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 2x23_1_G 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 0.000 174.722 174.700 0.036 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.891 68.868 0.039 0.000 0.612 3 G N 0.943 109.765 108.800 0.037 0.000 2.476 3 G HA2 0.502 4.458 3.960 -0.007 0.000 0.269 3 G HA3 0.502 4.458 3.960 -0.007 0.000 0.269 3 G C 1.096 176.036 174.900 0.067 0.000 1.195 3 G CA -0.663 44.460 45.100 0.040 0.000 0.843 3 G HN 0.715 nan 8.290 nan 0.000 0.545 4 L N 1.110 122.376 121.223 0.071 0.000 2.129 4 L HA 0.024 4.360 4.340 -0.007 0.000 0.212 4 L C 1.762 178.706 176.870 0.123 0.000 1.087 4 L CA 1.685 56.596 54.840 0.119 0.000 0.757 4 L CB -0.098 42.017 42.059 0.093 0.000 0.896 4 L HN 0.498 nan 8.230 nan 0.000 0.434 5 L N -0.911 120.357 121.223 0.076 0.000 3.202 5 L HA 0.253 4.589 4.340 -0.007 0.000 0.278 5 L C -0.184 176.709 176.870 0.039 0.000 1.268 5 L CA -0.555 54.320 54.840 0.058 0.000 1.034 5 L CB 0.016 42.102 42.059 0.044 0.000 1.407 5 L HN 0.024 nan 8.230 nan 0.000 0.581 6 D N 1.236 121.662 120.400 0.043 0.000 2.472 6 D HA 0.228 4.864 4.640 -0.007 0.000 0.248 6 D C 1.440 177.753 176.300 0.022 0.000 1.174 6 D CA 1.803 55.821 54.000 0.030 0.000 0.883 6 D CB 0.869 41.689 40.800 0.034 0.000 1.149 6 D HN 0.394 nan 8.370 nan 0.000 0.488 7 G N 3.481 112.289 108.800 0.014 0.000 2.212 7 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.266 7 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.266 7 G C 0.336 175.240 174.900 0.006 0.000 0.978 7 G CA 0.380 45.486 45.100 0.009 0.000 0.632 7 G HN 0.589 nan 8.290 nan 0.000 0.537 8 K N 0.711 121.117 120.400 0.009 0.000 2.298 8 K HA 0.409 4.725 4.320 -0.007 0.000 0.280 8 K C 0.464 177.066 176.600 0.003 0.000 1.032 8 K CA -0.234 56.057 56.287 0.007 0.000 0.958 8 K CB 0.677 33.184 32.500 0.013 0.000 0.978 8 K HN 0.245 nan 8.250 nan 0.000 0.472 9 R N 3.226 123.726 120.500 -0.001 0.000 2.229 9 R HA 0.414 4.750 4.340 -0.007 0.000 0.332 9 R C -0.332 175.965 176.300 -0.005 0.000 0.989 9 R CA -0.318 55.780 56.100 -0.004 0.000 0.842 9 R CB 0.635 30.931 30.300 -0.006 0.000 1.119 9 R HN 0.469 nan 8.270 nan 0.000 0.456 10 I N 4.261 124.828 120.570 -0.005 0.000 2.499 10 I HA 0.260 4.426 4.170 -0.007 0.000 0.288 10 I C -0.597 175.517 176.117 -0.006 0.000 1.048 10 I CA -0.933 60.365 61.300 -0.003 0.000 1.062 10 I CB 2.130 40.132 38.000 0.003 0.000 1.238 10 I HN 0.403 nan 8.210 nan 0.000 0.426 11 L N 7.645 128.864 121.223 -0.006 0.000 2.305 11 L HA 0.578 4.914 4.340 -0.007 0.000 0.281 11 L C -0.994 175.878 176.870 0.004 0.000 1.085 11 L CA -0.332 54.505 54.840 -0.006 0.000 0.813 11 L CB 1.135 43.187 42.059 -0.011 0.000 1.157 11 L HN 0.359 nan 8.230 nan 0.000 0.436 12 V N 4.413 124.329 119.914 0.003 0.000 2.443 12 V HA 0.429 4.545 4.120 -0.007 0.000 0.293 12 V C -0.014 176.088 176.094 0.013 0.000 1.021 12 V CA -0.454 61.854 62.300 0.012 0.000 0.848 12 V CB 1.569 33.394 31.823 0.004 0.000 0.998 12 V HN 0.907 nan 8.190 nan 0.000 0.424 13 S N 2.725 118.433 115.700 0.013 0.000 2.690 13 S HA 0.832 5.298 4.470 -0.007 0.000 0.291 13 S C 0.903 175.507 174.600 0.007 0.000 1.138 13 S CA 0.190 58.389 58.200 -0.002 0.000 1.013 13 S CB 1.699 64.874 63.200 -0.043 0.000 1.053 13 S HN 2.222 nan 8.310 nan 0.000 0.539 14 G N 0.198 109.007 108.800 0.015 0.000 2.159 14 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.227 14 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.227 14 G C -0.083 174.864 174.900 0.077 0.000 0.986 14 G CA -0.132 44.989 45.100 0.035 0.000 0.651 14 G HN 0.798 nan 8.290 nan 0.000 0.523 15 I N 0.561 121.182 120.570 0.085 0.000 2.471 15 I HA 0.352 4.518 4.170 -0.007 0.000 0.286 15 I C 1.398 177.570 176.117 0.092 0.000 1.079 15 I CA -0.114 61.255 61.300 0.116 0.000 1.398 15 I CB 1.073 39.157 38.000 0.140 0.000 1.403 15 I HN 0.144 nan 8.210 nan 0.000 0.530 16 I N 4.459 125.076 120.570 0.079 0.000 4.228 16 I HA 0.090 4.256 4.170 -0.007 0.000 0.298 16 I C 0.730 176.851 176.117 0.007 0.000 1.206 16 I CA 0.786 62.114 61.300 0.047 0.000 1.322 16 I CB 0.740 38.775 38.000 0.059 0.000 1.411 16 I HN 0.687 nan 8.210 nan 0.000 0.454 17 T N -2.222 112.325 114.554 -0.013 0.000 2.831 17 T HA 0.298 4.644 4.350 -0.007 0.000 0.287 17 T C 0.271 174.809 174.700 -0.269 0.000 1.070 17 T CA 0.075 62.111 62.100 -0.107 0.000 1.010 17 T CB 1.108 69.928 68.868 -0.081 0.000 1.264 17 T HN 0.200 nan 8.240 nan 0.000 0.532 18 D N 0.037 120.137 120.400 -0.499 0.000 2.363 18 D HA 0.028 4.664 4.640 -0.007 0.000 0.226 18 D C 1.306 177.319 176.300 -0.479 0.000 1.020 18 D CA 0.169 53.513 54.000 -1.093 0.000 0.892 18 D CB -0.304 39.830 40.800 -1.109 0.000 0.900 18 D HN 0.360 nan 8.370 nan 0.000 0.531 19 S N -0.479 115.139 115.700 -0.136 0.000 2.548 19 S HA 0.064 4.530 4.470 -0.007 0.000 0.215 19 S C 0.703 175.408 174.600 0.175 0.000 0.976 19 S CA -0.429 57.826 58.200 0.092 0.000 0.908 19 S CB 0.180 63.398 63.200 0.030 0.000 0.781 19 S HN 0.139 nan 8.310 nan 0.000 0.519 20 S N 1.787 117.571 115.700 0.139 0.000 2.549 20 S HA 0.186 4.652 4.470 -0.007 0.000 0.286 20 S C 1.467 176.244 174.600 0.295 0.000 1.314 20 S CA -0.207 58.100 58.200 0.180 0.000 1.062 20 S CB 0.245 63.537 63.200 0.153 0.000 0.865 20 S HN 0.292 nan 8.310 nan 0.000 0.498 21 I N 2.396 123.092 120.570 0.211 0.000 2.194 21 I HA -0.302 3.863 4.170 -0.007 0.000 0.246 21 I C 2.496 178.745 176.117 0.220 0.000 1.093 21 I CA 1.628 63.054 61.300 0.210 0.000 1.355 21 I CB -0.502 37.579 38.000 0.135 0.000 1.046 21 I HN 0.788 nan 8.210 nan 0.000 0.413 22 A N 0.249 123.174 122.820 0.174 0.000 2.019 22 A HA -0.247 4.069 4.320 -0.007 0.000 0.219 22 A C 2.204 179.861 177.584 0.121 0.000 1.164 22 A CA 1.256 53.370 52.037 0.129 0.000 0.644 22 A CB -0.909 18.150 19.000 0.099 0.000 0.805 22 A HN 0.484 nan 8.150 nan 0.000 0.449 23 F N 0.194 120.156 119.950 0.020 0.000 2.134 23 F HA -0.205 4.318 4.527 -0.007 0.000 0.299 23 F C 2.470 178.182 175.800 -0.147 0.000 1.097 23 F CA 2.170 60.119 58.000 -0.086 0.000 1.264 23 F CB -0.194 38.710 39.000 -0.160 0.000 1.001 23 F HN 0.384 nan 8.300 nan 0.000 0.479 24 H N -0.164 118.989 119.070 0.138 0.000 2.403 24 H HA -0.022 4.531 4.556 -0.006 0.000 0.298 24 H C 2.493 177.802 175.328 -0.032 0.000 1.059 24 H CA 1.788 57.864 56.048 0.047 0.000 1.363 24 H CB -0.354 29.475 29.762 0.111 0.000 1.410 24 H HN 0.323 nan 8.280 nan 0.000 0.528 25 I N 1.024 121.658 120.570 0.106 0.000 2.151 25 I HA -0.292 3.874 4.170 -0.007 0.000 0.243 25 I C 2.859 178.955 176.117 -0.033 0.000 1.080 25 I CA 1.191 62.518 61.300 0.046 0.000 1.339 25 I CB -0.292 37.745 38.000 0.062 0.000 1.039 25 I HN 0.165 nan 8.210 nan 0.000 0.409 26 A N 0.617 123.373 122.820 -0.107 0.000 1.902 26 A HA -0.250 4.066 4.320 -0.007 0.000 0.217 26 A C 2.453 179.906 177.584 -0.219 0.000 1.181 26 A CA 1.886 53.823 52.037 -0.166 0.000 0.623 26 A CB -0.666 18.198 19.000 -0.227 0.000 0.818 26 A HN 0.389 nan 8.150 nan 0.000 0.443 27 R N -0.251 120.044 120.500 -0.341 0.000 2.070 27 R HA -0.113 4.223 4.340 -0.007 0.000 0.233 27 R C 1.942 178.166 176.300 -0.126 0.000 1.137 27 R CA 2.052 57.976 56.100 -0.294 0.000 0.945 27 R CB -0.560 29.519 30.300 -0.368 0.000 0.845 27 R HN 0.272 nan 8.270 nan 0.000 0.430 28 V N 1.435 121.309 119.914 -0.067 0.000 2.332 28 V HA -0.244 3.872 4.120 -0.007 0.000 0.248 28 V C 2.592 178.675 176.094 -0.019 0.000 1.055 28 V CA 1.934 64.224 62.300 -0.017 0.000 1.038 28 V CB -0.916 30.918 31.823 0.018 0.000 0.651 28 V HN 0.585 nan 8.190 nan 0.000 0.450 29 A N -0.672 122.132 122.820 -0.027 0.000 1.902 29 A HA -0.289 4.027 4.320 -0.007 0.000 0.217 29 A C 2.208 179.777 177.584 -0.024 0.000 1.181 29 A CA 2.006 54.034 52.037 -0.015 0.000 0.623 29 A CB -0.470 18.521 19.000 -0.016 0.000 0.818 29 A HN 0.634 nan 8.150 nan 0.000 0.443 30 Q N -0.715 119.056 119.800 -0.049 0.000 2.123 30 Q HA -0.163 4.173 4.340 -0.007 0.000 0.199 30 Q C 1.879 177.861 176.000 -0.031 0.000 0.966 30 Q CA 1.356 57.133 55.803 -0.045 0.000 0.845 30 Q CB -0.185 28.512 28.738 -0.068 0.000 0.907 30 Q HN 0.762 nan 8.270 nan 0.000 0.439 31 E N 0.476 120.656 120.200 -0.033 0.000 2.209 31 E HA -0.175 4.171 4.350 -0.007 0.000 0.196 31 E C 1.270 177.867 176.600 -0.005 0.000 0.993 31 E CA 0.708 57.098 56.400 -0.018 0.000 0.819 31 E CB 0.168 29.859 29.700 -0.015 0.000 0.745 31 E HN 0.229 nan 8.360 nan 0.000 0.477 32 Q N -0.823 118.976 119.800 -0.001 0.000 2.222 32 Q HA 0.132 4.468 4.340 -0.007 0.000 0.206 32 Q C 0.859 176.869 176.000 0.016 0.000 0.877 32 Q CA 0.521 56.332 55.803 0.013 0.000 0.958 32 Q CB 1.264 30.016 28.738 0.024 0.000 1.075 32 Q HN 0.404 nan 8.270 nan 0.000 0.483 33 G N 0.455 109.259 108.800 0.006 0.000 2.176 33 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.253 33 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.253 33 G C 0.441 175.344 174.900 0.004 0.000 0.979 33 G CA 0.107 45.211 45.100 0.007 0.000 0.641 33 G HN 0.592 nan 8.290 nan 0.000 0.530 34 A N 0.139 122.960 122.820 0.002 0.000 2.445 34 A HA 0.581 4.896 4.320 -0.007 0.000 0.242 34 A C 0.519 178.097 177.584 -0.009 0.000 1.075 34 A CA 0.359 52.395 52.037 -0.001 0.000 0.777 34 A CB 0.308 19.307 19.000 -0.001 0.000 1.013 34 A HN 0.376 nan 8.150 nan 0.000 0.493 35 Q N 1.640 121.435 119.800 -0.008 0.000 2.340 35 Q HA 0.479 4.815 4.340 -0.007 0.000 0.259 35 Q C -0.827 175.165 176.000 -0.014 0.000 0.964 35 Q CA 0.026 55.822 55.803 -0.012 0.000 0.900 35 Q CB 1.340 30.073 28.738 -0.008 0.000 1.228 35 Q HN 0.637 nan 8.270 nan 0.000 0.449 36 L N 1.540 122.751 121.223 -0.021 0.000 2.344 36 L HA 0.660 4.996 4.340 -0.007 0.000 0.272 36 L C -0.109 176.749 176.870 -0.019 0.000 1.035 36 L CA -1.193 53.634 54.840 -0.022 0.000 0.807 36 L CB 1.571 43.609 42.059 -0.034 0.000 1.237 36 L HN 0.187 nan 8.230 nan 0.000 0.442 37 V N 3.335 123.239 119.914 -0.017 0.000 2.540 37 V HA 0.465 4.581 4.120 -0.007 0.000 0.302 37 V C -0.105 175.981 176.094 -0.013 0.000 1.035 37 V CA -0.487 61.804 62.300 -0.015 0.000 0.873 37 V CB 2.059 33.873 31.823 -0.015 0.000 0.992 37 V HN 0.488 nan 8.190 nan 0.000 0.428 38 L N 4.107 125.323 121.223 -0.011 0.000 2.325 38 L HA 0.789 5.125 4.340 -0.007 0.000 0.278 38 L C 0.273 177.142 176.870 -0.002 0.000 1.023 38 L CA -0.420 54.418 54.840 -0.004 0.000 0.811 38 L CB 2.150 44.209 42.059 -0.000 0.000 1.249 38 L HN 0.779 nan 8.230 nan 0.000 0.431 39 T N -0.946 113.611 114.554 0.005 0.000 2.856 39 T HA 0.813 5.159 4.350 -0.007 0.000 0.283 39 T C -0.192 174.526 174.700 0.029 0.000 1.008 39 T CA -0.649 61.456 62.100 0.007 0.000 0.997 39 T CB 1.999 70.869 68.868 0.003 0.000 0.992 39 T HN 0.762 nan 8.240 nan 0.000 0.454 40 G N 1.260 110.084 108.800 0.040 0.000 2.605 40 G HA2 0.655 4.611 3.960 -0.007 0.000 0.296 40 G HA3 0.655 4.611 3.960 -0.007 0.000 0.296 40 G C -1.993 172.991 174.900 0.139 0.000 1.304 40 G CA -0.914 44.230 45.100 0.074 0.000 0.941 40 G HN 0.778 nan 8.290 nan 0.000 0.475 41 F N 1.187 121.127 119.950 -0.017 0.000 2.507 41 F HA 0.542 5.065 4.527 -0.007 0.000 0.325 41 F C 0.661 176.449 175.800 -0.021 0.000 1.116 41 F CA -0.537 57.454 58.000 -0.015 0.000 0.930 41 F CB 2.026 41.008 39.000 -0.030 0.000 1.146 41 F HN 0.735 nan 8.300 nan 0.000 0.447 42 D N 2.199 122.197 120.400 -0.670 0.000 4.018 42 D HA -0.256 4.380 4.640 -0.007 0.000 0.207 42 D C 0.321 176.404 176.300 -0.361 0.000 1.219 42 D CA 1.711 55.250 54.000 -0.770 0.000 2.366 42 D CB -0.506 39.467 40.800 -1.379 0.000 1.202 42 D HN 0.590 nan 8.370 nan 0.000 0.414 43 R N 1.143 121.474 120.500 -0.282 0.000 4.306 43 R HA 0.223 4.558 4.340 -0.007 0.000 0.266 43 R C 1.139 177.383 176.300 -0.093 0.000 1.624 43 R CA -0.256 55.750 56.100 -0.157 0.000 1.487 43 R CB -0.231 29.996 30.300 -0.122 0.000 1.441 43 R HN 0.410 nan 8.270 nan 0.000 0.750 44 L N 0.332 121.504 121.223 -0.086 0.000 2.093 44 L HA -0.091 4.245 4.340 -0.007 0.000 0.208 44 L C 2.199 179.046 176.870 -0.038 0.000 1.085 44 L CA 1.573 56.382 54.840 -0.052 0.000 0.755 44 L CB -0.394 41.635 42.059 -0.049 0.000 0.904 44 L HN 0.303 nan 8.230 nan 0.000 0.435 45 R N -0.340 120.134 120.500 -0.043 0.000 2.075 45 R HA -0.178 4.158 4.340 -0.007 0.000 0.232 45 R C 2.157 178.440 176.300 -0.029 0.000 1.126 45 R CA 0.999 57.080 56.100 -0.033 0.000 0.963 45 R CB -0.614 29.665 30.300 -0.035 0.000 0.858 45 R HN 0.196 nan 8.270 nan 0.000 0.435 46 L N 1.401 122.603 121.223 -0.036 0.000 2.017 46 L HA -0.111 4.225 4.340 -0.007 0.000 0.208 46 L C 2.069 178.927 176.870 -0.019 0.000 1.073 46 L CA 1.635 56.456 54.840 -0.031 0.000 0.745 46 L CB -0.283 41.753 42.059 -0.040 0.000 0.894 46 L HN 0.077 nan 8.230 nan 0.000 0.432 47 I N -0.840 119.722 120.570 -0.014 0.000 2.315 47 I HA -0.281 3.885 4.170 -0.007 0.000 0.248 47 I C 2.593 178.721 176.117 0.019 0.000 1.117 47 I CA 1.350 62.656 61.300 0.010 0.000 1.404 47 I CB -0.430 37.580 38.000 0.016 0.000 1.071 47 I HN 0.474 nan 8.210 nan 0.000 0.419 48 Q N 1.240 121.043 119.800 0.004 0.000 2.096 48 Q HA -0.277 4.059 4.340 -0.007 0.000 0.204 48 Q C 2.398 178.406 176.000 0.013 0.000 0.982 48 Q CA 1.781 57.588 55.803 0.007 0.000 0.850 48 Q CB -0.042 28.693 28.738 -0.004 0.000 0.901 48 Q HN 0.357 nan 8.270 nan 0.000 0.422 49 R N -0.153 120.350 120.500 0.004 0.000 2.081 49 R HA -0.129 4.207 4.340 -0.007 0.000 0.235 49 R C 2.184 178.492 176.300 0.013 0.000 1.131 49 R CA 1.362 57.463 56.100 0.002 0.000 0.960 49 R CB -0.123 30.170 30.300 -0.012 0.000 0.856 49 R HN 0.301 nan 8.270 nan 0.000 0.436 50 I N 1.150 121.727 120.570 0.012 0.000 2.226 50 I HA -0.213 3.953 4.170 -0.007 0.000 0.245 50 I C 2.342 178.545 176.117 0.144 0.000 1.100 50 I CA 1.982 63.287 61.300 0.009 0.000 1.374 50 I CB -1.436 36.544 38.000 -0.032 0.000 1.057 50 I HN 0.396 nan 8.210 nan 0.000 0.413 51 T N -2.435 112.209 114.554 0.150 0.000 3.072 51 T HA -0.096 4.250 4.350 -0.007 0.000 0.266 51 T C 1.308 176.069 174.700 0.102 0.000 1.127 51 T CA 0.746 62.946 62.100 0.167 0.000 1.107 51 T CB -0.370 68.552 68.868 0.091 0.000 0.910 51 T HN 0.120 nan 8.240 nan 0.000 0.513 52 D N 1.672 122.117 120.400 0.075 0.000 2.309 52 D HA -0.003 4.633 4.640 -0.007 0.000 0.212 52 D C 2.166 178.507 176.300 0.068 0.000 0.968 52 D CA 0.652 54.683 54.000 0.051 0.000 0.882 52 D CB -0.170 40.648 40.800 0.030 0.000 0.918 52 D HN 0.487 nan 8.370 nan 0.000 0.503 53 R N -0.501 120.077 120.500 0.129 0.000 2.275 53 R HA 0.167 4.503 4.340 -0.007 0.000 0.199 53 R C 0.658 177.060 176.300 0.170 0.000 0.989 53 R CA -0.098 56.100 56.100 0.164 0.000 1.016 53 R CB 0.211 30.632 30.300 0.202 0.000 0.918 53 R HN 0.158 nan 8.270 nan 0.000 0.473 54 L N 1.222 122.498 121.223 0.089 0.000 2.482 54 L HA 0.041 4.377 4.340 -0.007 0.000 0.273 54 L C -1.222 175.618 176.870 -0.049 0.000 1.228 54 L CA -1.338 53.445 54.840 -0.094 0.000 0.827 54 L CB 0.251 42.203 42.059 -0.180 0.000 1.099 54 L HN -0.146 nan 8.230 nan 0.000 0.494 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C -0.453 176.828 177.300 -0.032 0.000 1.150 55 P CA 1.129 64.204 63.100 -0.043 0.000 0.843 55 P CB 0.242 31.911 31.700 -0.052 0.000 0.787 56 A N -1.743 121.051 122.820 -0.042 0.000 2.498 56 A HA 0.577 4.893 4.320 -0.007 0.000 0.298 56 A C -0.768 176.800 177.584 -0.028 0.000 1.075 56 A CA -0.770 51.250 52.037 -0.029 0.000 0.714 56 A CB 1.090 20.074 19.000 -0.027 0.000 1.299 56 A HN -0.196 nan 8.150 nan 0.000 0.407 57 K N 1.035 121.425 120.400 -0.016 0.000 2.379 57 K HA 0.548 4.864 4.320 -0.007 0.000 0.284 57 K C -0.121 176.469 176.600 -0.016 0.000 1.044 57 K CA 0.765 57.045 56.287 -0.012 0.000 0.974 57 K CB 0.472 32.968 32.500 -0.007 0.000 0.962 57 K HN 0.991 nan 8.250 nan 0.000 0.474 58 A N 5.630 128.440 122.820 -0.018 0.000 2.355 58 A HA 0.647 4.963 4.320 -0.007 0.000 0.324 58 A C -2.475 175.101 177.584 -0.014 0.000 1.117 58 A CA -1.745 50.281 52.037 -0.019 0.000 0.785 58 A CB 0.541 19.525 19.000 -0.027 0.000 1.254 58 A HN 0.728 nan 8.150 nan 0.000 0.453 59 P HA 0.347 nan 4.420 nan 0.000 0.271 59 P C -1.060 176.232 177.300 -0.013 0.000 1.216 59 P CA -0.113 62.978 63.100 -0.013 0.000 0.776 59 P CB 0.690 32.382 31.700 -0.014 0.000 0.881 60 L N 3.879 125.094 121.223 -0.014 0.000 2.325 60 L HA 0.446 4.782 4.340 -0.007 0.000 0.281 60 L C -1.162 175.695 176.870 -0.023 0.000 1.004 60 L CA -0.511 54.321 54.840 -0.013 0.000 0.823 60 L CB 0.876 42.931 42.059 -0.007 0.000 1.236 60 L HN 0.222 nan 8.230 nan 0.000 0.415 61 L N 3.772 124.979 121.223 -0.027 0.000 2.334 61 L HA 0.534 4.870 4.340 -0.007 0.000 0.276 61 L C 0.082 176.918 176.870 -0.057 0.000 1.014 61 L CA -0.738 54.074 54.840 -0.046 0.000 0.815 61 L CB 1.861 43.893 42.059 -0.046 0.000 1.268 61 L HN 0.625 nan 8.230 nan 0.000 0.428 62 E N 2.738 122.876 120.200 -0.102 0.000 2.324 62 E HA 0.300 4.645 4.350 -0.007 0.000 0.271 62 E C -1.406 175.089 176.600 -0.175 0.000 1.028 62 E CA -0.426 55.896 56.400 -0.131 0.000 0.890 62 E CB 0.996 30.580 29.700 -0.194 0.000 1.004 62 E HN 0.348 nan 8.360 nan 0.000 0.431 63 L N 5.553 126.775 121.223 -0.001 0.000 2.555 63 L HA 0.285 4.621 4.340 -0.007 0.000 0.264 63 L C -1.629 175.404 176.870 0.273 0.000 0.972 63 L CA -0.548 54.360 54.840 0.114 0.000 0.876 63 L CB 1.755 43.847 42.059 0.055 0.000 1.216 63 L HN 0.442 nan 8.230 nan 0.000 0.415 64 D N 3.367 124.065 120.400 0.496 0.000 2.359 64 D HA 0.184 4.820 4.640 -0.007 0.000 0.230 64 D C 1.206 177.503 176.300 -0.004 0.000 1.118 64 D CA -0.167 53.953 54.000 0.201 0.000 0.844 64 D CB 1.756 42.716 40.800 0.266 0.000 1.059 64 D HN 0.421 nan 8.370 nan 0.000 0.493 65 V N 1.997 121.820 119.914 -0.152 0.000 3.078 65 V HA -0.151 3.965 4.120 -0.007 0.000 0.265 65 V C 1.490 177.500 176.094 -0.140 0.000 1.122 65 V CA 1.213 63.460 62.300 -0.089 0.000 1.141 65 V CB -0.759 31.027 31.823 -0.061 0.000 0.735 65 V HN 0.527 nan 8.190 nan 0.000 0.498 66 Q N 0.759 120.380 119.800 -0.299 0.000 2.425 66 Q HA 0.133 4.469 4.340 -0.007 0.000 0.204 66 Q C 0.622 176.544 176.000 -0.130 0.000 0.933 66 Q CA 0.026 55.611 55.803 -0.363 0.000 0.939 66 Q CB 0.033 28.497 28.738 -0.457 0.000 1.044 66 Q HN 0.681 nan 8.270 nan 0.000 0.513 67 N N 1.312 119.930 118.700 -0.137 0.000 2.462 67 N HA -0.010 4.726 4.740 -0.007 0.000 0.242 67 N C 0.432 175.902 175.510 -0.067 0.000 1.010 67 N CA 0.146 53.081 53.050 -0.192 0.000 0.939 67 N CB 1.088 39.234 38.487 -0.569 0.000 1.127 67 N HN -0.021 nan 8.380 nan 0.000 0.509 68 E N 2.793 122.986 120.200 -0.013 0.000 2.118 68 E HA -0.177 4.169 4.350 -0.007 0.000 0.195 68 E C 0.847 177.476 176.600 0.048 0.000 0.992 68 E CA 1.244 57.668 56.400 0.040 0.000 0.804 68 E CB 0.288 30.011 29.700 0.039 0.000 0.741 68 E HN 0.719 nan 8.360 nan 0.000 0.458 69 E N -0.237 119.980 120.200 0.029 0.000 2.072 69 E HA -0.155 4.191 4.350 -0.007 0.000 0.191 69 E C 2.076 178.777 176.600 0.168 0.000 0.985 69 E CA 0.704 57.151 56.400 0.078 0.000 0.801 69 E CB -0.260 29.483 29.700 0.071 0.000 0.750 69 E HN 0.560 nan 8.360 nan 0.000 0.452 70 H N 0.412 119.497 119.070 0.025 0.000 2.352 70 H HA -0.108 4.444 4.556 -0.007 0.000 0.299 70 H C 2.343 177.684 175.328 0.021 0.000 1.097 70 H CA 0.767 56.829 56.048 0.023 0.000 1.311 70 H CB 0.060 29.839 29.762 0.028 0.000 1.377 70 H HN 0.097 nan 8.280 nan 0.000 0.504 71 L N 0.116 121.436 121.223 0.162 0.000 2.109 71 L HA -0.100 4.236 4.340 -0.007 0.000 0.207 71 L C 2.843 179.752 176.870 0.066 0.000 1.086 71 L CA 0.644 55.541 54.840 0.096 0.000 0.760 71 L CB -0.246 41.867 42.059 0.090 0.000 0.910 71 L HN 0.285 nan 8.230 nan 0.000 0.437 72 A N -0.316 122.545 122.820 0.069 0.000 1.969 72 A HA -0.155 4.161 4.320 -0.007 0.000 0.218 72 A C 2.401 180.009 177.584 0.040 0.000 1.169 72 A CA 1.707 53.773 52.037 0.049 0.000 0.635 72 A CB -0.425 18.605 19.000 0.049 0.000 0.810 72 A HN 0.490 nan 8.150 nan 0.000 0.445 73 S N -1.147 114.582 115.700 0.048 0.000 2.548 73 S HA 0.097 4.563 4.470 -0.007 0.000 0.215 73 S C 1.594 176.202 174.600 0.014 0.000 0.976 73 S CA 0.572 58.790 58.200 0.030 0.000 0.908 73 S CB -0.267 62.953 63.200 0.034 0.000 0.781 73 S HN 0.296 nan 8.310 nan 0.000 0.519 74 L N 2.632 123.866 121.223 0.017 0.000 1.970 74 L HA 0.076 4.412 4.340 -0.007 0.000 0.212 74 L C 2.717 179.582 176.870 -0.009 0.000 1.071 74 L CA 2.069 56.909 54.840 0.001 0.000 0.751 74 L CB -1.365 40.699 42.059 0.007 0.000 0.889 74 L HN 0.344 nan 8.230 nan 0.000 0.432 75 A N -0.528 122.287 122.820 -0.009 0.000 1.892 75 A HA -0.184 4.132 4.320 -0.007 0.000 0.218 75 A C 2.367 179.946 177.584 -0.009 0.000 1.188 75 A CA 2.002 54.030 52.037 -0.014 0.000 0.631 75 A CB -1.758 17.234 19.000 -0.014 0.000 0.822 75 A HN 0.578 nan 8.150 nan 0.000 0.447 76 G N -0.769 108.029 108.800 -0.004 0.000 2.476 76 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.218 76 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.218 76 G C 1.778 176.673 174.900 -0.007 0.000 1.164 76 G CA 1.033 46.131 45.100 -0.003 0.000 0.768 76 G HN 0.590 nan 8.290 nan 0.000 0.560 77 R N -0.369 120.125 120.500 -0.011 0.000 2.092 77 R HA 0.015 4.351 4.340 -0.007 0.000 0.231 77 R C 2.689 178.978 176.300 -0.018 0.000 1.119 77 R CA 1.004 57.093 56.100 -0.018 0.000 0.970 77 R CB -0.467 29.816 30.300 -0.028 0.000 0.864 77 R HN 0.313 nan 8.270 nan 0.000 0.440 78 V N 0.569 120.472 119.914 -0.018 0.000 2.343 78 V HA -0.238 3.878 4.120 -0.007 0.000 0.247 78 V C 2.121 178.206 176.094 -0.014 0.000 1.051 78 V CA 2.169 64.458 62.300 -0.018 0.000 1.036 78 V CB -0.562 31.249 31.823 -0.020 0.000 0.654 78 V HN 0.393 nan 8.190 nan 0.000 0.451 79 T N -0.531 114.016 114.554 -0.012 0.000 2.759 79 T HA -0.221 4.125 4.350 -0.007 0.000 0.269 79 T C 1.804 176.499 174.700 -0.008 0.000 1.042 79 T CA 1.686 63.781 62.100 -0.009 0.000 1.140 79 T CB -0.231 68.634 68.868 -0.005 0.000 0.864 79 T HN 0.585 nan 8.240 nan 0.000 0.455 80 E N 0.835 121.030 120.200 -0.009 0.000 2.051 80 E HA -0.091 4.255 4.350 -0.007 0.000 0.192 80 E C 2.562 179.156 176.600 -0.010 0.000 0.991 80 E CA 1.064 57.459 56.400 -0.009 0.000 0.799 80 E CB -0.207 29.487 29.700 -0.010 0.000 0.748 80 E HN 0.487 nan 8.360 nan 0.000 0.449 81 A N 1.391 124.203 122.820 -0.012 0.000 1.930 81 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 81 A C 2.209 179.787 177.584 -0.011 0.000 1.175 81 A CA 1.394 53.423 52.037 -0.013 0.000 0.627 81 A CB -0.631 18.360 19.000 -0.015 0.000 0.815 81 A HN 0.435 nan 8.150 nan 0.000 0.443 82 I N -4.609 115.955 120.570 -0.010 0.000 3.783 82 I HA 0.485 4.651 4.170 -0.007 0.000 0.310 82 I C 0.808 176.921 176.117 -0.007 0.000 1.274 82 I CA 0.513 61.808 61.300 -0.009 0.000 1.294 82 I CB -0.103 37.892 38.000 -0.009 0.000 1.051 82 I HN 0.440 nan 8.210 nan 0.000 0.435 83 G N 1.964 110.760 108.800 -0.006 0.000 3.067 83 G HA2 0.157 4.113 3.960 -0.007 0.000 0.686 83 G HA3 0.157 4.113 3.960 -0.007 0.000 0.686 83 G C -0.198 174.700 174.900 -0.003 0.000 1.119 83 G CA -0.523 44.575 45.100 -0.004 0.000 0.790 83 G HN 0.775 nan 8.290 nan 0.000 0.605 84 A N 0.867 123.686 122.820 -0.002 0.000 2.540 84 A HA 0.675 4.991 4.320 -0.007 0.000 0.239 84 A C 2.086 179.671 177.584 0.001 0.000 1.061 84 A CA 2.264 54.301 52.037 -0.000 0.000 0.758 84 A CB 0.111 19.111 19.000 0.000 0.000 0.991 84 A HN 2.985 nan 8.150 nan 0.000 0.502 85 G N 1.775 110.577 108.800 0.002 0.000 2.179 85 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.260 85 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.260 85 G C 0.110 175.011 174.900 0.003 0.000 0.977 85 G CA 0.364 45.466 45.100 0.003 0.000 0.641 85 G HN 0.866 nan 8.290 nan 0.000 0.533 86 N N 0.367 119.067 118.700 0.001 0.000 2.430 86 N HA 0.655 5.391 4.740 -0.007 0.000 0.298 86 N C -0.023 175.486 175.510 -0.001 0.000 1.130 86 N CA -0.166 52.883 53.050 -0.000 0.000 0.894 86 N CB 1.505 39.991 38.487 -0.002 0.000 1.209 86 N HN 0.381 nan 8.380 nan 0.000 0.503 87 K N 0.530 120.929 120.400 -0.001 0.000 2.395 87 K HA 0.537 4.853 4.320 -0.007 0.000 0.245 87 K C -0.410 176.185 176.600 -0.008 0.000 1.017 87 K CA -0.755 55.529 56.287 -0.004 0.000 0.852 87 K CB 1.924 34.425 32.500 0.002 0.000 1.311 87 K HN 0.225 nan 8.250 nan 0.000 0.452 88 L N 1.342 122.556 121.223 -0.016 0.000 2.418 88 L HA 0.127 4.463 4.340 -0.007 0.000 0.265 88 L C 0.589 177.451 176.870 -0.014 0.000 1.143 88 L CA 0.042 54.872 54.840 -0.017 0.000 0.809 88 L CB 0.600 42.642 42.059 -0.028 0.000 1.124 88 L HN 0.680 nan 8.230 nan 0.000 0.456 89 D N 0.916 121.310 120.400 -0.009 0.000 2.423 89 D HA 0.181 4.817 4.640 -0.007 0.000 0.208 89 D C 0.517 176.815 176.300 -0.004 0.000 1.068 89 D CA 0.372 54.368 54.000 -0.006 0.000 0.860 89 D CB 1.349 42.148 40.800 -0.001 0.000 0.992 89 D HN 0.644 nan 8.370 nan 0.000 0.504 90 G N 0.091 108.888 108.800 -0.005 0.000 2.718 90 G HA2 0.510 4.466 3.960 -0.007 0.000 0.295 90 G HA3 0.510 4.466 3.960 -0.007 0.000 0.295 90 G C -1.552 173.347 174.900 -0.003 0.000 1.421 90 G CA -0.345 44.756 45.100 0.002 0.000 0.902 90 G HN -0.075 nan 8.290 nan 0.000 0.501 91 V N 0.723 120.639 119.914 0.003 0.000 2.623 91 V HA 0.536 4.652 4.120 -0.007 0.000 0.304 91 V C -0.586 175.535 176.094 0.046 0.000 1.054 91 V CA -0.687 61.615 62.300 0.003 0.000 0.882 91 V CB 1.869 33.669 31.823 -0.039 0.000 1.002 91 V HN 0.644 nan 8.190 nan 0.000 0.424 92 V N 4.364 124.316 119.914 0.063 0.000 2.378 92 V HA 0.396 4.512 4.120 -0.007 0.000 0.288 92 V C -0.231 175.953 176.094 0.149 0.000 1.016 92 V CA -0.616 61.751 62.300 0.112 0.000 0.840 92 V CB 1.442 33.315 31.823 0.084 0.000 0.994 92 V HN 0.879 nan 8.190 nan 0.000 0.431 93 H N 3.932 123.077 119.070 0.125 0.000 2.652 93 H HA 0.405 4.957 4.556 -0.007 0.000 0.298 93 H C -0.354 175.059 175.328 0.142 0.000 1.076 93 H CA 0.102 56.241 56.048 0.151 0.000 1.360 93 H CB 1.555 31.491 29.762 0.290 0.000 1.421 93 H HN 0.604 nan 8.280 nan 0.000 0.464 94 S N 7.109 122.799 115.700 -0.017 0.000 2.300 94 S HA 0.399 4.865 4.470 -0.007 0.000 0.172 94 S C -0.781 173.793 174.600 -0.043 0.000 1.484 94 S CA -0.536 57.694 58.200 0.049 0.000 1.265 94 S CB -0.706 62.541 63.200 0.078 0.000 1.313 94 S HN 0.602 nan 8.310 nan 0.000 0.387 95 I N 1.421 121.906 120.570 -0.143 0.000 2.686 95 I HA 0.767 4.933 4.170 -0.007 0.000 0.295 95 I C 0.163 176.305 176.117 0.042 0.000 1.114 95 I CA -0.673 60.536 61.300 -0.151 0.000 1.038 95 I CB 2.453 40.188 38.000 -0.442 0.000 1.238 95 I HN 0.524 nan 8.210 nan 0.000 0.420 96 G N 4.319 113.167 108.800 0.079 0.000 2.579 96 G HA2 0.652 4.608 3.960 -0.007 0.000 0.292 96 G HA3 0.652 4.608 3.960 -0.007 0.000 0.292 96 G C -2.253 172.771 174.900 0.207 0.000 1.484 96 G CA -0.400 44.786 45.100 0.143 0.000 0.813 96 G HN 0.371 nan 8.290 nan 0.000 0.515 97 F N 0.578 120.527 119.950 -0.000 0.000 2.688 97 F HA 0.817 5.340 4.527 -0.007 0.000 0.308 97 F C -1.443 174.345 175.800 -0.020 0.000 1.117 97 F CA -1.084 56.907 58.000 -0.015 0.000 0.976 97 F CB 2.514 41.487 39.000 -0.045 0.000 1.291 97 F HN 0.664 nan 8.300 nan 0.000 0.439 98 M N 7.067 126.070 119.600 -0.995 0.000 2.277 98 M HA 0.574 5.050 4.480 -0.007 0.000 0.282 98 M C -2.883 172.757 176.300 -1.101 0.000 1.074 98 M CA -2.097 52.745 55.300 -0.764 0.000 0.954 98 M CB 2.202 34.584 32.600 -0.362 0.000 1.672 98 M HN 0.223 nan 8.290 nan 0.000 0.471 99 P HA 0.062 nan 4.420 nan 0.000 0.267 99 P C 0.077 177.233 177.300 -0.239 0.000 1.201 99 P CA -0.041 62.851 63.100 -0.346 0.000 0.775 99 P CB 0.537 32.175 31.700 -0.104 0.000 0.854 100 Q N 1.105 120.829 119.800 -0.126 0.000 2.152 100 Q HA -0.160 4.176 4.340 -0.007 0.000 0.206 100 Q C 1.878 177.853 176.000 -0.041 0.000 0.985 100 Q CA 2.451 58.213 55.803 -0.069 0.000 0.863 100 Q CB -1.285 27.442 28.738 -0.019 0.000 0.904 100 Q HN 0.676 nan 8.270 nan 0.000 0.422 101 T N -2.727 111.801 114.554 -0.043 0.000 2.897 101 T HA -0.076 4.270 4.350 -0.007 0.000 0.271 101 T C 1.626 176.326 174.700 0.000 0.000 1.084 101 T CA 1.273 63.360 62.100 -0.022 0.000 1.123 101 T CB -0.404 68.436 68.868 -0.047 0.000 0.865 101 T HN 0.319 nan 8.240 nan 0.000 0.496 102 G N 0.629 109.410 108.800 -0.031 0.000 3.233 102 G HA2 0.459 4.415 3.960 -0.007 0.000 0.227 102 G HA3 0.459 4.415 3.960 -0.007 0.000 0.227 102 G C 0.152 175.139 174.900 0.144 0.000 1.175 102 G CA -0.365 44.789 45.100 0.090 0.000 0.781 102 G HN 0.340 nan 8.290 nan 0.000 0.542 103 M N -1.015 118.625 119.600 0.067 0.000 2.631 103 M HA 0.592 