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 1p45_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 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.890 68.868 0.037 0.000 0.612 3 G N 1.186 110.008 108.800 0.035 0.000 2.503 3 G HA2 -0.210 3.688 3.960 -0.104 0.000 0.672 3 G HA3 -0.210 3.688 3.960 -0.104 0.000 0.672 3 G C 1.338 176.282 174.900 0.073 0.000 1.398 3 G CA 0.936 46.064 45.100 0.045 0.000 0.914 3 G HN 1.063 nan 8.290 nan 0.000 0.509 4 L N -1.869 119.399 121.223 0.075 0.000 2.042 4 L HA -0.080 4.198 4.340 -0.104 0.000 0.210 4 L C 2.398 179.341 176.870 0.122 0.000 1.076 4 L CA 1.252 56.166 54.840 0.124 0.000 0.749 4 L CB -0.290 41.829 42.059 0.100 0.000 0.893 4 L HN 0.338 nan 8.230 nan 0.000 0.432 5 L N -1.249 120.020 121.223 0.077 0.000 2.857 5 L HA 0.186 4.464 4.340 -0.104 0.000 0.249 5 L C -0.164 176.732 176.870 0.044 0.000 1.172 5 L CA -0.078 54.798 54.840 0.060 0.000 0.980 5 L CB -0.325 41.761 42.059 0.045 0.000 1.299 5 L HN -0.015 nan 8.230 nan 0.000 0.535 6 D N 1.305 121.733 120.400 0.047 0.000 2.570 6 D HA 0.306 4.884 4.640 -0.104 0.000 0.243 6 D C 1.441 177.757 176.300 0.026 0.000 1.171 6 D CA 1.489 55.509 54.000 0.034 0.000 0.879 6 D CB 0.545 41.368 40.800 0.037 0.000 1.143 6 D HN 0.411 nan 8.370 nan 0.000 0.511 7 G N 2.310 111.121 108.800 0.017 0.000 2.184 7 G HA2 -0.224 3.674 3.960 -0.104 0.000 0.206 7 G HA3 -0.224 3.674 3.960 -0.104 0.000 0.206 7 G C 0.295 175.200 174.900 0.008 0.000 0.995 7 G CA -0.379 44.728 45.100 0.012 0.000 0.651 7 G HN 0.464 nan 8.290 nan 0.000 0.511 8 K N 0.475 120.881 120.400 0.010 0.000 2.164 8 K HA 0.630 4.888 4.320 -0.104 0.000 0.258 8 K C -0.065 176.537 176.600 0.003 0.000 0.951 8 K CA -0.753 55.539 56.287 0.008 0.000 0.844 8 K CB 1.499 34.007 32.500 0.014 0.000 1.099 8 K HN 0.195 nan 8.250 nan 0.000 0.435 9 R N 2.244 122.743 120.500 -0.001 0.000 2.393 9 R HA 0.549 4.827 4.340 -0.104 0.000 0.310 9 R C -0.371 175.925 176.300 -0.006 0.000 0.968 9 R CA -0.392 55.706 56.100 -0.005 0.000 0.867 9 R CB 0.959 31.256 30.300 -0.006 0.000 1.124 9 R HN 0.481 nan 8.270 nan 0.000 0.450 10 I N 3.676 124.241 120.570 -0.008 0.000 2.548 10 I HA 0.210 4.318 4.170 -0.104 0.000 0.287 10 I C -0.813 175.298 176.117 -0.010 0.000 1.103 10 I CA -0.809 60.487 61.300 -0.006 0.000 1.049 10 I CB 2.040 40.040 38.000 -0.000 0.000 1.232 10 I HN 0.420 nan 8.210 nan 0.000 0.429 11 L N 7.293 128.510 121.223 -0.011 0.000 2.397 11 L HA 0.560 4.838 4.340 -0.104 0.000 0.271 11 L C -0.887 175.982 176.870 -0.001 0.000 1.148 11 L CA -0.162 54.672 54.840 -0.010 0.000 0.825 11 L CB 1.129 43.180 42.059 -0.014 0.000 1.117 11 L HN 0.408 nan 8.230 nan 0.000 0.456 12 V N 4.554 124.466 119.914 -0.004 0.000 2.498 12 V HA 0.198 4.255 4.120 -0.104 0.000 0.283 12 V C 0.164 176.257 176.094 -0.000 0.000 1.015 12 V CA -0.419 61.884 62.300 0.004 0.000 0.867 12 V CB 1.387 33.205 31.823 -0.008 0.000 1.025 12 V HN 0.906 nan 8.190 nan 0.000 0.441 13 S N 2.571 118.275 115.700 0.006 0.000 2.592 13 S HA 0.432 4.840 4.470 -0.104 0.000 0.256 13 S C 1.453 176.047 174.600 -0.010 0.000 1.369 13 S CA 1.234 59.427 58.200 -0.013 0.000 0.984 13 S CB 0.711 63.890 63.200 -0.036 0.000 0.919 13 S HN 1.884 nan 8.310 nan 0.000 0.576 14 G N 0.336 109.125 108.800 -0.019 0.000 2.184 14 G HA2 -0.228 3.670 3.960 -0.104 0.000 0.264 14 G HA3 -0.228 3.670 3.960 -0.104 0.000 0.264 14 G C 0.264 175.181 174.900 0.029 0.000 0.975 14 G CA 0.194 45.289 45.100 -0.008 0.000 0.642 14 G HN 0.669 nan 8.290 nan 0.000 0.536 15 I N 0.473 121.065 120.570 0.037 0.000 2.821 15 I HA 0.062 4.170 4.170 -0.104 0.000 0.294 15 I C 1.462 177.612 176.117 0.055 0.000 1.210 15 I CA 0.515 61.853 61.300 0.064 0.000 1.430 15 I CB 0.544 38.590 38.000 0.076 0.000 1.356 15 I HN 0.098 nan 8.210 nan 0.000 0.563 16 I N 4.720 125.320 120.570 0.050 0.000 4.774 16 I HA 0.046 4.154 4.170 -0.104 0.000 0.330 16 I C 0.715 176.838 176.117 0.010 0.000 1.287 16 I CA 0.793 62.114 61.300 0.036 0.000 1.311 16 I CB 0.598 38.627 38.000 0.050 0.000 1.315 16 I HN 0.792 nan 8.210 nan 0.000 0.459 17 T N -2.803 111.745 114.554 -0.010 0.000 2.812 17 T HA 0.262 4.550 4.350 -0.104 0.000 0.294 17 T C 0.308 174.895 174.700 -0.189 0.000 1.159 17 T CA -0.084 61.972 62.100 -0.073 0.000 1.008 17 T CB 1.164 69.992 68.868 -0.067 0.000 1.289 17 T HN 0.173 nan 8.240 nan 0.000 0.514 18 D N 0.031 120.238 120.400 -0.321 0.000 2.378 18 D HA -0.046 4.532 4.640 -0.104 0.000 0.227 18 D C 1.421 177.245 176.300 -0.792 0.000 1.012 18 D CA 1.011 54.560 54.000 -0.751 0.000 0.905 18 D CB 0.041 40.551 40.800 -0.483 0.000 0.895 18 D HN 0.553 nan 8.370 nan 0.000 0.532 19 S N -1.196 114.287 115.700 -0.360 0.000 2.628 19 S HA 0.092 4.500 4.470 -0.104 0.000 0.246 19 S C 0.809 175.410 174.600 0.003 0.000 1.062 19 S CA -0.422 57.725 58.200 -0.089 0.000 1.028 19 S CB 0.237 63.417 63.200 -0.034 0.000 0.985 19 S HN 0.014 nan 8.310 nan 0.000 0.551 20 S N 1.640 117.312 115.700 -0.046 0.000 2.553 20 S HA 0.145 4.553 4.470 -0.104 0.000 0.293 20 S C 1.326 175.984 174.600 0.096 0.000 1.296 20 S CA 0.070 58.289 58.200 0.032 0.000 1.046 20 S CB -0.050 63.174 63.200 0.040 0.000 0.810 20 S HN 0.461 nan 8.310 nan 0.000 0.505 21 I N 2.699 123.343 120.570 0.125 0.000 2.286 21 I HA -0.175 3.933 4.170 -0.104 0.000 0.245 21 I C 2.517 178.726 176.117 0.153 0.000 1.104 21 I CA 1.224 62.627 61.300 0.172 0.000 1.397 21 I CB -0.723 37.354 38.000 0.129 0.000 1.072 21 I HN 0.801 nan 8.210 nan 0.000 0.417 22 A N 1.138 124.021 122.820 0.106 0.000 1.927 22 A HA -0.312 3.946 4.320 -0.104 0.000 0.220 22 A C 2.230 179.863 177.584 0.081 0.000 1.185 22 A CA 1.926 54.012 52.037 0.082 0.000 0.639 22 A CB -1.098 17.936 19.000 0.056 0.000 0.820 22 A HN 0.484 nan 8.150 nan 0.000 0.451 23 F N 0.557 120.449 119.950 -0.096 0.000 2.075 23 F HA -0.212 4.253 4.527 -0.103 0.000 0.297 23 F C 2.424 178.119 175.800 -0.175 0.000 1.113 23 F CA 2.200 60.093 58.000 -0.178 0.000 1.218 23 F CB -0.539 38.287 39.000 -0.290 0.000 0.984 23 F HN 0.410 nan 8.300 nan 0.000 0.472 24 H N 0.268 119.566 119.070 0.379 0.000 2.489 24 H HA -0.085 4.409 4.556 -0.104 0.000 0.293 24 H C 2.452 177.825 175.328 0.075 0.000 1.066 24 H CA 1.750 57.936 56.048 0.231 0.000 1.305 24 H CB -0.527 29.340 29.762 0.174 0.000 1.386 24 H HN 0.375 nan 8.280 nan 0.000 0.551 25 I N 0.565 121.214 120.570 0.132 0.000 2.202 25 I HA -0.207 3.901 4.170 -0.104 0.000 0.242 25 I C 2.822 178.933 176.117 -0.011 0.000 1.091 25 I CA 0.955 62.293 61.300 0.064 0.000 1.368 25 I CB -0.309 37.728 38.000 0.062 0.000 1.058 25 I HN 0.140 nan 8.210 nan 0.000 0.410 26 A N 0.964 123.732 122.820 -0.087 0.000 1.883 26 A HA -0.280 3.978 4.320 -0.104 0.000 0.217 26 A C 2.421 179.900 177.584 -0.175 0.000 1.186 26 A CA 2.094 54.039 52.037 -0.153 0.000 0.624 26 A CB -0.769 18.086 19.000 -0.241 0.000 0.822 26 A HN 0.397 nan 8.150 nan 0.000 0.444 27 R N -0.369 119.986 120.500 -0.242 0.000 2.096 27 R HA -0.147 4.131 4.340 -0.104 0.000 0.240 27 R C 1.783 178.054 176.300 -0.049 0.000 1.139 27 R CA 2.272 58.276 56.100 -0.159 0.000 0.952 27 R CB -0.446 29.814 30.300 -0.067 0.000 0.854 27 R HN 0.317 nan 8.270 nan 0.000 0.436 28 V N 0.760 120.671 119.914 -0.005 0.000 2.446 28 V HA -0.039 4.019 4.120 -0.104 0.000 0.244 28 V C 2.539 178.639 176.094 0.009 0.000 1.039 28 V CA 1.401 63.713 62.300 0.019 0.000 1.045 28 V CB -0.720 31.128 31.823 0.042 0.000 0.681 28 V HN 0.540 nan 8.190 nan 0.000 0.459 29 A N -0.016 122.805 122.820 0.002 0.000 1.884 29 A HA -0.368 3.890 4.320 -0.104 0.000 0.219 29 A C 2.210 179.790 177.584 -0.007 0.000 1.197 29 A CA 2.549 54.587 52.037 0.001 0.000 0.637 29 A CB -0.613 18.381 19.000 -0.009 0.000 0.827 29 A HN 0.629 nan 8.150 nan 0.000 0.450 30 Q N -0.676 119.107 119.800 -0.028 0.000 2.079 30 Q HA -0.175 4.103 4.340 -0.104 0.000 0.200 30 Q C 1.747 177.739 176.000 -0.013 0.000 0.974 30 Q CA 1.491 57.277 55.803 -0.028 0.000 0.840 30 Q CB -0.212 28.495 28.738 -0.051 0.000 0.898 30 Q HN 0.875 nan 8.270 nan 0.000 0.430 31 E N 0.221 120.416 120.200 -0.008 0.000 2.516 31 E HA -0.126 4.162 4.350 -0.104 0.000 0.199 31 E C 1.162 177.766 176.600 0.008 0.000 1.069 31 E CA 0.369 56.769 56.400 0.001 0.000 0.876 31 E CB 0.155 29.859 29.700 0.007 0.000 0.843 31 E HN 0.156 nan 8.360 nan 0.000 0.530 32 Q N -0.130 119.676 119.800 0.011 0.000 2.217 32 Q HA 0.173 4.451 4.340 -0.104 0.000 0.217 32 Q C 0.375 176.389 176.000 0.023 0.000 0.844 32 Q CA 0.382 56.197 55.803 0.020 0.000 0.957 32 Q CB 1.613 30.368 28.738 0.028 0.000 1.127 32 Q HN 0.352 nan 8.270 nan 0.000 0.503 33 G N 0.622 109.430 108.800 0.014 0.000 2.683 33 G HA2 0.055 3.953 3.960 -0.104 0.000 0.234 33 G HA3 0.055 3.953 3.960 -0.104 0.000 0.234 33 G C -0.404 174.504 174.900 0.012 0.000 1.135 33 G CA 0.003 45.111 45.100 0.013 0.000 0.975 33 G HN 0.425 nan 8.290 nan 0.000 0.511 34 A N 0.427 123.250 122.820 0.005 0.000 2.449 34 A HA 0.871 5.129 4.320 -0.104 0.000 0.302 34 A C -0.193 177.388 177.584 -0.006 0.000 1.048 34 A CA -0.272 51.767 52.037 0.003 0.000 0.708 34 A CB 1.824 20.827 19.000 0.006 0.000 1.274 34 A HN 0.908 nan 8.150 nan 0.000 0.410 35 Q N 2.285 122.081 119.800 -0.006 0.000 2.282 35 Q HA 0.719 4.997 4.340 -0.104 0.000 0.260 35 Q C -1.737 174.255 176.000 -0.014 0.000 0.964 35 Q CA -0.417 55.379 55.803 -0.011 0.000 0.880 35 Q CB 1.017 29.751 28.738 -0.008 0.000 1.286 35 Q HN 0.730 nan 8.270 nan 0.000 0.445 36 L N 2.188 123.398 121.223 -0.021 0.000 2.333 36 L HA 0.705 4.983 4.340 -0.104 0.000 0.263 36 L C -0.662 176.195 176.870 -0.023 0.000 1.014 36 L CA -1.245 53.581 54.840 -0.024 0.000 0.820 36 L CB 2.040 44.078 42.059 -0.035 0.000 1.352 36 L HN 0.331 nan 8.230 nan 0.000 0.421 37 V N 1.849 121.750 119.914 -0.020 0.000 2.667 37 V HA 0.565 4.623 4.120 -0.104 0.000 0.308 37 V C -0.181 175.900 176.094 -0.021 0.000 1.048 37 V CA -0.591 61.697 62.300 -0.019 0.000 0.928 37 V CB 2.128 33.942 31.823 -0.015 0.000 1.004 37 V HN 0.488 nan 8.190 nan 0.000 0.444 38 L N 3.220 124.430 121.223 -0.021 0.000 2.370 38 L HA 0.791 5.069 4.340 -0.104 0.000 0.266 38 L C 0.103 176.963 176.870 -0.016 0.000 1.002 38 L CA -0.345 54.482 54.840 -0.022 0.000 0.818 38 L CB 2.579 44.621 42.059 -0.028 0.000 1.325 38 L HN 0.912 nan 8.230 nan 0.000 0.418 39 T N -1.128 113.418 114.554 -0.014 0.000 2.926 39 T HA 0.915 5.203 4.350 -0.104 0.000 0.289 39 T C -0.281 174.417 174.700 -0.003 0.000 1.054 39 T CA -0.634 61.458 62.100 -0.013 0.000 1.015 39 T CB 2.484 71.340 68.868 -0.021 0.000 1.167 39 T HN 0.810 nan 8.240 nan 0.000 0.526 40 G N -0.176 108.627 108.800 0.004 0.000 2.660 40 G HA2 0.625 4.523 3.960 -0.104 0.000 0.290 40 G HA3 0.625 4.523 3.960 -0.104 0.000 0.290 40 G C -2.192 172.755 174.900 0.079 0.000 1.432 40 G CA -0.834 44.287 45.100 0.035 0.000 0.807 40 G HN 0.833 nan 8.290 nan 0.000 0.485 41 F N 0.099 119.997 119.950 -0.088 0.000 2.640 41 F HA 0.463 4.928 4.527 -0.103 0.000 0.324 41 F C 1.337 177.089 175.800 -0.081 0.000 1.077 41 F CA -0.663 57.274 58.000 -0.105 0.000 0.965 41 F CB 1.978 40.910 39.000 -0.114 0.000 1.351 41 F HN 0.584 nan 8.300 nan 0.000 0.487 42 D N 1.358 120.955 120.400 -1.338 0.000 2.381 42 D HA -0.249 4.329 4.640 -0.104 0.000 0.212 42 D C 0.216 176.289 176.300 -0.378 0.000 0.988 42 D CA 1.275 54.815 54.000 -0.768 0.000 0.942 42 D CB -0.386 39.885 40.800 -0.883 0.000 0.882 42 D HN 0.528 nan 8.370 nan 0.000 0.480 43 R N 0.478 120.805 120.500 -0.289 0.000 3.570 43 R HA 0.146 4.424 4.340 -0.104 0.000 0.233 43 R C 0.881 177.119 176.300 -0.104 0.000 1.492 43 R CA -0.581 55.423 56.100 -0.160 0.000 1.504 43 R CB 0.542 30.767 30.300 -0.124 0.000 1.314 43 R HN 0.132 nan 8.270 nan 0.000 0.687 44 L N 1.133 122.296 121.223 -0.100 0.000 2.068 44 L HA -0.040 4.238 4.340 -0.104 0.000 0.204 44 L C 1.779 178.623 176.870 -0.042 0.000 1.076 44 L CA 1.894 56.694 54.840 -0.067 0.000 0.753 44 L CB -0.209 41.812 42.059 -0.065 0.000 0.910 44 L HN 0.362 nan 8.230 nan 0.000 0.439 45 R N -0.984 119.492 120.500 -0.039 0.000 2.148 45 R HA -0.084 4.194 4.340 -0.104 0.000 0.223 45 R C 2.074 178.361 176.300 -0.021 0.000 1.088 45 R CA 0.414 56.498 56.100 -0.026 0.000 0.985 45 R CB -0.386 29.900 30.300 -0.022 0.000 0.880 45 R HN 0.173 nan 8.270 nan 0.000 0.451 46 L N 0.563 121.769 121.223 -0.028 0.000 1.991 46 L HA -0.301 3.977 4.340 -0.104 0.000 0.221 46 L C 1.777 178.641 176.870 -0.009 0.000 1.079 46 L CA 1.586 56.413 54.840 -0.022 0.000 0.778 46 L CB -0.333 41.706 42.059 -0.032 0.000 0.893 46 L HN 0.159 nan 8.230 nan 0.000 0.437 47 I N -0.699 119.864 120.570 -0.011 0.000 2.194 47 I HA -0.326 3.782 4.170 -0.104 0.000 0.246 47 I C 2.571 178.696 176.117 0.014 0.000 1.093 47 I CA 1.521 62.825 61.300 0.007 0.000 1.355 47 I CB -1.691 36.311 38.000 0.002 0.000 1.046 47 I HN 0.490 nan 8.210 nan 0.000 0.413 48 Q N 0.672 120.473 119.800 0.002 0.000 2.084 48 Q HA -0.166 4.112 4.340 -0.104 0.000 0.202 48 Q C 2.401 178.410 176.000 0.014 0.000 0.978 48 Q CA 1.286 57.093 55.803 0.005 0.000 0.844 48 Q CB -0.347 28.390 28.738 -0.002 0.000 0.898 48 Q HN 0.571 nan 8.270 nan 0.000 0.426 49 R N 0.367 120.875 120.500 0.012 0.000 2.083 49 R HA -0.115 4.163 4.340 -0.104 0.000 0.237 49 R C 2.419 178.743 176.300 0.040 0.000 1.137 49 R CA 1.378 57.488 56.100 0.017 0.000 0.951 49 R CB -0.404 29.900 30.300 0.006 0.000 0.851 49 R HN 0.242 nan 8.270 nan 0.000 0.434 50 I N 0.397 120.997 120.570 0.051 0.000 2.226 50 I HA -0.223 3.885 4.170 -0.104 0.000 0.245 50 I C 2.531 178.769 176.117 0.202 0.000 1.100 50 I CA 1.902 63.264 61.300 0.105 0.000 1.374 50 I CB -1.747 36.307 38.000 0.090 0.000 1.057 50 I HN 0.270 nan 8.210 nan 0.000 0.413 51 T N -0.898 113.724 114.554 0.114 0.000 3.088 51 T HA -0.061 4.227 4.350 -0.104 0.000 0.259 51 T C 1.381 176.095 174.700 0.024 0.000 1.122 51 T CA 0.586 62.716 62.100 0.051 0.000 1.095 51 T CB -0.213 68.655 68.868 0.000 0.000 0.930 51 T HN 0.147 nan 8.240 nan 0.000 0.508 52 D N 2.141 122.566 120.400 0.041 0.000 2.182 52 D HA -0.093 4.485 4.640 -0.104 0.000 0.201 52 D C 2.214 178.540 176.300 0.044 0.000 0.986 52 D CA 0.871 54.888 54.000 0.029 0.000 0.847 52 D CB -0.195 40.620 40.800 0.026 0.000 0.942 52 D HN 0.669 nan 8.370 nan 0.000 0.467 53 R N 0.440 120.999 120.500 0.098 0.000 2.319 53 R HA 0.102 4.379 4.340 -0.104 0.000 0.204 53 R C 0.469 176.829 176.300 0.101 0.000 0.954 53 R CA -0.070 56.106 56.100 0.127 0.000 1.066 53 R CB -0.491 29.914 30.300 0.176 0.000 0.991 53 R HN 0.137 nan 8.270 nan 0.000 0.486 54 L N 1.919 123.132 121.223 -0.017 0.000 2.397 54 L HA 0.189 4.467 4.340 -0.104 0.000 0.271 54 L C -1.247 175.593 176.870 -0.051 0.000 1.148 54 L CA -2.035 52.732 54.840 -0.121 0.000 0.825 54 L CB 0.633 42.559 42.059 -0.221 0.000 1.117 54 L HN -0.135 nan 8.230 nan 0.000 0.456 55 P HA -0.226 nan 4.420 nan 0.000 0.205 55 P C -0.131 177.155 177.300 -0.023 0.000 1.046 55 P CA 1.245 64.332 63.100 -0.022 0.000 0.968 55 P CB 0.017 31.705 31.700 -0.021 0.000 0.753 56 A N -0.449 122.352 122.820 -0.031 0.000 2.425 56 A HA 0.146 4.403 4.320 -0.104 0.000 0.249 56 A C 0.374 177.938 177.584 -0.033 0.000 1.084 56 A CA -0.242 51.779 52.037 -0.027 0.000 0.781 56 A CB -0.333 18.652 19.000 -0.024 0.000 1.019 56 A HN 0.083 nan 8.150 nan 0.000 0.490 57 K N -0.032 120.354 120.400 -0.023 0.000 2.402 57 K HA 0.372 4.630 4.320 -0.104 0.000 0.265 57 K C 0.084 176.667 176.600 -0.029 0.000 0.978 57 K CA 0.951 57.224 56.287 -0.023 0.000 0.913 57 K CB 0.333 32.824 32.500 -0.014 0.000 0.954 57 K HN 0.953 nan 8.250 nan 0.000 0.511 58 A N 1.429 124.232 122.820 -0.029 0.000 2.605 58 A HA 0.480 4.738 4.320 -0.104 0.000 0.294 58 A C -2.752 174.819 177.584 -0.022 0.000 1.062 58 A CA -1.353 50.668 52.037 -0.027 0.000 0.682 58 A CB 0.885 19.861 19.000 -0.039 0.000 1.278 58 A HN 0.465 nan 8.150 nan 0.000 0.410 59 P HA 0.500 nan 4.420 nan 0.000 0.272 59 P C -0.908 176.383 177.300 -0.015 0.000 1.240 59 P CA -0.363 62.730 63.100 -0.013 0.000 0.791 59 P CB 0.633 32.327 31.700 -0.009 0.000 0.978 60 L N 1.718 122.934 121.223 -0.011 0.000 2.464 60 L HA 0.501 4.779 4.340 -0.104 0.000 0.266 60 L C -1.692 175.173 176.870 -0.009 0.000 0.965 60 L CA -0.809 54.024 54.840 -0.012 0.000 0.833 60 L CB 1.387 43.439 42.059 -0.012 0.000 1.296 60 L HN 0.279 nan 8.230 nan 0.000 0.405 61 L N 3.257 124.474 121.223 -0.010 0.000 2.362 61 L HA 0.525 4.803 4.340 -0.104 0.000 0.271 61 L C 0.051 176.907 176.870 -0.023 0.000 1.002 61 L CA -0.679 54.157 54.840 -0.007 0.000 0.818 61 L CB 2.123 44.181 42.059 -0.001 0.000 1.298 61 L HN 0.623 nan 8.230 nan 0.000 0.420 62 E N 2.241 122.424 120.200 -0.028 0.000 2.437 62 E HA 0.259 4.547 4.350 -0.104 0.000 0.263 62 E C -1.160 175.326 176.600 -0.189 0.000 1.030 62 E CA -0.050 56.298 56.400 -0.087 0.000 0.934 62 E CB 0.851 30.520 29.700 -0.052 0.000 0.943 62 E HN 0.445 nan 8.360 nan 0.000 0.444 63 L N 4.507 125.579 121.223 -0.253 0.000 2.847 63 L HA 0.194 4.472 4.340 -0.104 0.000 0.243 63 L C -1.926 174.856 176.870 -0.148 0.000 0.978 63 L CA -0.369 54.304 54.840 -0.279 0.000 1.030 63 L CB 1.307 43.299 42.059 -0.112 0.000 1.351 63 L HN 0.429 nan 8.230 nan 0.000 0.512 64 D N 2.812 123.094 120.400 -0.197 0.000 2.274 64 D HA 0.350 4.928 4.640 -0.104 0.000 0.239 64 D C 1.074 177.339 176.300 -0.058 0.000 1.104 64 D CA 0.033 54.008 54.000 -0.041 0.000 0.840 64 D CB 1.973 42.930 40.800 0.262 0.000 1.100 64 D HN 0.399 nan 8.370 nan 0.000 0.477 65 V N 1.719 121.543 119.914 -0.150 0.000 3.573 65 V HA 0.002 4.060 4.120 -0.104 0.000 0.270 65 V C 1.415 177.493 176.094 -0.026 0.000 1.221 65 V CA 0.637 62.889 62.300 -0.079 0.000 1.163 65 V CB -0.533 31.212 31.823 -0.129 0.000 0.847 65 V HN 0.509 nan 8.190 nan 0.000 0.468 66 Q N 1.376 121.197 119.800 0.035 0.000 2.398 66 Q HA 0.122 4.400 4.340 -0.104 0.000 0.204 66 Q C 0.685 176.820 176.000 0.226 0.000 0.932 66 Q CA 0.397 56.343 55.803 0.237 0.000 0.916 66 Q CB 0.120 28.973 28.738 0.192 0.000 1.024 66 Q HN 0.829 nan 8.270 nan 0.000 0.504 67 N N 0.782 119.602 118.700 0.200 0.000 2.425 67 N HA 0.050 4.728 4.740 -0.104 0.000 0.268 67 N C 0.034 175.641 175.510 0.161 0.000 0.991 67 N CA -0.085 53.079 53.050 0.190 0.000 0.931 67 N CB 1.001 39.704 38.487 0.360 0.000 1.130 67 N HN -0.113 nan 8.380 nan 0.000 0.493 68 E N 1.792 122.050 120.200 0.097 0.000 2.152 68 E HA -0.136 4.152 4.350 -0.104 0.000 0.192 68 E C 0.807 177.431 176.600 0.040 0.000 0.983 68 E CA 1.047 57.495 56.400 0.080 0.000 0.818 68 E CB 0.201 29.938 29.700 0.062 0.000 0.758 68 E HN 0.673 nan 8.360 nan 0.000 0.467 69 E N -0.172 120.009 120.200 -0.033 0.000 2.333 69 E HA -0.174 4.114 4.350 -0.104 0.000 0.198 69 E C 1.516 178.060 176.600 -0.093 0.000 1.007 69 E CA 0.690 57.034 56.400 -0.093 0.000 