047 20 S CB 0.056 63.341 63.200 0.141 0.000 0.859 20 S HN 0.452 nan 8.310 nan 0.000 0.514 21 I N 2.395 123.080 120.570 0.192 0.000 2.233 21 I HA -0.163 4.008 4.170 0.002 0.000 0.243 21 I C 2.565 178.817 176.117 0.224 0.000 1.093 21 I CA 1.195 62.612 61.300 0.195 0.000 1.380 21 I CB -0.769 37.304 38.000 0.122 0.000 1.067 21 I HN 0.776 nan 8.210 nan 0.000 0.413 22 A N 1.128 124.054 122.820 0.178 0.000 1.958 22 A HA -0.309 4.012 4.320 0.002 0.000 0.221 22 A C 2.248 179.921 177.584 0.149 0.000 1.178 22 A CA 1.905 54.026 52.037 0.141 0.000 0.642 22 A CB -1.128 17.938 19.000 0.110 0.000 0.816 22 A HN 0.495 nan 8.150 nan 0.000 0.453 23 F N 0.191 120.176 119.950 0.059 0.000 2.051 23 F HA -0.217 4.312 4.527 0.002 0.000 0.296 23 F C 2.546 178.295 175.800 -0.085 0.000 1.122 23 F CA 2.319 60.295 58.000 -0.039 0.000 1.201 23 F CB -0.358 38.577 39.000 -0.109 0.000 0.978 23 F HN 0.400 nan 8.300 nan 0.000 0.472 24 H N 0.063 119.243 119.070 0.182 0.000 2.457 24 H HA -0.064 4.494 4.556 0.002 0.000 0.294 24 H C 2.394 177.705 175.328 -0.028 0.000 1.064 24 H CA 1.553 57.637 56.048 0.059 0.000 1.330 24 H CB -0.260 29.600 29.762 0.163 0.000 1.395 24 H HN 0.365 nan 8.280 nan 0.000 0.541 25 I N 1.100 121.734 120.570 0.108 0.000 2.076 25 I HA -0.293 3.878 4.170 0.002 0.000 0.237 25 I C 2.903 178.997 176.117 -0.039 0.000 1.059 25 I CA 1.269 62.596 61.300 0.046 0.000 1.317 25 I CB -0.354 37.684 38.000 0.063 0.000 1.037 25 I HN 0.171 nan 8.210 nan 0.000 0.398 26 A N 0.654 123.411 122.820 -0.105 0.000 1.865 26 A HA -0.285 4.036 4.320 0.002 0.000 0.217 26 A C 2.388 179.833 177.584 -0.232 0.000 1.191 26 A CA 2.165 54.104 52.037 -0.162 0.000 0.623 26 A CB -0.847 18.039 19.000 -0.189 0.000 0.826 26 A HN 0.413 nan 8.150 nan 0.000 0.444 27 R N -0.255 119.998 120.500 -0.412 0.000 2.154 27 R HA -0.197 4.144 4.340 0.002 0.000 0.236 27 R C 1.882 178.086 176.300 -0.160 0.000 1.121 27 R CA 2.798 58.684 56.100 -0.357 0.000 0.915 27 R CB -0.878 29.155 30.300 -0.445 0.000 0.856 27 R HN 0.265 nan 8.270 nan 0.000 0.431 28 V N 1.308 121.166 119.914 -0.092 0.000 2.469 28 V HA -0.257 3.864 4.120 0.002 0.000 0.251 28 V C 2.613 178.690 176.094 -0.029 0.000 1.064 28 V CA 1.854 64.135 62.300 -0.031 0.000 1.066 28 V CB -1.142 30.686 31.823 0.009 0.000 0.667 28 V HN 0.643 nan 8.190 nan 0.000 0.461 29 A N -0.145 122.652 122.820 -0.039 0.000 1.851 29 A HA -0.323 3.998 4.320 0.002 0.000 0.216 29 A C 2.238 179.805 177.584 -0.028 0.000 1.195 29 A CA 2.280 54.303 52.037 -0.024 0.000 0.622 29 A CB -0.553 18.431 19.000 -0.027 0.000 0.831 29 A HN 0.620 nan 8.150 nan 0.000 0.444 30 Q N -0.488 119.280 119.800 -0.053 0.000 2.046 30 Q HA -0.177 4.164 4.340 0.002 0.000 0.200 30 Q C 1.738 177.718 176.000 -0.034 0.000 0.975 30 Q CA 1.334 57.109 55.803 -0.045 0.000 0.836 30 Q CB -0.343 28.357 28.738 -0.065 0.000 0.896 30 Q HN 0.751 nan 8.270 nan 0.000 0.428 31 E N 0.613 120.789 120.200 -0.040 0.000 2.413 31 E HA -0.213 4.138 4.350 0.002 0.000 0.206 31 E C 0.613 177.205 176.600 -0.013 0.000 1.047 31 E CA 0.630 57.015 56.400 -0.025 0.000 0.859 31 E CB -0.010 29.677 29.700 -0.023 0.000 0.771 31 E HN 0.274 nan 8.360 nan 0.000 0.527 32 Q N -0.909 118.885 119.800 -0.011 0.000 2.158 32 Q HA 0.173 4.514 4.340 0.002 0.000 0.306 32 Q C 0.695 176.700 176.000 0.007 0.000 0.878 32 Q CA 0.276 56.080 55.803 0.001 0.000 1.136 32 Q CB 1.038 29.779 28.738 0.006 0.000 1.253 32 Q HN 0.349 nan 8.270 nan 0.000 0.441 33 G N 0.817 109.618 108.800 0.002 0.000 2.205 33 G HA2 -0.389 3.572 3.960 0.002 0.000 0.269 33 G HA3 -0.389 3.572 3.960 0.002 0.000 0.269 33 G C 0.639 175.542 174.900 0.005 0.000 0.977 33 G CA 0.620 45.723 45.100 0.006 0.000 0.652 33 G HN 0.648 nan 8.290 nan 0.000 0.539 34 A N -0.878 121.944 122.820 0.002 0.000 2.409 34 A HA 0.599 4.920 4.320 0.002 0.000 0.246 34 A C 0.575 178.156 177.584 -0.004 0.000 1.099 34 A CA 1.117 53.156 52.037 0.003 0.000 0.789 34 A CB 0.345 19.345 19.000 -0.000 0.000 1.053 34 A HN 0.724 nan 8.150 nan 0.000 0.503 35 Q N -0.035 119.764 119.800 -0.002 0.000 2.295 35 Q HA 0.520 4.861 4.340 0.002 0.000 0.259 35 Q C -1.779 174.218 176.000 -0.005 0.000 0.966 35 Q CA -0.235 55.565 55.803 -0.005 0.000 0.763 35 Q CB 1.271 30.008 28.738 -0.001 0.000 1.283 35 Q HN 0.713 nan 8.270 nan 0.000 0.445 36 L N 2.864 124.081 121.223 -0.010 0.000 2.334 36 L HA 0.661 5.002 4.340 0.002 0.000 0.275 36 L C 0.008 176.876 176.870 -0.004 0.000 1.036 36 L CA -0.865 53.969 54.840 -0.009 0.000 0.807 36 L CB 1.543 43.589 42.059 -0.021 0.000 1.231 36 L HN 0.315 nan 8.230 nan 0.000 0.438 37 V N 2.737 122.651 119.914 0.000 0.000 3.406 37 V HA 0.581 4.702 4.120 0.002 0.000 0.305 37 V C -0.091 176.007 176.094 0.007 0.000 1.136 37 V CA -0.734 61.569 62.300 0.005 0.000 1.011 37 V CB 2.212 34.039 31.823 0.007 0.000 1.221 37 V HN 0.516 nan 8.190 nan 0.000 0.454 38 L N 0.858 122.090 121.223 0.014 0.000 2.592 38 L HA 0.532 4.873 4.340 0.002 0.000 0.258 38 L C -0.667 176.220 176.870 0.028 0.000 0.926 38 L CA -0.282 54.569 54.840 0.019 0.000 0.885 38 L CB 2.388 44.459 42.059 0.019 0.000 1.380 38 L HN 0.833 nan 8.230 nan 0.000 0.415 39 T N -0.384 114.188 114.554 0.030 0.000 2.932 39 T HA 0.926 5.277 4.350 0.002 0.000 0.289 39 T C -0.264 174.466 174.700 0.051 0.000 1.039 39 T CA -0.277 61.847 62.100 0.041 0.000 1.024 39 T CB 2.294 71.183 68.868 0.036 0.000 1.090 39 T HN 0.789 nan 8.240 nan 0.000 0.496 40 G N 0.556 109.401 108.800 0.074 0.000 2.694 40 G HA2 0.584 4.545 3.960 0.002 0.000 0.290 40 G HA3 0.584 4.545 3.960 0.002 0.000 0.290 40 G C -0.849 174.151 174.900 0.166 0.000 1.386 40 G CA -0.736 44.424 45.100 0.100 0.000 0.872 40 G HN 0.617 nan 8.290 nan 0.000 0.475 41 F N -0.274 119.661 119.950 -0.024 0.000 2.350 41 F HA 0.315 4.844 4.527 0.002 0.000 0.253 41 F C 1.601 177.376 175.800 -0.041 0.000 1.088 41 F CA 1.420 59.390 58.000 -0.049 0.000 1.037 41 F CB 0.199 39.157 39.000 -0.070 0.000 1.107 41 F HN 0.452 nan 8.300 nan 0.000 0.603 42 D N -0.252 119.860 120.400 -0.480 0.000 2.735 42 D HA 0.057 4.698 4.640 0.002 0.000 0.267 42 D C 0.498 176.646 176.300 -0.252 0.000 1.081 42 D CA 0.310 53.948 54.000 -0.603 0.000 0.980 42 D CB 0.204 40.504 40.800 -0.834 0.000 1.129 42 D HN -0.019 nan 8.370 nan 0.000 0.459 43 R N 1.730 122.126 120.500 -0.173 0.000 2.893 43 R HA 0.141 4.482 4.340 0.002 0.000 0.243 43 R C 1.318 177.595 176.300 -0.038 0.000 1.481 43 R CA -0.169 55.879 56.100 -0.086 0.000 1.250 43 R CB -0.116 30.145 30.300 -0.065 0.000 1.213 43 R HN 0.194 nan 8.270 nan 0.000 0.609 44 L N 1.358 122.562 121.223 -0.031 0.000 2.013 44 L HA -0.259 4.082 4.340 0.002 0.000 0.212 44 L C 1.859 178.730 176.870 0.002 0.000 1.073 44 L CA 1.920 56.760 54.840 -0.001 0.000 0.753 44 L CB -0.539 41.521 42.059 0.002 0.000 0.890 44 L HN 0.486 nan 8.230 nan 0.000 0.432 45 R N -0.752 119.742 120.500 -0.009 0.000 2.080 45 R HA -0.185 4.157 4.340 0.002 0.000 0.236 45 R C 2.156 178.456 176.300 -0.001 0.000 1.137 45 R CA 0.948 57.044 56.100 -0.005 0.000 0.943 45 R CB -0.787 29.506 30.300 -0.011 0.000 0.846 45 R HN 0.119 nan 8.270 nan 0.000 0.431 46 L N 0.390 121.609 121.223 -0.005 0.000 1.991 46 L HA -0.258 4.083 4.340 0.002 0.000 0.221 46 L C 2.149 179.026 176.870 0.011 0.000 1.079 46 L CA 1.889 56.728 54.840 -0.001 0.000 0.778 46 L CB -0.667 41.389 42.059 -0.005 0.000 0.893 46 L HN 0.190 nan 8.230 nan 0.000 0.437 47 I N -1.651 118.931 120.570 0.020 0.000 2.099 47 I HA -0.374 3.797 4.170 0.002 0.000 0.239 47 I C 2.566 178.709 176.117 0.043 0.000 1.066 47 I CA 1.481 62.805 61.300 0.039 0.000 1.324 47 I CB -0.493 37.538 38.000 0.051 0.000 1.037 47 I HN 0.356 nan 8.210 nan 0.000 0.401 48 Q N 1.317 121.137 119.800 0.034 0.000 2.129 48 Q HA -0.350 3.991 4.340 0.002 0.000 0.218 48 Q C 2.255 178.272 176.000 0.027 0.000 1.040 48 Q CA 2.529 58.349 55.803 0.028 0.000 0.913 48 Q CB -0.381 28.368 28.738 0.017 0.000 1.030 48 Q HN 0.292 nan 8.270 nan 0.000 0.419 49 R N -0.656 119.856 120.500 0.020 0.000 2.080 49 R HA -0.130 4.211 4.340 0.002 0.000 0.236 49 R C 2.278 178.594 176.300 0.025 0.000 1.137 49 R CA 1.800 57.909 56.100 0.016 0.000 0.943 49 R CB -0.300 30.003 30.300 0.005 0.000 0.846 49 R HN 0.440 nan 8.270 nan 0.000 0.431 50 I N 0.639 121.226 120.570 0.028 0.000 2.252 50 I HA -0.243 3.928 4.170 0.002 0.000 0.245 50 I C 2.661 178.849 176.117 0.117 0.000 1.102 50 I CA 1.866 63.188 61.300 0.037 0.000 1.385 50 I CB -1.775 36.230 38.000 0.008 0.000 1.064 50 I HN 0.365 nan 8.210 nan 0.000 0.414 51 T N -0.417 114.206 114.554 0.115 0.000 2.699 51 T HA -0.260 4.091 4.350 0.002 0.000 0.268 51 T C 1.369 176.128 174.700 0.100 0.000 1.036 51 T CA 1.934 64.110 62.100 0.127 0.000 1.147 51 