5.068 4.480 -0.007 0.000 0.288 103 M C 0.866 177.201 176.300 0.059 0.000 1.260 103 M CA -0.096 55.228 55.300 0.040 0.000 0.842 103 M CB 1.008 33.588 32.600 -0.032 0.000 1.743 103 M HN 0.407 nan 8.290 nan 0.000 0.461 104 G N 1.725 110.562 108.800 0.062 0.000 2.556 104 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.283 104 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.283 104 G C 0.451 175.387 174.900 0.060 0.000 1.177 104 G CA 0.433 45.567 45.100 0.057 0.000 0.978 104 G HN 1.011 nan 8.290 nan 0.000 0.554 105 I N -0.559 120.040 120.570 0.049 0.000 3.684 105 I HA 0.306 4.472 4.170 -0.007 0.000 0.304 105 I C 0.421 176.570 176.117 0.053 0.000 1.278 105 I CA -0.066 61.261 61.300 0.045 0.000 1.272 105 I CB -0.295 37.726 38.000 0.035 0.000 1.029 105 I HN 0.177 nan 8.210 nan 0.000 0.458 106 N N 4.018 122.755 118.700 0.062 0.000 2.475 106 N HA 0.227 4.963 4.740 -0.007 0.000 0.267 106 N C -2.299 173.271 175.510 0.101 0.000 1.169 106 N CA -1.081 52.011 53.050 0.071 0.000 0.947 106 N CB 0.277 38.801 38.487 0.061 0.000 1.061 106 N HN 0.059 nan 8.380 nan 0.000 0.466 107 P HA -0.060 nan 4.420 nan 0.000 0.262 107 P C 0.786 178.199 177.300 0.189 0.000 1.182 107 P CA -0.055 63.115 63.100 0.117 0.000 0.761 107 P CB 0.293 32.061 31.700 0.114 0.000 0.795 108 F N 3.756 123.701 119.950 -0.008 0.000 2.087 108 F HA -0.242 4.281 4.527 -0.006 0.000 0.299 108 F C 1.619 177.643 175.800 0.373 0.000 1.100 108 F CA 1.766 59.799 58.000 0.055 0.000 1.226 108 F CB -0.388 38.437 39.000 -0.291 0.000 0.983 108 F HN 0.216 nan 8.300 nan 0.000 0.479 109 F N 0.307 120.428 119.950 0.285 0.000 2.699 109 F HA -0.058 4.465 4.527 -0.007 0.000 0.298 109 F C 1.841 177.704 175.800 0.106 0.000 1.154 109 F CA 0.712 58.828 58.000 0.193 0.000 1.457 109 F CB -0.939 38.171 39.000 0.183 0.000 1.106 109 F HN 0.023 nan 8.300 nan 0.000 0.585 110 D N -0.408 120.152 120.400 0.267 0.000 2.349 110 D HA 0.172 4.808 4.640 -0.007 0.000 0.214 110 D C 0.908 177.240 176.300 0.052 0.000 1.063 110 D CA 0.190 54.275 54.000 0.141 0.000 0.847 110 D CB 0.036 40.908 40.800 0.119 0.000 0.933 110 D HN 0.022 nan 8.370 nan 0.000 0.513 111 A N 2.635 125.466 122.820 0.018 0.000 2.396 111 A HA 0.397 4.713 4.320 -0.007 0.000 0.279 111 A C -2.112 175.330 177.584 -0.236 0.000 1.165 111 A CA -0.961 50.981 52.037 -0.159 0.000 0.824 111 A CB 0.079 18.867 19.000 -0.353 0.000 1.100 111 A HN -0.082 nan 8.150 nan 0.000 0.516 112 P HA -0.003 nan 4.420 nan 0.000 0.272 112 P C 0.284 177.460 177.300 -0.208 0.000 1.223 112 P CA -0.083 62.935 63.100 -0.136 0.000 0.784 112 P CB 0.430 32.078 31.700 -0.087 0.000 0.923 113 Y N 2.429 122.581 120.300 -0.247 0.000 2.274 113 Y HA -0.180 4.366 4.550 -0.007 0.000 0.290 113 Y C 2.392 178.167 175.900 -0.208 0.000 1.145 113 Y CA 1.980 59.916 58.100 -0.272 0.000 1.203 113 Y CB -0.966 37.378 38.460 -0.193 0.000 0.984 113 Y HN 0.454 nan 8.280 nan 0.000 0.533 114 A N 0.159 122.833 122.820 -0.244 0.000 1.883 114 A HA -0.230 4.086 4.320 -0.007 0.000 0.217 114 A C 2.013 179.426 177.584 -0.285 0.000 1.186 114 A CA 2.145 54.032 52.037 -0.250 0.000 0.624 114 A CB -0.878 18.054 19.000 -0.114 0.000 0.822 114 A HN 0.493 nan 8.150 nan 0.000 0.444 115 D N -0.338 119.911 120.400 -0.251 0.000 2.097 115 D HA -0.108 4.528 4.640 -0.007 0.000 0.195 115 D C 2.106 178.214 176.300 -0.321 0.000 0.989 115 D CA 1.554 55.418 54.000 -0.227 0.000 0.827 115 D CB -0.597 40.081 40.800 -0.204 0.000 0.966 115 D HN 0.207 nan 8.370 nan 0.000 0.456 116 V N 0.627 120.237 119.914 -0.508 0.000 2.343 116 V HA -0.224 3.892 4.120 -0.007 0.000 0.247 116 V C 2.582 178.399 176.094 -0.462 0.000 1.051 116 V CA 1.881 63.846 62.300 -0.557 0.000 1.036 116 V CB -0.614 30.713 31.823 -0.827 0.000 0.654 116 V HN 0.192 nan 8.190 nan 0.000 0.451 117 S N -0.701 114.551 115.700 -0.747 0.000 2.382 117 S HA -0.276 4.190 4.470 -0.007 0.000 0.228 117 S C 2.146 176.616 174.600 -0.217 0.000 1.027 117 S CA 2.120 59.959 58.200 -0.602 0.000 0.991 117 S CB -0.281 62.402 63.200 -0.862 0.000 0.823 117 S HN 0.616 nan 8.310 nan 0.000 0.469 118 K N 0.111 120.414 120.400 -0.162 0.000 2.057 118 K HA -0.060 4.256 4.320 -0.007 0.000 0.207 118 K C 2.181 178.829 176.600 0.080 0.000 1.049 118 K CA 1.372 57.661 56.287 0.003 0.000 0.931 118 K CB -0.870 31.648 32.500 0.030 0.000 0.714 118 K HN 0.441 nan 8.250 nan 0.000 0.440 119 G N 1.438 110.254 108.800 0.027 0.000 2.440 119 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.218 119 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.218 119 G C 1.503 176.450 174.900 0.078 0.000 1.154 119 G CA 0.972 46.096 45.100 0.040 0.000 0.767 119 G HN 0.290 nan 8.290 nan 0.000 0.552 120 I N -0.523 120.080 120.570 0.054 0.000 2.439 120 I HA -0.078 4.088 4.170 -0.007 0.000 0.251 120 I C 2.377 178.609 176.117 0.191 0.000 1.139 120 I CA 0.944 62.310 61.300 0.111 0.000 1.438 120 I CB -0.313 37.739 38.000 0.088 0.000 1.085 120 I HN 0.320 nan 8.210 nan 0.000 0.427 121 H N 1.208 120.302 119.070 0.039 0.000 2.293 121 H HA -0.160 4.392 4.556 -0.007 0.000 0.300 121 H C 2.433 177.848 175.328 0.145 0.000 1.082 121 H CA 1.795 57.884 56.048 0.068 0.000 1.308 121 H CB 0.190 29.932 29.762 -0.033 0.000 1.375 121 H HN 0.175 nan 8.280 nan 0.000 0.495 122 I N 0.007 120.689 120.570 0.187 0.000 2.252 122 I HA -0.215 3.951 4.170 -0.007 0.000 0.245 122 I C 2.177 178.409 176.117 0.192 0.000 1.102 122 I CA 1.252 62.601 61.300 0.082 0.000 1.385 122 I CB -0.038 37.970 38.000 0.014 0.000 1.064 122 I HN 0.245 nan 8.210 nan 0.000 0.414 123 S N -0.198 115.626 115.700 0.207 0.000 2.486 123 S HA 0.246 4.711 4.470 -0.007 0.000 0.220 123 S C 1.605 176.340 174.600 0.225 0.000 1.011 123 S CA 0.689 59.023 58.200 0.222 0.000 0.921 123 S CB 0.506 63.801 63.200 0.158 0.000 0.785 123 S HN 0.509 nan 8.310 nan 0.000 0.517 124 A N -0.091 122.861 122.820 0.219 0.000 1.935 124 A HA 0.349 4.665 4.320 -0.007 0.000 0.202 124 A C 1.581 179.287 177.584 0.203 0.000 1.772 124 A CA -0.034 52.105 52.037 0.168 0.000 1.013 124 A CB -0.987 18.105 19.000 0.153 0.000 1.077 124 A HN 0.338 nan 8.150 nan 0.000 0.565 125 Y N 2.593 122.976 120.300 0.138 0.000 2.207 125 Y HA -0.243 4.303 4.550 -0.007 0.000 0.287 125 Y C 2.649 178.648 175.900 0.166 0.000 1.156 125 Y CA 2.370 60.545 58.100 0.125 0.000 1.182 125 Y CB -0.081 38.425 38.460 0.076 0.000 0.979 125 Y HN 0.395 nan 8.280 nan 0.000 0.521 126 S N -1.197 114.689 115.700 0.311 0.000 2.474 126 S HA -0.255 4.211 4.470 -0.007 0.000 0.235 126 S C 1.829 176.515 174.600 0.144 0.000 0.997 126 S CA 0.930 59.274 58.200 0.240 0.000 0.949 126 S CB -1.180 62.218 63.200 0.330 0.000 0.766 126 S HN 0.657 nan 8.310 nan 0.000 0.517 127 Y N 2.547 122.770 120.300 -0.129 0.000 2.145 127 Y HA 0.023 4.569 4.550 -0.006 0.000 0.286 127 Y C 2.629 178.425 175.900 -0.174 0.000 1.145 127 Y CA 0.980 58.886 58.100 -0.323 0.000 1.148 127 Y CB -0.921 37.268 38.460 -0.453 0.000 0.981 127 Y HN 0.341 nan 8.280 nan 0.000 0.507 128 A N -0.915 121.811 122.820 -0.156 0.000 1.898 128 A HA -0.160 4.156 4.320 -0.007 0.000 0.216 128 A C 2.394 179.809 177.584 -0.282 0.000 1.181 128 A CA 1.906 53.796 52.037 -0.244 0.000 0.620 128 A CB -1.110 17.720 19.000 -0.285 0.000 0.819 128 A HN 0.481 nan 8.150 nan 0.000 0.442 129 S N -0.228 115.286 115.700 -0.310 0.000 2.359 129 S HA -0.201 4.265 4.470 -0.007 0.000 0.224 129 S C 2.037 176.580 174.600 -0.095 0.000 1.035 129 S CA 1.892 59.995 58.200 -0.162 0.000 1.018 129 S CB -0.418 62.774 63.200 -0.013 0.000 0.876 129 S HN 0.577 nan 8.310 nan 0.000 0.448 130 M N 0.906 120.452 119.600 -0.091 0.000 2.132 130 M HA -0.061 4.415 4.480 -0.007 0.000 0.263 130 M C 2.551 178.755 176.300 -0.160 0.000 1.065 130 M CA 1.326 56.576 55.300 -0.084 0.000 1.122 130 M CB -0.570 32.014 32.600 -0.026 0.000 1.365 130 M HN 0.415 nan 8.290 nan 0.000 0.411 131 A N 0.497 123.163 122.820 -0.256 0.000 1.902 131 A HA -0.219 4.097 4.320 -0.007 0.000 0.217 131 A C 2.128 179.596 177.584 -0.193 0.000 1.181 131 A CA 1.995 53.877 52.037 -0.260 0.000 0.623 131 A CB -0.705 18.112 19.000 -0.305 0.000 0.818 131 A HN 0.447 nan 8.150 nan 0.000 0.443 132 K N -0.340 119.970 120.400 -0.149 0.000 2.074 132 K HA -0.175 4.141 4.320 -0.007 0.000 0.209 132 K C 2.110 178.656 176.600 -0.090 0.000 1.048 132 K CA 1.465 57.693 56.287 -0.099 0.000 0.926 132 K CB -0.328 32.132 32.500 -0.067 0.000 0.713 132 K HN 0.395 nan 8.250 nan 0.000 0.444 133 A N 0.579 123.350 122.820 -0.082 0.000 1.929 133 A HA -0.043 4.273 4.320 -0.007 0.000 0.216 133 A C 1.973 179.508 177.584 -0.081 0.000 1.176 133 A CA 1.150 53.153 52.037 -0.057 0.000 0.628 133 A CB -0.218 18.762 19.000 -0.033 0.000 0.816 133 A HN 0.323 nan 8.150 nan 0.000 0.444 134 L N -1.291 119.860 121.223 -0.120 0.000 2.515 134 L HA 0.177 4.512 4.340 -0.007 0.000 0.223 134 L C 2.196 178.947 176.870 -0.198 0.000 1.079 134 L CA -0.001 54.763 54.840 -0.127 0.000 0.857 134 L CB -0.222 41.772 42.059 -0.109 0.000 1.050 134 L HN 0.269 nan 8.230 nan 0.000 0.476 135 L N 0.785 121.824 121.223 -0.307 0.000 2.043 135 L HA -0.177 4.159 4.340 -0.007 0.000 0.212 135 L C -0.352 176.156 176.870 -0.603 0.000 1.075 135 L CA 1.669 56.158 54.840 -0.585 0.000 0.752 135 L CB -1.365 40.167 42.059 -0.878 0.000 0.891 135 L HN 0.214 nan 8.230 nan 0.000 0.432 136 P HA -0.136 nan 4.420 nan 0.000 0.226 136 P C 0.860 178.150 177.300 -0.015 0.000 1.146 136 P CA 1.283 64.352 63.100 -0.051 0.000 