0.845 69 E CB -0.033 29.573 29.700 -0.157 0.000 0.766 69 E HN 0.464 nan 8.360 nan 0.000 0.507 70 H N 0.042 119.133 119.070 0.034 0.000 2.384 70 H HA 0.001 4.495 4.556 -0.105 0.000 0.300 70 H C 2.189 177.532 175.328 0.024 0.000 1.057 70 H CA 0.458 56.525 56.048 0.031 0.000 1.370 70 H CB 0.061 29.847 29.762 0.041 0.000 1.417 70 H HN 0.079 nan 8.280 nan 0.000 0.527 71 L N 1.141 122.471 121.223 0.178 0.000 1.970 71 L HA -0.113 4.165 4.340 -0.104 0.000 0.212 71 L C 2.791 179.698 176.870 0.061 0.000 1.071 71 L CA 1.757 56.655 54.840 0.096 0.000 0.751 71 L CB -1.563 40.551 42.059 0.091 0.000 0.889 71 L HN 0.177 nan 8.230 nan 0.000 0.432 72 A N -0.637 122.215 122.820 0.053 0.000 1.929 72 A HA -0.322 3.936 4.320 -0.104 0.000 0.221 72 A C 2.517 180.119 177.584 0.030 0.000 1.211 72 A CA 2.851 54.908 52.037 0.033 0.000 0.657 72 A CB -0.967 18.047 19.000 0.023 0.000 0.827 72 A HN 0.555 nan 8.150 nan 0.000 0.462 73 S N -1.491 114.233 115.700 0.041 0.000 2.558 73 S HA 0.154 4.562 4.470 -0.104 0.000 0.217 73 S C 1.713 176.337 174.600 0.040 0.000 0.975 73 S CA 0.668 58.890 58.200 0.037 0.000 0.912 73 S CB -0.234 62.991 63.200 0.041 0.000 0.776 73 S HN 0.526 nan 8.310 nan 0.000 0.526 74 L N 0.730 121.978 121.223 0.042 0.000 2.127 74 L HA 0.222 4.500 4.340 -0.104 0.000 0.203 74 L C 2.701 179.579 176.870 0.014 0.000 1.080 74 L CA 1.332 56.193 54.840 0.035 0.000 0.768 74 L CB -0.952 41.127 42.059 0.033 0.000 0.924 74 L HN 0.468 nan 8.230 nan 0.000 0.444 75 A N 0.175 122.998 122.820 0.005 0.000 1.933 75 A HA -0.106 4.151 4.320 -0.104 0.000 0.218 75 A C 2.270 179.855 177.584 0.002 0.000 1.175 75 A CA 1.428 53.462 52.037 -0.005 0.000 0.628 75 A CB -1.343 17.650 19.000 -0.012 0.000 0.814 75 A HN 0.531 nan 8.150 nan 0.000 0.444 76 G N 0.122 108.927 108.800 0.008 0.000 2.599 76 G HA2 -0.342 3.556 3.960 -0.104 0.000 0.219 76 G HA3 -0.342 3.556 3.960 -0.104 0.000 0.219 76 G C 1.729 176.635 174.900 0.010 0.000 1.193 76 G CA 1.221 46.327 45.100 0.010 0.000 0.778 76 G HN 0.618 nan 8.290 nan 0.000 0.589 77 R N -0.410 120.099 120.500 0.015 0.000 2.189 77 R HA 0.124 4.402 4.340 -0.104 0.000 0.218 77 R C 2.547 178.851 176.300 0.008 0.000 1.074 77 R CA 0.695 56.804 56.100 0.015 0.000 0.991 77 R CB -0.252 30.063 30.300 0.025 0.000 0.883 77 R HN 0.354 nan 8.270 nan 0.000 0.457 78 V N 0.313 120.229 119.914 0.004 0.000 2.331 78 V HA -0.169 3.889 4.120 -0.104 0.000 0.242 78 V C 2.082 178.174 176.094 -0.003 0.000 1.034 78 V CA 1.898 64.196 62.300 -0.003 0.000 1.027 78 V CB -0.376 31.442 31.823 -0.009 0.000 0.667 78 V HN 0.296 nan 8.190 nan 0.000 0.457 79 T N -0.220 114.333 114.554 -0.003 0.000 2.624 79 T HA -0.360 3.928 4.350 -0.104 0.000 0.266 79 T C 1.854 176.554 174.700 0.000 0.000 1.050 79 T CA 2.344 64.443 62.100 -0.001 0.000 1.163 79 T CB -0.372 68.497 68.868 0.001 0.000 0.861 79 T HN 0.574 nan 8.240 nan 0.000 0.443 80 E N 0.513 120.714 120.200 0.002 0.000 2.085 80 E HA -0.160 4.128 4.350 -0.104 0.000 0.194 80 E C 2.207 178.807 176.600 0.001 0.000 0.994 80 E CA 1.246 57.648 56.400 0.003 0.000 0.801 80 E CB -0.181 29.522 29.700 0.005 0.000 0.743 80 E HN 0.525 nan 8.360 nan 0.000 0.453 81 A N 0.294 123.114 122.820 0.000 0.000 2.208 81 A HA -0.001 4.257 4.320 -0.104 0.000 0.209 81 A C 1.633 179.215 177.584 -0.003 0.000 1.161 81 A CA 0.520 52.556 52.037 -0.002 0.000 0.782 81 A CB -0.156 18.842 19.000 -0.002 0.000 0.816 81 A HN 0.353 nan 8.150 nan 0.000 0.477 82 I N -4.769 115.799 120.570 -0.003 0.000 4.081 82 I HA 0.561 4.668 4.170 -0.104 0.000 0.333 82 I C 0.702 176.817 176.117 -0.002 0.000 1.413 82 I CA -0.062 61.236 61.300 -0.004 0.000 1.110 82 I CB -0.067 37.930 38.000 -0.006 0.000 1.082 82 I HN 0.267 nan 8.210 nan 0.000 0.402 83 G N 1.754 110.553 108.800 -0.001 0.000 3.402 83 G HA2 0.281 4.178 3.960 -0.104 0.000 0.686 83 G HA3 0.281 4.178 3.960 -0.104 0.000 0.686 83 G C 0.145 175.046 174.900 0.001 0.000 0.983 83 G CA -0.618 44.482 45.100 -0.000 0.000 0.821 83 G HN 0.993 nan 8.290 nan 0.000 0.500 84 A N 1.631 124.452 122.820 0.002 0.000 2.617 84 A HA 0.492 4.750 4.320 -0.104 0.000 0.232 84 A C 2.318 179.903 177.584 0.003 0.000 1.027 84 A CA 2.311 54.350 52.037 0.003 0.000 0.806 84 A CB -0.047 18.955 19.000 0.003 0.000 0.908 84 A HN 2.931 nan 8.150 nan 0.000 0.484 85 G N 1.296 110.099 108.800 0.004 0.000 2.379 85 G HA2 -0.246 3.652 3.960 -0.104 0.000 0.297 85 G HA3 -0.246 3.652 3.960 -0.104 0.000 0.297 85 G C -0.059 174.844 174.900 0.004 0.000 1.004 85 G CA 0.892 45.995 45.100 0.005 0.000 0.921 85 G HN 1.168 nan 8.290 nan 0.000 0.511 86 N N -0.711 117.991 118.700 0.002 0.000 2.336 86 N HA 0.586 5.264 4.740 -0.104 0.000 0.290 86 N C -0.325 175.185 175.510 -0.001 0.000 1.058 86 N CA -0.576 52.474 53.050 0.001 0.000 0.865 86 N CB 1.634 40.121 38.487 -0.000 0.000 1.581 86 N HN 0.283 nan 8.380 nan 0.000 0.480 87 K N 0.929 121.328 120.400 -0.001 0.000 2.349 87 K HA 0.569 4.826 4.320 -0.104 0.000 0.243 87 K C -0.886 175.709 176.600 -0.009 0.000 1.058 87 K CA -0.821 55.463 56.287 -0.005 0.000 0.871 87 K CB 1.855 34.355 32.500 0.000 0.000 1.337 87 K HN 0.283 nan 8.250 nan 0.000 0.469 88 L N 1.831 123.045 121.223 -0.017 0.000 2.275 88 L HA 0.192 4.470 4.340 -0.104 0.000 0.288 88 L C -0.110 176.748 176.870 -0.019 0.000 1.046 88 L CA 0.012 54.840 54.840 -0.020 0.000 0.805 88 L CB 1.244 43.284 42.059 -0.032 0.000 1.193 88 L HN 0.710 nan 8.230 nan 0.000 0.426 89 D N 1.349 121.742 120.400 -0.012 0.000 2.333 89 D HA 0.125 4.703 4.640 -0.104 0.000 0.208 89 D C 0.672 176.966 176.300 -0.010 0.000 0.984 89 D CA 0.195 54.189 54.000 -0.010 0.000 0.873 89 D CB 0.457 41.254 40.800 -0.005 0.000 0.935 89 D HN 0.558 nan 8.370 nan 0.000 0.521 90 G N -0.285 108.509 108.800 -0.010 0.000 2.659 90 G HA2 0.571 4.469 3.960 -0.104 0.000 0.296 90 G HA3 0.571 4.469 3.960 -0.104 0.000 0.296 90 G C -1.500 173.395 174.900 -0.009 0.000 1.369 90 G CA -0.551 44.547 45.100 -0.004 0.000 0.937 90 G HN -0.013 nan 8.290 nan 0.000 0.485 91 V N 0.512 120.424 119.914 -0.004 0.000 2.733 91 V HA 0.578 4.636 4.120 -0.104 0.000 0.306 91 V C -0.703 175.414 176.094 0.039 0.000 1.084 91 V CA -0.707 61.591 62.300 -0.003 0.000 0.905 91 V CB 1.992 33.790 31.823 -0.043 0.000 1.010 91 V HN 0.653 nan 8.190 nan 0.000 0.424 92 V N 4.014 123.965 119.914 0.061 0.000 2.443 92 V HA 0.410 4.468 4.120 -0.104 0.000 0.293 92 V C -0.472 175.720 176.094 0.164 0.000 1.021 92 V CA -0.580 61.787 62.300 0.112 0.000 0.848 92 V CB 1.523 33.393 31.823 0.078 0.000 0.998 92 V HN 0.946 nan 8.190 nan 0.000 0.424 93 H N 4.144 123.284 119.070 0.116 0.000 2.640 93 H HA 0.407 4.902 4.556 -0.103 0.000 0.297 93 H C -0.261 175.130 175.328 0.105 0.000 1.073 93 H CA -0.010 56.111 56.048 0.120 0.000 1.305 93 H CB 1.699 31.603 29.762 0.237 0.000 1.404 93 H HN 0.607 nan 8.280 nan 0.000 0.459 94 S N 7.215 122.929 115.700 0.024 0.000 2.143 94 S HA 0.394 4.802 4.470 -0.104 0.000 0.188 94 S C -0.526 174.026 174.600 -0.081 0.000 1.431 94 S CA -0.644 57.570 58.200 0.023 0.000 1.253 94 S CB -0.909 62.323 63.200 0.053 0.000 1.137 94 S HN 0.584 nan 8.310 nan 0.000 0.457 95 I N 1.536 121.959 120.570 -0.246 0.000 2.646 95 I HA 0.788 4.896 4.170 -0.104 0.000 0.299 95 I C 0.216 176.266 176.117 -0.112 0.000 1.036 95 I CA -0.635 60.496 61.300 -0.282 0.000 1.074 95 I CB 2.384 40.031 38.000 -0.589 0.000 1.258 95 I HN 0.570 nan 8.210 nan 0.000 0.430 96 G N 4.874 113.664 108.800 -0.016 0.000 2.503 96 G HA2 0.521 4.419 3.960 -0.104 0.000 0.305 96 G HA3 0.521 4.419 3.960 -0.104 0.000 0.305 96 G C -2.111 172.895 174.900 0.177 0.000 1.575 96 G CA -0.423 44.725 45.100 0.080 0.000 0.890 96 G HN 0.393 nan 8.290 nan 0.000 0.612 97 F N 2.014 121.948 119.950 -0.027 0.000 2.672 97 F HA 0.836 5.300 4.527 -0.104 0.000 0.311 97 F C -1.517 174.268 175.800 -0.025 0.000 1.113 97 F CA -1.169 56.815 58.000 -0.027 0.000 0.996 97 F CB 2.493 41.464 39.000 -0.048 0.000 1.286 97 F HN 0.628 nan 8.300 nan 0.000 0.441 98 M N 7.701 126.705 119.600 -0.993 0.000 2.206 98 M HA 0.531 4.949 4.480 -0.104 0.000 0.272 98 M C -2.830 172.951 176.300 -0.866 0.000 1.012 98 M CA -2.162 52.706 55.300 -0.719 0.000 0.986 98 M CB 1.705 34.094 32.600 -0.351 0.000 1.740 98 M HN 0.267 nan 8.290 nan 0.000 0.472 99 P HA 0.022 nan 4.420 nan 0.000 0.269 99 P C 0.075 177.231 177.300 -0.240 0.000 1.205 99 P CA 0.023 62.905 63.100 -0.364 0.000 0.780 99 P CB 0.586 32.196 31.700 -0.149 0.000 0.858 100 Q N 0.353 120.078 119.800 -0.125 0.000 2.369 100 Q HA -0.083 4.195 4.340 -0.104 0.000 0.206 100 Q C 1.807 177.780 176.000 -0.046 0.000 0.963 100 Q CA 1.357 57.116 55.803 -0.073 0.000 0.894 100 Q CB -0.692 28.032 28.738 -0.024 0.000 0.965 100 Q HN 0.472 nan 8.270 nan 0.000 0.475 101 T N -0.357 114.161 114.554 -0.060 0.000 2.822 101 T HA -0.142 4.146 4.350 -0.104 0.000 0.270 101 T C 1.406 176.069 174.700 -0.061 0.000 1.064 101 T CA 1.394 63.458 62.100 -0.060 0.000 1.131 101 T CB -0.179 68.634 68.868 -0.091 0.000 0.858 101 T HN 0.511 nan 8.240 nan 0.000 0.483 102 G N -0.403 108.346 108.800 -0.085 0.000 2.813 102 G HA2 0.344 4.242 3.960 -0.104 0.000 0.209 102 G HA3 0.344 4.242 3.960 -0.104 0.000 0.209 102 G C 0.385 175.357 174.900 0.120 0.000 1.150 102 G CA 0.059 45.159 45.100 0.000 0.000 0.785 102 G HN 0.388 nan 8.290 nan 0.000 0.535 103 M N -2.531 117.102 119.600 0.056 0.000 2.843 103 M HA 0.508 