T CB -0.778 68.134 68.868 0.073 0.000 0.862 51 T HN 0.186 nan 8.240 nan 0.000 0.446 52 D N 1.204 121.645 120.400 0.068 0.000 2.424 52 D HA -0.074 4.567 4.640 0.002 0.000 0.221 52 D C 1.897 178.233 176.300 0.059 0.000 0.978 52 D CA 0.726 54.755 54.000 0.048 0.000 0.971 52 D CB -0.181 40.638 40.800 0.033 0.000 0.869 52 D HN 0.616 nan 8.370 nan 0.000 0.506 53 R N -0.635 119.930 120.500 0.108 0.000 2.397 53 R HA 0.149 4.490 4.340 0.002 0.000 0.241 53 R C -0.022 176.351 176.300 0.122 0.000 0.914 53 R CA -0.514 55.663 56.100 0.129 0.000 1.071 53 R CB 0.697 31.096 30.300 0.164 0.000 1.116 53 R HN 0.049 nan 8.270 nan 0.000 0.524 54 L N 1.350 122.599 121.223 0.043 0.000 2.456 54 L HA 0.211 4.552 4.340 0.002 0.000 0.257 54 L C -1.076 175.766 176.870 -0.048 0.000 1.162 54 L CA -2.170 52.621 54.840 -0.081 0.000 0.808 54 L CB 0.355 42.325 42.059 -0.148 0.000 1.136 54 L HN -0.186 nan 8.230 nan 0.000 0.466 55 P HA -0.136 nan 4.420 nan 0.000 0.216 55 P C -0.466 176.818 177.300 -0.027 0.000 1.167 55 P CA 1.673 64.750 63.100 -0.039 0.000 0.914 55 P CB 0.223 31.894 31.700 -0.048 0.000 0.793 56 A N -1.875 120.924 122.820 -0.035 0.000 2.354 56 A HA 0.483 4.805 4.320 0.002 0.000 0.321 56 A C -0.190 177.382 177.584 -0.021 0.000 1.125 56 A CA -0.687 51.337 52.037 -0.023 0.000 0.799 56 A CB 1.010 19.996 19.000 -0.022 0.000 1.293 56 A HN -0.129 nan 8.150 nan 0.000 0.452 57 K N -0.326 120.067 120.400 -0.011 0.000 2.180 57 K HA 0.600 4.922 4.320 0.002 0.000 0.251 57 K C -0.246 176.350 176.600 -0.008 0.000 1.014 57 K CA 0.475 56.759 56.287 -0.006 0.000 0.913 57 K CB 1.115 33.614 32.500 -0.001 0.000 1.008 57 K HN 1.077 nan 8.250 nan 0.000 0.490 58 A N 2.055 124.872 122.820 -0.004 0.000 2.585 58 A HA 0.350 4.671 4.320 0.002 0.000 0.299 58 A C -2.873 174.713 177.584 0.002 0.000 1.047 58 A CA -1.319 50.716 52.037 -0.004 0.000 0.723 58 A CB 0.536 19.529 19.000 -0.012 0.000 1.275 58 A HN 0.442 nan 8.150 nan 0.000 0.408 59 P HA 0.470 nan 4.420 nan 0.000 0.268 59 P C -0.808 176.500 177.300 0.014 0.000 1.205 59 P CA -0.045 63.061 63.100 0.009 0.000 0.771 59 P CB 0.511 32.216 31.700 0.008 0.000 0.858 60 L N 3.538 124.772 121.223 0.018 0.000 2.410 60 L HA 0.589 4.930 4.340 0.002 0.000 0.270 60 L C -1.607 175.281 176.870 0.030 0.000 0.983 60 L CA -0.352 54.503 54.840 0.026 0.000 0.822 60 L CB 1.223 43.299 42.059 0.028 0.000 1.285 60 L HN 0.200 nan 8.230 nan 0.000 0.409 61 L N 2.290 123.536 121.223 0.039 0.000 2.333 61 L HA 0.636 4.977 4.340 0.002 0.000 0.263 61 L C -0.488 176.426 176.870 0.073 0.000 1.014 61 L CA -0.830 54.038 54.840 0.048 0.000 0.820 61 L CB 1.899 43.985 42.059 0.044 0.000 1.352 61 L HN 0.678 nan 8.230 nan 0.000 0.421 62 E N 2.095 122.355 120.200 0.100 0.000 2.081 62 E HA 0.329 4.680 4.350 0.002 0.000 0.281 62 E C -1.673 175.076 176.600 0.249 0.000 0.986 62 E CA -0.670 55.818 56.400 0.147 0.000 0.796 62 E CB 1.416 31.198 29.700 0.137 0.000 1.085 62 E HN 0.391 nan 8.360 nan 0.000 0.398 63 L N 6.071 127.390 121.223 0.161 0.000 2.384 63 L HA 0.300 4.641 4.340 0.002 0.000 0.261 63 L C -1.127 175.725 176.870 -0.029 0.000 1.024 63 L CA -0.558 54.326 54.840 0.073 0.000 0.899 63 L CB 1.224 43.313 42.059 0.050 0.000 1.243 63 L HN 0.414 nan 8.230 nan 0.000 0.449 64 D N 3.505 123.715 120.400 -0.317 0.000 2.479 64 D HA 0.035 4.676 4.640 0.002 0.000 0.218 64 D C 1.230 177.352 176.300 -0.297 0.000 1.131 64 D CA -0.102 53.803 54.000 -0.159 0.000 0.916 64 D CB 1.070 41.880 40.800 0.017 0.000 1.022 64 D HN 0.321 nan 8.370 nan 0.000 0.515 65 V N 3.668 123.471 119.914 -0.186 0.000 2.842 65 V HA -0.253 3.868 4.120 0.002 0.000 0.267 65 V C 1.767 177.883 176.094 0.037 0.000 1.144 65 V CA 1.861 64.122 62.300 -0.065 0.000 1.156 65 V CB -0.356 31.431 31.823 -0.060 0.000 0.731 65 V HN 0.645 nan 8.190 nan 0.000 0.509 66 Q N -0.225 119.567 119.800 -0.012 0.000 2.220 66 Q HA 0.179 4.521 4.340 0.002 0.000 0.205 66 Q C 0.511 176.539 176.000 0.047 0.000 0.865 66 Q CA -0.040 55.797 55.803 0.055 0.000 0.960 66 Q CB 0.179 28.858 28.738 -0.098 0.000 1.097 66 Q HN 0.839 nan 8.270 nan 0.000 0.493 67 N N 0.177 118.904 118.700 0.045 0.000 2.425 67 N HA 0.004 4.745 4.740 0.002 0.000 0.289 67 N C 0.313 175.962 175.510 0.233 0.000 1.074 67 N CA -0.104 53.027 53.050 0.135 0.000 0.905 67 N CB 1.567 40.153 38.487 0.165 0.000 1.586 67 N HN -0.044 nan 8.380 nan 0.000 0.490 68 E N 2.620 122.923 120.200 0.171 0.000 2.478 68 E HA -0.141 4.210 4.350 0.002 0.000 0.198 68 E C 0.326 177.010 176.600 0.141 0.000 1.046 68 E CA 0.915 57.404 56.400 0.149 0.000 0.870 68 E CB 0.139 29.904 29.700 0.109 0.000 0.818 68 E HN 0.662 nan 8.360 nan 0.000 0.527 69 E N 0.809 121.096 120.200 0.145 0.000 2.106 69 E HA -0.119 4.233 4.350 0.002 0.000 0.192 69 E C 1.940 178.562 176.600 0.038 0.000 0.984 69 E CA 1.293 57.722 56.400 0.048 0.000 0.806 69 E CB -0.189 29.487 29.700 -0.040 0.000 0.750 69 E HN 0.605 nan 8.360 nan 0.000 0.458 70 H N -0.421 118.672 119.070 0.039 0.000 2.428 70 H HA -0.001 4.556 4.556 0.002 0.000 0.296 70 H C 2.117 177.467 175.328 0.036 0.000 1.062 70 H CA 0.660 56.731 56.048 0.038 0.000 1.350 70 H CB 0.046 29.838 29.762 0.050 0.000 1.403 70 H HN 0.145 nan 8.280 nan 0.000 0.533 71 L N 0.910 122.254 121.223 0.202 0.000 1.976 71 L HA -0.136 4.205 4.340 0.002 0.000 0.209 71 L C 3.024 179.942 176.870 0.079 0.000 1.071 71 L CA 1.033 55.943 54.840 0.116 0.000 0.746 71 L CB -0.563 41.563 42.059 0.111 0.000 0.890 71 L HN 0.253 nan 8.230 nan 0.000 0.432 72 A N -0.010 122.855 122.820 0.075 0.000 1.978 72 A HA -0.205 4.116 4.320 0.002 0.000 0.220 72 A C 2.427 180.031 177.584 0.034 0.000 1.170 72 A CA 2.129 54.194 52.037 0.047 0.000 0.636 72 A CB -0.575 18.451 19.000 0.042 0.000 0.810 72 A HN 0.568 nan 8.150 nan 0.000 0.448 73 S N -1.054 114.667 115.700 0.035 0.000 2.503 73 S HA 0.155 4.626 4.470 0.002 0.000 0.217 73 S C 1.779 176.393 174.600 0.024 0.000 0.999 73 S CA 0.529 58.740 58.200 0.019 0.000 0.914 73 S CB -0.413 62.786 63.200 -0.003 0.000 0.782 73 S HN 0.433 nan 8.310 nan 0.000 0.520 74 L N 1.165 122.411 121.223 0.038 0.000 2.079 74 L HA -0.096 4.245 4.340 0.002 0.000 0.210 74 L C 2.836 179.718 176.870 0.018 0.000 1.081 74 L CA 1.653 56.516 54.840 0.037 0.000 0.752 74 L CB -0.744 41.342 42.059 0.045 0.000 0.896 74 L HN 0.513 nan 8.230 nan 0.000 0.433 75 A N -0.442 122.384 122.820 0.010 0.000 1.929 75 A HA -0.068 4.253 4.320 0.002 0.000 0.216 75 A C 2.262 179.849 177.584 0.006 0.000 1.176 75 A CA 1.295 53.333 52.037 0.002 0.000 0.628 75 A CB -1.094 17.903 19.000 -0.005 0.000 0.816 75 A HN 0.504 nan 8.150 nan 0.000 0.444 76 G N 0.217 109.022 108.800 0.008 0.000 2.545 76 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 76 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 76 G C 1.705 176.610 174.900 0.007 0.000 1.218 76 G CA 1.009 46.114 45.100 0.007 0.000 0.787 76 G HN 0.566 nan 8.290 nan 0.000 0.571 77 R N -0.004 120.501 120.500 0.009 0.000 2.103 77 R HA -0.111 4.230 4.340 0.002 0.000 0.242 77 R C 2.639 178.945 176.300 0.010 0.000 1.142 77 R CA 1.573 57.679 56.100 0.010 0.000 0.960 77 R CB -0.984 29.325 30.300 0.015 0.000 0.858 77 R HN 0.367 nan 8.270 nan 0.000 0.439 78 V N 1.225 121.145 119.914 0.010 0.000 2.307 78 V HA -0.239 3.883 4.120 0.002 0.000 0.245 78 V C 2.721 178.819 176.094 0.006 0.000 1.045 78 V CA 2.365 64.669 62.300 0.008 0.000 1.024 78 V CB -1.113 30.713 31.823 0.005 0.000 0.651 78 V HN 0.534 nan 8.190 nan 0.000 0.449 79 T N -1.138 113.418 114.554 0.005 0.000 2.788 79 T HA -0.247 4.104 4.350 0.002 0.000 0.268 79 T C 1.621 176.324 174.700 0.005 0.000 1.044 79 T CA 1.730 63.833 62.100 0.005 0.000 1.139 79 T CB -0.468 68.404 68.868 0.006 0.000 0.867 79 T HN 0.592 nan 8.240 nan 0.000 0.454 80 E N 2.031 122.234 120.200 0.005 0.000 2.021 80 E HA -0.114 4.238 4.350 0.002 0.000 0.200 80 E C 2.699 179.302 176.600 0.005 0.000 1.015 80 E CA 1.229 57.632 56.400 0.005 0.000 0.824 80 E CB -0.572 29.131 29.700 0.004 0.000 0.762 80 E HN 0.632 nan 8.360 nan 0.000 0.454 81 A N 0.965 123.788 122.820 0.006 0.000 2.042 81 A HA -0.202 4.119 4.320 0.002 0.000 0.222 81 A C 2.104 179.691 177.584 0.005 0.000 1.167 81 A CA 1.934 53.975 52.037 0.006 0.000 0.649 81 A CB -0.761 18.244 19.000 0.008 0.000 0.809 81 A HN 0.462 nan 8.150 nan 0.000 0.457 82 I N -6.036 114.537 120.570 0.005 0.000 4.338 82 I HA 0.559 4.730 4.170 0.002 0.000 0.329 82 I C 0.712 176.832 176.117 0.004 0.000 1.378 82 I CA 0.182 61.485 61.300 0.004 0.000 1.170 82 I CB 0.246 38.249 38.000 0.004 0.000 1.206 82 I HN 0.400 nan 8.210 nan 0.000 0.432 83 G N 2.339 111.142 108.800 0.005 0.000 3.391 83 G HA2 0.212 4.173 3.960 0.002 0.000 0.683 83 G HA3 0.212 4.173 