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 3fne_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 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.120 62.100 0.033 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 G N 0.321 109.141 108.800 0.035 0.000 3.439 3 G HA2 0.300 4.265 3.960 0.008 0.000 0.684 3 G HA3 0.300 4.265 3.960 0.008 0.000 0.684 3 G C 0.637 175.574 174.900 0.062 0.000 1.005 3 G CA 0.290 45.413 45.100 0.038 0.000 0.837 3 G HN 1.857 nan 8.290 nan 0.000 0.470 4 L N 2.018 123.281 121.223 0.066 0.000 2.137 4 L HA 0.006 4.351 4.340 0.008 0.000 0.213 4 L C 2.067 179.009 176.870 0.120 0.000 1.085 4 L CA 2.095 57.001 54.840 0.110 0.000 0.760 4 L CB -0.075 42.037 42.059 0.089 0.000 0.893 4 L HN 0.608 nan 8.230 nan 0.000 0.434 5 L N -0.774 120.494 121.223 0.076 0.000 3.066 5 L HA 0.280 4.625 4.340 0.008 0.000 0.265 5 L C -0.056 176.839 176.870 0.042 0.000 1.232 5 L CA -0.352 54.524 54.840 0.059 0.000 1.031 5 L CB -0.748 41.338 42.059 0.045 0.000 1.379 5 L HN 0.054 nan 8.230 nan 0.000 0.563 6 D N 1.022 121.449 120.400 0.046 0.000 2.581 6 D HA 0.241 4.886 4.640 0.008 0.000 0.238 6 D C 1.508 177.823 176.300 0.025 0.000 1.145 6 D CA 1.641 55.660 54.000 0.033 0.000 0.866 6 D CB 0.614 41.437 40.800 0.039 0.000 1.151 6 D HN 0.481 nan 8.370 nan 0.000 0.500 7 G N 3.310 112.120 108.800 0.016 0.000 2.205 7 G HA2 -0.307 3.658 3.960 0.008 0.000 0.261 7 G HA3 -0.307 3.658 3.960 0.008 0.000 0.261 7 G C 0.410 175.315 174.900 0.008 0.000 0.980 7 G CA 0.361 45.467 45.100 0.011 0.000 0.632 7 G HN 0.553 nan 8.290 nan 0.000 0.533 8 K N 0.534 120.940 120.400 0.011 0.000 2.249 8 K HA 0.513 4.838 4.320 0.008 0.000 0.280 8 K C 0.452 177.054 176.600 0.003 0.000 1.033 8 K CA -0.381 55.910 56.287 0.008 0.000 0.946 8 K CB 0.815 33.323 32.500 0.014 0.000 1.005 8 K HN 0.186 nan 8.250 nan 0.000 0.469 9 R N 2.953 123.453 120.500 -0.001 0.000 2.255 9 R HA 0.426 4.771 4.340 0.008 0.000 0.326 9 R C -0.518 175.778 176.300 -0.007 0.000 0.986 9 R CA -0.324 55.773 56.100 -0.005 0.000 0.847 9 R CB 0.657 30.952 30.300 -0.007 0.000 1.111 9 R HN 0.489 nan 8.270 nan 0.000 0.452 10 I N 3.876 124.441 120.570 -0.008 0.000 2.499 10 I HA 0.209 4.384 4.170 0.008 0.000 0.288 10 I C -0.827 175.284 176.117 -0.010 0.000 1.048 10 I CA -1.068 60.228 61.300 -0.006 0.000 1.062 10 I CB 2.033 40.034 38.000 0.001 0.000 1.238 10 I HN 0.267 nan 8.210 nan 0.000 0.426 11 L N 8.053 129.270 121.223 -0.010 0.000 2.290 11 L HA 0.519 4.864 4.340 0.008 0.000 0.284 11 L C -0.749 176.120 176.870 -0.001 0.000 1.078 11 L CA -0.115 54.718 54.840 -0.010 0.000 0.815 11 L CB 1.317 43.367 42.059 -0.015 0.000 1.162 11 L HN 0.328 nan 8.230 nan 0.000 0.435 12 V N 5.189 125.100 119.914 -0.005 0.000 2.409 12 V HA 0.419 4.544 4.120 0.008 0.000 0.290 12 V C 0.260 176.354 176.094 0.000 0.000 1.017 12 V CA -0.560 61.741 62.300 0.002 0.000 0.841 12 V CB 1.657 33.476 31.823 -0.008 0.000 1.003 12 V HN 0.941 nan 8.190 nan 0.000 0.426 13 S N 2.785 118.485 115.700 -0.000 0.000 2.687 13 S HA 0.829 5.304 4.470 0.008 0.000 0.283 13 S C 0.946 175.543 174.600 -0.005 0.000 1.170 13 S CA 0.204 58.395 58.200 -0.015 0.000 1.008 13 S CB 1.689 64.853 63.200 -0.061 0.000 1.026 13 S HN 2.155 nan 8.310 nan 0.000 0.541 14 G N 0.098 108.901 108.800 0.006 0.000 2.176 14 G HA2 -0.194 