4.926 4.480 -0.104 0.000 0.273 103 M C 1.107 177.447 176.300 0.068 0.000 1.286 103 M CA -0.168 55.170 55.300 0.062 0.000 0.807 103 M CB 1.481 34.079 32.600 -0.003 0.000 1.684 103 M HN 0.238 nan 8.290 nan 0.000 0.458 104 G N 0.874 109.718 108.800 0.074 0.000 2.672 104 G HA2 -0.307 3.591 3.960 -0.104 0.000 0.324 104 G HA3 -0.307 3.591 3.960 -0.104 0.000 0.324 104 G C 0.533 175.480 174.900 0.078 0.000 1.286 104 G CA 0.815 45.958 45.100 0.071 0.000 1.004 104 G HN 0.733 nan 8.290 nan 0.000 0.548 105 I N 1.528 122.135 120.570 0.063 0.000 3.030 105 I HA 0.050 4.158 4.170 -0.104 0.000 0.270 105 I C 1.061 177.217 176.117 0.066 0.000 1.211 105 I CA 0.118 61.453 61.300 0.059 0.000 1.479 105 I CB -0.415 37.613 38.000 0.046 0.000 1.105 105 I HN 0.405 nan 8.210 nan 0.000 0.447 106 N N 2.757 121.497 118.700 0.067 0.000 2.294 106 N HA -0.030 4.648 4.740 -0.104 0.000 0.263 106 N C -2.392 173.181 175.510 0.105 0.000 1.281 106 N CA -0.528 52.565 53.050 0.071 0.000 0.846 106 N CB 0.281 38.801 38.487 0.055 0.000 1.061 106 N HN 0.006 nan 8.380 nan 0.000 0.478 107 P HA -0.087 nan 4.420 nan 0.000 0.262 107 P C 0.399 177.818 177.300 0.198 0.000 1.182 107 P CA 0.061 63.245 63.100 0.139 0.000 0.761 107 P CB 0.314 32.097 31.700 0.137 0.000 0.795 108 F N 3.823 123.803 119.950 0.051 0.000 2.063 108 F HA -0.247 4.218 4.527 -0.104 0.000 0.298 108 F C 1.678 177.701 175.800 0.372 0.000 1.109 108 F CA 1.776 59.857 58.000 0.134 0.000 1.212 108 F CB -0.505 38.381 39.000 -0.191 0.000 0.973 108 F HN 0.149 nan 8.300 nan 0.000 0.480 109 F N 0.453 120.580 119.950 0.295 0.000 2.641 109 F HA -0.078 4.386 4.527 -0.104 0.000 0.298 109 F C 1.844 177.669 175.800 0.043 0.000 1.146 109 F CA 0.793 58.895 58.000 0.170 0.000 1.464 109 F CB -0.875 38.242 39.000 0.196 0.000 1.101 109 F HN 0.039 nan 8.300 nan 0.000 0.585 110 D N -0.274 120.248 120.400 0.204 0.000 2.340 110 D HA 0.178 4.756 4.640 -0.104 0.000 0.217 110 D C 0.842 177.119 176.300 -0.038 0.000 1.081 110 D CA 0.170 54.217 54.000 0.079 0.000 0.842 110 D CB 0.037 40.884 40.800 0.079 0.000 0.934 110 D HN 0.037 nan 8.370 nan 0.000 0.511 111 A N 2.292 125.024 122.820 -0.146 0.000 2.404 111 A HA 0.415 4.673 4.320 -0.104 0.000 0.273 111 A C -2.203 175.178 177.584 -0.338 0.000 1.144 111 A CA -0.956 50.889 52.037 -0.320 0.000 0.806 111 A CB 0.123 18.752 19.000 -0.619 0.000 1.080 111 A HN -0.106 nan 8.150 nan 0.000 0.509 112 P HA 0.055 nan 4.420 nan 0.000 0.271 112 P C 0.441 177.609 177.300 -0.220 0.000 1.216 112 P CA -0.156 62.842 63.100 -0.170 0.000 0.771 112 P CB 0.308 31.936 31.700 -0.119 0.000 0.864 113 Y N 3.514 123.669 120.300 -0.241 0.000 2.173 113 Y HA -0.329 4.158 4.550 -0.104 0.000 0.282 113 Y C 2.286 178.067 175.900 -0.199 0.000 1.192 113 Y CA 2.460 60.415 58.100 -0.243 0.000 1.176 113 Y CB -0.876 37.487 38.460 -0.161 0.000 0.969 113 Y HN 0.462 nan 8.280 nan 0.000 0.519 114 A N -0.776 121.920 122.820 -0.206 0.000 2.066 114 A HA -0.104 4.153 4.320 -0.104 0.000 0.218 114 A C 1.778 179.208 177.584 -0.256 0.000 1.157 114 A CA 1.613 53.515 52.037 -0.226 0.000 0.670 114 A CB -0.538 18.404 19.000 -0.097 0.000 0.804 114 A HN 0.498 nan 8.150 nan 0.000 0.453 115 D N -0.355 119.885 120.400 -0.267 0.000 2.110 115 D HA -0.064 4.514 4.640 -0.104 0.000 0.202 115 D C 2.062 178.167 176.300 -0.325 0.000 0.975 115 D CA 1.302 55.158 54.000 -0.240 0.000 0.839 115 D CB -0.401 40.259 40.800 -0.232 0.000 0.996 115 D HN 0.143 nan 8.370 nan 0.000 0.464 116 V N 0.918 120.533 119.914 -0.499 0.000 2.282 116 V HA -0.283 3.775 4.120 -0.104 0.000 0.249 116 V C 2.529 178.325 176.094 -0.496 0.000 1.057 116 V CA 2.134 64.109 62.300 -0.541 0.000 1.032 116 V CB -0.872 30.491 31.823 -0.766 0.000 0.645 116 V HN 0.272 nan 8.190 nan 0.000 0.447 117 S N -0.680 114.543 115.700 -0.795 0.000 2.400 117 S HA -0.289 4.119 4.470 -0.104 0.000 0.232 117 S C 2.120 176.594 174.600 -0.210 0.000 1.025 117 S CA 2.071 59.946 58.200 -0.541 0.000 0.993 117 S CB -0.331 62.518 63.200 -0.584 0.000 0.808 117 S HN 0.620 nan 8.310 nan 0.000 0.478 118 K N 0.185 120.487 120.400 -0.163 0.000 2.025 118 K HA -0.016 4.241 4.320 -0.104 0.000 0.207 118 K C 2.250 178.907 176.600 0.095 0.000 1.049 118 K CA 1.221 57.513 56.287 0.010 0.000 0.933 118 K CB -0.872 31.661 32.500 0.054 0.000 0.714 118 K HN 0.497 nan 8.250 nan 0.000 0.438 119 G N 1.068 109.873 108.800 0.008 0.000 2.422 119 G HA2 -0.182 3.716 3.960 -0.104 0.000 0.218 119 G HA3 -0.182 3.716 3.960 -0.104 0.000 0.218 119 G C 1.466 176.406 174.900 0.065 0.000 1.140 119 G CA 0.497 45.610 45.100 0.022 0.000 0.775 119 G HN 0.228 nan 8.290 nan 0.000 0.545 120 I N -0.755 119.849 120.570 0.056 0.000 2.406 120 I HA -0.093 4.015 4.170 -0.104 0.000 0.249 120 I C 2.409 178.633 176.117 0.178 0.000 1.122 120 I CA 0.678 62.044 61.300 0.110 0.000 1.431 120 I CB -0.367 37.693 38.000 0.100 0.000 1.087 120 I HN 0.241 nan 8.210 nan 0.000 0.424 121 H N 1.120 120.215 119.070 0.042 0.000 2.289 121 H HA -0.211 4.282 4.556 -0.104 0.000 0.294 121 H C 2.332 177.742 175.328 0.138 0.000 1.095 121 H CA 2.137 58.220 56.048 0.057 0.000 1.256 121 H CB 0.204 29.952 29.762 -0.024 0.000 1.359 121 H HN 0.262 nan 8.280 nan 0.000 0.487 122 I N -0.612 120.016 120.570 0.098 0.000 2.494 122 I HA -0.136 3.971 4.170 -0.104 0.000 0.250 122 I C 2.482 178.651 176.117 0.087 0.000 1.112 122 I CA 0.511 61.821 61.300 0.017 0.000 1.438 122 I CB 0.114 38.143 38.000 0.049 0.000 1.111 122 I HN 0.100 nan 8.210 nan 0.000 0.431 123 S N 0.372 116.153 115.700 0.135 0.000 2.425 123 S HA 0.116 4.523 4.470 -0.104 0.000 0.225 123 S C 1.799 176.522 174.600 0.205 0.000 1.024 123 S CA 1.098 59.399 58.200 0.167 0.000 0.951 123 S CB 0.170 63.441 63.200 0.117 0.000 0.796 123 S HN 0.503 nan 8.310 nan 0.000 0.498 124 A N -0.291 122.637 122.820 0.180 0.000 2.016 124 A HA 0.337 4.595 4.320 -0.104 0.000 0.202 124 A C 1.696 179.388 177.584 0.180 0.000 1.632 124 A CA 0.015 52.145 52.037 0.155 0.000 0.891 124 A CB -0.987 18.099 19.000 0.144 0.000 1.103 124 A HN 0.376 nan 8.150 nan 0.000 0.547 125 Y N 2.229 122.578 120.300 0.081 0.000 2.224 125 Y HA -0.229 4.261 4.550 -0.101 0.000 0.289 125 Y C 2.806 178.721 175.900 0.024 0.000 1.146 125 Y CA 2.176 60.314 58.100 0.063 0.000 1.182 125 Y CB -0.177 38.346 38.460 0.105 0.000 0.983 125 Y HN 0.410 nan 8.280 nan 0.000 0.524 126 S N -0.771 115.024 115.700 0.158 0.000 2.407 126 S HA -0.361 4.047 4.470 -0.104 0.000 0.235 126 S C 1.965 176.627 174.600 0.103 0.000 1.036 126 S CA 1.585 59.849 58.200 0.107 0.000 1.013 126 S CB -1.337 61.952 63.200 0.148 0.000 0.820 126 S HN 0.671 nan 8.310 nan 0.000 0.476 127 Y N 2.181 122.398 120.300 -0.139 0.000 2.242 127 Y HA 0.099 4.588 4.550 -0.100 0.000 0.291 127 Y C 2.566 178.320 175.900 -0.243 0.000 1.137 127 Y CA 0.761 58.615 58.100 -0.410 0.000 1.181 127 Y CB -0.916 37.215 38.460 -0.548 0.000 0.989 127 Y HN 0.398 nan 8.280 nan 0.000 0.527 128 A N -0.441 122.255 122.820 -0.208 0.000 1.840 128 A HA -0.148 4.110 4.320 -0.104 0.000 0.214 128 A C 2.500 179.895 177.584 -0.315 0.000 1.198 128 A CA 2.027 53.889 52.037 -0.292 0.000 0.608 128 A CB -1.518 17.286 19.000 -0.326 0.000 0.839 128 A HN 0.532 nan 8.150 nan 0.000 0.443 129 S N -0.118 115.346 115.700 -0.394 0.000 2.365 129 S HA -0.325 4.083 4.470 -0.104 0.000 0.225 129 S C 2.129 176.656 174.600 -0.123 0.000 1.039 129 S CA 2.164 60.235 58.200 -0.215 0.000 1.033 129 S CB -0.735 62.404 63.200 -0.101 0.000 0.887 129 S HN 0.546 nan 8.310 nan 0.000 0.447 130 M N 1.588 121.119 119.600 -0.115 0.000 2.149 130 M HA -0.049 4.369 4.480 -0.104 0.000 0.261 130 M C 2.270 178.458 176.300 -0.186 0.000 1.064 130 M CA 1.733 56.969 55.300 -0.107 0.000 1.102 130 M CB -0.550 32.029 32.600 -0.036 0.000 1.369 130 M HN 0.530 nan 8.290 nan 0.000 0.408 131 A N 0.330 122.979 122.820 -0.285 0.000 1.898 131 A HA -0.193 4.064 4.320 -0.104 0.000 0.216 131 A C 2.121 179.577 177.584 -0.213 0.000 1.181 131 A CA 1.897 53.760 52.037 -0.290 0.000 0.620 131 A CB -0.733 18.059 19.000 -0.347 0.000 0.819 131 A HN 0.619 nan 8.150 nan 0.000 0.442 132 K N -0.157 120.143 120.400 -0.166 0.000 2.044 132 K HA -0.187 4.071 4.320 -0.104 0.000 0.210 132 K C 2.055 178.598 176.600 -0.095 0.000 1.049 132 K CA 1.615 57.837 56.287 -0.108 0.000 0.927 132 K CB -0.334 32.119 32.500 -0.077 0.000 0.713 132 K HN 0.373 nan 8.250 nan 0.000 0.443 133 A N 0.543 123.311 122.820 -0.087 0.000 1.970 133 A HA 0.016 4.274 4.320 -0.104 0.000 0.216 133 A C 1.913 179.445 177.584 -0.086 0.000 1.170 133 A CA 0.892 52.892 52.037 -0.062 0.000 0.645 133 A CB -0.154 18.824 19.000 -0.036 0.000 0.816 133 A HN 0.335 nan 8.150 nan 0.000 0.447 134 L N -0.478 120.670 121.223 -0.125 0.000 2.585 134 L HA 0.110 4.388 4.340 -0.104 0.000 0.226 134 L C 1.794 178.545 176.870 -0.199 0.000 1.113 134 L CA -0.245 54.516 54.840 -0.132 0.000 0.876 134 L CB 0.091 42.079 42.059 -0.119 0.000 1.072 134 L HN 0.229 nan 8.230 nan 0.000 0.468 135 L N 0.771 121.820 121.223 -0.291 0.000 2.095 135 L HA 0.009 4.286 4.340 -0.104 0.000 0.204 135 L C -0.085 176.475 176.870 -0.518 0.000 1.080 135 L CA 1.743 56.258 54.840 -0.543 0.000 0.759 135 L CB -2.050 39.491 42.059 -0.862 0.000 0.914 135 L HN 0.078 nan 8.230 nan 0.000 0.439 136 P HA -0.169 nan 4.420 nan 0.000 0.217 136 P C 1.482 178.760 177.300 -0.036 0.000 1.148 136 P CA 1.447 64.518 63.100 -0.050 0.000 