0.773 136 P CB -0.083 31.622 31.700 0.009 0.000 0.772 137 I N -7.148 113.382 120.570 -0.067 0.000 3.569 137 I HA 0.373 4.539 4.170 -0.007 0.000 0.334 137 I C 0.010 176.101 176.117 -0.043 0.000 1.570 137 I CA -0.251 61.029 61.300 -0.033 0.000 1.082 137 I CB -0.158 37.826 38.000 -0.028 0.000 1.323 137 I HN -0.282 nan 8.210 nan 0.000 0.489 138 M N 1.371 120.934 119.600 -0.062 0.000 2.436 138 M HA 0.417 4.893 4.480 -0.007 0.000 0.331 138 M C -0.498 175.808 176.300 0.010 0.000 1.135 138 M CA -0.254 55.018 55.300 -0.048 0.000 0.987 138 M CB 1.980 34.518 32.600 -0.103 0.000 1.687 138 M HN 0.215 nan 8.290 nan 0.000 0.445 139 N N 2.341 121.047 118.700 0.011 0.000 2.513 139 N HA 0.334 5.070 4.740 -0.007 0.000 0.274 139 N C -2.540 172.991 175.510 0.035 0.000 1.189 139 N CA -1.220 51.845 53.050 0.026 0.000 0.975 139 N CB 0.601 39.095 38.487 0.011 0.000 1.157 139 N HN 0.291 nan 8.380 nan 0.000 0.465 140 P HA 0.052 nan 4.420 nan 0.000 0.267 140 P C 0.679 177.986 177.300 0.013 0.000 1.200 140 P CA 0.488 63.610 63.100 0.036 0.000 0.772 140 P CB 0.504 32.218 31.700 0.024 0.000 0.855 141 G N 0.891 109.696 108.800 0.009 0.000 2.179 141 G HA2 -0.183 3.772 3.960 -0.007 0.000 0.260 141 G HA3 -0.183 3.772 3.960 -0.007 0.000 0.260 141 G C 0.679 175.577 174.900 -0.004 0.000 0.977 141 G CA -0.056 45.039 45.100 -0.008 0.000 0.641 141 G HN 0.903 nan 8.290 nan 0.000 0.533 142 G N -0.513 108.291 108.800 0.006 0.000 2.699 142 G HA2 0.518 4.474 3.960 -0.007 0.000 0.246 142 G HA3 0.518 4.474 3.960 -0.007 0.000 0.246 142 G C 0.128 175.031 174.900 0.006 0.000 1.219 142 G CA 1.050 46.152 45.100 0.002 0.000 0.866 142 G HN 1.428 nan 8.290 nan 0.000 0.572 143 S N -0.832 114.872 115.700 0.007 0.000 2.614 143 S HA 0.562 5.028 4.470 -0.007 0.000 0.275 143 S C -0.731 173.883 174.600 0.022 0.000 1.161 143 S CA -0.767 57.446 58.200 0.021 0.000 0.969 143 S CB 0.751 63.969 63.200 0.031 0.000 1.059 143 S HN 0.463 nan 8.310 nan 0.000 0.482 144 I N 4.248 124.838 120.570 0.033 0.000 2.404 144 I HA 0.594 4.760 4.170 -0.007 0.000 0.293 144 I C -0.866 175.336 176.117 0.140 0.000 0.992 144 I CA -0.905 60.420 61.300 0.042 0.000 1.149 144 I CB 1.990 39.964 38.000 -0.044 0.000 1.315 144 I HN 0.329 nan 8.210 nan 0.000 0.446 145 V N 4.490 124.510 119.914 0.176 0.000 2.638 145 V HA 0.780 4.896 4.120 -0.007 0.000 0.306 145 V C 0.238 176.510 176.094 0.295 0.000 1.052 145 V CA -0.495 61.923 62.300 0.196 0.000 0.885 145 V CB 1.753 33.647 31.823 0.119 0.000 0.999 145 V HN 0.908 nan 8.190 nan 0.000 0.424 146 G N 3.516 112.452 108.800 0.226 0.000 2.537 146 G HA2 0.726 4.682 3.960 -0.007 0.000 0.308 146 G HA3 0.726 4.682 3.960 -0.007 0.000 0.308 146 G C -1.018 173.921 174.900 0.065 0.000 1.237 146 G CA -0.896 44.316 45.100 0.186 0.000 0.968 146 G HN 0.377 nan 8.290 nan 0.000 0.481 147 M N 1.456 121.133 119.600 0.129 0.000 2.238 147 M HA 0.415 4.891 4.480 -0.007 0.000 0.350 147 M C -1.010 175.334 176.300 0.072 0.000 1.138 147 M CA -0.955 54.402 55.300 0.095 0.000 1.040 147 M CB 1.240 33.920 32.600 0.135 0.000 1.639 147 M HN 0.568 nan 8.290 nan 0.000 0.451 148 D N 1.657 122.080 120.400 0.040 0.000 2.423 148 D HA 0.607 5.243 4.640 -0.007 0.000 0.235 148 D C -1.924 174.470 176.300 0.157 0.000 1.011 148 D CA -0.315 53.716 54.000 0.051 0.000 0.963 148 D CB 1.920 42.675 40.800 -0.075 0.000 1.349 148 D HN 0.458 nan 8.370 nan 0.000 0.508 149 F N 1.418 121.374 119.950 0.011 0.000 2.536 149 F HA 0.219 4.742 4.527 -0.006 0.000 0.322 149 F C -0.534 175.265 175.800 -0.002 0.000 1.144 149 F CA -1.059 56.910 58.000 -0.051 0.000 0.924 149 F CB 1.369 40.268 39.000 -0.169 0.000 1.181 149 F HN 0.155 nan 8.300 nan 0.000 0.438 150 D N 8.267 128.410 120.400 -0.428 0.000 2.554 150 D HA 0.009 4.645 4.640 -0.007 0.000 0.251 150 D C -1.952 174.226 176.300 -0.203 0.000 1.213 150 D CA -0.952 52.915 54.000 -0.221 0.000 0.900 150 D CB 0.968 41.679 40.800 -0.149 0.000 1.135 150 D HN 0.257 nan 8.370 nan 0.000 0.522 151 P HA 0.076 nan 4.420 nan 0.000 0.278 151 P C 0.598 177.916 177.300 0.030 0.000 1.502 151 P CA -0.135 62.999 63.100 0.057 0.000 1.114 151 P CB 0.094 31.881 31.700 0.146 0.000 1.541 152 S N -0.547 115.155 115.700 0.003 0.000 2.447 152 S HA -0.004 4.462 4.470 -0.007 0.000 0.233 152 S C 1.014 175.604 174.600 -0.018 0.000 1.006 152 S CA 0.303 58.504 58.200 0.002 0.000 0.957 152 S CB -0.462 62.740 63.200 0.003 0.000 0.773 152 S HN 0.146 nan 8.310 nan 0.000 0.507 153 R N 0.481 120.961 120.500 -0.033 0.000 2.740 153 R HA 0.741 5.077 4.340 -0.007 0.000 0.282 153 R C -0.399 175.883 176.300 -0.031 0.000 0.969 153 R CA -0.364 55.711 56.100 -0.042 0.000 0.918 153 R CB 1.723 31.987 30.300 -0.060 0.000 1.175 153 R HN 0.259 nan 8.270 nan 0.000 0.464 154 A N 3.210 125.999 122.820 -0.052 0.000 2.346 154 A HA 0.615 4.931 4.320 -0.007 0.000 0.252 154 A C 0.081 177.645 177.584 -0.033 0.000 1.089 154 A CA -0.183 51.817 52.037 -0.063 0.000 0.797 154 A CB 0.372 19.284 19.000 -0.146 0.000 1.047 154 A HN 0.819 nan 8.150 nan 0.000 0.494 155 M N -0.963 118.634 119.600 -0.004 0.000 2.682 155 M HA 0.590 5.066 4.480 -0.007 0.000 0.272 155 M C -3.047 173.274 176.300 0.036 0.000 1.232 155 M CA -1.785 53.532 55.300 0.029 0.000 0.849 155 M CB 0.800 33.456 32.600 0.094 0.000 1.695 155 M HN 0.275 nan 8.290 nan 0.000 0.481 156 P HA 0.377 nan 4.420 nan 0.000 0.268 156 P C 0.401 177.762 177.300 0.101 0.000 1.208 156 P CA 1.250 64.377 63.100 0.045 0.000 0.777 156 P CB 0.755 32.480 31.700 0.042 0.000 0.875 157 A N 0.846 123.722 122.820 0.093 0.000 2.624 157 A HA -0.355 3.961 4.320 -0.007 0.000 0.235 157 A C 1.675 179.364 177.584 0.176 0.000 0.588 157 A CA 1.716 53.824 52.037 0.118 0.000 1.172 157 A CB -2.816 16.248 19.000 0.107 0.000 1.370 157 A HN 0.547 nan 8.150 nan 0.000 0.695 158 Y N 1.301 121.639 120.300 0.062 0.000 2.373 158 Y HA 0.019 4.566 4.550 -0.006 0.000 0.293 158 Y C 1.495 177.457 175.900 0.102 0.000 1.129 158 Y CA 1.714 59.862 58.100 0.081 0.000 1.226 158 Y CB -0.126 38.424 38.460 0.151 0.000 1.000 158 Y HN 0.729 nan 8.280 nan 0.000 0.549 159 N N -1.581 117.197 118.700 0.130 0.000 1.276 159 N HA -0.388 4.348 4.740 -0.007 0.000 0.137 159 N C 0.824 176.391 175.510 0.094 0.000 0.642 159 N CA 2.181 55.298 53.050 0.112 0.000 0.986 159 N CB -1.728 36.884 38.487 0.208 0.000 1.277 159 N HN 0.469 nan 8.380 nan 0.000 0.495 160 W N 0.009 121.388 121.300 0.133 0.000 2.519 160 W HA 0.143 4.799 4.660 -0.006 0.000 0.266 160 W C 2.493 178.962 176.519 -0.083 0.000 1.253 160 W CA 0.579 57.955 57.345 0.052 0.000 1.274 160 W CB -0.253 29.160 29.460 -0.078 0.000 1.114 160 W HN 0.376 nan 8.180 nan 0.000 0.596 161 M N 0.268 119.796 119.600 -0.119 0.000 2.229 161 M HA -0.143 4.333 4.480 -0.007 0.000 0.264 161 M C 1.913 178.041 176.300 -0.287 0.000 1.063 161 M CA 1.902 56.963 55.300 -0.398 0.000 1.114 161 M CB -1.004 30.995 32.600 -1.002 0.000 1.387 161 M HN -0.185 nan 8.290 nan 0.000 0.420 162 T N -0.707 113.755 114.554 -0.153 0.000 2.720 162 T HA -0.122 4.224 4.350 -0.007 0.000 0.268 162 T C 1.871 176.678 174.700 0.178 0.000 1.037 162 T CA 1.724 63.976 62.100 0.253 0.000 1.144 162 T CB -0.721 68.316 68.868 0.281 0.000 0.864 162 T HN 0.252 nan 8.240 nan 0.000 0.444 163 V N 1.833 121.839 119.914 0.153 0.000 2.343 163 V HA -0.145 3.970 4.120 -0.007 0.000 0.247 163 V C 2.985 179.199 176.094 0.199 0.000 1.051 163 V CA 1.571 63.990 62.300 0.197 0.000 1.036 163 V CB -1.341 30.674 31.823 0.320 0.000 0.654 163 V HN 0.553 nan 8.190 nan 0.000 0.451 164 A N -0.214 122.718 122.820 0.186 0.000 1.908 164 A HA -0.228 4.088 4.320 -0.007 0.000 0.218 164 A C 2.289 179.958 177.584 0.141 0.000 1.181 164 A CA 1.812 53.940 52.037 0.151 0.000 0.627 164 A CB -0.424 18.642 19.000 0.110 0.000 0.818 164 A HN 0.410 nan 8.150 nan 0.000 0.445 165 K N 0.195 120.693 120.400 0.163 0.000 2.057 165 K HA -0.026 4.290 4.320 -0.007 0.000 0.206 165 K C 2.304 178.977 176.600 0.122 0.000 1.050 165 K CA 1.364 57.752 56.287 0.169 0.000 0.935 165 K CB -0.820 31.852 32.500 0.287 0.000 0.715 165 K HN 0.454 nan 8.250 nan 0.000 0.439 166 S N 1.319 117.098 115.700 0.132 0.000 2.374 166 S HA -0.197 4.269 4.470 -0.007 0.000 0.227 166 S C 2.098 176.756 174.600 0.097 0.000 1.037 166 S CA 1.498 59.761 58.200 0.104 0.000 1.024 166 S CB -0.275 62.989 63.200 0.107 0.000 0.861 166 S HN 0.471 nan 8.310 nan 0.000 0.456 167 A N 1.279 124.167 122.820 0.113 0.000 1.877 167 A HA -0.042 4.274 4.320 -0.007 0.000 0.216 167 A C 2.124 179.758 177.584 0.083 0.000 1.186 167 A CA 1.482 53.584 52.037 0.109 0.000 0.620 167 A CB -0.798 18.281 19.000 0.132 0.000 0.822 167 A HN 0.422 nan 8.150 nan 0.000 0.443 168 L N 0.311 121.571 121.223 0.062 0.000 2.043 168 L HA -0.210 4.125 4.340 -0.007 0.000 0.212 168 L C 2.152 178.985 176.870 -0.062 0.000 1.075 168 L CA 2.545 57.377 54.840 -0.014 0.000 0.752 168 L CB -0.684 41.355 42.059 -0.032 0.000 0.891 168 L HN 0.545 nan 8.230 nan 0.000 0.432 169 E N -1.301 118.887 120.200 -0.019 0.000 2.077 169 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 169 E C 2.260 178.875 176.600 0.025 0.000 0.989 169 E CA 1.306 57.690 56.400 -0.026 0.000 0.800 169 E CB -0.196 29.505 29.700 0.003 0.000 0.746 169 E HN 0.541 nan 8.360 nan 0.000 0.452 170 S N 0.100 115.847 115.700 0.078 0.000 2.368 170 S HA -0.113 4.353 4.470 -0.007 0.000 0.224 170 S C 2.147 176.892 174.600 0.241 0.000 1.029 170 S CA 0.717 59.014 58.200 0.162 0.000 0.988 