3.771 3.960 0.008 0.000 0.232 14 G HA3 -0.194 3.771 3.960 0.008 0.000 0.232 14 G C -0.085 174.860 174.900 0.074 0.000 0.986 14 G CA -0.159 44.959 45.100 0.030 0.000 0.643 14 G HN 0.796 nan 8.290 nan 0.000 0.522 15 I N 0.767 121.385 120.570 0.080 0.000 2.517 15 I HA 0.322 4.497 4.170 0.008 0.000 0.285 15 I C 1.400 177.578 176.117 0.102 0.000 1.106 15 I CA -0.078 61.292 61.300 0.116 0.000 1.402 15 I CB 0.958 39.035 38.000 0.129 0.000 1.399 15 I HN 0.155 nan 8.210 nan 0.000 0.535 16 I N 4.555 125.183 120.570 0.098 0.000 4.398 16 I HA 0.091 4.266 4.170 0.008 0.000 0.310 16 I C 0.786 176.926 176.117 0.039 0.000 1.232 16 I CA 0.759 62.102 61.300 0.071 0.000 1.312 16 I CB 0.721 38.769 38.000 0.080 0.000 1.347 16 I HN 0.646 nan 8.210 nan 0.000 0.454 17 T N -2.064 112.505 114.554 0.026 0.000 2.916 17 T HA 0.278 4.633 4.350 0.008 0.000 0.292 17 T C 0.452 175.067 174.700 -0.141 0.000 1.064 17 T CA -0.028 62.046 62.100 -0.043 0.000 1.011 17 T CB 1.290 70.138 68.868 -0.034 0.000 1.152 17 T HN 0.246 nan 8.240 nan 0.000 0.510 18 D N 0.215 120.406 120.400 -0.348 0.000 2.378 18 D HA -0.078 4.567 4.640 0.008 0.000 0.227 18 D C 1.488 177.471 176.300 -0.528 0.000 1.012 18 D CA 0.849 54.303 54.000 -0.909 0.000 0.905 18 D CB -0.180 40.012 40.800 -1.014 0.000 0.895 18 D HN 0.534 nan 8.370 nan 0.000 0.532 19 S N -1.049 114.567 115.700 -0.140 0.000 2.517 19 S HA 0.098 4.573 4.470 0.008 0.000 0.214 19 S C 0.838 175.545 174.600 0.179 0.000 0.991 19 S CA -0.534 57.720 58.200 0.090 0.000 0.906 19 S CB -0.150 63.067 63.200 0.027 0.000 0.789 19 S HN 0.039 nan 8.310 nan 0.000 0.513 20 S N 1.990 117.773 115.700 0.138 0.000 2.573 20 S HA 0.166 4.641 4.470 0.008 0.000 0.297 20 S C 1.342 176.122 174.600 0.299 0.000 1.280 20 S CA -0.137 58.172 58.200 0.181 0.000 1.061 20 S CB 0.083 63.381 63.200 0.163 0.000 0.812 20 S HN 0.435 nan 8.310 nan 0.000 0.500 21 I N 2.277 122.975 120.570 0.214 0.000 2.208 21 I HA -0.291 3.884 4.170 0.008 0.000 0.245 21 I C 2.522 178.772 176.117 0.221 0.000 1.097 21 I CA 1.567 62.995 61.300 0.213 0.000 1.363 21 I CB -0.594 37.487 38.000 0.135 0.000 1.051 21 I HN 0.802 nan 8.210 nan 0.000 0.413 22 A N 0.583 123.506 122.820 0.172 0.000 1.940 22 A HA -0.270 4.055 4.320 0.008 0.000 0.219 22 A C 2.229 179.878 177.584 0.107 0.000 1.176 22 A CA 1.480 53.590 52.037 0.122 0.000 0.631 22 A CB -0.988 18.068 19.000 0.093 0.000 0.814 22 A HN 0.460 nan 8.150 nan 0.000 0.446 23 F N 0.391 120.349 119.950 0.014 0.000 2.069 23 F HA -0.254 4.277 4.527 0.008 0.000 0.298 23 F C 2.568 178.289 175.800 -0.131 0.000 1.113 23 F CA 2.397 60.341 58.000 -0.092 0.000 1.214 23 F CB -0.289 38.593 39.000 -0.197 0.000 0.978 23 F HN 0.395 nan 8.300 nan 0.000 0.474 24 H N -0.182 119.027 119.070 0.231 0.000 2.428 24 H HA -0.056 4.505 4.556 0.008 0.000 0.296 24 H C 2.504 177.846 175.328 0.022 0.000 1.062 24 H CA 1.803 57.935 56.048 0.141 0.000 1.350 24 H CB -0.385 29.473 29.762 0.161 0.000 1.403 24 H HN 0.348 nan 8.280 nan 0.000 0.533 25 I N 0.873 121.522 120.570 0.132 0.000 2.163 25 I HA -0.255 3.920 4.170 0.008 0.000 0.243 25 I C 2.845 178.954 176.117 -0.013 0.000 1.085 25 I CA 1.041 62.380 61.300 0.064 0.000 1.347 25 I CB -0.259 37.783 38.000 0.070 0.000 1.044 25 I HN 0.160 nan 8.210 nan 0.000 0.408 26 A N 0.716 123.483 122.820 -0.089 0.000 