0.834 136 P CB -0.106 31.595 31.700 0.001 0.000 0.783 137 I N -6.347 114.181 120.570 -0.070 0.000 3.884 137 I HA 0.294 4.402 4.170 -0.104 0.000 0.330 137 I C 0.313 176.400 176.117 -0.049 0.000 1.451 137 I CA -0.034 61.242 61.300 -0.039 0.000 1.165 137 I CB -0.533 37.450 38.000 -0.029 0.000 1.097 137 I HN -0.152 nan 8.210 nan 0.000 0.404 138 M N 1.138 120.688 119.600 -0.083 0.000 2.613 138 M HA 0.372 4.790 4.480 -0.104 0.000 0.301 138 M C -0.384 175.915 176.300 -0.002 0.000 1.205 138 M CA -0.336 54.926 55.300 -0.063 0.000 0.950 138 M CB 1.770 34.301 32.600 -0.114 0.000 1.585 138 M HN 0.136 nan 8.290 nan 0.000 0.490 139 N N 0.014 118.718 118.700 0.006 0.000 2.238 139 N HA 0.522 5.200 4.740 -0.104 0.000 0.302 139 N C -2.697 172.830 175.510 0.029 0.000 1.072 139 N CA -1.675 51.389 53.050 0.022 0.000 0.792 139 N CB 2.376 40.865 38.487 0.005 0.000 1.425 139 N HN 0.231 nan 8.380 nan 0.000 0.478 140 P HA 0.133 nan 4.420 nan 0.000 0.269 140 P C 0.322 177.626 177.300 0.007 0.000 1.209 140 P CA 0.464 63.581 63.100 0.028 0.000 0.776 140 P CB 0.565 32.278 31.700 0.021 0.000 0.876 141 G N 0.938 109.741 108.800 0.004 0.000 2.155 141 G HA2 -0.162 3.736 3.960 -0.104 0.000 0.257 141 G HA3 -0.162 3.736 3.960 -0.104 0.000 0.257 141 G C 0.621 175.515 174.900 -0.011 0.000 0.983 141 G CA -0.037 45.056 45.100 -0.013 0.000 0.676 141 G HN 0.895 nan 8.290 nan 0.000 0.528 142 G N -1.053 107.746 108.800 -0.001 0.000 2.580 142 G HA2 0.610 4.507 3.960 -0.104 0.000 0.278 142 G HA3 0.610 4.507 3.960 -0.104 0.000 0.278 142 G C -0.096 174.803 174.900 -0.001 0.000 1.212 142 G CA 0.586 45.684 45.100 -0.004 0.000 0.939 142 G HN 1.153 nan 8.290 nan 0.000 0.513 143 S N -0.883 114.816 115.700 -0.001 0.000 2.677 143 S HA 0.506 4.914 4.470 -0.104 0.000 0.283 143 S C -0.774 173.831 174.600 0.009 0.000 1.159 143 S CA -0.569 57.638 58.200 0.011 0.000 1.001 143 S CB 0.584 63.798 63.200 0.023 0.000 1.032 143 S HN 0.408 nan 8.310 nan 0.000 0.487 144 I N 4.290 124.866 120.570 0.011 0.000 2.359 144 I HA 0.606 4.714 4.170 -0.104 0.000 0.294 144 I C -0.234 175.952 176.117 0.115 0.000 0.987 144 I CA -0.552 60.760 61.300 0.021 0.000 1.225 144 I CB 1.831 39.792 38.000 -0.064 0.000 1.366 144 I HN 0.401 nan 8.210 nan 0.000 0.466 145 V N 5.442 125.446 119.914 0.149 0.000 2.686 145 V HA 0.941 4.999 4.120 -0.104 0.000 0.306 145 V C -0.367 175.867 176.094 0.232 0.000 1.065 145 V CA -0.068 62.335 62.300 0.172 0.000 0.894 145 V CB 1.557 33.437 31.823 0.094 0.000 1.004 145 V HN 0.765 nan 8.190 nan 0.000 0.424 146 G N 5.536 114.436 108.800 0.166 0.000 2.537 146 G HA2 0.655 4.553 3.960 -0.104 0.000 0.323 146 G HA3 0.655 4.553 3.960 -0.104 0.000 0.323 146 G C -0.806 174.116 174.900 0.037 0.000 1.207 146 G CA -1.079 44.094 45.100 0.122 0.000 0.976 146 G HN 0.654 nan 8.290 nan 0.000 0.487 147 M N 1.238 120.900 119.600 0.104 0.000 2.209 147 M HA 0.396 4.814 4.480 -0.104 0.000 0.355 147 M C -1.028 175.300 176.300 0.045 0.000 1.171 147 M CA -0.781 54.561 55.300 0.071 0.000 1.069 147 M CB 1.269 33.931 32.600 0.105 0.000 1.622 147 M HN 0.585 nan 8.290 nan 0.000 0.459 148 D N 1.706 122.121 120.400 0.024 0.000 2.490 148 D HA 0.582 5.160 4.640 -0.104 0.000 0.232 148 D C -1.963 174.426 176.300 0.147 0.000 1.053 148 D CA -0.290 53.741 54.000 0.050 0.000 0.914 148 D CB 1.922 42.688 40.800 -0.058 0.000 1.431 148 D HN 0.461 nan 8.370 nan 0.000 0.483 149 F N 1.344 121.298 119.950 0.008 0.000 2.529 149 F HA 0.228 4.693 4.527 -0.104 0.000 0.320 149 F C -0.391 175.415 175.800 0.011 0.000 1.118 149 F CA -1.085 56.886 58.000 -0.049 0.000 0.915 149 F CB 1.543 40.420 39.000 -0.206 0.000 1.161 149 F HN 0.165 nan 8.300 nan 0.000 0.445 150 D N 8.005 128.176 120.400 -0.383 0.000 2.383 150 D HA 0.046 4.624 4.640 -0.104 0.000 0.275 150 D C -1.778 174.403 176.300 -0.200 0.000 1.344 150 D CA -1.627 52.244 54.000 -0.216 0.000 0.984 150 D CB 0.977 41.690 40.800 -0.144 0.000 1.104 150 D HN 0.236 nan 8.370 nan 0.000 0.524 151 P HA 0.010 nan 4.420 nan 0.000 0.261 151 P C 0.542 177.866 177.300 0.040 0.000 1.268 151 P CA 0.073 63.230 63.100 0.094 0.000 0.833 151 P CB 0.048 31.835 31.700 0.145 0.000 1.231 152 S N -0.125 115.576 115.700 0.002 0.000 2.650 152 S HA 0.091 4.499 4.470 -0.104 0.000 0.219 152 S C 0.790 175.375 174.600 -0.025 0.000 0.960 152 S CA -0.490 57.710 58.200 -0.001 0.000 0.925 152 S CB -0.652 62.552 63.200 0.007 0.000 0.775 152 S HN 0.323 nan 8.310 nan 0.000 0.525 153 R N -1.120 119.358 120.500 -0.037 0.000 2.716 153 R HA 0.765 5.043 4.340 -0.104 0.000 0.271 153 R C -0.889 175.385 176.300 -0.043 0.000 1.028 153 R CA -0.772 55.300 56.100 -0.048 0.000 0.883 153 R CB 0.493 30.752 30.300 -0.069 0.000 1.250 153 R HN 0.032 nan 8.270 nan 0.000 0.465 154 A N 2.468 125.250 122.820 -0.065 0.000 2.346 154 A HA 0.645 4.903 4.320 -0.104 0.000 0.252 154 A C 0.201 177.763 177.584 -0.036 0.000 1.089 154 A CA -0.092 51.903 52.037 -0.070 0.000 0.797 154 A CB 0.273 19.187 19.000 -0.143 0.000 1.047 154 A HN 0.866 nan 8.150 nan 0.000 0.494 155 M N -0.738 118.859 119.600 -0.005 0.000 2.643 155 M HA 0.567 4.985 4.480 -0.104 0.000 0.276 155 M C -3.121 173.211 176.300 0.054 0.000 1.200 155 M CA -1.677 53.648 55.300 0.042 0.000 0.863 155 M CB 0.988 33.661 32.600 0.121 0.000 1.711 155 M HN 0.292 nan 8.290 nan 0.000 0.492 156 P HA 0.436 nan 4.420 nan 0.000 0.268 156 P C 0.334 177.712 177.300 0.130 0.000 1.208 156 P CA 1.246 64.387 63.100 0.070 0.000 0.777 156 P CB 0.881 32.620 31.700 0.065 0.000 0.875 157 A N 1.193 124.086 122.820 0.122 0.000 1.347 157 A HA -0.364 3.894 4.320 -0.104 0.000 0.220 157 A C 1.739 179.447 177.584 0.206 0.000 0.455 157 A CA 1.411 53.536 52.037 0.147 0.000 1.100 157 A CB -2.664 16.421 19.000 0.141 0.000 1.467 157 A HN 0.493 nan 8.150 nan 0.000 0.721 158 Y N 1.657 122.015 120.300 0.096 0.000 2.193 158 Y HA -0.157 4.331 4.550 -0.104 0.000 0.285 158 Y C 1.680 177.654 175.900 0.123 0.000 1.166 158 Y CA 2.443 60.611 58.100 0.113 0.000 1.181 158 Y CB -0.361 38.217 38.460 0.196 0.000 0.976 158 Y HN 0.803 nan 8.280 nan 0.000 0.520 159 N N -2.339 116.454 118.700 0.155 0.000 1.758 159 N HA -0.372 4.306 4.740 -0.104 0.000 0.152 159 N C 0.625 176.164 175.510 0.048 0.000 0.558 159 N CA 2.320 55.450 53.050 0.133 0.000 1.229 159 N CB -1.841 36.806 38.487 0.266 0.000 1.337 159 N HN 0.480 nan 8.380 nan 0.000 0.432 160 W N -0.016 121.332 121.300 0.081 0.000 3.278 160 W HA 0.373 4.970 4.660 -0.104 0.000 0.308 160 W C 2.028 178.456 176.519 -0.152 0.000 1.253 160 W CA -0.235 57.118 57.345 0.013 0.000 1.759 160 W CB -0.094 29.310 29.460 -0.093 0.000 1.093 160 W HN 0.339 nan 8.180 nan 0.000 0.648 161 M N -0.092 119.381 119.600 -0.212 0.000 2.349 161 M HA -0.047 4.371 4.480 -0.104 0.000 0.266 161 M C 1.826 177.854 176.300 -0.454 0.000 1.076 161 M CA 1.733 56.728 55.300 -0.508 0.000 1.126 161 M CB -0.827 31.160 32.600 -1.021 0.000 1.392 161 M HN -0.228 nan 8.290 nan 0.000 0.440 162 T N -0.594 113.773 114.554 -0.311 0.000 2.708 162 T HA -0.097 4.191 4.350 -0.104 0.000 0.266 162 T C 1.826 176.592 174.700 0.111 0.000 1.037 162 T CA 1.751 63.938 62.100 0.145 0.000 1.146 162 T CB -0.516 68.478 68.868 0.211 0.000 0.865 162 T HN 0.223 nan 8.240 nan 0.000 0.435 163 V N 1.400 121.355 119.914 0.069 0.000 2.515 163 V HA -0.081 3.977 4.120 -0.104 0.000 0.250 163 V C 2.791 178.974 176.094 0.147 0.000 1.058 163 V CA 1.434 63.802 62.300 0.113 0.000 1.064 163 V CB -1.066 30.843 31.823 0.144 0.000 0.675 163 V HN 0.527 nan 8.190 nan 0.000 0.461 164 A N -0.196 122.701 122.820 0.129 0.000 1.855 164 A HA -0.143 4.114 4.320 -0.104 0.000 0.215 164 A C 2.264 179.918 177.584 0.117 0.000 1.191 164 A CA 1.370 53.479 52.037 0.119 0.000 0.613 164 A CB -0.447 18.602 19.000 0.081 0.000 0.829 164 A HN 0.359 nan 8.150 nan 0.000 0.442 165 K N 0.753 121.233 120.400 0.133 0.000 2.074 165 K HA -0.115 4.143 4.320 -0.104 0.000 0.209 165 K C 2.216 178.885 176.600 0.115 0.000 1.048 165 K CA 1.611 57.992 56.287 0.158 0.000 0.926 165 K CB -0.999 31.672 32.500 0.286 0.000 0.713 165 K HN 0.461 nan 8.250 nan 0.000 0.444 166 S N 1.004 116.774 115.700 0.117 0.000 2.387 166 S HA -0.169 4.238 4.470 -0.104 0.000 0.230 166 S C 2.070 176.725 174.600 0.093 0.000 1.035 166 S CA 1.356 59.612 58.200 0.093 0.000 1.014 166 S CB -0.251 63.001 63.200 0.086 0.000 0.836 166 S HN 0.495 nan 8.310 nan 0.000 0.466 167 A N 0.954 123.838 122.820 0.106 0.000 1.969 167 A HA 0.096 4.353 4.320 -0.104 0.000 0.218 167 A C 2.086 179.723 177.584 0.087 0.000 1.169 167 A CA 0.826 52.928 52.037 0.109 0.000 0.635 167 A CB -0.536 18.543 19.000 0.131 0.000 0.810 167 A HN 0.451 nan 8.150 nan 0.000 0.445 168 L N -0.615 120.644 121.223 0.060 0.000 2.027 168 L HA -0.168 4.110 4.340 -0.104 0.000 0.206 168 L C 2.545 179.396 176.870 -0.032 0.000 1.074 168 L CA 1.680 56.516 54.840 -0.007 0.000 0.745 168 L CB -0.475 41.551 42.059 -0.056 0.000 0.898 168 L HN 0.510 nan 8.230 nan 0.000 0.433 169 E N -0.928 119.267 120.200 -0.008 0.000 2.130 169 E HA -0.265 4.023 4.350 -0.104 0.000 0.196 169 E C 2.228 178.848 176.600 0.034 0.000 0.998 169 E CA 1.609 58.001 56.400 -0.014 0.000 0.806 169 E CB -0.025 29.680 29.700 0.009 0.000 0.738 169 E HN 0.316 nan 8.360 nan 0.000 0.459 170 S N -0.337 115.413 115.700 0.084 0.000 2.377 170 S HA -0.074 4.334 4.470 -0.104 0.000 0.223 170 S C 2.050 176.800 174.600 