3.960 0.002 0.000 0.683 83 G C 0.128 175.031 174.900 0.005 0.000 1.071 83 G CA -0.588 44.515 45.100 0.005 0.000 0.904 83 G HN 0.911 nan 8.290 nan 0.000 0.452 84 A N 1.339 124.163 122.820 0.006 0.000 2.622 84 A HA 0.501 4.822 4.320 0.002 0.000 0.236 84 A C 2.297 179.885 177.584 0.007 0.000 1.003 84 A CA 2.617 54.658 52.037 0.007 0.000 0.781 84 A CB -0.057 18.947 19.000 0.006 0.000 0.902 84 A HN 2.980 nan 8.150 nan 0.000 0.496 85 G N 1.832 110.637 108.800 0.008 0.000 2.148 85 G HA2 -0.263 3.698 3.960 0.002 0.000 0.254 85 G HA3 -0.263 3.698 3.960 0.002 0.000 0.254 85 G C -0.035 174.870 174.900 0.009 0.000 0.981 85 G CA 0.539 45.645 45.100 0.009 0.000 0.670 85 G HN 1.101 nan 8.290 nan 0.000 0.528 86 N N -0.316 118.389 118.700 0.009 0.000 2.272 86 N HA 0.600 5.341 4.740 0.002 0.000 0.305 86 N C -0.663 174.852 175.510 0.008 0.000 1.103 86 N CA -0.818 52.237 53.050 0.008 0.000 0.791 86 N CB 1.348 39.839 38.487 0.007 0.000 1.356 86 N HN 0.046 nan 8.380 nan 0.000 0.486 87 K N 1.442 121.847 120.400 0.008 0.000 2.375 87 K HA 0.414 4.735 4.320 0.002 0.000 0.249 87 K C -0.851 175.751 176.600 0.004 0.000 0.942 87 K CA -0.752 55.540 56.287 0.008 0.000 0.806 87 K CB 2.304 34.813 32.500 0.015 0.000 1.227 87 K HN 0.304 nan 8.250 nan 0.000 0.430 88 L N 2.252 123.473 121.223 -0.003 0.000 2.453 88 L HA -0.045 4.296 4.340 0.002 0.000 0.272 88 L C 0.770 177.638 176.870 -0.002 0.000 1.182 88 L CA 0.284 55.120 54.840 -0.006 0.000 0.858 88 L CB 0.335 42.383 42.059 -0.018 0.000 1.120 88 L HN 0.647 nan 8.230 nan 0.000 0.474 89 D N 1.343 121.744 120.400 0.002 0.000 2.262 89 D HA 0.142 4.783 4.640 0.002 0.000 0.212 89 D C 0.611 176.915 176.300 0.007 0.000 0.964 89 D CA 0.585 54.589 54.000 0.007 0.000 0.875 89 D CB 0.607 41.414 40.800 0.011 0.000 0.996 89 D HN 0.617 nan 8.370 nan 0.000 0.497 90 G N -0.595 108.210 108.800 0.008 0.000 2.619 90 G HA2 0.558 4.519 3.960 0.002 0.000 0.296 90 G HA3 0.558 4.519 3.960 0.002 0.000 0.296 90 G C -1.526 173.379 174.900 0.007 0.000 1.334 90 G CA -0.354 44.753 45.100 0.013 0.000 0.934 90 G HN -0.067 nan 8.290 nan 0.000 0.476 91 V N 0.491 120.411 119.914 0.011 0.000 2.638 91 V HA 0.484 4.605 4.120 0.002 0.000 0.306 91 V C -0.533 175.595 176.094 0.056 0.000 1.052 91 V CA -0.659 61.650 62.300 0.016 0.000 0.885 91 V CB 2.040 33.852 31.823 -0.018 0.000 0.999 91 V HN 0.599 nan 8.190 nan 0.000 0.424 92 V N 4.625 124.580 119.914 0.070 0.000 2.293 92 V HA 0.329 4.450 4.120 0.002 0.000 0.275 92 V C 0.051 176.236 176.094 0.151 0.000 1.021 92 V CA -0.613 61.754 62.300 0.112 0.000 0.815 92 V CB 0.822 32.694 31.823 0.083 0.000 1.025 92 V HN 0.857 nan 8.190 nan 0.000 0.448 93 H N 3.789 122.937 119.070 0.130 0.000 2.690 93 H HA 0.337 4.894 4.556 0.002 0.000 0.314 93 H C 0.373 175.784 175.328 0.140 0.000 1.069 93 H CA 0.679 56.823 56.048 0.160 0.000 1.436 93 H CB 1.616 31.577 29.762 0.331 0.000 1.462 93 H HN 0.662 nan 8.280 nan 0.000 0.511 94 S N 5.653 121.370 115.700 0.029 0.000 3.078 94 S HA 0.117 4.588 4.470 0.002 0.000 0.248 94 S C 0.062 174.655 174.600 -0.013 0.000 0.857 94 S CA -0.577 57.672 58.200 0.082 0.000 1.139 94 S CB -0.646 62.606 63.200 0.086 0.000 1.186 94 S HN 0.635 nan 8.310 nan 0.000 0.567 95 I N 0.084 120.535 120.570 -0.198 0.000 3.244 95 I HA 0.957 5.128 4.170 0.002 0.000 0.314 95 I C 0.234 176.376 176.117 0.041 0.000 1.043 95 I CA 0.237 61.454 61.300 -0.138 0.000 1.099 95 I CB 1.311 39.141 38.000 -0.284 0.000 1.449 95 I HN 0.290 nan 8.210 nan 0.000 0.625 96 G N 1.722 110.565 108.800 0.072 0.000 2.351 96 G HA2 0.413 4.375 3.960 0.002 0.000 0.296 96 G HA3 0.413 4.375 3.960 0.002 0.000 0.296 96 G C -1.809 173.202 174.900 0.184 0.000 1.685 96 G CA -0.518 44.666 45.100 0.140 0.000 0.936 96 G HN 1.079 nan 8.290 nan 0.000 0.714 97 F N 1.679 121.625 119.950 -0.007 0.000 2.690 97 F HA 0.806 5.334 4.527 0.002 0.000 0.311 97 F C -1.458 174.329 175.800 -0.021 0.000 1.111 97 F CA -1.065 56.922 58.000 -0.022 0.000 1.003 97 F CB 2.147 41.114 39.000 -0.056 0.000 1.283 97 F HN 0.716 nan 8.300 nan 0.000 0.442 98 M N 7.959 126.812 119.600 -1.245 0.000 2.224 98 M HA 0.530 5.011 4.480 0.002 0.000 0.281 98 M C -2.704 172.965 176.300 -1.051 0.000 1.025 98 M CA -1.871 52.876 55.300 -0.921 0.000 0.954 98 M CB 1.957 34.311 32.600 -0.410 0.000 1.639 98 M HN 0.254 nan 8.290 nan 0.000 0.461 99 P HA -0.131 nan 4.420 nan 0.000 0.255 99 P C 0.328 177.509 177.300 -0.199 0.000 1.151 99 P CA 0.547 63.502 63.100 -0.242 0.000 0.767 99 P CB 0.343 31.981 31.700 -0.103 0.000 0.736 100 Q N 3.487 123.211 119.800 -0.126 0.000 2.407 100 Q HA -0.316 4.025 4.340 0.002 0.000 0.217 100 Q C 1.364 177.340 176.000 -0.039 0.000 1.000 100 Q CA 2.666 58.431 55.803 -0.064 0.000 0.940 100 Q CB -0.401 28.329 28.738 -0.014 0.000 0.930 100 Q HN 0.566 nan 8.270 nan 0.000 0.433 101 T N -3.457 111.066 114.554 -0.051 0.000 3.148 101 T HA 0.150 4.501 4.350 0.002 0.000 0.253 101 T C 1.180 175.867 174.700 -0.022 0.000 1.134 101 T CA 0.816 62.895 62.100 -0.034 0.000 1.051 101 T CB 0.062 68.898 68.868 -0.053 0.000 0.959 101 T HN 0.297 nan 8.240 nan 0.000 0.525 102 G N 0.474 109.260 108.800 -0.024 0.000 3.575 102 G HA2 0.571 4.533 3.960 0.002 0.000 0.273 102 G HA3 0.571 4.533 3.960 0.002 0.000 0.273 102 G C -0.005 175.037 174.900 0.237 0.000 1.053 102 G CA -0.448 44.712 45.100 0.100 0.000 0.803 102 G HN 0.466 nan 8.290 nan 0.000 0.528 103 M N -2.184 117.487 119.600 0.119 0.000 3.385 103 M HA 0.445 4.926 4.480 0.002 0.000 0.286 103 M C 1.366 177.709 176.300 0.072 0.000 1.381 103 M CA -0.164 55.186 55.300 0.084 0.000 0.813 103 M CB 0.915 33.515 32.600 -0.000 0.000 1.731 103 M HN 0.251 nan 8.290 nan 0.000 0.460 104 G N 1.126 109.962 108.800 0.060 0.000 2.678 104 G HA2 -0.347 3.615 3.960 0.002 0.000 0.362 104 G HA3 -0.347 3.615 3.960 0.002 0.000 0.362 104 G C 0.570 175.505 174.900 0.058 0.000 1.169 104 G CA 1.667 46.800 45.100 0.055 0.000 0.933 104 G HN 0.600 nan 8.290 nan 0.000 0.587 105 I N 2.144 122.743 120.570 0.048 0.000 3.035 105 I HA 0.190 4.361 4.170 0.002 0.000 0.271 105 I C 1.284 177.434 176.117 0.056 0.000 1.190 105 I CA -0.056 61.272 61.300 0.046 0.000 1.472 105 I CB -0.310 37.710 38.000 0.035 0.000 1.116 105 I HN 0.511 nan 8.210 nan 0.000 0.443 106 N N 2.742 121.479 118.700 0.061 0.000 2.294 106 N HA -0.054 4.687 4.740 0.002 0.000 0.263 106 N C -2.349 173.223 175.510 0.103 0.000 1.281 106 N CA -0.664 52.429 53.050 0.071 0.000 0.846 106 N CB 0.495 39.020 38.487 0.063 0.000 1.061 106 N HN 0.000 nan 8.380 nan 0.000 0.478 107 P HA -0.012 nan 4.420 nan 0.000 0.269 107 P C 0.655 178.075 177.300 0.199 0.000 1.209 107 P CA -0.256 62.916 63.100 0.120 0.000 0.776 107 P CB 0.313 32.078 31.700 0.108 0.000 0.876 108 F N 2.355 122.307 119.950 0.003 0.000 2.065 108 F HA -0.209 4.319 4.527 0.002 0.000 0.298 108 F C 1.703 177.721 175.800 0.364 0.000 1.112 108 F CA 1.714 59.768 58.000 0.090 0.000 1.212 108 F CB -0.618 38.241 39.000 -0.234 0.000 0.975 108 F HN 0.156 nan 8.300 nan 0.000 0.476 109 F N 0.588 120.664 119.950 0.210 0.000 2.494 109 F HA -0.097 4.431 4.527 0.002 0.000 0.298 109 F C 1.751 177.581 175.800 0.049 0.000 1.106 109 F CA 0.855 58.919 58.000 0.107 0.000 1.452 109 F CB -1.081 38.001 39.000 0.135 0.000 1.085 109 F HN 0.039 nan 8.300 nan 0.000 0.569 110 D N -0.404 120.130 120.400 0.223 0.000 2.340 110 D HA 0.194 4.835 4.640 0.002 0.000 0.217 110 D C 0.824 177.135 176.300 0.017 0.000 1.081 110 D CA 0.166 54.233 54.000 0.111 0.000 0.842 110 D CB -0.039 40.819 40.800 0.098 0.000 0.934 110 D HN 0.039 nan 8.370 nan 0.000 0.511 111 A N 2.135 124.932 122.820 -0.039 0.000 2.320 111 A HA 0.514 4.836 4.320 0.002 0.000 0.287 111 A C -2.292 175.095 177.584 -0.328 0.000 1.181 111 A CA -0.965 50.931 52.037 -0.234 0.000 0.831 111 A CB 0.369 19.100 19.000 -0.449 0.000 1.102 111 A HN -0.094 nan 8.150 nan 0.000 0.513 112 P HA 0.214 nan 4.420 nan 0.000 0.292 112 P C 0.220 177.371 177.300 -0.248 0.000 1.283 112 P CA -0.474 62.511 63.100 -0.191 0.000 0.835 112 P CB 0.651 32.290 31.700 -0.102 0.000 1.017 113 Y N 2.790 122.932 120.300 -0.263 0.000 2.271 113 Y HA -0.320 4.231 4.550 0.002 0.000 0.284 113 Y C 2.283 178.067 175.900 -0.193 0.000 1.189 113 Y CA 2.347 60.293 58.100 -0.257 0.000 1.229 113 Y CB -0.547 37.811 38.460 -0.170 0.000 0.973 113 Y HN 0.485 nan 8.280 nan 0.000 0.537 114 A N -0.421 122.379 122.820 -0.034 0.000 1.972 114 A HA -0.173 4.148 4.320 0.002 0.000 0.219 114 A C 1.862 179.358 177.584 -0.147 0.000 1.169 114 A CA 1.966 53.983 52.037 -0.033 0.000 0.635 114 A CB -0.506 18.486 19.000 -0.013 0.000 0.810 114 A HN 0.504 nan 8.150 nan 0.000 0.446 115 D N -0.587 119.683 120.400 -0.218 0.000 2.216 115 D HA -0.010 4.631 4.640 0.002 0.000 0.208 115 D C 2.142 178.253 176.300 -0.315 0.000 0.960 115 D CA 1.129 55.003 54.000 -0.209 0.000 0.861 115 D CB -0.301 40.384 40.800 -0.192 0.000 0.985 115 D HN 0.203 nan 8.370 nan 0.000 0.493 116 V N 0.953 120.539 119.914 -0.547 0.000 2.287 116 V HA -0.253 3.868 4.120 0.002 0.000 0.248 116 V C 2.582 178.347 176.094 -0.549 0.000 1.053 116 V CA 1.993 63.900 62.300 -0.655 0.000 1.027 116 V CB -0.847 30.360 31.823 -1.027 0.000 0.646 116 V HN 0.185 nan 8.190 nan 0.000 0.447 117 S N -0.683 114.555 115.700 -0.769 0.000 2.387 117 S HA -0.317 4.155 4.470 0.002 0.000 0.230 117 S C 2.114 176.643 174.600 -0.118 0.000 1.035 117 S CA 2.330 60.272 58.200 -0.431 0.000 1.014 117 S CB -0.301 62.830 63.200 -0.115 0.000 0.836 117 S HN 0.635 nan 8.310 nan 0.000 0.466 118 K N -0.049 120.282 120.400 -0.116 0.000 1.985 118 K HA -0.057 4.264 4.320 0.002 0.000 0.210 118 K C 2.165 178.825 176.600 0.100 0.000 1.047 118 K CA 1.556 57.840 56.287 -0.005 0.000 0.932 118 K CB -0.860 31.652 32.500 0.021 0.000 0.716 118 K HN 0.429 nan 8.250 nan 0.000 0.439 119 G N 0.677 109.516 108.800 0.064 0.000 2.484 119 G HA2 -0.112 3.849 3.960 0.002 0.000 0.218 119 G HA3 -0.112 3.849 3.960 0.002 0.000 0.218 119 G C 1.436 176.393 174.900 0.096 0.000 1.130 119 G CA 0.336 45.501 45.100 0.108 0.000 0.784 119 G HN 0.227 nan 8.290 nan 0.000 0.543 120 I N -0.478 120.128 120.570 0.059 0.000 2.094 120 I HA -0.193 3.978 4.170 0.002 0.000 0.234 120 I C 2.467 178.672 176.117 0.147 0.000 1.063 120 I CA 1.193 62.547 61.300 0.091 0.000 1.328 120 I CB -0.532 37.503 38.000 0.058 0.000 1.058 120 I HN 0.175 nan 8.210 nan 0.000 0.400 121 H N 1.358 120.451 119.070 0.038 0.000 2.322 121 H HA -0.276 4.281 4.556 0.002 0.000 0.282 121 H C 2.180 177.566 175.328 0.096 0.000 1.130 121 H CA 2.671 58.726 56.048 0.012 0.000 1.160 121 H CB -0.211 29.512 29.762 -0.064 0.000 1.352 121 H HN 0.325 nan 8.280 nan 0.000 0.469 122 I N -0.797 119.928 120.570 0.258 0.000 2.400 122 I HA -0.142 4.029 4.170 0.002 0.000 0.248 122 I C 2.521 178.765 176.117 0.212 0.000 1.109 122 I CA 0.928 62.349 61.300 0.202 0.000 1.425 122 I CB -0.284 37.809 38.000 0.155 0.000 1.094 122 I HN 0.092 nan 8.210 nan 0.000 0.425 123 S N 0.492 116.308 115.700 0.193 0.000 2.425 123 S HA 0.137 4.608 4.470 0.002 0.000 0.225 123 S C 1.785 176.487 174.600 0.170 0.000 1.024 123 S CA 1.055 59.366 58.200 0.186 0.000 0.951 123 S CB 0.263 63.535 63.200 0.121 0.000 0.796 123 S HN 0.513 nan 8.310 nan 0.000 0.498 124 A N -0.123 122.786 122.820 0.149 0.000 2.068 124 A HA 0.341 4.662 4.320 0.002 0.000 0.206 124 A C 1.673 179.330 177.584 0.123 0.000 1.822 124 A CA 0.050 52.147 52.037 0.099 0.000 0.899 124 A CB -1.122 17.940 19.000 0.104 0.000 1.251 124 A HN 0.345 nan 8.150 nan 0.000 0.599 125 Y N 2.469 122.772 120.300 0.005 0.000 2.128 125 Y HA -0.254 4.297 4.550 0.002 0.000 0.284 125 Y C 2.784 178.673 175.900 -0.019 0.000 1.154 125 Y CA 2.434 60.508 58.100 -0.044 0.000 1.149 125 Y CB -0.298 38.062 38.460 -0.167 0.000 0.976 125 Y HN 0.392 nan 8.280 nan 0.000 0.505 126 S N -1.038 114.846 115.700 0.307 0.000 2.493 126 S HA -0.283 4.188 4.470 0.002 0.000 0.243 126 S C 1.855 176.582 174.600 0.212 0.000 0.991 126 S CA 1.132 59.501 58.200 0.281 0.000 0.957 126 S CB -1.227 62.163 63.200 0.317 0.000 0.756 126 S HN 0.642 nan 8.310 nan 0.000 0.521 127 Y N 2.061 122.285 120.300 -0.126 0.000 2.263 127 Y HA 0.174 4.725 4.550 0.002 0.000 0.292 127 Y C 2.533 178.320 175.900 -0.189 0.000 1.130 127 Y CA 0.580 58.461 58.100 -0.366 0.000 1.179 127 Y CB -0.833 37.335 38.460 -0.487 0.000 0.998 127 Y HN 0.370 nan 8.280 nan 0.000 0.532 128 A N -0.517 122.191 122.820 -0.186 0.000 1.854 128 A HA -0.135 4.186 4.320 0.002 0.000 0.214 128 A C 2.444 179.869 177.584 -0.266 0.000 1.192 128 A CA 1.882 53.750 52.037 -0.282 0.000 0.611 128 A CB -1.301 17.467 19.000 -0.386 0.000 0.832 128 A HN 0.518 nan 8.150 nan 0.000 0.442 129 S N -0.173 115.379 115.700 -0.247 0.000 2.370 129 S HA -0.214 4.257 4.470 0.002 0.000 0.226 129 S C 2.044 176.611 174.600 -0.055 0.000 1.033 129 S CA 1.789 59.939 58.200 -0.083 0.000 1.011 129 S CB -0.629 62.633 63.200 0.104 0.000 0.852 129 S HN 0.456 nan 8.310 nan 0.000 0.457 130 M N 1.368 120.939 119.600 -0.048 0.000 2.159 130 M HA -0.041 4.440 4.480 0.002 0.000 0.263 130 M C 2.649 178.868 176.300 -0.135 0.000 1.063 130 M CA 1.595 56.864 55.300 -0.050 0.000 1.110 130 M CB -0.728 31.883 32.600 0.017 0.000 1.374 130 M HN 0.607 nan 8.290 nan 0.000 0.411 131 A N -0.058 122.626 122.820 -0.227 0.000 1.929 131 A HA -0.171 4.151 4.320 0.002 0.000 0.216 131 A C 2.063 179.527 177.584 -0.200 0.000 1.176 131 A CA 1.617 53.500 52.037 -0.257 0.000 0.628 131 A CB -0.531 18.276 19.000 -0.321 0.000 0.816 131 A HN 0.457 nan 8.150 nan 0.000 0.444 132 K N -0.095 120.213 120.400 -0.153 0.000 2.044 132 K HA -0.157 4.164 4.320 0.002 0.000 0.210 132 K C 1.957 178.499 176.600 -0.096 0.000 1.049 132 K CA 1.621 57.844 56.287 -0.107 0.000 0.927 132 K CB -0.296 32.162 32.500 -0.071 0.000 0.713 132 K HN 0.366 nan 8.250 nan 0.000 0.443 133 A N 0.340 123.112 122.820 -0.079 0.000 1.984 133 A HA 0.099 4.420 4.320 0.002 0.000 0.214 133 A C 1.924 179.461 177.584 -0.077 0.000 1.173 133 A CA 0.458 52.464 52.037 -0.052 0.000 0.673 133 A CB -0.103 18.887 19.000 -0.017 0.000 0.830 133 A HN 0.310 nan 8.150 nan 0.000 0.453 134 L N -0.634 120.524 121.223 -0.110 0.000 2.446 134 L HA 0.135 4.476 4.340 0.002 0.000 0.219 134 L C 2.164 178.927 176.870 -0.179 0.000 1.116 134 L CA 0.222 54.993 54.840 -0.114 0.000 0.844 134 L CB -0.055 41.944 42.059 -0.100 0.000 0.970 134 L HN 0.373 nan 8.230 nan 0.000 0.457 135 L N 0.224 121.271 121.223 -0.292 0.000 2.095 135 L HA -0.067 4.274 4.340 0.002 0.000 0.204 135 L C -0.402 176.121 176.870 -0.578 0.000 1.080 135 L CA 0.944 55.462 54.840 -0.537 0.000 0.759 135 L CB -1.060 40.497 42.059 -0.837 0.000 0.914 135 L HN 0.157 nan 8.230 nan 0.000 0.439 136 P HA -0.164 nan 4.420 nan 0.000 0.224 136 P C 0.983 178.286 177.300 0.005 0.000 1.142 136 P CA 1.398 64.471 63.100 -0.045 0.000 0.778 136 P CB -0.106 31.599 31.700 0.008 0.000 0.764 137 I N -7.530 113.009 120.570 -0.051 0.000 3.947 137 I HA 0.302 4.473 4.170 0.002 0.000 0.327 137 I C 0.220 176.328 176.117 -0.015 0.000 1.519 137 I CA -0.291 61.002 61.300 -0.011 0.000 1.122 137 I CB -0.201 37.792 38.000 -0.012 0.000 1.146 137 I HN -0.271 nan 8.210 nan 0.000 0.442 138 M N 1.303 120.883 119.600 -0.034 0.000 2.409 138 M HA 0.408 4.889 4.480 0.002 0.000 0.329 138 M C -0.410 175.911 176.300 0.036 0.000 1.180 138 M CA -0.403 54.887 55.300 -0.018 0.000 1.053 138 M CB 0.871 33.434 32.600 -0.060 0.000 1.586 138 M HN 0.058 nan 8.290 nan 0.000 0.461 139 N N 1.968 120.686 118.700 0.030 0.000 2.529 139 N HA 0.364 5.105 4.740 0.002 0.000 0.278 139 N C -2.459 173.079 175.510 0.047 0.000 1.146 139 N CA -1.266 51.807 53.050 0.039 0.000 0.980 139 N CB 0.136 38.636 38.487 0.021 0.000 1.124 139 N HN 0.273 nan 8.380 nan 0.000 0.458 140 P HA -0.105 nan 4.420 nan 0.000 0.268 140 P C 0.853 178.165 177.300 0.020 0.000 1.171 140 P CA 1.141 64.264 63.100 0.038 0.000 0.761 140 P CB 0.295 32.008 31.700 0.020 0.000 0.786 141 G N 0.817 109.625 108.800 0.013 0.000 2.184 141 G HA2 -0.192 3.769 3.960 0.002 0.000 0.264 141 G HA3 -0.192 3.769 3.960 0.002 0.000 0.264 141 G C 0.724 175.626 174.900 0.003 0.000 0.975 141 G CA 0.072 45.171 45.100 -0.003 0.000 0.642 141 G HN 0.908 nan 8.290 nan 0.000 0.536 142 G N -0.710 108.099 108.800 0.014 0.000 2.590 142 G HA2 0.516 4.477 3.960 0.002 0.000 0.276 142 G HA3 0.516 4.477 3.960 0.002 0.000 0.276 142 G C 0.223 175.131 174.900 0.013 0.000 1.337 142 G CA 0.997 46.104 45.100 0.011 0.000 1.030 142 G HN 1.547 nan 8.290 nan 0.000 0.534 143 S N -1.221 114.487 115.700 0.014 0.000 2.616 143 S HA 0.436 4.907 4.470 0.002 0.000 0.276 143 S C -0.756 173.860 174.600 0.027 0.000 1.159 143 S CA -0.746 57.469 58.200 0.025 0.000 1.000 143 S CB 0.328 63.549 63.200 0.035 0.000 1.117 143 S HN 0.492 nan 8.310 nan 0.000 0.464 144 I N 3.831 124.420 120.570 0.032 0.000 2.437 144 I HA 0.664 4.836 4.170 0.002 0.000 0.298 144 I C -0.723 175.473 176.117 0.131 0.000 0.984 144 I CA -1.063 60.266 61.300 0.048 0.000 1.214 144 I CB 2.024 40.011 38.000 -0.021 0.000 1.365 144 I HN 0.341 nan 8.210 nan 0.000 0.469 145 V N 4.246 124.269 119.914 0.181 0.000 2.532 145 V HA 0.465 4.586 4.120 0.002 0.000 0.294 145 V C 0.369 176.626 176.094 0.271 0.000 1.036 145 V CA -0.531 61.882 62.300 0.187 0.000 0.876 145 V CB 1.450 33.342 31.823 0.115 0.000 1.012 145 V HN 0.957 nan 8.190 nan 0.000 0.432 146 G N 4.415 113.349 108.800 0.224 0.000 2.535 146 G HA2 