1.877 26 A HA -0.250 4.075 4.320 0.008 0.000 0.216 26 A C 2.440 179.903 177.584 -0.203 0.000 1.186 26 A CA 1.813 53.754 52.037 -0.161 0.000 0.620 26 A CB -0.684 18.175 19.000 -0.235 0.000 0.822 26 A HN 0.372 nan 8.150 nan 0.000 0.443 27 R N -0.230 120.091 120.500 -0.299 0.000 2.094 27 R HA -0.142 4.203 4.340 0.008 0.000 0.239 27 R C 1.903 178.152 176.300 -0.085 0.000 1.137 27 R CA 2.201 58.164 56.100 -0.227 0.000 0.943 27 R CB -0.528 29.645 30.300 -0.212 0.000 0.850 27 R HN 0.296 nan 8.270 nan 0.000 0.433 28 V N 1.203 121.098 119.914 -0.031 0.000 2.358 28 V HA -0.194 3.931 4.120 0.008 0.000 0.246 28 V C 2.601 178.692 176.094 -0.004 0.000 1.047 28 V CA 1.771 64.073 62.300 0.004 0.000 1.035 28 V CB -0.893 30.951 31.823 0.036 0.000 0.658 28 V HN 0.577 nan 8.190 nan 0.000 0.452 29 A N -0.496 122.317 122.820 -0.012 0.000 1.873 29 A HA -0.350 3.975 4.320 0.008 0.000 0.218 29 A C 2.205 179.779 177.584 -0.016 0.000 1.193 29 A CA 2.394 54.426 52.037 -0.008 0.000 0.629 29 A CB -0.613 18.379 19.000 -0.014 0.000 0.826 29 A HN 0.623 nan 8.150 nan 0.000 0.447 30 Q N -0.857 118.919 119.800 -0.040 0.000 2.050 30 Q HA -0.214 4.131 4.340 0.008 0.000 0.202 30 Q C 2.032 178.018 176.000 -0.023 0.000 0.980 30 Q CA 1.632 57.411 55.803 -0.039 0.000 0.840 30 Q CB -0.241 28.458 28.738 -0.065 0.000 0.898 30 Q HN 0.775 nan 8.270 nan 0.000 0.424 31 E N 0.201 120.388 120.200 -0.021 0.000 2.219 31 E HA -0.197 4.158 4.350 0.008 0.000 0.198 31 E C 1.382 177.983 176.600 0.002 0.000 0.998 31 E CA 0.781 57.177 56.400 -0.007 0.000 0.818 31 E CB 0.138 29.837 29.700 -0.002 0.000 0.741 31 E HN 0.258 nan 8.360 nan 0.000 0.477 32 Q N -0.998 118.805 119.800 0.006 0.000 2.220 32 Q HA 0.136 4.481 4.340 0.008 0.000 0.205 32 Q C 0.842 176.854 176.000 0.019 0.000 0.865 32 Q CA 0.551 56.364 55.803 0.017 0.000 0.960 32 Q CB 1.437 30.191 28.738 0.026 0.000 1.097 32 Q HN 0.394 nan 8.270 nan 0.000 0.493 33 G N 0.444 109.249 108.800 0.009 0.000 2.157 33 G HA2 -0.259 3.706 3.960 0.008 0.000 0.239 33 G HA3 -0.259 3.706 3.960 0.008 0.000 0.239 33 G C 0.345 175.249 174.900 0.006 0.000 0.982 33 G CA 0.069 45.175 45.100 0.009 0.000 0.650 33 G HN 0.556 nan 8.290 nan 0.000 0.527 34 A N -0.179 122.643 122.820 0.003 0.000 2.371 34 A HA 0.668 4.993 4.320 0.008 0.000 0.257 34 A C 0.516 178.095 177.584 -0.009 0.000 1.089 34 A CA 0.697 52.734 52.037 0.001 0.000 0.794 34 A CB 0.575 19.576 19.000 0.001 0.000 1.029 34 A HN 0.833 nan 8.150 nan 0.000 0.488 35 Q N 2.103 121.898 119.800 -0.008 0.000 2.314 35 Q HA 0.581 4.926 4.340 0.008 0.000 0.259 35 Q C -1.527 174.463 176.000 -0.017 0.000 0.951 35 Q CA -0.303 55.492 55.803 -0.013 0.000 0.909 35 Q CB 0.571 29.304 28.738 -0.009 0.000 1.236 35 Q HN 0.717 nan 8.270 nan 0.000 0.444 36 L N 3.519 124.728 121.223 -0.024 0.000 2.331 36 L HA 0.645 4.990 4.340 0.008 0.000 0.275 36 L C -0.690 176.165 176.870 -0.026 0.000 1.022 36 L CA -1.211 53.613 54.840 -0.028 0.000 0.812 36 L CB 2.029 44.062 42.059 -0.042 0.000 1.257 36 L HN 0.422 nan 8.230 nan 0.000 0.435 37 V N 3.552 123.452 119.914 -0.024 0.000 2.495 37 V HA 0.456 4.581 4.120 0.008 0.000 0.298 37 V C -0.089 175.992 176.094 -0.022 0.000 1.031 37 V CA -0.500 61.786 62.300 -0.022 0.000 0.871 37 V CB 2.036 33.847 31.823 -0.020 0.000 0.988 37 V HN 0.493 nan 8.190 nan 0.000 0.432 38 