170 S CB -0.073 63.223 63.200 0.161 0.000 0.838 170 S HN 0.054 nan 8.310 nan 0.000 0.462 171 V N 2.739 122.747 119.914 0.158 0.000 2.282 171 V HA -0.221 3.895 4.120 -0.007 0.000 0.249 171 V C 2.409 178.630 176.094 0.212 0.000 1.057 171 V CA 2.271 64.678 62.300 0.179 0.000 1.032 171 V CB -1.186 30.706 31.823 0.115 0.000 0.645 171 V HN 0.621 nan 8.190 nan 0.000 0.447 172 N N 0.407 119.149 118.700 0.070 0.000 2.104 172 N HA -0.216 4.520 4.740 -0.007 0.000 0.190 172 N C 1.933 177.504 175.510 0.101 0.000 1.024 172 N CA 1.723 54.803 53.050 0.050 0.000 0.853 172 N CB -0.235 38.150 38.487 -0.172 0.000 1.008 172 N HN 0.429 nan 8.380 nan 0.000 0.424 173 R N -1.351 119.192 120.500 0.072 0.000 2.120 173 R HA -0.067 4.269 4.340 -0.007 0.000 0.234 173 R C 1.707 177.933 176.300 -0.124 0.000 1.123 173 R CA 1.290 57.369 56.100 -0.035 0.000 0.975 173 R CB -0.363 29.886 30.300 -0.086 0.000 0.866 173 R HN 0.315 nan 8.270 nan 0.000 0.446 174 F N -0.218 119.760 119.950 0.048 0.000 2.234 174 F HA -0.096 4.427 4.527 -0.007 0.000 0.296 174 F C 2.327 178.157 175.800 0.050 0.000 1.089 174 F CA 0.658 58.685 58.000 0.046 0.000 1.343 174 F CB -0.343 38.682 39.000 0.042 0.000 1.040 174 F HN -0.253 nan 8.300 nan 0.000 0.498 175 V N 0.120 120.170 119.914 0.227 0.000 2.332 175 V HA -0.348 3.768 4.120 -0.007 0.000 0.248 175 V C 2.594 178.746 176.094 0.096 0.000 1.055 175 V CA 1.836 64.222 62.300 0.143 0.000 1.038 175 V CB -1.345 30.587 31.823 0.181 0.000 0.651 175 V HN 0.362 nan 8.190 nan 0.000 0.450 176 A N -0.016 122.855 122.820 0.084 0.000 1.908 176 A HA -0.251 4.065 4.320 -0.007 0.000 0.218 176 A C 2.365 179.965 177.584 0.027 0.000 1.181 176 A CA 1.958 54.022 52.037 0.045 0.000 0.627 176 A CB -0.493 18.515 19.000 0.014 0.000 0.818 176 A HN 0.541 nan 8.150 nan 0.000 0.445 177 R N -0.521 119.982 120.500 0.004 0.000 2.081 177 R HA -0.113 4.223 4.340 -0.007 0.000 0.235 177 R C 2.075 178.411 176.300 0.059 0.000 1.131 177 R CA 1.429 57.533 56.100 0.006 0.000 0.960 177 R CB -0.267 30.016 30.300 -0.029 0.000 0.856 177 R HN 0.504 nan 8.270 nan 0.000 0.436 178 E N 0.661 120.917 120.200 0.094 0.000 2.046 178 E HA -0.089 4.256 4.350 -0.007 0.000 0.190 178 E C 2.064 178.778 176.600 0.189 0.000 0.982 178 E CA 1.278 57.758 56.400 0.135 0.000 0.800 178 E CB -0.339 29.436 29.700 0.124 0.000 0.756 178 E HN 0.320 nan 8.360 nan 0.000 0.449 179 A N 1.302 124.198 122.820 0.126 0.000 1.972 179 A HA -0.083 4.233 4.320 -0.007 0.000 0.219 179 A C 2.449 180.135 177.584 0.170 0.000 1.169 179 A CA 1.813 53.929 52.037 0.132 0.000 0.635 179 A CB -1.059 17.965 19.000 0.040 0.000 0.810 179 A HN 0.327 nan 8.150 nan 0.000 0.446 180 G N -0.119 108.745 108.800 0.106 0.000 2.448 180 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.219 180 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.219 180 G C 1.555 176.491 174.900 0.061 0.000 1.127 180 G CA 1.004 46.146 45.100 0.069 0.000 0.766 180 G HN 0.624 nan 8.290 nan 0.000 0.552 181 K N -0.665 119.773 120.400 0.064 0.000 2.211 181 K HA -0.091 4.225 4.320 -0.007 0.000 0.204 181 K C 1.498 177.995 176.600 -0.172 0.000 1.047 181 K CA 0.986 57.234 56.287 -0.064 0.000 0.935 181 K CB -0.175 32.249 32.500 -0.128 0.000 0.728 181 K HN 0.509 nan 8.250 nan 0.000 0.452 182 Y N -0.395 119.901 120.300 -0.007 0.000 2.457 182 Y HA 0.197 4.743 4.550 -0.007 0.000 0.263 182 Y C 1.302 177.196 175.900 -0.010 0.000 1.164 182 Y CA 0.111 58.206 58.100 -0.009 0.000 1.274 182 Y CB 0.771 39.224 38.460 -0.010 0.000 1.097 182 Y HN 0.173 nan 8.280 nan 0.000 0.523 183 G N 0.637 109.502 108.800 0.109 0.000 2.176 183 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.252 183 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.252 183 G C -0.356 174.582 174.900 0.063 0.000 1.024 183 G CA 0.269 45.406 45.100 0.062 0.000 0.755 183 G HN 0.145 nan 8.290 nan 0.000 0.507 184 V N 0.133 120.098 119.914 0.084 0.000 2.581 184 V HA 0.632 4.748 4.120 -0.007 0.000 0.303 184 V C 0.798 176.917 176.094 0.041 0.000 1.041 184 V CA -0.946 61.384 62.300 0.051 0.000 0.907 184 V CB 1.725 33.567 31.823 0.031 0.000 0.994 184 V HN 0.403 nan 8.190 nan 0.000 0.442 185 R N 1.675 122.193 120.500 0.030 0.000 2.500 185 R HA 0.670 5.006 4.340 -0.007 0.000 0.277 185 R C -0.392 175.937 176.300 0.047 0.000 1.026 185 R CA -0.270 55.851 56.100 0.035 0.000 1.058 185 R CB 1.590 31.909 30.300 0.032 0.000 1.078 185 R HN 0.677 nan 8.270 nan 0.000 0.509 186 S N 1.694 117.433 115.700 0.065 0.000 2.594 186 S HA 0.483 4.949 4.470 -0.007 0.000 0.296 186 S C -1.262 173.401 174.600 0.105 0.000 1.124 186 S CA -0.783 57.488 58.200 0.118 0.000 1.011 186 S CB 0.598 63.889 63.200 0.152 0.000 1.016 186 S HN 0.615 nan 8.310 nan 0.000 0.485 187 N N 2.895 121.662 118.700 0.111 0.000 2.494 187 N HA 0.518 5.254 4.740 -0.007 0.000 0.270 187 N C -1.649 173.853 175.510 -0.014 0.000 1.285 187 N CA -0.575 52.494 53.050 0.031 0.000 0.812 187 N CB 1.682 40.183 38.487 0.024 0.000 1.557 187 N HN 0.489 nan 8.380 nan 0.000 0.487 188 L N 0.682 121.849 121.223 -0.093 0.000 2.330 188 L HA 0.648 4.984 4.340 -0.007 0.000 0.271 188 L C -0.347 176.445 176.870 -0.131 0.000 1.013 188 L CA -1.092 53.668 54.840 -0.134 0.000 0.816 188 L CB 2.038 43.972 42.059 -0.208 0.000 1.287 188 L HN 0.104 nan 8.230 nan 0.000 0.435 189 V N 1.758 121.616 119.914 -0.092 0.000 2.357 189 V HA 0.468 4.584 4.120 -0.007 0.000 0.284 189 V C 0.274 176.297 176.094 -0.119 0.000 1.018 189 V CA -0.583 61.659 62.300 -0.095 0.000 0.841 189 V CB 1.444 33.267 31.823 -0.001 0.000 0.991 189 V HN 0.826 nan 8.190 nan 0.000 0.437 190 A N 4.754 127.415 122.820 -0.265 0.000 2.343 190 A HA 0.785 5.101 4.320 -0.007 0.000 0.305 190 A C 0.507 178.056 177.584 -0.057 0.000 1.308 190 A CA -0.021 51.885 52.037 -0.219 0.000 0.949 190 A CB 0.189 18.882 19.000 -0.511 0.000 1.148 190 A HN 1.149 nan 8.150 nan 0.000 0.545 191 A N 2.624 125.476 122.820 0.053 0.000 2.293 191 A HA 0.750 5.066 4.320 -0.007 0.000 0.302 191 A C 0.860 178.443 177.584 -0.001 0.000 1.119 191 A CA 0.083 52.178 52.037 0.098 0.000 0.823 191 A CB 0.443 19.536 19.000 0.156 0.000 1.097 191 A HN 1.391 nan 8.150 nan 0.000 0.491 192 G N 0.294 108.877 108.800 -0.361 0.000 2.653 192 G HA2 0.509 4.465 3.960 -0.007 0.000 0.265 192 G HA3 0.509 4.465 3.960 -0.007 0.000 0.265 192 G C -2.491 172.093 174.900 -0.526 0.000 1.237 192 G CA -1.200 43.210 45.100 -1.150 0.000 0.946 192 G HN 0.592 nan 8.290 nan 0.000 0.522 193 P HA 0.254 nan 4.420 nan 0.000 0.271 193 P C -0.686 176.685 177.300 0.118 0.000 1.220 193 P CA 0.136 63.049 63.100 -0.311 0.000 0.768 193 P CB 1.231 32.687 31.700 -0.408 0.000 0.848 194 I N 3.269 123.850 120.570 0.018 0.000 2.608 194 I HA 0.306 4.472 4.170 -0.007 0.000 0.295 194 I C 0.976 177.079 176.117 -0.023 0.000 1.049 194 I CA -1.092 60.218 61.300 0.017 0.000 1.063 194 I CB 2.151 40.161 38.000 0.017 0.000 1.248 194 I HN 0.240 nan 8.210 nan 0.000 0.424 195 R N 3.465 123.948 120.500 -0.029 0.000 2.605 195 R HA 0.189 4.525 4.340 -0.007 0.000 0.271 195 R C 0.167 176.461 176.300 -0.010 0.000 1.418 195 R CA 0.004 56.091 56.100 -0.022 0.000 1.102 195 R CB -0.176 30.110 30.300 -0.023 0.000 1.131 195 R HN 0.725 nan 8.270 nan 0.000 0.554 196 T N -1.674 112.879 114.554 -0.002 0.000 2.938 196 T HA 0.187 4.533 4.350 -0.007 0.000 0.285 196 T C 1.047 175.758 174.700 0.017 0.000 1.028 196 T CA -1.047 61.064 62.100 0.018 0.000 1.005 196 T CB 1.139 70.027 68.868 0.033 0.000 1.157 196 T HN 0.250 nan 8.240 nan 0.000 0.550 197 L N 1.453 122.691 121.223 0.027 0.000 2.013 197 L HA 0.027 4.363 4.340 -0.007 0.000 0.212 197 L C 2.807 179.702 176.870 0.040 0.000 1.073 197 L CA 2.724 57.582 54.840 0.030 0.000 0.753 197 L CB -1.494 40.588 42.059 0.038 0.000 0.890 197 L HN 0.937 nan 8.230 nan 0.000 0.432 198 A N -0.669 122.182 122.820 0.051 0.000 1.908 198 A HA -0.311 4.005 4.320 -0.007 0.000 0.218 198 A C 2.437 180.036 177.584 0.025 0.000 1.181 198 A CA 2.405 54.475 52.037 0.055 0.000 0.627 198 A CB -0.784 18.256 19.000 0.066 0.000 0.818 198 A HN 0.670 nan 8.150 nan 0.000 0.445 199 M N 0.625 120.228 119.600 0.006 0.000 2.080 199 M HA -0.189 4.287 4.480 -0.007 0.000 0.260 199 M C 2.282 178.581 176.300 -0.002 0.000 1.068 199 M CA 2.662 57.953 55.300 -0.015 0.000 1.109 199 M CB -0.235 32.343 32.600 -0.036 0.000 1.342 199 M HN 0.533 nan 8.290 nan 0.000 0.405 200 S N 0.108 115.812 115.700 0.006 0.000 2.377 200 S HA 0.089 4.555 4.470 -0.007 0.000 0.223 200 S C 2.029 176.639 174.600 0.017 0.000 1.030 200 S CA 0.704 58.910 58.200 0.009 0.000 0.970 200 S CB -0.736 62.469 63.200 0.008 0.000 0.830 200 S HN 0.600 nan 8.310 nan 0.000 0.473 201 A N 1.426 124.262 122.820 0.026 0.000 1.903 201 A HA 0.368 4.684 4.320 -0.007 0.000 0.213 201 A C 2.194 179.797 177.584 0.033 0.000 1.185 201 A CA 0.856 52.914 52.037 0.036 0.000 0.628 201 A CB -0.499 18.533 19.000 0.053 0.000 0.830 201 A HN 0.541 nan 8.150 nan 0.000 0.446 202 I N -0.919 119.666 120.570 0.026 0.000 2.364 202 I HA -0.084 4.082 4.170 -0.007 0.000 0.241 202 I C 2.306 178.415 176.117 -0.013 0.000 1.082 202 I CA 0.708 62.004 61.300 -0.006 0.000 1.401 202 I CB -0.446 37.534 38.000 -0.033 0.000 1.126 202 I HN 0.107 nan 8.210 nan 0.000 0.429 203 V N 1.308 121.222 119.914 0.000 0.000 2.229 203 V HA -0.173 3.943 4.120 -0.007 0.000 0.243 203 V C 2.632 178.736 176.094 0.017 0.000 1.042 203 V CA 2.309 64.618 62.300 0.015 0.000 1.000 203 V