0.250 0.000 1.030 170 S CA 0.373 58.673 58.200 0.167 0.000 0.970 170 S CB 0.082 63.391 63.200 0.182 0.000 0.830 170 S HN 0.050 nan 8.310 nan 0.000 0.473 171 V N 2.947 122.961 119.914 0.167 0.000 2.332 171 V HA -0.214 3.844 4.120 -0.104 0.000 0.248 171 V C 2.239 178.465 176.094 0.220 0.000 1.055 171 V CA 2.220 64.633 62.300 0.188 0.000 1.038 171 V CB -1.055 30.839 31.823 0.118 0.000 0.651 171 V HN 0.724 nan 8.190 nan 0.000 0.450 172 N N 0.105 118.870 118.700 0.108 0.000 2.289 172 N HA -0.195 4.483 4.740 -0.104 0.000 0.184 172 N C 1.851 177.429 175.510 0.115 0.000 1.016 172 N CA 1.341 54.454 53.050 0.106 0.000 0.872 172 N CB -0.146 38.289 38.487 -0.087 0.000 0.973 172 N HN 0.438 nan 8.380 nan 0.000 0.433 173 R N -0.858 119.692 120.500 0.083 0.000 2.057 173 R HA 0.014 4.292 4.340 -0.104 0.000 0.229 173 R C 1.799 178.054 176.300 -0.074 0.000 1.136 173 R CA 1.670 57.747 56.100 -0.038 0.000 0.952 173 R CB -0.532 29.683 30.300 -0.141 0.000 0.848 173 R HN 0.231 nan 8.270 nan 0.000 0.430 174 F N 0.409 120.383 119.950 0.041 0.000 2.126 174 F HA -0.243 4.220 4.527 -0.107 0.000 0.299 174 F C 2.356 178.177 175.800 0.036 0.000 1.096 174 F CA 1.176 59.198 58.000 0.037 0.000 1.255 174 F CB -0.513 38.509 39.000 0.036 0.000 0.997 174 F HN -0.185 nan 8.300 nan 0.000 0.479 175 V N -0.134 119.915 119.914 0.225 0.000 2.407 175 V HA -0.319 3.739 4.120 -0.104 0.000 0.248 175 V C 2.540 178.685 176.094 0.085 0.000 1.055 175 V CA 1.646 64.020 62.300 0.124 0.000 1.049 175 V CB -1.443 30.461 31.823 0.135 0.000 0.662 175 V HN 0.382 nan 8.190 nan 0.000 0.455 176 A N 1.000 123.869 122.820 0.081 0.000 1.858 176 A HA -0.278 3.979 4.320 -0.104 0.000 0.216 176 A C 2.427 180.034 177.584 0.037 0.000 1.190 176 A CA 2.177 54.242 52.037 0.047 0.000 0.617 176 A CB -0.656 18.359 19.000 0.025 0.000 0.827 176 A HN 0.576 nan 8.150 nan 0.000 0.443 177 R N -0.534 119.976 120.500 0.016 0.000 2.139 177 R HA -0.189 4.089 4.340 -0.104 0.000 0.243 177 R C 1.625 177.964 176.300 0.065 0.000 1.145 177 R CA 1.885 57.993 56.100 0.014 0.000 0.976 177 R CB -0.275 29.990 30.300 -0.060 0.000 0.866 177 R HN 0.517 nan 8.270 nan 0.000 0.449 178 E N 0.723 120.980 120.200 0.095 0.000 2.021 178 E HA -0.058 4.230 4.350 -0.104 0.000 0.189 178 E C 2.079 178.783 176.600 0.173 0.000 0.980 178 E CA 1.149 57.623 56.400 0.123 0.000 0.803 178 E CB -0.436 29.333 29.700 0.114 0.000 0.766 178 E HN 0.479 nan 8.360 nan 0.000 0.449 179 A N 1.328 124.225 122.820 0.130 0.000 2.084 179 A HA -0.125 4.133 4.320 -0.104 0.000 0.221 179 A C 2.325 180.016 177.584 0.178 0.000 1.161 179 A CA 1.815 53.937 52.037 0.142 0.000 0.653 179 A CB -0.971 18.045 19.000 0.027 0.000 0.802 179 A HN 0.317 nan 8.150 nan 0.000 0.457 180 G N -0.520 108.349 108.800 0.116 0.000 2.484 180 G HA2 -0.130 3.768 3.960 -0.104 0.000 0.218 180 G HA3 -0.130 3.768 3.960 -0.104 0.000 0.218 180 G C 1.521 176.461 174.900 0.067 0.000 1.130 180 G CA 0.831 45.977 45.100 0.076 0.000 0.784 180 G HN 0.597 nan 8.290 nan 0.000 0.543 181 K N -0.441 120.000 120.400 0.069 0.000 2.113 181 K HA -0.141 4.117 4.320 -0.104 0.000 0.208 181 K C 1.275 177.782 176.600 -0.155 0.000 1.047 181 K CA 1.281 57.520 56.287 -0.080 0.000 0.928 181 K CB -0.231 32.173 32.500 -0.160 0.000 0.716 181 K HN 0.516 nan 8.250 nan 0.000 0.446 182 Y N -0.525 119.769 120.300 -0.010 0.000 2.524 182 Y HA 0.272 4.820 4.550 -0.003 0.000 0.266 182 Y C 1.093 176.984 175.900 -0.014 0.000 1.180 182 Y CA -0.193 57.900 58.100 -0.013 0.000 1.244 182 Y CB 0.442 38.893 38.460 -0.015 0.000 1.125 182 Y HN 0.142 nan 8.280 nan 0.000 0.524 183 G N 0.674 109.540 108.800 0.111 0.000 2.221 183 G HA2 -0.236 3.662 3.960 -0.104 0.000 0.265 183 G HA3 -0.236 3.662 3.960 -0.104 0.000 0.265 183 G C -0.498 174.436 174.900 0.057 0.000 1.041 183 G CA 0.283 45.419 45.100 0.060 0.000 0.807 183 G HN 0.169 nan 8.290 nan 0.000 0.502 184 V N 0.150 120.109 119.914 0.075 0.000 2.378 184 V HA 0.467 4.525 4.120 -0.104 0.000 0.288 184 V C 0.898 177.012 176.094 0.034 0.000 1.016 184 V CA -1.091 61.233 62.300 0.040 0.000 0.840 184 V CB 1.494 33.326 31.823 0.015 0.000 0.994 184 V HN 0.419 nan 8.190 nan 0.000 0.431 185 R N 2.477 122.991 120.500 0.024 0.000 2.484 185 R HA 0.282 4.560 4.340 -0.104 0.000 0.293 185 R C 0.415 176.737 176.300 0.036 0.000 1.023 185 R CA 0.344 56.461 56.100 0.028 0.000 1.037 185 R CB 0.593 30.908 30.300 0.026 0.000 0.951 185 R HN 0.764 nan 8.270 nan 0.000 0.418 186 S N 3.074 118.806 115.700 0.053 0.000 2.451 186 S HA 0.464 4.872 4.470 -0.104 0.000 0.301 186 S C -0.812 173.843 174.600 0.092 0.000 1.116 186 S CA -0.759 57.503 58.200 0.103 0.000 1.093 186 S CB 0.525 63.818 63.200 0.154 0.000 1.017 186 S HN 0.593 nan 8.310 nan 0.000 0.482 187 N N 2.740 121.501 118.700 0.102 0.000 2.405 187 N HA 0.423 5.101 4.740 -0.104 0.000 0.274 187 N C -1.882 173.620 175.510 -0.014 0.000 1.170 187 N CA -0.568 52.501 53.050 0.031 0.000 0.848 187 N CB 1.452 39.955 38.487 0.027 0.000 1.629 187 N HN 0.386 nan 8.380 nan 0.000 0.481 188 L N 0.908 122.073 121.223 -0.096 0.000 2.352 188 L HA 0.587 4.865 4.340 -0.104 0.000 0.269 188 L C -0.056 176.738 176.870 -0.126 0.000 1.034 188 L CA -0.874 53.880 54.840 -0.143 0.000 0.806 188 L CB 1.460 43.398 42.059 -0.202 0.000 1.244 188 L HN 0.256 nan 8.230 nan 0.000 0.447 189 V N 1.572 121.425 119.914 -0.102 0.000 2.378 189 V HA 0.603 4.661 4.120 -0.104 0.000 0.288 189 V C 0.071 176.086 176.094 -0.131 0.000 1.016 189 V CA -0.946 61.291 62.300 -0.105 0.000 0.840 189 V CB 1.438 33.252 31.823 -0.015 0.000 0.994 189 V HN 0.838 nan 8.190 nan 0.000 0.431 190 A N 4.730 127.385 122.820 -0.275 0.000 2.666 190 A HA 0.753 5.011 4.320 -0.104 0.000 0.312 190 A C 0.712 178.246 177.584 -0.083 0.000 1.471 190 A CA 0.066 51.961 52.037 -0.237 0.000 1.134 190 A CB -0.083 18.581 19.000 -0.559 0.000 1.129 190 A HN 1.168 nan 8.150 nan 0.000 0.539 191 A N 2.333 125.169 122.820 0.026 0.000 2.332 191 A HA 0.641 4.898 4.320 -0.104 0.000 0.258 191 A C 0.983 178.550 177.584 -0.028 0.000 1.087 191 A CA 0.245 52.317 52.037 0.059 0.000 0.802 191 A CB 0.102 19.176 19.000 0.124 0.000 1.042 191 A HN 1.308 nan 8.150 nan 0.000 0.489 192 G N -0.158 108.418 108.800 -0.373 0.000 2.621 192 G HA2 0.514 4.411 3.960 -0.104 0.000 0.271 192 G HA3 0.514 4.411 3.960 -0.104 0.000 0.271 192 G C -2.807 171.910 174.900 -0.305 0.000 1.236 192 G CA -1.263 43.270 45.100 -0.945 0.000 0.958 192 G HN 0.540 nan 8.290 nan 0.000 0.512 193 P HA 0.289 nan 4.420 nan 0.000 0.271 193 P C -0.566 176.834 177.300 0.165 0.000 1.218 193 P CA -0.072 62.894 63.100 -0.223 0.000 0.780 193 P CB 0.956 32.443 31.700 -0.356 0.000 0.901 194 I N 2.348 122.931 120.570 0.022 0.000 2.533 194 I HA 0.283 4.391 4.170 -0.104 0.000 0.290 194 I C 0.379 176.482 176.117 -0.025 0.000 1.056 194 I CA -0.925 60.388 61.300 0.021 0.000 1.057 194 I CB 2.156 40.181 38.000 0.042 0.000 1.240 194 I HN 0.198 nan 8.210 nan 0.000 0.423 195 R N 3.901 124.379 120.500 -0.035 0.000 3.268 195 R HA 0.202 4.479 4.340 -0.104 0.000 0.217 195 R C 0.437 176.725 176.300 -0.019 0.000 1.568 195 R CA -0.022 56.059 56.100 -0.032 0.000 1.322 195 R CB -0.506 29.770 30.300 -0.040 0.000 1.280 195 R HN 0.804 nan 8.270 nan 0.000 0.667 196 T N -1.812 112.736 114.554 -0.010 0.000 2.732 196 T HA 0.052 4.340 4.350 -0.104 0.000 0.287 196 T C 1.573 176.269 174.700 -0.006 0.000 0.993 196 T CA -0.770 61.332 62.100 0.003 0.000 0.966 196 T CB 0.603 69.477 68.868 0.010 0.000 1.047 196 T HN 0.364 nan 8.240 nan 0.000 0.527 197 L N 0.500 121.719 121.223 -0.006 0.000 1.989 197 L HA -0.100 4.178 4.340 -0.104 0.000 0.211 197 L C 3.007 179.876 176.870 -0.002 0.000 1.071 197 L CA 2.176 57.011 54.840 -0.008 0.000 0.749 197 L CB -1.230 40.823 42.059 -0.009 0.000 0.890 197 L HN 0.980 nan 8.230 nan 0.000 0.431 198 A N -0.622 122.201 122.820 0.006 0.000 1.978 198 A HA -0.240 4.017 4.320 -0.104 0.000 0.220 198 A C 2.139 179.724 177.584 0.002 0.000 1.170 198 A CA 1.791 53.835 52.037 0.011 0.000 0.636 198 A CB -0.334 18.679 19.000 0.023 0.000 0.810 198 A HN 0.481 nan 8.150 nan 0.000 0.448 199 M N -0.964 118.631 119.600 -0.007 0.000 2.236 199 M HA -0.017 4.401 4.480 -0.104 0.000 0.266 199 M C 2.233 178.527 176.300 -0.010 0.000 1.070 199 M CA 1.156 56.447 55.300 -0.015 0.000 1.137 199 M CB -1.141 31.440 32.600 -0.032 0.000 1.378 199 M HN 0.367 nan 8.290 nan 0.000 0.426 200 S N 1.192 116.887 115.700 -0.009 0.000 2.400 200 S HA -0.084 4.324 4.470 -0.104 0.000 0.232 200 S C 2.010 176.609 174.600 -0.002 0.000 1.025 200 S CA 1.366 59.561 58.200 -0.007 0.000 0.993 200 S CB -0.209 62.984 63.200 -0.011 0.000 0.808 200 S HN 0.559 nan 8.310 nan 0.000 0.478 201 A N 1.431 124.252 122.820 0.001 0.000 1.970 201 A HA 0.050 4.308 4.320 -0.104 0.000 0.216 201 A C 2.048 179.637 177.584 0.008 0.000 1.170 201 A CA 0.993 53.033 52.037 0.005 0.000 0.645 201 A CB -0.428 18.577 19.000 0.008 0.000 0.816 201 A HN 0.562 nan 8.150 nan 0.000 0.447 202 I N -0.772 119.803 120.570 0.008 0.000 2.400 202 I HA -0.059 4.049 4.170 -0.104 0.000 0.248 202 I C 1.897 178.023 176.117 0.014 0.000 1.109 202 I CA 1.508 62.815 61.300 0.012 0.000 1.425 202 I CB -1.154 36.855 38.000 0.015 0.000 1.094 202 I HN 0.077 nan 8.210 nan 0.000 0.425 203 V N 2.781 122.701 119.914 0.010 0.000 2.370 203 V HA -0.241 3.816 4.120 -0.104 0.000 0.252 203 V C 2.697 178.798 