L N 4.346 125.556 121.223 -0.022 0.000 2.317 38 L HA 0.751 5.096 4.340 0.008 0.000 0.281 38 L C 0.279 177.143 176.870 -0.010 0.000 1.024 38 L CA -0.333 54.497 54.840 -0.017 0.000 0.810 38 L CB 2.184 44.231 42.059 -0.020 0.000 1.240 38 L HN 0.809 nan 8.230 nan 0.000 0.427 39 T N -0.757 113.796 114.554 -0.002 0.000 2.863 39 T HA 0.803 5.158 4.350 0.008 0.000 0.285 39 T C -0.233 174.483 174.700 0.028 0.000 1.009 39 T CA -0.685 61.419 62.100 0.006 0.000 0.989 39 T CB 2.062 70.933 68.868 0.004 0.000 1.004 39 T HN 0.738 nan 8.240 nan 0.000 0.455 40 G N 1.224 110.050 108.800 0.043 0.000 2.563 40 G HA2 0.565 4.530 3.960 0.008 0.000 0.302 40 G HA3 0.565 4.530 3.960 0.008 0.000 0.302 40 G C -0.548 174.434 174.900 0.137 0.000 1.301 40 G CA -0.909 44.234 45.100 0.073 0.000 0.965 40 G HN 0.632 nan 8.290 nan 0.000 0.480 41 F N 0.959 120.900 119.950 -0.014 0.000 2.204 41 F HA 0.252 4.784 4.527 0.007 0.000 0.276 41 F C 1.550 177.344 175.800 -0.011 0.000 1.085 41 F CA 1.771 59.762 58.000 -0.015 0.000 1.160 41 F CB 0.176 39.154 39.000 -0.038 0.000 1.091 41 F HN 0.469 nan 8.300 nan 0.000 0.522 42 D N -0.666 119.325 120.400 -0.682 0.000 2.995 42 D HA 0.121 4.766 4.640 0.008 0.000 0.289 42 D C 0.337 176.415 176.300 -0.370 0.000 1.116 42 D CA 0.387 53.860 54.000 -0.879 0.000 0.994 42 D CB 0.249 40.307 40.800 -1.237 0.000 1.209 42 D HN 0.010 nan 8.370 nan 0.000 0.458 43 R N 1.347 121.696 120.500 -0.251 0.000 2.870 43 R HA 0.245 4.590 4.340 0.008 0.000 0.254 43 R C 0.834 177.079 176.300 -0.093 0.000 1.392 43 R CA -0.138 55.877 56.100 -0.142 0.000 1.322 43 R CB 0.359 30.595 30.300 -0.106 0.000 1.205 43 R HN 0.199 nan 8.270 nan 0.000 0.597 44 L N 1.152 122.323 121.223 -0.087 0.000 2.141 44 L HA -0.093 4.252 4.340 0.008 0.000 0.209 44 L C 1.850 178.698 176.870 -0.037 0.000 1.094 44 L CA 1.721 56.529 54.840 -0.054 0.000 0.763 44 L CB -0.371 41.656 42.059 -0.053 0.000 0.908 44 L HN 0.539 nan 8.230 nan 0.000 0.437 45 R N -0.820 119.656 120.500 -0.040 0.000 2.092 45 R HA -0.151 4.194 4.340 0.008 0.000 0.231 45 R C 2.165 178.452 176.300 -0.023 0.000 1.119 45 R CA 0.831 56.913 56.100 -0.029 0.000 0.970 45 R CB -0.245 30.037 30.300 -0.030 0.000 0.864 45 R HN 0.180 nan 8.270 nan 0.000 0.440 46 L N 0.552 121.758 121.223 -0.028 0.000 2.056 46 L HA -0.135 4.210 4.340 0.008 0.000 0.207 46 L C 2.178 179.043 176.870 -0.008 0.000 1.078 46 L CA 1.608 56.435 54.840 -0.021 0.000 0.749 46 L CB -0.385 41.657 42.059 -0.029 0.000 0.901 46 L HN 0.135 nan 8.230 nan 0.000 0.433 47 I N -1.364 119.202 120.570 -0.007 0.000 2.226 47 I HA -0.303 3.872 4.170 0.008 0.000 0.245 47 I C 2.581 178.713 176.117 0.025 0.000 1.100 47 I CA 0.888 62.197 61.300 0.015 0.000 1.374 47 I CB -0.274 37.736 38.000 0.016 0.000 1.057 47 I HN 0.292 nan 8.210 nan 0.000 0.413 48 Q N 1.483 121.288 119.800 0.009 0.000 2.077 48 Q HA -0.224 4.121 4.340 0.008 0.000 0.206 48 Q C 2.233 178.245 176.000 0.019 0.000 0.989 48 Q CA 1.869 57.678 55.803 0.010 0.000 0.853 48 Q CB -0.165 28.571 28.738 -0.003 0.000 0.907 48 Q HN 0.348 nan 8.270 nan 0.000 0.418 49 R N -0.481 120.027 120.500 0.012 0.000 2.120 49 R HA -0.084 4.261 4.340 0.008 0.000 0.234 49 R C 2.094 178.412 176.300 0.031 0.000 1.123 49 R CA 1.253 57.361 56.100 0.014 0.000 0.975 49 R CB -0.331 29.969 30.300 0.000 0.000 0.866 49 R HN 