0.700 4.661 3.960 0.002 0.000 0.303 146 G HA3 0.700 4.661 3.960 0.002 0.000 0.303 146 G C -0.585 174.331 174.900 0.027 0.000 1.237 146 G CA -0.705 44.457 45.100 0.104 0.000 0.986 146 G HN 0.403 nan 8.290 nan 0.000 0.494 147 M N 0.681 120.315 119.600 0.058 0.000 2.383 147 M HA 0.426 4.907 4.480 0.002 0.000 0.325 147 M C -1.328 174.990 176.300 0.030 0.000 1.092 147 M CA -0.847 54.484 55.300 0.052 0.000 0.961 147 M CB 1.590 34.251 32.600 0.102 0.000 1.672 147 M HN 0.601 nan 8.290 nan 0.000 0.438 148 D N 1.482 121.890 120.400 0.014 0.000 2.547 148 D HA 0.631 5.272 4.640 0.002 0.000 0.231 148 D C -2.033 174.333 176.300 0.110 0.000 1.099 148 D CA -0.227 53.787 54.000 0.024 0.000 0.901 148 D CB 1.985 42.729 40.800 -0.094 0.000 1.478 148 D HN 0.361 nan 8.370 nan 0.000 0.471 149 F N 1.990 121.926 119.950 -0.023 0.000 2.612 149 F HA 0.243 4.771 4.527 0.002 0.000 0.332 149 F C -0.549 175.248 175.800 -0.005 0.000 1.167 149 F CA -1.020 56.941 58.000 -0.064 0.000 0.970 149 F CB 1.192 40.091 39.000 -0.169 0.000 1.234 149 F HN 0.184 nan 8.300 nan 0.000 0.453 150 D N 8.142 128.282 120.400 -0.433 0.000 2.899 150 D HA -0.058 4.584 4.640 0.002 0.000 0.254 150 D C -1.782 174.425 176.300 -0.154 0.000 1.320 150 D CA -0.370 53.493 54.000 -0.228 0.000 0.929 150 D CB 0.933 41.610 40.800 -0.205 0.000 1.148 150 D HN 0.308 nan 8.370 nan 0.000 0.571 151 P HA 0.020 nan 4.420 nan 0.000 0.266 151 P C 0.961 178.280 177.300 0.032 0.000 1.381 151 P CA -0.050 63.102 63.100 0.086 0.000 0.940 151 P CB 0.379 32.155 31.700 0.126 0.000 1.435 152 S N -0.155 115.540 115.700 -0.008 0.000 2.423 152 S HA -0.038 4.433 4.470 0.002 0.000 0.231 152 S C 1.007 175.589 174.600 -0.029 0.000 1.014 152 S CA 0.389 58.581 58.200 -0.014 0.000 0.965 152 S CB -0.326 62.859 63.200 -0.025 0.000 0.785 152 S HN 0.101 nan 8.310 nan 0.000 0.495 153 R N 0.038 120.513 120.500 -0.042 0.000 2.564 153 R HA 0.625 4.966 4.340 0.002 0.000 0.284 153 R C -0.912 175.360 176.300 -0.045 0.000 1.031 153 R CA -0.202 55.864 56.100 -0.055 0.000 0.904 153 R CB 1.785 32.038 30.300 -0.079 0.000 1.199 153 R HN 0.276 nan 8.270 nan 0.000 0.443 154 A N 4.908 127.692 122.820 -0.060 0.000 2.425 154 A HA 0.498 4.820 4.320 0.002 0.000 0.242 154 A C 0.054 177.610 177.584 -0.046 0.000 1.077 154 A CA -0.082 51.913 52.037 -0.069 0.000 0.781 154 A CB 0.359 19.277 19.000 -0.135 0.000 1.020 154 A HN 0.803 nan 8.150 nan 0.000 0.494 155 M N 1.244 120.838 119.600 -0.011 0.000 2.683 155 M HA 0.687 5.169 4.480 0.002 0.000 0.274 155 M C -3.046 173.269 176.300 0.025 0.000 1.272 155 M CA -1.849 53.465 55.300 0.023 0.000 0.833 155 M CB 1.884 34.546 32.600 0.103 0.000 1.708 155 M HN 0.397 nan 8.290 nan 0.000 0.463 156 P HA 0.436 nan 4.420 nan 0.000 0.278 156 P C 0.211 177.559 177.300 0.079 0.000 1.238 156 P CA 0.828 63.943 63.100 0.025 0.000 0.794 156 P CB 1.492 33.206 31.700 0.023 0.000 0.955 157 A N 1.880 124.739 122.820 0.065 0.000 1.710 157 A HA -0.363 3.958 4.320 0.002 0.000 0.225 157 A C 1.685 179.358 177.584 0.148 0.000 0.527 157 A CA 1.523 53.618 52.037 0.096 0.000 1.123 157 A CB -3.096 15.961 19.000 0.095 0.000 1.445 157 A HN 0.594 nan 8.150 nan 0.000 0.714 158 Y N 1.451 121.768 120.300 0.029 0.000 2.315 158 Y HA -0.230 4.321 4.550 0.002 0.000 0.288 158 Y C 1.651 177.581 175.900 0.050 0.000 1.154 158 Y CA 1.994 60.120 58.100 0.042 0.000 1.229 158 Y CB -0.091 38.430 38.460 0.102 0.000 0.980 158 Y HN 0.758 nan 8.280 nan 0.000 0.540 159 N N -1.153 117.578 118.700 0.051 0.000 1.154 159 N HA -0.386 4.355 4.740 0.002 0.000 0.135 159 N C 0.533 175.998 175.510 -0.075 0.000 0.562 159 N CA 2.250 55.292 53.050 -0.014 0.000 0.947 159 N CB -1.675 36.931 38.487 0.198 0.000 1.354 159 N HN 0.518 nan 8.380 nan 0.000 0.505 160 W N 0.187 121.548 121.300 0.102 0.000 2.595 160 W HA 0.208 4.869 4.660 0.002 0.000 0.257 160 W C 2.519 178.959 176.519 -0.133 0.000 1.267 160 W CA 0.449 57.816 57.345 0.036 0.000 1.300 160 W CB -0.307 29.120 29.460 -0.055 0.000 1.120 160 W HN 0.373 nan 8.180 nan 0.000 0.618 161 M N 0.247 119.730 119.600 -0.194 0.000 2.229 161 M HA -0.130 4.352 4.480 0.002 0.000 0.264 161 M C 1.891 177.954 176.300 -0.394 0.000 1.063 161 M CA 1.873 56.896 55.300 -0.461 0.000 1.114 161 M CB -0.920 31.070 32.600 -1.018 0.000 1.387 161 M HN -0.177 nan 8.290 nan 0.000 0.420 162 T N -0.615 113.741 114.554 -0.330 0.000 2.652 162 T HA -0.138 4.214 4.350 0.002 0.000 0.267 162 T C 1.868 176.620 174.700 0.087 0.000 1.039 162 T CA 1.805 63.981 62.100 0.127 0.000 1.153 162 T CB -0.797 68.188 68.868 0.195 0.000 0.863 162 T HN 0.232 nan 8.240 nan 0.000 0.428 163 V N 1.778 121.718 119.914 0.044 0.000 2.324 163 V HA -0.217 3.904 4.120 0.002 0.000 0.250 163 V C 2.903 179.078 176.094 0.135 0.000 1.060 163 V CA 1.871 64.235 62.300 0.107 0.000 1.042 163 V CB -1.178 30.756 31.823 0.186 0.000 0.650 163 V HN 0.590 nan 8.190 nan 0.000 0.450 164 A N -0.903 121.988 122.820 0.119 0.000 1.968 164 A HA -0.111 4.210 4.320 0.002 0.000 0.217 164 A C 2.203 179.842 177.584 0.091 0.000 1.169 164 A CA 1.087 53.185 52.037 0.102 0.000 0.638 164 A CB -0.301 18.745 19.000 0.078 0.000 0.812 164 A HN 0.396 nan 8.150 nan 0.000 0.446 165 K N 0.395 120.860 120.400 0.109 0.000 2.211 165 K HA -0.009 4.312 4.320 0.002 0.000 0.203 165 K C 2.126 178.779 176.600 0.088 0.000 1.050 165 K CA 1.226 57.589 56.287 0.126 0.000 0.945 165 K CB -0.518 32.123 32.500 0.235 0.000 0.732 165 K HN 0.422 nan 8.250 nan 0.000 0.451 166 S N 1.036 116.793 115.700 0.095 0.000 2.355 166 S HA -0.089 4.382 4.470 0.002 0.000 0.222 166 S C 2.085 176.727 174.600 0.070 0.000 1.031 166 S CA 1.119 59.364 58.200 0.075 0.000 0.993 166 S CB -0.169 63.076 63.200 0.076 0.000 0.859 166 S HN 0.435 nan 8.310 nan 0.000 0.453 167 A N 1.740 124.610 122.820 0.083 0.000 1.917 167 A HA -0.123 4.198 4.320 0.002 0.000 0.219 167 A C 2.103 179.718 177.584 0.052 0.000 1.182 167 A CA 1.392 53.477 52.037 0.081 0.000 0.633 167 A CB -0.901 18.158 19.000 0.097 0.000 0.819 167 A HN 0.479 nan 8.150 nan 0.000 0.448 168 L N -0.537 120.703 121.223 0.028 0.000 1.989 168 L HA -0.246 4.095 4.340 0.002 0.000 0.211 168 L C 2.581 179.413 176.870 -0.064 0.000 1.071 168 L CA 2.415 57.229 54.840 -0.043 0.000 0.749 168 L CB -0.615 41.400 42.059 -0.073 0.000 0.890 168 L HN 0.546 nan 8.230 nan 0.000 0.431 169 E N -0.969 119.211 120.200 -0.032 0.000 2.130 169 E HA -0.249 4.102 4.350 0.002 0.000 0.196 169 E C 2.220 178.830 176.600 0.017 0.000 0.998 169 E CA 1.499 57.880 56.400 -0.031 0.000 0.806 169 E CB -0.044 29.652 29.700 -0.007 0.000 0.738 169 E HN 0.371 nan 8.360 nan 0.000 0.459 170 S N -0.306 115.433 115.700 0.065 0.000 2.406 170 S HA -0.073 4.398 4.470 0.002 0.000 0.228 170 S C 1.961 176.699 174.600 0.231 0.000 1.020 170 S CA 0.416 58.703 58.200 0.146 0.000 0.965 170 S CB 0.164 63.455 63.200 0.152 0.000 0.798 170 S HN 0.047 nan 8.310 nan 0.000 0.488 171 V N 2.407 122.404 119.914 0.139 0.000 2.488 171 V HA -0.079 4.042 4.120 0.002 0.000 0.246 171 V C 2.301 178.506 176.094 0.185 0.000 1.046 171 V CA 1.815 64.208 62.300 0.156 0.000 1.053 171 V CB -0.854 31.013 31.823 0.074 0.000 0.679 171 V HN 0.608 nan 8.190 nan 0.000 0.458 172 N N 0.819 119.565 118.700 0.077 0.000 2.069 172 N HA -0.239 4.502 4.740 0.002 0.000 0.191 172 N C 1.916 177.490 175.510 0.106 0.000 1.031 172 N CA 1.883 54.983 53.050 0.084 0.000 0.852 172 N CB -0.270 38.144 38.487 -0.122 0.000 1.018 172 N HN 0.343 nan 8.380 nan 0.000 0.423 173 R N -1.239 119.299 120.500 0.063 0.000 2.096 173 R HA -0.144 4.197 4.340 0.002 0.000 0.240 173 R C 2.069 178.313 176.300 -0.094 0.000 1.139 173 R CA 2.062 58.141 56.100 -0.034 0.000 0.952 173 R CB -0.539 29.709 30.300 -0.086 0.000 0.854 173 R HN 0.302 nan 8.270 nan 0.000 0.436 174 F N -0.252 119.712 119.950 0.022 0.000 2.113 174 F HA -0.185 4.343 4.527 0.002 0.000 0.297 174 F C 2.440 178.250 175.800 0.017 0.000 1.103 174 F CA 1.021 59.031 58.000 0.017 0.000 1.248 174 F CB -0.680 38.325 39.000 0.007 0.000 0.999 174 F HN -0.207 nan 8.300 nan 0.000 0.475 175 V N 0.354 120.390 119.914 0.203 0.000 2.313 175 V HA -0.423 3.698 4.120 0.002 0.000 0.253 175 V C 2.490 178.627 176.094 0.072 0.000 1.070 175 V CA 2.050 64.414 62.300 0.106 0.000 1.057 175 V CB -1.366 30.523 31.823 0.111 0.000 0.653 175 V HN 0.409 nan 8.190 nan 0.000 0.450 176 A N -1.104 121.753 122.820 0.062 0.000 2.172 176 A HA -0.161 4.160 4.320 0.002 0.000 0.216 176 A C 2.314 179.908 177.584 0.017 0.000 1.154 176 A CA 1.462 53.518 52.037 0.032 0.000 0.701 176 A CB -0.438 18.571 19.000 0.014 0.000 0.789 176 A HN 0.551 nan 8.150 nan 0.000 0.465 177 R N -0.380 120.127 120.500 0.013 0.000 2.062 177 R HA -0.046 4.295 4.340 0.002 