CB -1.576 30.259 31.823 0.020 0.000 0.637 203 V HN 0.559 nan 8.190 nan 0.000 0.446 204 G N -0.005 108.803 108.800 0.013 0.000 2.442 204 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.219 204 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.219 204 G C 1.608 176.518 174.900 0.017 0.000 1.141 204 G CA 1.022 46.131 45.100 0.015 0.000 0.763 204 G HN 0.627 nan 8.290 nan 0.000 0.554 205 G N 0.763 109.573 108.800 0.016 0.000 2.432 205 G HA2 0.083 4.039 3.960 -0.007 0.000 0.219 205 G HA3 0.083 4.039 3.960 -0.007 0.000 0.219 205 G C 1.746 176.656 174.900 0.016 0.000 1.135 205 G CA 1.348 46.458 45.100 0.017 0.000 0.767 205 G HN 0.691 nan 8.290 nan 0.000 0.550 206 A N -0.280 122.549 122.820 0.014 0.000 2.275 206 A HA 0.485 4.801 4.320 -0.007 0.000 0.212 206 A C 2.008 179.607 177.584 0.026 0.000 1.201 206 A CA -0.046 52.002 52.037 0.017 0.000 0.843 206 A CB -0.021 18.985 19.000 0.010 0.000 0.873 206 A HN 0.316 nan 8.150 nan 0.000 0.492 207 L N -1.111 120.128 121.223 0.026 0.000 2.558 207 L HA 0.230 4.566 4.340 -0.007 0.000 0.225 207 L C 1.695 178.580 176.870 0.025 0.000 1.128 207 L CA 0.420 55.277 54.840 0.029 0.000 0.868 207 L CB -0.627 41.450 42.059 0.029 0.000 1.006 207 L HN 0.572 nan 8.230 nan 0.000 0.454 208 G N 0.660 109.474 108.800 0.023 0.000 2.547 208 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.271 208 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.271 208 G C 0.660 175.571 174.900 0.019 0.000 1.209 208 G CA 0.255 45.367 45.100 0.021 0.000 0.959 208 G HN 0.190 nan 8.290 nan 0.000 0.563 209 E N 1.462 121.672 120.200 0.018 0.000 2.112 209 E HA 0.030 4.376 4.350 -0.007 0.000 0.190 209 E C 1.470 178.080 176.600 0.017 0.000 0.979 209 E CA 1.104 57.514 56.400 0.016 0.000 0.814 209 E CB -0.139 29.570 29.700 0.015 0.000 0.762 209 E HN 0.707 nan 8.360 nan 0.000 0.460 210 E N 0.398 120.609 120.200 0.019 0.000 1.892 210 E HA 0.312 4.658 4.350 -0.007 0.000 0.271 210 E C 0.216 176.830 176.600 0.023 0.000 1.146 210 E CA -0.177 56.235 56.400 0.020 0.000 1.096 210 E CB 0.694 30.406 29.700 0.020 0.000 1.155 210 E HN 0.115 nan 8.360 nan 0.000 0.458 211 A N 1.588 124.421 122.820 0.021 0.000 1.935 211 A HA 0.239 4.555 4.320 -0.007 0.000 0.202 211 A C 1.987 179.583 177.584 0.021 0.000 1.772 211 A CA 0.555 52.606 52.037 0.022 0.000 1.013 211 A CB -0.450 18.562 19.000 0.020 0.000 1.077 211 A HN 0.548 nan 8.150 nan 0.000 0.565 212 G N 0.241 109.052 108.800 0.018 0.000 2.418 212 G HA2 0.044 4.000 3.960 -0.007 0.000 0.217 212 G HA3 0.044 4.000 3.960 -0.007 0.000 0.217 212 G C 1.621 176.534 174.900 0.021 0.000 1.158 212 G CA 1.725 46.836 45.100 0.017 0.000 0.771 212 G HN 0.830 nan 8.290 nan 0.000 0.545 213 A N -0.318 122.515 122.820 0.022 0.000 1.897 213 A HA 0.035 4.351 4.320 -0.007 0.000 0.215 213 A C 2.355 179.958 177.584 0.031 0.000 1.181 213 A CA 1.592 53.644 52.037 0.025 0.000 0.620 213 A CB -0.335 18.679 19.000 0.022 0.000 0.821 213 A HN 0.288 nan 8.150 nan 0.000 0.443 214 Q N -0.283 119.536 119.800 0.031 0.000 2.124 214 Q HA -0.127 4.209 4.340 -0.007 0.000 0.202 214 Q C 2.100 178.126 176.000 0.045 0.000 0.977 214 Q CA 1.392 57.218 55.803 0.038 0.000 0.850 214 Q CB -0.329 28.430 28.738 0.036 0.000 0.901 214 Q HN 0.768 nan 8.270 nan 0.000 0.429 215 I N 0.412 121.004 120.570 0.037 0.000 2.226 215 I HA -0.305 3.861 4.170 -0.007 0.000 0.245 215 I C 2.596 178.742 176.117 0.048 0.000 1.100 215 I CA 1.111 62.432 61.300 0.036 0.000 1.374 215 I CB -0.150 37.862 38.000 0.021 0.000 1.057 215 I HN 0.224 nan 8.210 nan 0.000 0.413 216 Q N 0.742 120.569 119.800 0.045 0.000 2.124 216 Q HA -0.227 4.109 4.340 -0.007 0.000 0.202 216 Q C 2.104 178.145 176.000 0.068 0.000 0.977 216 Q CA 1.644 57.478 55.803 0.052 0.000 0.850 216 Q CB -0.102 28.660 28.738 0.039 0.000 0.901 216 Q HN 0.341 nan 8.270 nan 0.000 0.429 217 L N -0.188 121.073 121.223 0.064 0.000 2.201 217 L HA -0.067 4.269 4.340 -0.007 0.000 0.212 217 L C 1.925 178.856 176.870 0.102 0.000 1.105 217 L CA 0.998 55.882 54.840 0.072 0.000 0.775 217 L CB -0.451 41.642 42.059 0.056 0.000 0.913 217 L HN 0.389 nan 8.230 nan 0.000 0.440 218 L N -0.549 120.741 121.223 0.113 0.000 2.027 218 L HA -0.189 4.146 4.340 -0.007 0.000 0.206 218 L C 2.446 179.452 176.870 0.226 0.000 1.074 218 L CA 1.896 56.835 54.840 0.165 0.000 0.745 218 L CB -0.564 41.569 42.059 0.124 0.000 0.898 218 L HN 0.406 nan 8.230 nan 0.000 0.433 219 E N -0.273 120.036 120.200 0.181 0.000 2.049 219 E HA -0.304 4.042 4.350 -0.007 0.000 0.198 219 E C 2.043 178.790 176.600 0.245 0.000 1.007 219 E CA 1.993 58.530 56.400 0.228 0.000 0.809 219 E CB -0.224 29.566 29.700 0.150 0.000 0.749 219 E HN 0.645 nan 8.360 nan 0.000 0.450 220 E N -0.774 119.526 120.200 0.166 0.000 2.118 220 E HA -0.162 4.184 4.350 -0.007 0.000 0.195 220 E C 1.993 178.677 176.600 0.141 0.000 0.992 220 E CA 0.975 57.455 56.400 0.134 0.000 0.804 220 E CB -0.208 29.545 29.700 0.089 0.000 0.741 220 E HN 0.475 nan 8.360 nan 0.000 0.458 221 G N 0.216 109.107 108.800 0.152 0.000 2.453 221 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.215 221 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.215 221 G C 1.146 176.109 174.900 0.104 0.000 1.147 221 G CA -0.091 45.071 45.100 0.104 0.000 0.802 221 G HN 0.260 nan 8.290 nan 0.000 0.535 222 W N 1.489 122.810 121.300 0.034 0.000 2.381 222 W HA -0.057 4.601 4.660 -0.005 0.000 0.301 222 W C 1.928 178.490 176.519 0.071 0.000 1.205 222 W CA 1.671 59.016 57.345 -0.001 0.000 1.285 222 W CB -0.163 29.268 29.460 -0.049 0.000 1.133 222 W HN 0.343 nan 8.180 nan 0.000 0.521 223 D N -0.178 120.463 120.400 0.402 0.000 2.144 223 D HA -0.217 4.419 4.640 -0.007 0.000 0.200 223 D C 2.093 178.488 176.300 0.158 0.000 0.978 223 D CA 1.648 55.842 54.000 0.324 0.000 0.833 223 D CB -0.177 40.787 40.800 0.274 0.000 0.961 223 D HN 0.173 nan 8.370 nan 0.000 0.470 224 Q N -0.520 119.338 119.800 0.096 0.000 2.079 224 Q HA -0.092 4.244 4.340 -0.007 0.000 0.200 224 Q C 2.301 178.289 176.000 -0.019 0.000 0.974 224 Q CA 1.035 56.858 55.803 0.034 0.000 0.840 224 Q CB 0.001 28.752 28.738 0.020 0.000 0.898 224 Q HN 0.176 nan 8.270 nan 0.000 0.430 225 R N 0.358 120.809 120.500 -0.082 0.000 2.090 225 R HA 0.075 4.411 4.340 -0.007 0.000 0.228 225 R C 0.178 176.386 176.300 -0.153 0.000 1.110 225 R CA 0.586 56.583 56.100 -0.171 0.000 0.973 225 R CB -0.038 30.066 30.300 -0.326 0.000 0.869 225 R HN 0.116 nan 8.270 nan 0.000 0.440 226 A N 1.786 124.542 122.820 -0.108 0.000 2.526 226 A HA 0.108 4.424 4.320 -0.007 0.000 0.267 226 A C -1.832 175.772 177.584 0.033 0.000 1.095 226 A CA -0.998 51.039 52.037 -0.000 0.000 0.775 226 A CB 0.160 19.270 19.000 0.183 0.000 1.036 226 A HN 0.209 nan 8.150 nan 0.000 0.510 227 P HA -0.171 nan 4.420 nan 0.000 0.219 227 P C 0.958 178.286 177.300 0.047 0.000 1.146 227 P CA 1.303 64.411 63.100 0.013 0.000 0.808 227 P CB -0.041 31.655 31.700 -0.007 0.000 0.779 228 I N -5.944 114.676 120.570 0.084 0.000 3.904 228 I HA 0.466 4.632 4.170 -0.007 0.000 0.333 228 I C 0.678 176.876 176.117 0.135 0.000 1.361 228 I CA -0.309 61.051 61.300 0.100 0.000 1.116 228 I CB -0.607 37.456 38.000 0.106 0.000 1.028 228 I HN -0.070 nan 8.210 nan 0.000 0.398 229 G N 1.292 110.188 108.800 0.161 0.000 2.829 229 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.628 229 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.628 229 G C -1.292 173.833 174.900 0.376 0.000 1.412 229 G CA -0.135 45.090 45.100 0.208 0.000 0.864 229 G HN 0.546 nan 8.290 nan 0.000 0.544 230 W N 1.511 122.893 121.300 0.136 0.000 3.405 230 W HA 0.536 5.192 4.660 -0.007 0.000 0.329 230 W C -1.390 175.184 176.519 0.092 0.000 1.142 230 W CA -0.803 56.639 57.345 0.162 0.000 1.235 230 W CB 2.029 31.695 29.460 0.343 0.000 1.341 230 W HN 0.741 nan 8.180 nan 0.000 0.481 231 N N 5.377 123.682 118.700 -0.659 0.000 2.518 231 N HA 0.245 4.981 4.740 -0.007 0.000 0.254 231 N C 0.670 175.788 175.510 -0.652 0.000 0.979 231 N CA -0.176 52.598 53.050 -0.461 0.000 0.930 231 N CB 1.120 39.420 38.487 -0.312 0.000 1.152 231 N HN 0.514 nan 8.380 nan 0.000 0.505 232 M N 1.912 121.328 119.600 -0.306 0.000 2.460 232 M HA -0.052 4.424 4.480 -0.007 0.000 0.263 232 M C 0.882 177.084 176.300 -0.165 0.000 1.071 232 M CA 1.117 56.325 55.300 -0.154 0.000 1.096 232 M CB 0.101 32.718 32.600 0.027 0.000 1.408 232 M HN 0.414 nan 8.290 nan 0.000 0.463 233 K N -0.311 119.984 120.400 -0.175 0.000 2.444 233 K HA -0.017 4.299 4.320 -0.007 0.000 0.193 233 K C -0.158 176.330 176.600 -0.187 0.000 1.024 233 K CA 0.217 56.421 56.287 -0.138 0.000 1.077 233 K CB 0.151 32.596 32.500 -0.093 0.000 0.833 233 K HN 0.038 nan 8.250 nan 0.000 0.517 234 D N -0.140 120.091 120.400 -0.281 0.000 2.440 234 D HA 0.237 4.873 4.640 -0.007 0.000 0.252 234 D C 0.099 176.185 176.300 -0.356 0.000 1.180 234 D CA -0.363 53.455 54.000 -0.302 0.000 0.894 234 D CB 1.437 42.067 40.800 -0.283 0.000 1.111 234 D HN 0.033 nan 8.370 nan 0.000 0.544 235 A N 2.616 125.190 122.820 -0.410 0.000 2.167 235 A HA -0.007 4.309 4.320 -0.007 0.000 0.214 235 A C 1.910 179.360 177.584 -0.223 0.000 1.151 235 A CA 0.885 52.715 52.037 -0.345 0.000 0.735 235 A CB -0.199 18.515 19.000 -0.477 0.000 0.802 235 A HN 0.560 nan 8.150 nan 0.000 0.467 236 T N 1.341 115.763 114.554 -0.221 0.000 2.684 236 T HA -0.100 4.246 4.350 -0.007 0.000 0.267 236 T C -0.233 174.447 174.700 -0.034 0.000 1.036 236 T CA 