0.334 nan 8.270 nan 0.000 0.446 50 I N 0.938 121.532 120.570 0.041 0.000 2.286 50 I HA -0.183 3.992 4.170 0.008 0.000 0.245 50 I C 2.615 178.855 176.117 0.205 0.000 1.104 50 I CA 1.797 63.142 61.300 0.076 0.000 1.397 50 I CB -1.578 36.456 38.000 0.056 0.000 1.072 50 I HN 0.261 nan 8.210 nan 0.000 0.417 51 T N -2.048 112.592 114.554 0.143 0.000 2.995 51 T HA -0.110 4.245 4.350 0.008 0.000 0.269 51 T C 1.428 176.169 174.700 0.068 0.000 1.091 51 T CA 0.867 63.031 62.100 0.107 0.000 1.128 51 T CB -0.332 68.560 68.868 0.039 0.000 0.891 51 T HN 0.133 nan 8.240 nan 0.000 0.492 52 D N 1.407 121.845 120.400 0.064 0.000 2.221 52 D HA -0.064 4.581 4.640 0.008 0.000 0.204 52 D C 2.117 178.456 176.300 0.065 0.000 0.982 52 D CA 0.676 54.703 54.000 0.044 0.000 0.857 52 D CB -0.130 40.688 40.800 0.030 0.000 0.934 52 D HN 0.314 nan 8.370 nan 0.000 0.475 53 R N -0.024 120.555 120.500 0.132 0.000 2.276 53 R HA 0.046 4.391 4.340 0.008 0.000 0.203 53 R C 0.470 176.880 176.300 0.183 0.000 1.017 53 R CA -0.183 56.025 56.100 0.180 0.000 1.010 53 R CB -0.556 29.884 30.300 0.234 0.000 0.900 53 R HN 0.161 nan 8.270 nan 0.000 0.469 54 L N 2.788 124.042 121.223 0.052 0.000 2.461 54 L HA 0.072 4.417 4.340 0.008 0.000 0.272 54 L C -0.966 175.874 176.870 -0.050 0.000 1.197 54 L CA -1.387 53.381 54.840 -0.120 0.000 0.836 54 L CB 0.148 42.079 42.059 -0.213 0.000 1.105 54 L HN -0.019 nan 8.230 nan 0.000 0.477 55 P HA 0.007 nan 4.420 nan 0.000 0.230 55 P C -0.296 176.986 177.300 -0.030 0.000 1.158 55 P CA 0.716 63.797 63.100 -0.030 0.000 0.769 55 P CB 0.442 32.124 31.700 -0.030 0.000 0.807 56 A N -0.756 122.038 122.820 -0.043 0.000 2.515 56 A HA 0.505 4.830 4.320 0.008 0.000 0.296 56 A C -0.503 177.059 177.584 -0.035 0.000 1.094 56 A CA -0.829 51.188 52.037 -0.033 0.000 0.718 56 A CB 1.266 20.247 19.000 -0.032 0.000 1.307 56 A HN -0.184 nan 8.150 nan 0.000 0.408 57 K N -0.002 120.383 120.400 -0.025 0.000 2.469 57 K HA 0.429 4.754 4.320 0.008 0.000 0.274 57 K C -0.114 176.469 176.600 -0.029 0.000 0.983 57 K CA 0.827 57.100 56.287 -0.023 0.000 0.974 57 K CB 0.677 33.167 32.500 -0.017 0.000 0.913 57 K HN 0.980 nan 8.250 nan 0.000 0.493 58 A N 3.716 126.518 122.820 -0.029 0.000 2.480 58 A HA 0.363 4.688 4.320 0.008 0.000 0.289 58 A C -2.672 174.897 177.584 -0.025 0.000 1.044 58 A CA -1.430 50.588 52.037 -0.031 0.000 0.761 58 A CB 0.837 19.810 19.000 -0.045 0.000 1.289 58 A HN 0.442 nan 8.150 nan 0.000 0.401 59 P HA 0.360 nan 4.420 nan 0.000 0.268 59 P C -0.702 176.585 177.300 -0.021 0.000 1.205 59 P CA -0.133 62.955 63.100 -0.020 0.000 0.771 59 P CB 0.789 32.477 31.700 -0.020 0.000 0.858 60 L N 3.891 125.102 121.223 -0.020 0.000 2.296 60 L HA 0.428 4.773 4.340 0.008 0.000 0.286 60 L C -1.021 175.833 176.870 -0.025 0.000 1.023 60 L CA -0.334 54.495 54.840 -0.018 0.000 0.812 60 L CB 0.544 42.595 42.059 -0.012 0.000 1.223 60 L HN 0.215 nan 8.230 nan 0.000 0.421 61 L N 4.044 125.251 121.223 -0.027 0.000 2.346 61 L HA 0.526 4.871 4.340 0.008 0.000 0.274 61 L C -0.045 176.798 176.870 -0.047 0.000 1.007 61 L CA -0.705 54.110 54.840 -0.043 0.000 0.818 61 L CB 1.855 43.889 42.059 -0.041 0.000 1.284 61 L HN 0.613 nan 8.230 nan 0.000 0.424 62 E N 2.838 122.985 120.200 -0.088 0.000 2.257 62 E HA 0.292 4.647 4.350 0.008 0.000 0.278 62 E C -1.403 