176.094 0.012 0.000 1.068 203 V CA 2.153 64.460 62.300 0.013 0.000 1.061 203 V CB -1.704 30.124 31.823 0.009 0.000 0.656 203 V HN 0.682 nan 8.190 nan 0.000 0.455 204 G N -1.689 107.116 108.800 0.009 0.000 2.985 204 G HA2 0.361 4.259 3.960 -0.104 0.000 0.209 204 G HA3 0.361 4.259 3.960 -0.104 0.000 0.209 204 G C 1.124 176.030 174.900 0.010 0.000 1.165 204 G CA 0.665 45.770 45.100 0.008 0.000 0.776 204 G HN 1.025 nan 8.290 nan 0.000 0.541 205 G N -1.161 107.646 108.800 0.013 0.000 2.163 205 G HA2 0.033 3.931 3.960 -0.104 0.000 0.213 205 G HA3 0.033 3.931 3.960 -0.104 0.000 0.213 205 G C 1.212 176.121 174.900 0.015 0.000 0.991 205 G CA 0.701 45.809 45.100 0.014 0.000 0.653 205 G HN 1.060 nan 8.290 nan 0.000 0.518 206 A N -0.439 122.389 122.820 0.014 0.000 2.131 206 A HA 0.339 4.597 4.320 -0.104 0.000 0.220 206 A C 1.981 179.576 177.584 0.018 0.000 1.158 206 A CA 1.873 53.919 52.037 0.015 0.000 0.665 206 A CB -0.156 18.853 19.000 0.015 0.000 0.795 206 A HN 0.742 nan 8.150 nan 0.000 0.460 207 L N -1.793 119.442 121.223 0.020 0.000 2.640 207 L HA 0.382 4.660 4.340 -0.104 0.000 0.230 207 L C 1.031 177.915 176.870 0.023 0.000 1.123 207 L CA 0.942 55.795 54.840 0.023 0.000 0.900 207 L CB -1.061 41.013 42.059 0.026 0.000 1.146 207 L HN 0.557 nan 8.230 nan 0.000 0.484 208 G N -0.466 108.346 108.800 0.021 0.000 2.459 208 G HA2 -0.123 3.775 3.960 -0.104 0.000 0.685 208 G HA3 -0.123 3.775 3.960 -0.104 0.000 0.685 208 G C 0.157 175.069 174.900 0.020 0.000 1.303 208 G CA -0.622 44.490 45.100 0.020 0.000 0.907 208 G HN -0.028 nan 8.290 nan 0.000 0.632 209 E N -0.661 119.550 120.200 0.019 0.000 2.502 209 E HA 0.042 4.330 4.350 -0.104 0.000 0.194 209 E C 1.470 178.082 176.600 0.020 0.000 1.062 209 E CA 1.012 57.422 56.400 0.018 0.000 0.867 209 E CB 0.374 30.084 29.700 0.015 0.000 0.888 209 E HN 0.431 nan 8.360 nan 0.000 0.510 210 E N -0.963 119.250 120.200 0.022 0.000 2.571 210 E HA 0.181 4.469 4.350 -0.104 0.000 0.204 210 E C 1.523 178.140 176.600 0.028 0.000 0.851 210 E CA 0.882 57.296 56.400 0.024 0.000 1.358 210 E CB -0.354 29.360 29.700 0.023 0.000 1.327 210 E HN 0.077 nan 8.360 nan 0.000 0.665 211 A N 0.925 123.762 122.820 0.029 0.000 1.881 211 A HA -0.205 4.053 4.320 -0.104 0.000 0.219 211 A C 2.354 179.959 177.584 0.034 0.000 1.215 211 A CA 2.513 54.570 52.037 0.034 0.000 0.648 211 A CB -1.687 17.334 19.000 0.034 0.000 0.832 211 A HN 0.379 nan 8.150 nan 0.000 0.455 212 G N -1.272 107.546 108.800 0.030 0.000 2.499 212 G HA2 -0.006 3.892 3.960 -0.104 0.000 0.221 212 G HA3 -0.006 3.892 3.960 -0.104 0.000 0.221 212 G C 1.556 176.476 174.900 0.032 0.000 1.109 212 G CA 1.608 46.726 45.100 0.029 0.000 0.749 212 G HN 0.920 nan 8.290 nan 0.000 0.568 213 A N -0.564 122.275 122.820 0.032 0.000 1.861 213 A HA 0.063 4.321 4.320 -0.104 0.000 0.212 213 A C 2.317 179.926 177.584 0.041 0.000 1.199 213 A CA 1.677 53.734 52.037 0.034 0.000 0.613 213 A CB -0.490 18.527 19.000 0.028 0.000 0.846 213 A HN 0.226 nan 8.150 nan 0.000 0.446 214 Q N -0.029 119.796 119.800 0.041 0.000 2.028 214 Q HA -0.249 4.029 4.340 -0.104 0.000 0.213 214 Q C 1.963 178.001 176.000 0.063 0.000 1.017 214 Q CA 2.212 58.044 55.803 0.049 0.000 0.875 214 Q CB -0.664 28.102 28.738 0.047 0.000 0.962 214 Q HN 0.655 nan 8.270 nan 0.000 0.413 215 I N 0.533 121.140 120.570 0.062 0.000 2.423 215 I HA -0.283 3.825 4.170 -0.104 0.000 0.254 215 I C 2.534 178.695 176.117 0.072 0.000 1.151 215 I CA 1.435 62.776 61.300 0.068 0.000 1.421 215 I CB -0.296 37.734 38.000 0.049 0.000 1.079 215 I HN 0.308 nan 8.210 nan 0.000 0.431 216 Q N 0.924 120.761 119.800 0.063 0.000 2.089 216 Q HA -0.109 4.169 4.340 -0.104 0.000 0.195 216 Q C 2.091 178.141 176.000 0.082 0.000 0.963 216 Q CA 1.354 57.196 55.803 0.065 0.000 0.834 216 Q CB -0.222 28.545 28.738 0.048 0.000 0.906 216 Q HN 0.508 nan 8.270 nan 0.000 0.452 217 L N 0.366 121.633 121.223 0.073 0.000 2.083 217 L HA -0.082 4.196 4.340 -0.104 0.000 0.209 217 L C 2.338 179.271 176.870 0.105 0.000 1.083 217 L CA 0.967 55.851 54.840 0.074 0.000 0.752 217 L CB -1.079 41.011 42.059 0.051 0.000 0.899 217 L HN 0.272 nan 8.230 nan 0.000 0.433 218 L N 0.042 121.341 121.223 0.127 0.000 1.988 218 L HA -0.155 4.123 4.340 -0.104 0.000 0.207 218 L C 2.520 179.582 176.870 0.319 0.000 1.071 218 L CA 1.741 56.695 54.840 0.190 0.000 0.744 218 L CB -0.751 41.420 42.059 0.188 0.000 0.893 218 L HN 0.292 nan 8.230 nan 0.000 0.433 219 E N -0.613 119.739 120.200 0.255 0.000 2.130 219 E HA -0.324 3.964 4.350 -0.104 0.000 0.196 219 E C 2.015 178.789 176.600 0.290 0.000 0.998 219 E CA 1.627 58.169 56.400 0.237 0.000 0.806 219 E CB -0.031 29.738 29.700 0.115 0.000 0.738 219 E HN 0.705 nan 8.360 nan 0.000 0.459 220 E N -1.365 118.968 120.200 0.221 0.000 2.435 220 E HA -0.022 4.266 4.350 -0.104 0.000 0.195 220 E C 1.450 178.172 176.600 0.204 0.000 1.029 220 E CA 0.662 57.174 56.400 0.187 0.000 0.865 220 E CB 0.267 30.039 29.700 0.119 0.000 0.833 220 E HN 0.241 nan 8.360 nan 0.000 0.510 221 G N -0.226 108.705 108.800 0.218 0.000 3.126 221 G HA2 -0.086 3.812 3.960 -0.104 0.000 0.224 221 G HA3 -0.086 3.812 3.960 -0.104 0.000 0.224 221 G C 0.856 175.816 174.900 0.099 0.000 1.142 221 G CA -0.453 44.718 45.100 0.119 0.000 0.759 221 G HN 0.249 nan 8.290 nan 0.000 0.550 222 W N 1.135 122.456 121.300 0.034 0.000 2.335 222 W HA -0.107 4.490 4.660 -0.104 0.000 0.311 222 W C 1.938 178.504 176.519 0.077 0.000 1.213 222 W CA 1.866 59.212 57.345 0.002 0.000 1.274 222 W CB -0.018 29.409 29.460 -0.054 0.000 1.148 222 W HN 0.327 nan 8.180 nan 0.000 0.498 223 D N -0.352 120.273 120.400 0.376 0.000 2.149 223 D HA -0.173 4.404 4.640 -0.104 0.000 0.201 223 D C 2.069 178.467 176.300 0.163 0.000 0.972 223 D CA 1.548 55.730 54.000 0.303 0.000 0.835 223 D CB -0.209 40.756 40.800 0.275 0.000 0.966 223 D HN 0.197 nan 8.370 nan 0.000 0.476 224 Q N -0.311 119.559 119.800 0.117 0.000 2.084 224 Q HA -0.082 4.195 4.340 -0.104 0.000 0.202 224 Q C 2.322 178.333 176.000 0.018 0.000 0.978 224 Q CA 1.076 56.913 55.803 0.056 0.000 0.844 224 Q CB -0.093 28.669 28.738 0.039 0.000 0.898 224 Q HN 0.202 nan 8.270 nan 0.000 0.426 225 R N 0.393 120.883 120.500 -0.016 0.000 2.193 225 R HA 0.120 4.398 4.340 -0.104 0.000 0.213 225 R C 0.269 176.536 176.300 -0.055 0.000 1.055 225 R CA 0.437 56.487 56.100 -0.084 0.000 0.995 225 R CB 0.163 30.339 30.300 -0.207 0.000 0.893 225 R HN 0.076 nan 8.270 nan 0.000 0.459 226 A N 1.591 124.423 122.820 0.020 0.000 2.350 226 A HA 0.242 4.500 4.320 -0.104 0.000 0.293 226 A C -1.856 175.768 177.584 0.067 0.000 1.231 226 A CA -1.323 50.757 52.037 0.071 0.000 0.883 226 A CB 0.382 19.512 19.000 0.217 0.000 1.133 226 A HN -0.004 nan 8.150 nan 0.000 0.533 227 P HA -0.152 nan 4.420 nan 0.000 0.221 227 P C 0.748 178.078 177.300 0.051 0.000 1.145 227 P CA 1.262 64.378 63.100 0.026 0.000 0.795 227 P CB -0.012 31.690 31.700 0.003 0.000 0.775 228 I N -6.705 113.916 120.570 0.085 0.000 3.833 228 I HA 0.542 4.650 4.170 -0.104 0.000 0.328 228 I C 0.426 176.615 176.117 0.120 0.000 1.554 228 I CA -0.564 60.790 61.300 0.090 0.000 1.116 228 I CB -0.026 38.028 38.000 0.091 0.000 1.182 228 I HN -0.080 nan 8.210 nan 0.000 0.459 229 G N 1.403 110.290 108.800 0.145 0.000 2.856 229 G HA2 -0.287 3.611 3.960 -0.104 0.000 0.674 229 G HA3 -0.287 3.611 3.960 -0.104 0.000 0.674 229 G C -1.217 173.874 174.900 0.318 0.000 1.519 229 G CA -0.079 45.131 45.100 0.185 0.000 0.940 229 G HN 0.620 nan 8.290 nan 0.000 0.564 230 W N 2.348 123.701 121.300 0.088 0.000 2.968 230 W HA 0.534 5.132 4.660 -0.104 0.000 0.337 230 W C -0.736 175.818 176.519 0.057 0.000 1.060 230 W CA -0.838 56.565 57.345 0.097 0.000 1.240 230 W CB 1.726 31.295 29.460 0.182 0.000 1.370 230 W HN 0.915 nan 8.180 nan 0.000 0.459 231 N N 5.475 123.804 118.700 -0.618 0.000 2.511 231 N HA 0.162 4.840 4.740 -0.104 0.000 0.249 231 N C 1.030 176.111 175.510 -0.715 0.000 0.971 231 N CA -0.476 52.281 53.050 -0.488 0.000 0.938 231 N CB 1.129 39.466 38.487 -0.251 0.000 1.131 231 N HN 0.485 nan 8.380 nan 0.000 0.505 232 M N 1.572 120.867 119.600 -0.508 0.000 2.629 232 M HA -0.052 4.366 4.480 -0.104 0.000 0.257 232 M C 0.386 176.560 176.300 -0.209 0.000 1.071 232 M CA 1.110 56.228 55.300 -0.303 0.000 1.077 232 M CB -0.368 32.217 32.600 -0.025 0.000 1.423 232 M HN 0.451 nan 8.290 nan 0.000 0.508 233 K N 0.289 120.565 120.400 -0.206 0.000 2.675 233 K HA 0.264 4.522 4.320 -0.104 0.000 0.213 233 K C -0.903 175.577 176.600 -0.200 0.000 1.074 233 K CA -0.200 55.992 56.287 -0.158 0.000 1.172 233 K CB 0.015 32.454 32.500 -0.102 0.000 0.927 233 K HN 0.127 nan 8.250 nan 0.000 0.471 234 D N 0.611 120.847 120.400 -0.273 0.000 2.323 234 D HA 0.222 4.800 4.640 -0.104 0.000 0.242 234 D C -0.241 175.869 176.300 -0.317 0.000 1.347 234 D CA -0.482 53.344 54.000 -0.289 0.000 0.988 234 D CB 1.490 42.130 40.800 -0.267 0.000 1.314 234 D HN 0.149 nan 8.370 nan 0.000 0.564 235 A N 2.672 125.292 122.820 -0.333 0.000 2.278 235 A HA 0.126 4.384 4.320 -0.104 0.000 0.212 235 A C 1.729 179.243 177.584 -0.118 0.000 1.213 235 A CA 0.381 52.294 52.037 -0.207 0.000 0.840 235 A CB -0.085 18.830 19.000 -0.142 0.000 0.866 235 A HN 0.519 nan 8.150 nan 0.000 0.489 236 T N 1.172 115.636 114.554 -0.151 0.000 2.812 236 T HA -0.045 4.243 4.350 -0.104 0.000 0.264 236 T C -0.353 174.339 