1.973 64.033 62.100 -0.067 0.000 1.148 236 T CB -1.136 67.710 68.868 -0.036 0.000 0.863 236 T HN 0.402 nan 8.240 nan 0.000 0.436 237 P HA -0.014 nan 4.420 nan 0.000 0.218 237 P C 1.563 178.898 177.300 0.059 0.000 1.148 237 P CA 0.542 63.637 63.100 -0.008 0.000 0.822 237 P CB -0.189 31.486 31.700 -0.042 0.000 0.784 238 V N 0.150 120.103 119.914 0.065 0.000 2.307 238 V HA -0.221 3.895 4.120 -0.007 0.000 0.245 238 V C 2.483 178.632 176.094 0.091 0.000 1.045 238 V CA 2.166 64.536 62.300 0.117 0.000 1.024 238 V CB -1.733 30.175 31.823 0.142 0.000 0.651 238 V HN 0.097 nan 8.190 nan 0.000 0.449 239 A N -0.144 122.722 122.820 0.077 0.000 1.908 239 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 239 A C 2.287 179.912 177.584 0.068 0.000 1.181 239 A CA 2.139 54.227 52.037 0.085 0.000 0.627 239 A CB -0.479 18.586 19.000 0.109 0.000 0.818 239 A HN 0.544 nan 8.150 nan 0.000 0.445 240 K N -0.963 119.472 120.400 0.058 0.000 2.063 240 K HA -0.114 4.202 4.320 -0.007 0.000 0.208 240 K C 2.123 178.759 176.600 0.061 0.000 1.048 240 K CA 1.835 58.153 56.287 0.051 0.000 0.928 240 K CB -0.411 32.112 32.500 0.040 0.000 0.713 240 K HN 0.500 nan 8.250 nan 0.000 0.442 241 T N 0.924 115.522 114.554 0.073 0.000 2.746 241 T HA -0.110 4.236 4.350 -0.007 0.000 0.267 241 T C 1.997 176.741 174.700 0.074 0.000 1.039 241 T CA 1.218 63.365 62.100 0.079 0.000 1.142 241 T CB -0.198 68.726 68.868 0.092 0.000 0.866 241 T HN -0.053 nan 8.240 nan 0.000 0.444 242 V N 1.012 120.970 119.914 0.074 0.000 2.287 242 V HA -0.230 3.886 4.120 -0.007 0.000 0.248 242 V C 2.845 178.981 176.094 0.070 0.000 1.053 242 V CA 1.447 63.790 62.300 0.072 0.000 1.027 242 V CB -0.859 31.010 31.823 0.076 0.000 0.646 242 V HN 0.604 nan 8.190 nan 0.000 0.447 243 C N 0.162 119.502 119.300 0.067 0.000 2.413 243 C HA -0.110 4.346 4.460 -0.007 0.000 0.277 243 C C 3.084 178.125 174.990 0.085 0.000 1.265 243 C CA 0.737 59.795 59.018 0.066 0.000 1.752 243 C CB -1.411 26.362 27.740 0.055 0.000 1.998 243 C HN 0.647 nan 8.230 nan 0.000 0.489 244 A N 0.177 123.049 122.820 0.087 0.000 1.902 244 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 244 A C 2.096 179.753 177.584 0.121 0.000 1.181 244 A CA 1.498 53.603 52.037 0.113 0.000 0.623 244 A CB -0.590 18.467 19.000 0.096 0.000 0.818 244 A HN 0.615 nan 8.150 nan 0.000 0.443 245 L N -0.731 120.548 121.223 0.093 0.000 2.141 245 L HA -0.101 4.235 4.340 -0.007 0.000 0.209 245 L C 2.345 179.259 176.870 0.073 0.000 1.094 245 L CA 0.638 55.526 54.840 0.080 0.000 0.763 245 L CB -0.339 41.760 42.059 0.067 0.000 0.908 245 L HN 0.371 nan 8.230 nan 0.000 0.437 246 L N -0.827 120.440 121.223 0.072 0.000 2.201 246 L HA -0.079 4.257 4.340 -0.007 0.000 0.212 246 L C 1.844 178.751 176.870 0.061 0.000 1.105 246 L CA 0.209 55.085 54.840 0.060 0.000 0.775 246 L CB -0.452 41.639 42.059 0.054 0.000 0.913 246 L HN 0.333 nan 8.230 nan 0.000 0.440 247 S N -1.065 114.691 115.700 0.095 0.000 2.640 247 S HA 0.021 4.487 4.470 -0.007 0.000 0.262 247 S C 0.635 175.261 174.600 0.042 0.000 1.232 247 S CA -0.515 57.755 58.200 0.117 0.000 0.988 247 S CB 0.625 63.982 63.200 0.262 0.000 1.034 247 S HN 0.108 nan 8.310 nan 0.000 0.569 248 D N -0.665 119.693 120.400 -0.069 0.000 2.328 248 D HA 0.121 4.757 4.640 -0.007 0.000 0.226 248 D C 0.172 176.225 176.300 -0.411 0.000 1.066 248 D CA 0.309 54.148 54.000 -0.268 0.000 0.861 248 D CB -0.232 40.327 40.800 -0.402 0.000 0.912 248 D HN 0.667 nan 8.370 nan 0.000 0.521 249 W N 0.160 121.471 121.300 0.019 0.000 3.278 249 W HA 0.289 4.945 4.660 -0.007 0.000 0.308 249 W C 0.594 177.126 176.519 0.022 0.000 1.253 249 W CA -0.123 57.234 57.345 0.019 0.000 1.759 249 W CB 0.542 30.014 29.460 0.020 0.000 1.093 249 W HN -0.169 nan 8.180 nan 0.000 0.648 250 L N 2.151 123.460 121.223 0.144 0.000 2.678 250 L HA 0.246 4.582 4.340 -0.007 0.000 0.250 250 L C -1.528 175.369 176.870 0.044 0.000 1.455 250 L CA -1.046 53.856 54.840 0.104 0.000 0.823 250 L CB 0.984 43.107 42.059 0.107 0.000 1.107 250 L HN -0.256 nan 8.230 nan 0.000 0.514 251 P HA 0.016 nan 4.420 nan 0.000 0.241 251 P C 0.905 178.204 177.300 -0.002 0.000 1.191 251 P CA 0.466 63.554 63.100 -0.020 0.000 0.771 251 P CB 0.556 32.218 31.700 -0.063 0.000 0.929 252 A N -1.017 121.811 122.820 0.014 0.000 2.535 252 A HA 0.330 4.646 4.320 -0.007 0.000 0.273 252 A C 0.398 177.995 177.584 0.022 0.000 1.267 252 A CA 0.108 52.154 52.037 0.015 0.000 0.940 252 A CB -0.196 18.814 19.000 0.017 0.000 1.101 252 A HN 0.023 nan 8.150 nan 0.000 0.521 253 T N 0.516 115.086 114.554 0.027 0.000 2.791 253 T HA 0.581 4.927 4.350 -0.007 0.000 0.288 253 T C -0.635 174.081 174.700 0.026 0.000 0.999 253 T CA -0.129 61.989 62.100 0.030 0.000 0.952 253 T CB 1.351 70.244 68.868 0.042 0.000 0.938 253 T HN 0.160 nan 8.240 nan 0.000 0.444 254 T N 1.191 115.757 114.554 0.020 0.000 2.932 254 T HA 0.551 4.897 4.350 -0.007 0.000 0.318 254 T C 0.707 175.412 174.700 0.009 0.000 1.265 254 T CA 0.622 62.734 62.100 0.019 0.000 1.036 254 T CB 1.023 69.903 68.868 0.020 0.000 1.209 254 T HN 1.002 nan 8.240 nan 0.000 0.484 255 G N 2.694 111.501 108.800 0.012 0.000 2.143 255 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.248 255 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.248 255 G C -0.189 174.704 174.900 -0.011 0.000 0.991 255 G CA 0.499 45.597 45.100 -0.004 0.000 0.689 255 G HN 0.789 nan 8.290 nan 0.000 0.522 256 D N -0.746 119.648 120.400 -0.010 0.000 2.553 256 D HA 0.766 5.402 4.640 -0.007 0.000 0.249 256 D C 0.084 176.351 176.300 -0.056 0.000 1.062 256 D CA -0.523 53.468 54.000 -0.015 0.000 1.085 256 D CB 1.527 42.332 40.800 0.008 0.000 1.350 256 D HN 0.136 nan 8.370 nan 0.000 0.575 257 I N 1.716 122.240 120.570 -0.076 0.000 2.478 257 I HA 0.297 4.463 4.170 -0.007 0.000 0.287 257 I C -0.567 175.400 176.117 -0.249 0.000 1.042 257 I CA -0.680 60.481 61.300 -0.231 0.000 1.067 257 I CB 2.026 39.829 38.000 -0.329 0.000 1.233 257 I HN 0.118 nan 8.210 nan 0.000 0.431 258 I N 5.919 126.330 120.570 -0.265 0.000 2.377 258 I HA 0.295 4.461 4.170 -0.007 0.000 0.293 258 I C -0.827 175.118 176.117 -0.287 0.000 0.987 258 I CA -0.695 60.529 61.300 -0.126 0.000 1.185 258 I CB 1.408 39.398 38.000 -0.015 0.000 1.341 258 I HN 0.413 nan 8.210 nan 0.000 0.455 259 Y N 3.961 124.248 120.300 -0.022 0.000 2.404 259 Y HA 0.484 5.031 4.550 -0.006 0.000 0.344 259 Y C 0.660 176.591 175.900 0.052 0.000 0.970 259 Y CA -0.668 57.394 58.100 -0.062 0.000 1.180 259 Y CB 1.395 39.719 38.460 -0.226 0.000 1.138 259 Y HN 0.632 nan 8.280 nan 0.000 0.510 260 A N 3.118 126.034 122.820 0.161 0.000 2.937 260 A HA 0.345 4.661 4.320 -0.007 0.000 0.338 260 A C -0.006 177.740 177.584 0.270 0.000 1.273 260 A CA -0.448 51.733 52.037 0.240 0.000 0.937 260 A CB -0.446 18.684 19.000 0.217 0.000 1.133 260 A HN 0.761 nan 8.150 nan 0.000 0.491 261 D N -0.029 120.500 120.400 0.216 0.000 2.594 261 D HA 0.205 4.841 4.640 -0.007 0.000 0.256 261 D C 0.891 177.268 176.300 0.128 0.000 1.393 261 D CA 0.521 54.472 54.000 -0.082 0.000 0.797 261 D CB -0.422 40.480 40.800 0.170 0.000 1.110 261 D HN 1.023 nan 8.370 nan 0.000 0.495 262 G N 0.412 109.462 108.800 0.416 0.000 2.184 262 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.264 262 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.264 262 G C 1.258 176.280 174.900 0.205 0.000 0.975 262 G CA 0.651 46.007 45.100 0.427 0.000 0.642 262 G HN 1.464 nan 8.290 nan 0.000 0.536 263 G N -1.048 107.850 108.800 0.162 0.000 2.143 263 G HA2 0.110 4.066 3.960 -0.007 0.000 0.249 263 G HA3 0.110 4.066 3.960 -0.007 0.000 0.249 263 G C 1.552 176.403 174.900 -0.083 0.000 0.981 263 G CA 1.245 46.380 45.100 0.059 0.000 0.665 263 G HN 2.071 nan 8.290 nan 0.000 0.528 264 A N 0.378 123.112 122.820 -0.143 0.000 1.933 264 A HA 0.054 4.370 4.320 -0.007 0.000 0.218 264 A C 1.800 179.138 177.584 -0.410 0.000 1.175 264 A CA 2.276 54.051 52.037 -0.436 0.000 0.628 264 A CB -0.737 17.619 19.000 -1.073 0.000 0.814 264 A HN 1.671 nan 8.150 nan 0.000 0.444 265 H N -0.910 117.919 119.070 -0.401 0.000 2.545 265 H HA -0.009 4.543 4.556 -0.006 0.000 0.282 265 H C 1.538 176.668 175.328 -0.329 0.000 1.020 265 H CA 1.639 57.455 56.048 -0.387 0.000 1.243 265 H CB -0.480 29.044 29.762 -0.396 0.000 1.377 265 H HN 0.428 nan 8.280 nan 0.000 0.581 266 T N -2.755 111.383 114.554 -0.695 0.000 3.107 266 T HA 0.100 4.445 4.350 -0.007 0.000 0.249 266 T C 0.432 174.931 174.700 -0.334 0.000 1.096 266 T CA -0.451 61.299 62.100 -0.585 0.000 1.012 266 T CB 0.179 68.743 68.868 -0.506 0.000 0.977 266 T HN 0.237 nan 8.240 nan 0.000 0.527 267 Q N 0.344 119.967 119.800 -0.295 0.000 2.356 267 Q HA 0.492 4.828 4.340 -0.007 0.000 0.270 267 Q C 0.117 175.989 176.000 -0.213 0.000 1.058 267 Q CA -0.669 55.002 55.803 -0.220 0.000 0.802 267 Q CB 2.427 31.047 28.738 -0.197 0.000 1.303 267 Q HN 0.164 nan 8.270 nan 0.000 0.444 268 L N 1.726 122.850 121.223 -0.166 0.000 2.168 268 L HA 0.258 4.593 4.340 -0.007 0.000 0.203 268 L C -0.040 176.749 176.870 -0.135 0.000 1.078 268 L CA 1.364 56.116 54.840 -0.148 0.000 0.780 268 L CB 0.331 42.320 42.059 -0.117 0.000 0.939 268 L HN 0.583 nan 8.230 nan 0.000 0.451 269 L N 0.000 121.153 121.223 -0.117 0.000 2.949 269 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 269 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 269 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502