175.133 176.600 -0.108 0.000 1.049 62 E CA -0.513 55.828 56.400 -0.099 0.000 0.876 62 E CB 1.022 30.621 29.700 -0.168 0.000 1.035 62 E HN 0.337 nan 8.360 nan 0.000 0.419 63 L N 5.837 127.096 121.223 0.059 0.000 2.471 63 L HA 0.288 4.633 4.340 0.008 0.000 0.263 63 L C -1.468 175.576 176.870 0.290 0.000 0.985 63 L CA -0.585 54.352 54.840 0.161 0.000 0.868 63 L CB 1.590 43.693 42.059 0.073 0.000 1.203 63 L HN 0.431 nan 8.230 nan 0.000 0.429 64 D N 3.500 124.206 120.400 0.509 0.000 2.347 64 D HA 0.076 4.721 4.640 0.008 0.000 0.235 64 D C 0.794 177.092 176.300 -0.003 0.000 1.149 64 D CA 0.037 54.184 54.000 0.245 0.000 0.850 64 D CB 1.744 42.705 40.800 0.267 0.000 1.061 64 D HN 0.338 nan 8.370 nan 0.000 0.487 65 V N 4.080 123.904 119.914 -0.149 0.000 3.305 65 V HA -0.114 4.011 4.120 0.008 0.000 0.269 65 V C 1.715 177.692 176.094 -0.195 0.000 1.157 65 V CA 1.460 63.693 62.300 -0.113 0.000 1.157 65 V CB -0.317 31.449 31.823 -0.095 0.000 0.772 65 V HN 0.599 nan 8.190 nan 0.000 0.498 66 Q N -0.365 119.237 119.800 -0.330 0.000 2.392 66 Q HA 0.070 4.415 4.340 0.008 0.000 0.203 66 Q C 0.739 176.649 176.000 -0.149 0.000 0.917 66 Q CA 0.017 55.590 55.803 -0.384 0.000 0.939 66 Q CB 0.104 28.578 28.738 -0.440 0.000 1.063 66 Q HN 0.651 nan 8.270 nan 0.000 0.516 67 N N 1.427 120.027 118.700 -0.166 0.000 2.437 67 N HA -0.003 4.742 4.740 0.008 0.000 0.243 67 N C 0.752 176.214 175.510 -0.080 0.000 1.041 67 N CA -0.113 52.808 53.050 -0.216 0.000 0.940 67 N CB 0.666 38.770 38.487 -0.638 0.000 1.133 67 N HN 0.111 nan 8.380 nan 0.000 0.506 68 E N 1.982 122.174 120.200 -0.013 0.000 2.204 68 E HA -0.271 4.084 4.350 0.008 0.000 0.195 68 E C 0.970 177.600 176.600 0.049 0.000 0.990 68 E CA 0.922 57.348 56.400 0.043 0.000 0.821 68 E CB 0.040 29.771 29.700 0.052 0.000 0.750 68 E HN 0.707 nan 8.360 nan 0.000 0.477 69 E N 0.823 121.043 120.200 0.033 0.000 2.072 69 E HA -0.165 4.190 4.350 0.008 0.000 0.190 69 E C 1.951 178.657 176.600 0.177 0.000 0.982 69 E CA 0.784 57.234 56.400 0.083 0.000 0.803 69 E CB -0.028 29.718 29.700 0.076 0.000 0.755 69 E HN 0.513 nan 8.360 nan 0.000 0.453 70 H N -0.201 118.884 119.070 0.024 0.000 2.387 70 H HA -0.118 4.444 4.556 0.009 0.000 0.299 70 H C 2.225 177.565 175.328 0.019 0.000 1.090 70 H CA 0.868 56.929 56.048 0.022 0.000 1.332 70 H CB 0.171 29.950 29.762 0.028 0.000 1.386 70 H HN 0.175 nan 8.280 nan 0.000 0.516 71 L N 0.140 121.453 121.223 0.149 0.000 2.072 71 L HA -0.071 4.274 4.340 0.008 0.000 0.205 71 L C 2.924 179.831 176.870 0.061 0.000 1.079 71 L CA 0.663 55.555 54.840 0.087 0.000 0.752 71 L CB -0.308 41.799 42.059 0.080 0.000 0.906 71 L HN 0.255 nan 8.230 nan 0.000 0.436 72 A N 0.170 123.029 122.820 0.064 0.000 1.908 72 A HA -0.240 4.085 4.320 0.008 0.000 0.218 72 A C 2.504 180.110 177.584 0.037 0.000 1.181 72 A CA 2.246 54.311 52.037 0.047 0.000 0.627 72 A CB -0.750 18.278 19.000 0.047 0.000 0.818 72 A HN 0.505 nan 8.150 nan 0.000 0.445 73 S N -0.791 114.935 115.700 0.044 0.000 2.496 73 S HA 0.070 4.545 4.470 0.008 0.000 0.224 73 S C 1.845 176.452 174.600 0.012 0.000 0.996 73 S CA 0.668 58.884 58.200 0.026 0.000 0.927 73 S CB -0.396 62.820 63.200 0.027 0.000 0.774 73 S HN 0.407 nan 8.310 nan 0.000 0.524 74 L N 1.601 122.834 121.223 0.017 0.000 1.990 74 L HA -0.157 4.188 4.340 0.008 0.000 0.213 