0.000 0.226 177 R C 1.975 178.311 176.300 0.060 0.000 1.125 177 R CA 1.292 57.401 56.100 0.015 0.000 0.966 177 R CB -0.117 30.183 30.300 -0.000 0.000 0.861 177 R HN 0.509 nan 8.270 nan 0.000 0.433 178 E N 0.784 121.037 120.200 0.088 0.000 2.047 178 E HA -0.134 4.217 4.350 0.002 0.000 0.191 178 E C 2.060 178.767 176.600 0.178 0.000 0.987 178 E CA 1.214 57.692 56.400 0.130 0.000 0.799 178 E CB -0.471 29.296 29.700 0.113 0.000 0.752 178 E HN 0.298 nan 8.360 nan 0.000 0.449 179 A N 1.733 124.612 122.820 0.099 0.000 2.009 179 A HA -0.206 4.115 4.320 0.002 0.000 0.222 179 A C 2.490 180.158 177.584 0.141 0.000 1.175 179 A CA 2.253 54.346 52.037 0.094 0.000 0.651 179 A CB -1.340 17.679 19.000 0.033 0.000 0.815 179 A HN 0.367 nan 8.150 nan 0.000 0.459 180 G N -0.584 108.276 108.800 0.099 0.000 2.402 180 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 180 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 180 G C 1.636 176.574 174.900 0.062 0.000 1.162 180 G CA 0.995 46.133 45.100 0.063 0.000 0.777 180 G HN 0.612 nan 8.290 nan 0.000 0.539 181 K N -0.288 120.155 120.400 0.071 0.000 2.032 181 K HA -0.113 4.208 4.320 0.002 0.000 0.209 181 K C 1.845 178.382 176.600 -0.106 0.000 1.048 181 K CA 1.222 57.479 56.287 -0.049 0.000 0.927 181 K CB -0.328 32.096 32.500 -0.127 0.000 0.712 181 K HN 0.451 nan 8.250 nan 0.000 0.441 182 Y N 0.487 120.781 120.300 -0.009 0.000 2.519 182 Y HA 0.094 4.645 4.550 0.002 0.000 0.311 182 Y C 1.392 177.285 175.900 -0.011 0.000 1.207 182 Y CA 0.439 58.533 58.100 -0.010 0.000 1.289 182 Y CB -0.346 38.107 38.460 -0.012 0.000 1.059 182 Y HN 0.310 nan 8.280 nan 0.000 0.507 183 G N -0.026 108.833 108.800 0.098 0.000 2.168 183 G HA2 -0.274 3.687 3.960 0.002 0.000 0.257 183 G HA3 -0.274 3.687 3.960 0.002 0.000 0.257 183 G C -0.190 174.747 174.900 0.061 0.000 0.997 183 G CA 0.323 45.458 45.100 0.059 0.000 0.708 183 G HN 0.193 nan 8.290 nan 0.000 0.520 184 V N -0.019 119.947 119.914 0.086 0.000 2.427 184 V HA 0.598 4.719 4.120 0.002 0.000 0.286 184 V C 0.892 177.008 176.094 0.037 0.000 1.034 184 V CA -0.988 61.344 62.300 0.053 0.000 0.893 184 V CB 1.563 33.406 31.823 0.034 0.000 0.982 184 V HN 0.368 nan 8.190 nan 0.000 0.452 185 R N 2.064 122.580 120.500 0.026 0.000 2.490 185 R HA 0.566 4.907 4.340 0.002 0.000 0.278 185 R C 0.026 176.349 176.300 0.037 0.000 1.069 185 R CA 0.120 56.237 56.100 0.028 0.000 1.080 185 R CB 1.209 31.524 30.300 0.026 0.000 1.030 185 R HN 0.807 nan 8.270 nan 0.000 0.491 186 S N 2.061 117.792 115.700 0.052 0.000 2.672 186 S HA 0.547 5.018 4.470 0.002 0.000 0.291 186 S C -1.388 173.269 174.600 0.095 0.000 1.145 186 S CA -0.805 57.453 58.200 0.095 0.000 1.013 186 S CB 0.532 63.797 63.200 0.109 0.000 1.017 186 S HN 0.693 nan 8.310 nan 0.000 0.487 187 N N 2.134 120.894 118.700 0.100 0.000 2.732 187 N HA 0.706 5.447 4.740 0.002 0.000 0.259 187 N C -2.017 173.484 175.510 -0.014 0.000 1.402 187 N CA -0.773 52.294 53.050 0.027 0.000 0.829 187 N CB 0.766 39.262 38.487 0.015 0.000 1.495 187 N HN 0.370 nan 8.380 nan 0.000 0.511 188 L N 0.538 121.706 121.223 -0.093 0.000 2.341 188 L HA 0.622 4.964 4.340 0.002 0.000 0.267 188 L C -0.764 176.023 176.870 -0.138 0.000 1.009 188 L CA -1.011 53.748 54.840 -0.136 0.000 0.819 188 L CB 1.785 43.721 42.059 -0.205 0.000 1.323 188 L HN 0.335 nan 8.230 nan 0.000 0.425 189 V N 1.684 121.535 119.914 -0.106 0.000 2.347 189 V HA 0.627 4.748 4.120 0.002 0.000 0.280 189 V C 0.288 176.290 176.094 -0.155 0.000 1.021 189 V CA -0.847 61.378 62.300 -0.125 0.000 0.847 189 V CB 1.381 33.185 31.823 -0.031 0.000 0.990 189 V HN 0.854 nan 8.190 nan 0.000 0.444 190 A N 5.002 127.632 122.820 -0.315 0.000 2.527 190 A HA 0.731 5.052 4.320 0.002 0.000 0.313 190 A C 0.672 178.186 177.584 -0.116 0.000 1.410 190 A CA -0.060 51.815 52.037 -0.270 0.000 1.060 190 A CB -0.077 18.590 19.000 -0.554 0.000 1.137 190 A HN 1.154 nan 8.150 nan 0.000 0.542 191 A N 2.575 125.402 122.820 0.010 0.000 2.371 191 A HA 0.600 4.921 4.320 0.002 0.000 0.257 191 A C 1.009 178.575 177.584 -0.030 0.000 1.089 191 A CA 0.250 52.321 52.037 0.057 0.000 0.794 191 A CB 0.097 19.180 19.000 0.138 0.000 1.029 191 A HN 1.399 nan 8.150 nan 0.000 0.488 192 G N 1.177 109.742 108.800 -0.391 0.000 2.667 192 G HA2 0.462 4.423 3.960 0.002 0.000 0.250 192 G HA3 0.462 4.423 3.960 0.002 0.000 0.250 192 G C -2.331 172.397 174.900 -0.286 0.000 1.212 192 G CA -1.001 43.522 45.100 -0.962 0.000 0.874 192 G HN 0.635 nan 8.290 nan 0.000 0.561 193 P HA 0.177 nan 4.420 nan 0.000 0.268 193 P C -0.706 176.679 177.300 0.141 0.000 1.204 193 P CA 0.092 63.050 63.100 -0.238 0.000 0.768 193 P CB 1.196 32.634 31.700 -0.438 0.000 0.842 194 I N 3.447 124.021 120.570 0.007 0.000 2.569 194 I HA 0.320 4.491 4.170 0.002 0.000 0.296 194 I C 0.842 176.926 176.117 -0.055 0.000 1.028 194 I CA -1.151 60.143 61.300 -0.010 0.000 1.082 194 I CB 1.816 39.816 38.000 -0.001 0.000 1.264 194 I HN 0.227 nan 8.210 nan 0.000 0.429 195 R N 3.391 123.851 120.500 -0.066 0.000 2.248 195 R HA 0.508 4.849 4.340 0.002 0.000 0.328 195 R C -0.453 175.821 176.300 -0.044 0.000 1.067 195 R CA -0.041 56.026 56.100 -0.055 0.000 0.924 195 R CB 0.631 30.898 30.300 -0.056 0.000 1.013 195 R HN 0.599 nan 8.270 nan 0.000 0.454 196 T N 2.564 117.100 114.554 -0.031 0.000 2.853 196 T HA 0.143 4.494 4.350 0.002 0.000 0.311 196 T C 1.285 175.983 174.700 -0.003 0.000 1.307 196 T CA -0.740 61.353 62.100 -0.012 0.000 1.019 196 T CB 1.643 70.506 68.868 -0.009 0.000 1.264 196 T HN 0.236 nan 8.240 nan 0.000 0.497 197 L N 1.601 122.830 121.223 0.010 0.000 2.034 197 L HA -0.195 4.147 4.340 0.002 0.000 0.217 197 L C 2.591 179.477 176.870 0.026 0.000 1.077 197 L CA 2.858 57.710 54.840 0.020 0.000 0.769 197 L CB -1.302 40.778 42.059 0.035 0.000 0.890 197 L HN 0.895 nan 8.230 nan 0.000 0.435 198 A N -0.818 122.020 122.820 0.030 0.000 1.897 198 A HA -0.266 4.055 4.320 0.002 0.000 0.215 198 A C 2.292 179.877 177.584 0.002 0.000 1.181 198 A CA 1.666 53.722 52.037 0.030 0.000 0.620 198 A CB -0.484 18.539 19.000 0.040 0.000 0.821 198 A HN 0.494 nan 8.150 nan 0.000 0.443 199 M N 0.934 120.522 119.600 -0.020 0.000 2.202 199 M HA -0.160 4.321 4.480 0.002 0.000 0.262 199 M C 1.907 178.193 176.300 -0.024 0.000 1.063 199 M CA 2.492 57.766 55.300 -0.044 0.000 1.097 199 M CB -0.222 32.339 32.600 -0.065 0.000 1.382 199 M HN 0.456 nan 8.290 nan 0.000 0.413 200 S N -0.588 115.105 115.700 -0.010 0.000 2.503 200 S HA 0.316 4.787 4.470 0.002 0.000 0.217 200 S C 1.989 176.592 174.600 0.006 0.000 0.999 200 S CA 0.180 58.377 58.200 -0.003 0.000 0.914 200 S CB -0.516 62.681 63.200 -0.004 0.000 0.782 200 S HN 0.555 nan 8.310 nan 0.000 0.520 201 A N 2.268 125.095 122.820 0.012 0.000 1.972 201 A HA 0.053 4.374 4.320 0.002 0.000 0.219 201 A C 2.015 179.604 177.584 0.008 0.000 1.169 201 A CA 1.511 53.559 52.037 0.018 0.000 0.635 201 A CB -0.549 18.470 19.000 0.031 0.000 0.810 201 A HN 0.535 nan 8.150 nan 0.000 0.446 202 I N -1.260 119.312 120.570 0.003 0.000 2.364 202 I HA -0.038 4.133 4.170 0.002 0.000 0.241 202 I C 2.416 178.539 176.117 0.011 0.000 1.082 202 I CA 0.596 61.899 61.300 0.005 0.000 1.401 202 I CB -1.571 36.435 38.000 0.011 0.000 1.126 202 I HN 0.111 nan 8.210 nan 0.000 0.429 203 V N 1.558 121.476 119.914 0.006 0.000 2.568 203 V HA -0.178 3.943 4.120 0.002 0.000 0.253 203 V C 2.308 178.408 176.094 0.010 0.000 1.072 203 V CA 2.095 64.400 62.300 0.007 0.000 1.084 203 V CB -0.774 31.049 31.823 -0.000 0.000 0.676 203 V HN 0.534 nan 8.190 nan 0.000 0.469 204 G N -0.928 107.878 108.800 0.009 0.000 2.471 204 G HA2 -0.009 3.952 3.960 0.002 0.000 0.211 204 G HA3 -0.009 3.952 3.960 0.002 0.000 0.211 204 G C 1.540 176.448 174.900 0.013 0.000 1.194 204 G CA 0.548 45.655 45.100 0.011 0.000 0.816 204 G HN 0.572 nan 8.290 nan 0.000 0.545 205 G N 0.468 109.277 108.800 0.014 0.000 2.615 205 G HA2 0.193 4.154 3.960 0.002 0.000 0.213 205 G HA3 0.193 4.154 3.960 0.002 0.000 0.213 205 G C 1.275 176.186 174.900 0.017 0.000 1.135 205 G CA 1.376 46.485 45.100 0.015 0.000 0.772 205 G HN 0.736 nan 8.290 nan 0.000 0.542 206 A N -0.636 122.195 122.820 0.018 0.000 2.358 206 A HA 0.474 4.795 4.320 0.002 0.000 0.223 206 A C 1.786 179.381 177.584 0.019 0.000 1.218 206 A CA 0.255 52.304 52.037 0.021 0.000 0.942 206 A CB 0.044 19.059 19.000 0.026 0.000 1.005 206 A HN 0.266 nan 8.150 nan 0.000 0.514 207 L N 0.132 121.365 121.223 0.017 0.000 2.350 207 L HA -0.346 3.995 4.340 0.002 0.000 0.250 207 L C 2.097 178.977 176.870 0.016 0.000 1.109 207 L CA 2.388 57.237 54.840 0.015 0.000 0.820 207 L CB -0.801 41.266 42.059 0.013 0.000 0.977 207 L HN 0.395 nan 8.230 nan 0.000 