174.700 -0.013 0.000 1.042 236 T CA 1.679 63.741 62.100 -0.063 0.000 1.140 236 T CB -0.726 68.100 68.868 -0.070 0.000 0.870 236 T HN 0.356 nan 8.240 nan 0.000 0.445 237 P HA -0.046 nan 4.420 nan 0.000 0.216 237 P C 1.525 178.880 177.300 0.092 0.000 1.150 237 P CA 0.734 63.854 63.100 0.033 0.000 0.843 237 P CB -0.155 31.557 31.700 0.020 0.000 0.787 238 V N -0.320 119.658 119.914 0.108 0.000 2.427 238 V HA -0.189 3.869 4.120 -0.104 0.000 0.248 238 V C 2.396 178.554 176.094 0.107 0.000 1.051 238 V CA 2.101 64.487 62.300 0.144 0.000 1.048 238 V CB -1.697 30.232 31.823 0.177 0.000 0.666 238 V HN 0.102 nan 8.190 nan 0.000 0.456 239 A N -0.259 122.617 122.820 0.092 0.000 1.898 239 A HA -0.144 4.114 4.320 -0.104 0.000 0.214 239 A C 2.262 179.891 177.584 0.075 0.000 1.183 239 A CA 1.420 53.514 52.037 0.095 0.000 0.622 239 A CB -0.403 18.665 19.000 0.113 0.000 0.824 239 A HN 0.473 nan 8.150 nan 0.000 0.444 240 K N -0.682 119.756 120.400 0.063 0.000 2.228 240 K HA -0.142 4.116 4.320 -0.104 0.000 0.205 240 K C 1.911 178.549 176.600 0.064 0.000 1.045 240 K CA 1.836 58.156 56.287 0.054 0.000 0.931 240 K CB -0.259 32.266 32.500 0.042 0.000 0.727 240 K HN 0.498 nan 8.250 nan 0.000 0.458 241 T N 0.344 114.944 114.554 0.077 0.000 2.852 241 T HA -0.052 4.236 4.350 -0.104 0.000 0.256 241 T C 1.922 176.665 174.700 0.072 0.000 1.038 241 T CA 0.805 62.952 62.100 0.079 0.000 1.141 241 T CB -0.046 68.879 68.868 0.095 0.000 0.869 241 T HN -0.082 nan 8.240 nan 0.000 0.439 242 V N 1.514 121.471 119.914 0.073 0.000 2.313 242 V HA -0.294 3.764 4.120 -0.104 0.000 0.253 242 V C 2.789 178.923 176.094 0.068 0.000 1.070 242 V CA 1.747 64.089 62.300 0.069 0.000 1.057 242 V CB -0.962 30.904 31.823 0.073 0.000 0.653 242 V HN 0.624 nan 8.190 nan 0.000 0.450 243 C N -0.155 119.185 119.300 0.067 0.000 2.446 243 C HA -0.033 4.365 4.460 -0.104 0.000 0.277 243 C C 3.080 178.122 174.990 0.087 0.000 1.275 243 C CA 0.439 59.498 59.018 0.069 0.000 1.727 243 C CB -1.472 26.304 27.740 0.061 0.000 2.010 243 C HN 0.657 nan 8.230 nan 0.000 0.486 244 A N 0.766 123.638 122.820 0.088 0.000 1.884 244 A HA -0.202 4.056 4.320 -0.104 0.000 0.219 244 A C 1.988 179.641 177.584 0.116 0.000 1.197 244 A CA 1.853 53.956 52.037 0.111 0.000 0.637 244 A CB -0.780 18.276 19.000 0.093 0.000 0.827 244 A HN 0.442 nan 8.150 nan 0.000 0.450 245 L N -0.661 120.615 121.223 0.087 0.000 2.079 245 L HA -0.132 4.146 4.340 -0.104 0.000 0.210 245 L C 2.476 179.388 176.870 0.069 0.000 1.081 245 L CA 1.543 56.427 54.840 0.075 0.000 0.752 245 L CB -1.218 40.877 42.059 0.060 0.000 0.896 245 L HN 0.410 nan 8.230 nan 0.000 0.433 246 L N -1.100 120.164 121.223 0.069 0.000 2.291 246 L HA -0.068 4.210 4.340 -0.104 0.000 0.214 246 L C 1.610 178.515 176.870 0.058 0.000 1.120 246 L CA 0.258 55.132 54.840 0.056 0.000 0.799 246 L CB -0.412 41.678 42.059 0.051 0.000 0.925 246 L HN 0.302 nan 8.230 nan 0.000 0.446 247 S N -0.836 114.918 115.700 0.091 0.000 2.624 247 S HA -0.005 4.403 4.470 -0.104 0.000 0.263 247 S C 0.868 175.495 174.600 0.044 0.000 1.287 247 S CA -0.547 57.721 58.200 0.113 0.000 0.990 247 S CB 0.753 64.106 63.200 0.256 0.000 0.950 247 S HN 0.175 nan 8.310 nan 0.000 0.561 248 D N 0.324 120.683 120.400 -0.068 0.000 2.350 248 D HA -0.053 4.525 4.640 -0.104 0.000 0.216 248 D C 0.756 176.860 176.300 -0.326 0.000 0.968 248 D CA 0.782 54.633 54.000 -0.250 0.000 0.894 248 D CB -0.239 40.326 40.800 -0.392 0.000 0.909 248 D HN 0.752 nan 8.370 nan 0.000 0.520 249 W N 0.708 122.019 121.300 0.017 0.000 3.180 249 W HA 0.180 4.781 4.660 -0.099 0.000 0.254 249 W C 0.430 176.962 176.519 0.020 0.000 1.318 249 W CA -0.105 57.251 57.345 0.018 0.000 1.608 249 W CB 0.061 29.532 29.460 0.019 0.000 1.124 249 W HN -0.168 nan 8.180 nan 0.000 0.694 250 L N 2.188 123.511 121.223 0.167 0.000 2.457 250 L HA 0.296 4.573 4.340 -0.104 0.000 0.252 250 L C -1.730 175.168 176.870 0.046 0.000 1.132 250 L CA -1.387 53.515 54.840 0.104 0.000 0.938 250 L CB 1.084 43.203 42.059 0.099 0.000 1.246 250 L HN -0.285 nan 8.230 nan 0.000 0.476 251 P HA 0.091 nan 4.420 nan 0.000 0.257 251 P C 0.868 178.168 177.300 0.001 0.000 1.241 251 P CA 0.245 63.338 63.100 -0.013 0.000 0.816 251 P CB 0.783 32.449 31.700 -0.056 0.000 1.150 252 A N -0.359 122.471 122.820 0.015 0.000 2.500 252 A HA 0.317 4.575 4.320 -0.104 0.000 0.267 252 A C 0.644 178.241 177.584 0.021 0.000 1.290 252 A CA 0.116 52.161 52.037 0.015 0.000 0.928 252 A CB -0.520 18.490 19.000 0.016 0.000 1.066 252 A HN 0.200 nan 8.150 nan 0.000 0.516 253 T N -0.884 113.685 114.554 0.026 0.000 2.840 253 T HA 0.584 4.872 4.350 -0.104 0.000 0.287 253 T C -0.696 174.019 174.700 0.024 0.000 0.991 253 T CA 0.112 62.228 62.100 0.027 0.000 0.964 253 T CB 1.369 70.259 68.868 0.036 0.000 0.954 253 T HN 0.320 nan 8.240 nan 0.000 0.438 254 T N 1.892 116.457 114.554 0.019 0.000 2.889 254 T HA 0.601 4.889 4.350 -0.104 0.000 0.315 254 T C 0.972 175.678 174.700 0.010 0.000 1.291 254 T CA 0.801 62.913 62.100 0.019 0.000 1.028 254 T CB 0.862 69.742 68.868 0.020 0.000 1.235 254 T HN 1.846 nan 8.240 nan 0.000 0.491 255 G N 2.725 111.532 108.800 0.013 0.000 2.253 255 G HA2 -0.160 3.738 3.960 -0.104 0.000 0.251 255 G HA3 -0.160 3.738 3.960 -0.104 0.000 0.251 255 G C 0.012 174.907 174.900 -0.009 0.000 0.998 255 G CA 0.463 45.561 45.100 -0.003 0.000 0.621 255 G HN 0.844 nan 8.290 nan 0.000 0.524 256 D N -0.058 120.338 120.400 -0.006 0.000 2.440 256 D HA 0.719 5.297 4.640 -0.104 0.000 0.258 256 D C 0.376 176.647 176.300 -0.048 0.000 1.092 256 D CA -0.249 53.745 54.000 -0.011 0.000 1.016 256 D CB 1.215 42.020 40.800 0.010 0.000 1.141 256 D HN 0.255 nan 8.370 nan 0.000 0.552 257 I N 1.347 121.872 120.570 -0.076 0.000 2.509 257 I HA 0.338 4.446 4.170 -0.104 0.000 0.293 257 I C -0.331 175.649 176.117 -0.228 0.000 1.020 257 I CA -0.714 60.458 61.300 -0.213 0.000 1.088 257 I CB 2.198 39.994 38.000 -0.341 0.000 1.267 257 I HN 0.075 nan 8.210 nan 0.000 0.430 258 I N 5.394 125.793 120.570 -0.285 0.000 2.433 258 I HA 0.285 4.393 4.170 -0.104 0.000 0.292 258 I C -1.129 174.811 176.117 -0.295 0.000 1.001 258 I CA -0.675 60.533 61.300 -0.153 0.000 1.119 258 I CB 1.577 39.556 38.000 -0.035 0.000 1.289 258 I HN 0.448 nan 8.210 nan 0.000 0.438 259 Y N 4.161 124.421 120.300 -0.066 0.000 2.454 259 Y HA 0.423 4.911 4.550 -0.103 0.000 0.345 259 Y C 0.781 176.691 175.900 0.016 0.000 0.970 259 Y CA -0.590 57.444 58.100 -0.109 0.000 1.204 259 Y CB 1.242 39.496 38.460 -0.345 0.000 1.122 259 Y HN 0.636 nan 8.280 nan 0.000 0.514 260 A N 3.126 126.003 122.820 0.095 0.000 3.175 260 A HA 0.314 4.572 4.320 -0.104 0.000 0.289 260 A C 0.018 177.674 177.584 0.120 0.000 1.429 260 A CA -0.390 51.745 52.037 0.163 0.000 1.155 260 A CB -0.577 18.523 19.000 0.167 0.000 1.169 260 A HN 0.731 nan 8.150 nan 0.000 0.574 261 D N -0.090 120.334 120.400 0.040 0.000 2.712 261 D HA 0.142 4.720 4.640 -0.104 0.000 0.300 261 D C 0.815 177.030 176.300 -0.142 0.000 1.521 261 D CA 0.274 54.041 54.000 -0.388 0.000 0.790 261 D CB -0.764 40.041 40.800 0.007 0.000 1.155 261 D HN 0.726 nan 8.370 nan 0.000 0.456 262 G N 0.562 109.516 108.800 0.255 0.000 2.402 262 G HA2 -0.089 3.809 3.960 -0.104 0.000 0.300 262 G HA3 -0.089 3.809 3.960 -0.104 0.000 0.300 262 G C 1.316 176.330 174.900 0.190 0.000 0.987 262 G CA 1.070 46.376 45.100 0.342 0.000 0.881 262 G HN 1.531 nan 8.290 nan 0.000 0.512 263 G N -2.013 106.873 108.800 0.143 0.000 2.195 263 G HA2 0.077 3.975 3.960 -0.104 0.000 0.246 263 G HA3 0.077 3.975 3.960 -0.104 0.000 0.246 263 G C 1.470 176.321 174.900 -0.083 0.000 0.984 263 G CA 1.202 46.328 45.100 0.044 0.000 0.633 263 G HN 1.956 nan 8.290 nan 0.000 0.525 264 A N 0.801 123.581 122.820 -0.067 0.000 2.067 264 A HA 0.083 4.341 4.320 -0.104 0.000 0.219 264 A C 1.857 179.238 177.584 -0.339 0.000 1.158 264 A CA 2.076 53.976 52.037 -0.229 0.000 0.661 264 A CB -0.732 18.053 19.000 -0.358 0.000 0.801 264 A HN 1.277 nan 8.150 nan 0.000 0.452 265 H N -0.325 118.580 119.070 -0.276 0.000 2.555 265 H HA -0.006 4.488 4.556 -0.103 0.000 0.269 265 H C 1.195 176.344 175.328 -0.300 0.000 0.988 265 H CA 1.593 57.446 56.048 -0.325 0.000 1.178 265 H CB -0.666 28.932 29.762 -0.274 0.000 1.373 265 H HN 0.455 nan 8.280 nan 0.000 0.588 266 T N -1.794 112.227 114.554 -0.888 0.000 3.069 266 T HA 0.172 4.460 4.350 -0.104 0.000 0.252 266 T C 0.419 174.904 174.700 -0.359 0.000 1.053 266 T CA -0.458 61.244 62.100 -0.662 0.000 0.964 266 T CB 0.420 68.959 68.868 -0.548 0.000 1.005 266 T HN 0.235 nan 8.240 nan 0.000 0.532 267 Q N 0.033 119.642 119.800 -0.318 0.000 2.423 267 Q HA 0.520 4.798 4.340 -0.104 0.000 0.278 267 Q C -0.062 175.804 176.000 -0.223 0.000 1.097 267 Q CA -0.847 54.822 55.803 -0.223 0.000 0.809 267 Q CB 2.546 31.179 28.738 -0.175 0.000 1.391 267 Q HN 0.072 nan 8.270 nan 0.000 0.428 268 L N 0.506 121.625 121.223 -0.173 0.000 2.262 268 L HA 0.342 4.620 4.340 -0.104 0.000 0.197 268 L C 0.123 176.908 176.870 -0.142 0.000 1.073 268 L CA 1.353 56.098 54.840 -0.157 0.000 0.800 268 L CB 0.396 42.381 42.059 -0.123 0.000 0.987 268 L HN 0.539 nan 8.230 nan 0.000 0.470 269 L N 0.000 121.154 121.223 -0.114 0.000 2.949 269 L HA 0.000 4.278 4.340 -0.104 0.000 0.249 269 L CA 0.000 54.786 54.840 -0.091 0.000 0.813 269 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502