74 L C 2.873 179.738 176.870 -0.008 0.000 1.072 74 L CA 2.252 57.093 54.840 0.003 0.000 0.755 74 L CB -1.439 40.627 42.059 0.012 0.000 0.889 74 L HN 0.509 nan 8.230 nan 0.000 0.432 75 A N -0.390 122.426 122.820 -0.007 0.000 1.902 75 A HA -0.149 4.176 4.320 0.008 0.000 0.217 75 A C 2.319 179.897 177.584 -0.010 0.000 1.181 75 A CA 1.684 53.712 52.037 -0.014 0.000 0.623 75 A CB -1.235 17.756 19.000 -0.015 0.000 0.818 75 A HN 0.545 nan 8.150 nan 0.000 0.443 76 G N -0.574 108.223 108.800 -0.004 0.000 2.459 76 G HA2 -0.250 3.715 3.960 0.008 0.000 0.217 76 G HA3 -0.250 3.715 3.960 0.008 0.000 0.217 76 G C 1.762 176.657 174.900 -0.009 0.000 1.183 76 G CA 0.918 46.016 45.100 -0.004 0.000 0.776 76 G HN 0.553 nan 8.290 nan 0.000 0.552 77 R N -0.326 120.167 120.500 -0.012 0.000 2.105 77 R HA -0.043 4.302 4.340 0.008 0.000 0.239 77 R C 2.675 178.963 176.300 -0.019 0.000 1.135 77 R CA 1.183 57.271 56.100 -0.019 0.000 0.967 77 R CB -0.498 29.785 30.300 -0.029 0.000 0.861 77 R HN 0.324 nan 8.270 nan 0.000 0.442 78 V N 0.800 120.703 119.914 -0.018 0.000 2.307 78 V HA -0.242 3.883 4.120 0.008 0.000 0.245 78 V C 2.544 178.628 176.094 -0.016 0.000 1.045 78 V CA 2.327 64.616 62.300 -0.019 0.000 1.024 78 V CB -0.735 31.076 31.823 -0.020 0.000 0.651 78 V HN 0.559 nan 8.190 nan 0.000 0.449 79 T N -1.907 112.639 114.554 -0.013 0.000 2.788 79 T HA -0.237 4.118 4.350 0.008 0.000 0.268 79 T C 1.686 176.381 174.700 -0.009 0.000 1.044 79 T CA 1.592 63.686 62.100 -0.010 0.000 1.139 79 T CB -0.435 68.429 68.868 -0.007 0.000 0.867 79 T HN 0.535 nan 8.240 nan 0.000 0.454 80 E N 1.550 121.745 120.200 -0.010 0.000 2.070 80 E HA -0.169 4.186 4.350 0.008 0.000 0.197 80 E C 2.634 179.227 176.600 -0.011 0.000 1.004 80 E CA 1.362 57.756 56.400 -0.010 0.000 0.805 80 E CB -0.389 29.304 29.700 -0.012 0.000 0.744 80 E HN 0.697 nan 8.360 nan 0.000 0.451 81 A N 1.394 124.206 122.820 -0.014 0.000 1.898 81 A HA -0.143 4.182 4.320 0.008 0.000 0.216 81 A C 2.216 179.792 177.584 -0.013 0.000 1.181 81 A CA 1.447 53.475 52.037 -0.015 0.000 0.620 81 A CB -0.629 18.361 19.000 -0.017 0.000 0.819 81 A HN 0.413 nan 8.150 nan 0.000 0.442 82 I N -4.408 116.155 120.570 -0.012 0.000 3.030 82 I HA 0.466 4.641 4.170 0.008 0.000 0.270 82 I C 0.892 177.004 176.117 -0.008 0.000 1.211 82 I CA 0.548 61.842 61.300 -0.010 0.000 1.479 82 I CB -0.229 37.764 38.000 -0.011 0.000 1.105 82 I HN 0.441 nan 8.210 nan 0.000 0.447 83 G N 1.816 110.612 108.800 -0.007 0.000 3.055 83 G HA2 0.207 4.172 3.960 0.008 0.000 0.685 83 G HA3 0.207 4.172 3.960 0.008 0.000 0.685 83 G C -0.194 174.703 174.900 -0.004 0.000 1.212 83 G CA -0.589 44.508 45.100 -0.005 0.000 0.822 83 G HN 0.752 nan 8.290 nan 0.000 0.610 84 A N 0.877 123.696 122.820 -0.003 0.000 2.584 84 A HA 0.597 4.922 4.320 0.008 0.000 0.239 84 A C 2.130 179.714 177.584 0.000 0.000 1.043 84 A CA 2.543 54.580 52.037 -0.001 0.000 0.756 84 A CB -0.060 18.940 19.000 -0.000 0.000 0.963 84 A HN 2.988 nan 8.150 nan 0.000 0.511 85 G N 2.207 111.008 108.800 0.002 0.000 2.205 85 G HA2 -0.270 3.695 3.960 0.008 0.000 0.261 85 G HA3 -0.270 3.695 3.960 0.008 0.000 0.261 85 G C 0.093 174.994 174.900 0.002 0.000 0.980 85 G CA 0.504 45.606 45.100 0.003 0.000 0.632 85 G HN 0.991 nan 8.290 nan 0.000 0.533 86 N N 0.217 118.917 118.700 0.000 0.000 