0.423 208 G N -1.660 107.149 108.800 0.015 0.000 2.744 208 G HA2 -0.052 3.909 3.960 0.002 0.000 0.211 208 G HA3 -0.052 3.909 3.960 0.002 0.000 0.211 208 G C 0.534 175.443 174.900 0.015 0.000 1.143 208 G CA -0.030 45.079 45.100 0.014 0.000 0.788 208 G HN 0.456 nan 8.290 nan 0.000 0.534 209 E N -0.191 120.019 120.200 0.017 0.000 2.391 209 E HA 0.232 4.583 4.350 0.002 0.000 0.255 209 E C 1.133 177.744 176.600 0.018 0.000 1.187 209 E CA -0.311 56.099 56.400 0.018 0.000 0.941 209 E CB 0.480 30.192 29.700 0.020 0.000 1.010 209 E HN 0.086 nan 8.360 nan 0.000 0.458 210 E N 0.253 120.463 120.200 0.017 0.000 2.495 210 E HA -0.311 4.040 4.350 0.002 0.000 0.221 210 E C 0.428 177.040 176.600 0.020 0.000 1.166 210 E CA 1.443 57.853 56.400 0.017 0.000 0.940 210 E CB -0.357 29.351 29.700 0.014 0.000 0.885 210 E HN 0.475 nan 8.360 nan 0.000 0.605 211 A N -1.384 121.450 122.820 0.023 0.000 1.993 211 A HA 0.333 4.654 4.320 0.002 0.000 0.202 211 A C 2.153 179.754 177.584 0.028 0.000 1.461 211 A CA 0.344 52.397 52.037 0.027 0.000 0.824 211 A CB -0.680 18.337 19.000 0.029 0.000 1.024 211 A HN 0.296 nan 8.150 nan 0.000 0.507 212 G N -0.302 108.512 108.800 0.023 0.000 2.657 212 G HA2 0.184 4.145 3.960 0.002 0.000 0.210 212 G HA3 0.184 4.145 3.960 0.002 0.000 0.210 212 G C 0.825 175.740 174.900 0.025 0.000 1.145 212 G CA 1.615 46.728 45.100 0.022 0.000 0.776 212 G HN 0.886 nan 8.290 nan 0.000 0.540 213 A N -0.797 122.039 122.820 0.028 0.000 1.807 213 A HA 0.365 4.686 4.320 0.002 0.000 0.178 213 A C 1.833 179.438 177.584 0.035 0.000 2.008 213 A CA 1.095 53.149 52.037 0.028 0.000 1.178 213 A CB -0.361 18.653 19.000 0.022 0.000 0.966 213 A HN 0.218 nan 8.150 nan 0.000 0.653 214 Q N 0.262 120.080 119.800 0.031 0.000 2.118 214 Q HA -0.226 4.116 4.340 0.002 0.000 0.211 214 Q C 1.651 177.682 176.000 0.053 0.000 0.998 214 Q CA 2.793 58.617 55.803 0.035 0.000 0.872 214 Q CB -0.505 28.250 28.738 0.027 0.000 0.925 214 Q HN 0.711 nan 8.270 nan 0.000 0.414 215 I N -0.272 120.333 120.570 0.058 0.000 2.439 215 I HA -0.219 3.952 4.170 0.002 0.000 0.251 215 I C 2.476 178.641 176.117 0.079 0.000 1.139 215 I CA 0.987 62.332 61.300 0.074 0.000 1.438 215 I CB -0.327 37.706 38.000 0.056 0.000 1.085 215 I HN 0.283 nan 8.210 nan 0.000 0.427 216 Q N 1.478 121.315 119.800 0.061 0.000 2.077 216 Q HA -0.218 4.123 4.340 0.002 0.000 0.206 216 Q C 2.132 178.181 176.000 0.082 0.000 0.989 216 Q CA 2.016 57.857 55.803 0.063 0.000 0.853 216 Q CB -0.300 28.466 28.738 0.046 0.000 0.907 216 Q HN 0.460 nan 8.270 nan 0.000 0.418 217 L N -0.496 120.770 121.223 0.072 0.000 1.961 217 L HA -0.228 4.113 4.340 0.002 0.000 0.210 217 L C 2.374 179.309 176.870 0.109 0.000 1.072 217 L CA 1.349 56.231 54.840 0.070 0.000 0.749 217 L CB -0.756 41.330 42.059 0.045 0.000 0.889 217 L HN 0.345 nan 8.230 nan 0.000 0.432 218 L N -0.312 120.988 121.223 0.128 0.000 2.017 218 L HA -0.419 3.923 4.340 0.002 0.000 0.234 218 L C 2.654 179.744 176.870 0.367 0.000 1.097 218 L CA 1.955 56.931 54.840 0.226 0.000 0.816 218 L CB -0.516 41.694 42.059 0.252 0.000 0.914 218 L HN 0.409 nan 8.230 nan 0.000 0.444 219 E N -0.549 119.823 120.200 0.287 0.000 2.063 219 E HA -0.295 4.056 4.350 0.002 0.000 0.221 219 E C 1.795 178.587 176.600 0.319 0.000 1.052 219 E CA 2.038 58.607 56.400 0.281 0.000 0.891 219 E CB -0.264 29.526 29.700 0.151 0.000 0.792 219 E HN 0.533 nan 8.360 nan 0.000 0.482 220 E N -0.014 120.310 120.200 0.206 0.000 2.267 220 E HA -0.150 4.202 4.350 0.002 0.000 0.197 220 E C 2.110 178.810 176.600 0.167 0.000 0.998 220 E CA 0.969 57.474 56.400 0.175 0.000 0.830 220 E CB -0.681 29.083 29.700 0.107 0.000 0.751 220 E HN 0.448 nan 8.360 nan 0.000 0.491 221 G N 0.880 109.775 108.800 0.157 0.000 2.469 221 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 221 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 221 G C 1.296 176.175 174.900 -0.034 0.000 1.136 221 G CA 0.598 45.718 45.100 0.033 0.000 0.759 221 G HN 0.257 nan 8.290 nan 0.000 0.562 222 W N 0.644 121.954 121.300 0.017 0.000 2.380 222 W HA -0.052 4.609 4.660 0.002 0.000 0.317 222 W C 2.306 178.871 176.519 0.077 0.000 1.196 222 W CA 1.488 58.821 57.345 -0.019 0.000 1.307 222 W CB -0.615 28.776 29.460 -0.115 0.000 1.157 222 W HN 0.304 nan 8.180 nan 0.000 0.483 223 D N -0.172 120.470 120.400 0.404 0.000 2.218 223 D HA -0.196 4.445 4.640 0.002 0.000 0.204 223 D C 2.026 178.421 176.300 0.159 0.000 0.976 223 D CA 1.444 55.629 54.000 0.309 0.000 0.853 223 D CB -0.110 40.848 40.800 0.263 0.000 0.939 223 D HN 0.136 nan 8.370 nan 0.000 0.481 224 Q N -0.743 119.118 119.800 0.101 0.000 2.083 224 Q HA 0.030 4.372 4.340 0.002 0.000 0.198 224 Q C 2.194 178.192 176.000 -0.003 0.000 0.969 224 Q CA 0.785 56.611 55.803 0.037 0.000 0.838 224 Q CB 0.166 28.912 28.738 0.012 0.000 0.900 224 Q HN 0.165 nan 8.270 nan 0.000 0.436 225 R N -0.263 120.208 120.500 -0.049 0.000 2.161 225 R HA 0.143 4.484 4.340 0.002 0.000 0.213 225 R C 0.187 176.442 176.300 -0.076 0.000 1.055 225 R CA 0.420 56.453 56.100 -0.112 0.000 0.996 225 R CB 0.261 30.415 30.300 -0.243 0.000 0.901 225 R HN 0.012 nan 8.270 nan 0.000 0.456 226 A N 1.815 124.633 122.820 -0.003 0.000 2.457 226 A HA 0.210 4.531 4.320 0.002 0.000 0.298 226 A C -1.899 175.722 177.584 0.060 0.000 1.288 226 A CA -1.277 50.792 52.037 0.053 0.000 0.956 226 A CB 0.293 19.412 19.000 0.198 0.000 1.135 226 A HN 0.017 nan 8.150 nan 0.000 0.535 227 P HA -0.198 nan 4.420 nan 0.000 0.216 227 P C 1.027 178.354 177.300 0.045 0.000 1.150 227 P CA 1.383 64.494 63.100 0.018 0.000 0.843 227 P CB -0.038 31.661 31.700 -0.002 0.000 0.787 228 I N -5.807 114.806 120.570 0.072 0.000 3.891 228 I HA 0.463 4.634 4.170 0.002 0.000 0.331 228 I C 0.607 176.796 176.117 0.121 0.000 1.406 228 I CA -0.325 61.025 61.300 0.084 0.000 1.139 228 I CB -0.710 37.342 38.000 0.087 0.000 1.056 228 I HN -0.064 nan 8.210 nan 0.000 0.399 229 G N 1.351 110.241 108.800 0.149 0.000 2.819 229 G HA2 -0.276 3.685 3.960 0.002 0.000 0.682 229 G HA3 -0.276 3.685 3.960 0.002 0.000 0.682 229 G C -1.244 173.862 174.900 0.344 0.000 1.481 229 G CA -0.166 45.053 45.100 0.198 0.000 0.904 229 G HN 0.567 nan 8.290 nan 0.000 0.563 230 W N 2.625 123.980 121.300 0.092 0.000 3.042 230 W HA 0.571 5.233 4.660 0.002 0.000 0.337 230 W C -1.122 175.439 176.519 0.070 0.000 1.086 230 W CA -0.836 56.572 57.345 0.105 0.000 1.236 230 W CB 2.123 31.699 29.460 0.192 0.000 1.381 230 W HN 0.740 nan 8.180 nan 0.000 0.472 231 N N 5.883 124.171 118.700 -0.686 0.000 2.626 231 N HA 0.204 4.945 4.740 0.002 0.000 0.249 231 N C 0.476 175.541 175.510 -0.742 0.000 1.021 231 N CA -0.246 52.502 53.050 -0.502 0.000 0.886 231 N CB 0.939 39.241 38.487 -0.308 0.000 1.149 231 N HN 0.550 nan 8.380 nan 0.000 0.517 232 M N 1.685 120.977 119.600 -0.512 0.000 2.549 232 M HA -0.068 4.413 4.480 0.002 0.000 0.260 232 M C 1.268 177.419 176.300 -0.250 0.000 1.076 232 M CA 1.080 56.181 55.300 -0.331 0.000 1.090 232 M CB 0.101 32.664 32.600 -0.061 0.000 1.418 232 M HN 0.364 nan 8.290 nan 0.000 0.486 233 K N 0.196 120.454 120.400 -0.238 0.000 2.228 233 K HA -0.075 4.246 4.320 0.002 0.000 0.202 233 K C 0.261 176.733 176.600 -0.213 0.000 1.051 233 K CA 0.644 56.825 56.287 -0.176 0.000 0.960 233 K CB 0.178 32.600 32.500 -0.129 0.000 0.743 233 K HN 0.054 nan 8.250 nan 0.000 0.458 234 D N -0.486 119.737 120.400 -0.295 0.000 2.472 234 D HA 0.221 4.862 4.640 0.002 0.000 0.234 234 D C 0.190 176.298 176.300 -0.320 0.000 1.088 234 D CA -0.294 53.539 54.000 -0.279 0.000 0.882 234 D CB 1.330 41.983 40.800 -0.246 0.000 1.037 234 D HN 0.087 nan 8.370 nan 0.000 0.520 235 A N 2.739 125.349 122.820 -0.351 0.000 2.066 235 A HA -0.083 4.239 4.320 0.002 0.000 0.218 235 A C 2.104 179.588 177.584 -0.167 0.000 1.157 235 A CA 1.548 53.399 52.037 -0.309 0.000 0.670 235 A CB -0.632 18.069 19.000 -0.498 0.000 0.804 235 A HN 0.607 nan 8.150 nan 0.000 0.453 236 T N -0.651 113.823 114.554 -0.135 0.000 2.720 236 T HA -0.098 4.253 4.350 0.002 0.000 0.268 236 T C -0.116 174.590 174.700 0.009 0.000 1.037 236 T CA 1.737 63.832 62.100 -0.009 0.000 1.144 236 T CB -1.281 67.609 68.868 0.038 0.000 0.864 236 T HN 0.321 nan 8.240 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.216 237 P C 1.970 179.328 177.300 0.096 0.000 1.154 237 P CA 1.381 64.506 63.100 0.042 0.000 0.865 237 P CB -0.479 31.242 31.700 0.035 0.000 0.789 238 V N -1.056 118.925 119.914 0.111 0.000 2.490 238 V HA -0.202 3.919 4.120 0.002 0.000 0.250 238 V C 1.979 178.132 176.094 0.099 0.000 1.061 238 V CA 2.292 64.674 62.300 0.138 0.000 1.064 238 V CB -1.442 30.490 31.823 0.182 0.000 0.670 238 V HN 0.067 nan 8.190 nan 0.000 0.461 239 A N 0.447 123.318 122.820 0.085 0.000 1.854 239 A HA -0.106 4.216 4.320 0.002 0.000 0.214 239 A C 2.246 179.871 177.584 0.068 0.000 1.192 239 A CA 1.736 53.825 52.037 0.087 0.000 0.611 239 A CB -0.617 18.449 19.000 0.109 0.000 0.832 239 A HN 0.591 nan 8.150 nan 0.000 0.442 240 K N -0.602 119.834 120.400 0.060 0.000 2.127 240 K HA -0.159 4.162 4.320 0.002 0.000 0.208 240 K C 2.036 178.671 176.600 0.059 0.000 1.047 240 K CA 1.855 58.172 56.287 0.050 0.000 0.927 240 K CB -0.573 31.952 32.500 0.041 0.000 0.716 240 K HN 0.486 nan 8.250 nan 0.000 0.450 241 T N 1.206 115.803 114.554 0.072 0.000 2.701 241 T HA -0.080 4.271 4.350 0.002 0.000 0.263 241 T C 2.090 176.830 174.700 0.067 0.000 1.040 241 T CA 1.072 63.216 62.100 0.074 0.000 1.147 241 T CB -0.180 68.741 68.868 0.088 0.000 0.865 241 T HN -0.055 nan 8.240 nan 0.000 0.426 242 V N 0.986 120.941 119.914 0.068 0.000 2.380 242 V HA -0.251 3.871 4.120 0.002 0.000 0.251 242 V C 2.787 178.920 176.094 0.065 0.000 1.063 242 V CA 1.460 63.799 62.300 0.066 0.000 1.055 242 V CB -0.794 31.072 31.823 0.070 0.000 0.657 242 V HN 0.624 nan 8.190 nan 0.000 0.455 243 C N -0.291 119.047 119.300 0.062 0.000 2.453 243 C HA -0.039 4.423 4.460 0.002 0.000 0.277 243 C C 3.095 178.133 174.990 0.079 0.000 1.262 243 C CA 0.593 59.648 59.018 0.062 0.000 1.718 243 C CB -1.306 26.463 27.740 0.048 0.000 2.031 243 C HN 0.647 nan 8.230 nan 0.000 0.480 244 A N 0.273 123.141 122.820 0.079 0.000 1.971 244 A HA -0.243 4.078 4.320 0.002 0.000 0.222 244 A C 2.014 179.668 177.584 0.117 0.000 1.182 244 A CA 2.015 54.114 52.037 0.104 0.000 0.649 244 A CB -0.669 18.383 19.000 0.088 0.000 0.818 244 A HN 0.671 nan 8.150 nan 0.000 0.458 245 L N -1.490 119.786 121.223 0.089 0.000 2.270 245 L HA 0.017 4.359 4.340 0.002 0.000 0.210 245 L C 2.235 179.150 176.870 0.075 0.000 1.104 245 L CA 0.396 55.283 54.840 0.079 0.000 0.804 245 L CB -0.229 41.867 42.059 0.061 0.000 0.937 245 L HN 0.325 nan 8.230 nan 0.000 0.450 246 L N -0.825 120.444 121.223 0.075 0.000 2.313 246 L HA -0.053 4.288 4.340 0.002 0.000 0.214 246 L C 2.139 179.054 176.870 0.076 0.000 1.119 246 L CA 0.246 55.126 54.840 0.066 0.000 0.809 246 L CB -0.395 41.699 42.059 0.058 0.000 0.933 246 L HN 0.321 nan 8.230 nan 0.000 0.449 247 S N -0.184 115.583 115.700 0.112 0.000 2.375 247 S HA -0.057 4.414 4.470 0.002 0.000 0.231 247 S C 0.719 175.379 174.600 0.101 0.000 1.319 247 S CA 0.545 58.842 58.200 0.162 0.000 0.983 247 S CB 0.209 63.589 63.200 0.299 0.000 0.889 247 S HN 0.228 nan 8.310 nan 0.000 0.489 248 D N -1.405 119.033 120.400 0.064 0.000 2.540 248 D HA 0.228 4.869 4.640 0.002 0.000 0.229 248 D C 0.151 176.258 176.300 -0.322 0.000 1.250 248 D CA 0.046 53.943 54.000 -0.172 0.000 0.817 248 D CB -0.167 40.423 40.800 -0.350 0.000 1.060 248 D HN 0.590 nan 8.370 nan 0.000 0.508 249 W N 0.107 121.417 121.300 0.018 0.000 3.077 249 W HA 0.181 4.842 4.660 0.001 0.000 0.266 249 W C 0.360 176.891 176.519 0.019 0.000 1.300 249 W CA -0.055 57.300 57.345 0.018 0.000 1.586 249 W CB 0.648 30.119 29.460 0.019 0.000 1.103 249 W HN -0.152 nan 8.180 nan 0.000 0.652 250 L N 2.509 123.829 121.223 0.161 0.000 2.709 250 L HA 0.278 4.619 4.340 0.002 0.000 0.236 250 L C -1.368 175.522 176.870 0.034 0.000 1.266 250 L CA -2.209 52.691 54.840 0.099 0.000 0.987 250 L CB 0.070 42.190 42.059 0.102 0.000 1.306 250 L HN -0.194 nan 8.230 nan 0.000 0.467 251 P HA -0.029 nan 4.420 nan 0.000 0.222 251 P C 0.813 178.105 177.300 -0.014 0.000 1.153 251 P CA 0.616 63.693 63.100 -0.038 0.000 0.798 251 P CB 0.676 32.326 31.700 -0.083 0.000 0.796 252 A N -0.415 122.405 122.820 0.001 0.000 2.545 252 A HA 0.302 4.623 4.320 0.002 0.000 0.277 252 A C 0.658 178.249 177.584 0.012 0.000 1.301 252 A CA 0.096 52.135 52.037 0.003 0.000 0.935 252 A CB -0.595 18.408 19.000 0.004 0.000 1.093 252 A HN 0.244 nan 8.150 nan 0.000 0.519 253 T N -0.152 114.413 114.554 0.017 0.000 2.841 253 T HA 0.664 5.015 4.350 0.002 0.000 0.285 253 T C -0.615 174.096 174.700 0.019 0.000 0.991 253 T CA 0.229 62.342 62.100 0.021 0.000 0.966 253 T CB 1.242 70.129 68.868 0.032 0.000 0.962 253 T HN 0.322 nan 8.240 nan 0.000 0.438 254 T N 0.934 115.495 114.554 0.013 0.000 2.786 254 T HA 0.619 4.970 4.350 0.002 0.000 0.316 254 T C 0.789 175.489 174.700 0.001 0.000 1.503 254 T CA -0.180 61.928 62.100 0.012 0.000 1.019 254 T CB 0.766 69.640 68.868 0.011 0.000 1.415 254 T HN 1.669 nan 8.240 nan 0.000 0.496 255 G N 0.694 109.495 108.800 0.002 0.000 2.225 255 G HA2 -0.155 3.806 3.960 0.002 0.000 0.267 255 G HA3 -0.155 3.806 3.960 0.002 0.000 0.267 255 G C -0.377 174.513 174.900 -0.016 0.000 1.024 255 G CA 0.662 45.754 45.100 -0.013 0.000 0.784 255 G HN 0.943 nan 8.290 nan 0.000 0.507 256 D N -0.935 119.457 120.400 -0.013 0.000 2.493 256 D HA 0.721 5.363 4.640 0.002 0.000 0.239 256 D C 0.022 176.289 176.300 -0.055 0.000 1.049 256 D CA -0.626 53.364 54.000 -0.016 0.000 1.008 256 D CB 1.429 42.232 40.800 0.005 0.000 1.398 256 D HN 0.110 nan 8.370 nan 0.000 0.513 257 I N 1.788 122.311 120.570 -0.079 0.000 2.406 257 I HA 0.349 4.520 4.170 0.002 0.000 0.290 257 I C -0.529 175.420 176.117 -0.279 0.000 0.999 257 I CA -0.746 60.412 61.300 -0.237 0.000 1.124 257 I CB 1.764 39.549 38.000 -0.360 0.000 1.289 257 I HN 0.167 nan 8.210 nan 0.000 0.441 258 I N 6.591 126.996 120.570 -0.275 0.000 2.336 258 I HA 0.217 4.388 4.170 0.002 0.000 0.292 258 I C -0.735 175.196 176.117 -0.310 0.000 0.991 258 I CA -0.240 60.963 61.300 -0.162 0.000 1.227 258 I CB 0.660 38.645 38.000 -0.025 0.000 1.366 258 I HN 0.268 nan 8.210 nan 0.000 0.466 259 Y N 5.680 125.961 120.300 -0.031 0.000 2.556 259 Y HA 0.484 5.035 4.550 0.002 0.000 0.352 259 Y C 0.750 176.673 175.900 0.039 0.000 1.006 259 Y CA -0.744 57.322 58.100 -0.056 0.000 1.277 259 Y CB 0.565 38.922 38.460 -0.171 0.000 1.136 259 Y HN 0.612 nan 8.280 nan 0.000 0.523 260 A N 3.106 125.982 122.820 0.093 0.000 3.015 260 A HA 0.325 4.646 4.320 0.002 0.000 0.293 260 A C -0.030 177.616 177.584 0.102 0.000 1.572 260 A CA -0.437 51.696 52.037 0.161 0.000 1.274 260 A CB -0.701 18.405 19.000 0.177 0.000 1.156 260 A HN 0.757 nan 8.150 nan 0.000 0.562 261 D N -0.049 120.383 120.400 0.052 0.000 2.636 261 D HA 0.248 4.889 4.640 0.002 0.000 0.270 261 D C 0.820 177.107 176.300 -0.021 0.000 1.430 261 D CA 0.341 54.150 54.000 -0.319 0.000 0.796 261 D CB -0.600 40.126 40.800 -0.124 0.000 1.117 261 D HN 0.910 nan 8.370 nan 0.000 0.480 262 G N 0.015 108.953 108.800 0.230 0.000 2.153 262 G HA2 -0.033 3.928 3.960 0.002 0.000 0.252 262 G HA3 -0.033 3.928 3.960 0.002 0.000 0.252 262 G C 1.251 176.234 174.900 0.139 0.000 0.994 262 G CA 0.694 45.955 45.100 0.268 0.000 0.698 262 G HN 1.484 nan 8.290 nan 0.000 0.521 263 G N -1.386 107.470 108.800 0.093 0.000 2.213 263 G HA2 0.095 4.057 3.960 0.002 0.000 0.236 263 G HA3 0.095 4.057 3.960 0.002 0.000 0.236 263 G C 1.836 176.664 174.900 -0.119 0.000 0.991 263 G CA 1.291 46.380 45.100 -0.018 0.000 0.629 263 G HN 2.044 nan 8.290 nan 0.000 0.517 264 A N 1.083 123.852 122.820 -0.085 0.000 1.896 264 A HA -0.219 4.102 4.320 0.002 0.000 0.220 264 A C 2.032 179.432 177.584 -0.306 0.000 1.206 264 A CA 2.689 54.579 52.037 -0.245 0.000 0.647 264 A CB -1.080 17.658 19.000 -0.437 0.000 0.828 264 A HN 1.541 nan 8.150 nan 0.000 0.455 265 H N -0.233 118.670 119.070 -0.277 0.000 2.518 265 H HA -0.069 4.488 4.556 0.002 0.000 0.289 265 H C 1.496 176.649 175.328 -0.290 0.000 1.051 265 H CA 1.836 57.696 56.048 -0.313 0.000 1.280 265 H CB -0.793 28.784 29.762 -0.310 0.000 1.380 265 H HN 0.537 nan 8.280 nan 0.000 0.566 266 T N -1.970 112.103 114.554 -0.803 0.000 3.107 266 T HA 0.134 4.485 4.350 0.002 0.000 0.249 266 T C 0.434 174.927 174.700 -0.344 0.000 1.096 266 T CA -0.361 61.357 62.100 -0.637 0.000 1.012 266 T CB 0.314 68.843 68.868 -0.565 0.000 0.977 266 T HN 0.112 nan 8.240 nan 0.000 0.527 267 Q N 0.222 119.843 119.800 -0.297 0.000 2.375 267 Q HA 0.529 4.870 4.340 0.002 0.000 0.271 267 Q C 0.015 175.891 176.000 -0.207 0.000 1.074 267 Q CA -0.808 54.866 55.803 -0.215 0.000 0.808 267 Q CB 2.272 30.900 28.738 -0.184 0.000 1.327 267 Q HN 0.148 nan 8.270 nan 0.000 0.441 268 L N 1.834 122.959 121.223 -0.163 0.000 2.362 268 L HA 0.334 4.675 4.340 0.002 0.000 0.204 268 L C 0.154 176.940 176.870 -0.138 0.000 1.060 268 L CA 1.342 56.091 54.840 -0.151 0.000 0.827 268 L CB 0.303 42.290 42.059 -0.119 0.000 1.027 268 L HN 0.678 nan 8.230 nan 0.000 0.474 269 L N 0.000 121.154 121.223 -0.116 0.000 2.949 269 L HA 0.000 4.341 4.340 0.002 0.000 0.249 269 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 269 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502