2.487 86 N HA 0.609 5.354 4.740 0.008 0.000 0.292 86 N C -0.160 175.349 175.510 -0.002 0.000 1.108 86 N CA -0.437 52.613 53.050 -0.001 0.000 0.956 86 N CB 1.163 39.648 38.487 -0.003 0.000 1.176 86 N HN 0.185 nan 8.380 nan 0.000 0.484 87 K N 0.977 121.376 120.400 -0.002 0.000 2.395 87 K HA 0.509 4.834 4.320 0.008 0.000 0.245 87 K C -0.894 175.700 176.600 -0.010 0.000 1.017 87 K CA -0.787 55.497 56.287 -0.006 0.000 0.852 87 K CB 1.695 34.195 32.500 0.000 0.000 1.311 87 K HN 0.242 nan 8.250 nan 0.000 0.452 88 L N 1.299 122.511 121.223 -0.017 0.000 2.395 88 L HA 0.167 4.512 4.340 0.008 0.000 0.269 88 L C 0.642 177.502 176.870 -0.017 0.000 1.133 88 L CA -0.060 54.768 54.840 -0.019 0.000 0.812 88 L CB 0.576 42.618 42.059 -0.028 0.000 1.125 88 L HN 0.659 nan 8.230 nan 0.000 0.452 89 D N 1.102 121.496 120.400 -0.011 0.000 2.392 89 D HA 0.163 4.808 4.640 0.008 0.000 0.206 89 D C 0.592 176.888 176.300 -0.006 0.000 1.046 89 D CA 0.356 54.352 54.000 -0.007 0.000 0.865 89 D CB 1.300 42.099 40.800 -0.002 0.000 0.969 89 D HN 0.672 nan 8.370 nan 0.000 0.509 90 G N 0.208 109.004 108.800 -0.007 0.000 2.659 90 G HA2 0.524 4.489 3.960 0.008 0.000 0.296 90 G HA3 0.524 4.489 3.960 0.008 0.000 0.296 90 G C -1.429 173.467 174.900 -0.005 0.000 1.369 90 G CA -0.364 44.736 45.100 0.001 0.000 0.937 90 G HN -0.061 nan 8.290 nan 0.000 0.485 91 V N 0.538 120.454 119.914 0.003 0.000 2.711 91 V HA 0.503 4.628 4.120 0.008 0.000 0.304 91 V C -0.713 175.410 176.094 0.048 0.000 1.097 91 V CA -0.682 61.621 62.300 0.004 0.000 0.906 91 V CB 1.932 33.734 31.823 -0.035 0.000 1.015 91 V HN 0.654 nan 8.190 nan 0.000 0.427 92 V N 4.181 124.133 119.914 0.063 0.000 2.350 92 V HA 0.391 4.516 4.120 0.008 0.000 0.285 92 V C -0.263 175.914 176.094 0.137 0.000 1.014 92 V CA -0.579 61.785 62.300 0.108 0.000 0.831 92 V CB 1.392 33.261 31.823 0.077 0.000 1.000 92 V HN 0.893 nan 8.190 nan 0.000 0.433 93 H N 4.050 123.195 119.070 0.125 0.000 2.705 93 H HA 0.366 4.927 4.556 0.008 0.000 0.291 93 H C -0.045 175.367 175.328 0.141 0.000 1.085 93 H CA 0.192 56.332 56.048 0.153 0.000 1.357 93 H CB 1.462 31.406 29.762 0.303 0.000 1.419 93 H HN 0.623 nan 8.280 nan 0.000 0.462 94 S N 7.147 122.852 115.700 0.008 0.000 2.474 94 S HA 0.245 4.720 4.470 0.008 0.000 0.224 94 S C -0.224 174.364 174.600 -0.019 0.000 1.209 94 S CA -0.778 57.463 58.200 0.070 0.000 1.212 94 S CB -0.872 62.377 63.200 0.083 0.000 1.137 94 S HN 0.651 nan 8.310 nan 0.000 0.446 95 I N -0.600 119.880 120.570 -0.150 0.000 2.646 95 I HA 1.007 5.182 4.170 0.008 0.000 0.299 95 I C -0.302 175.861 176.117 0.076 0.000 1.036 95 I CA -0.694 60.539 61.300 -0.111 0.000 1.074 95 I CB 1.849 39.685 38.000 -0.273 0.000 1.258 95 I HN 0.355 nan 8.210 nan 0.000 0.430 96 G N 4.805 113.666 108.800 0.102 0.000 2.703 96 G HA2 0.647 4.612 3.960 0.008 0.000 0.294 96 G HA3 0.647 4.612 3.960 0.008 0.000 0.294 96 G C -2.222 172.809 174.900 0.218 0.000 1.451 96 G CA -0.539 44.656 45.100 0.159 0.000 0.869 96 G HN 0.808 nan 8.290 nan 0.000 0.516 97 F N 0.981 120.938 119.950 0.010 0.000 2.690 97 F HA 0.754 5.285 4.527 0.007 0.000 0.311 97 F C -1.709 174.084 175.800 -0.011 0.000 1.111 97 F CA -0.976 57.020 58.000 -0.008 0.000 1.003 97 F CB 2.312 41.287 39.000 -0.041 0.000 1.283 97 F HN 0.661 nan 8.300 nan 0.000 0.442 98 M N 7.540 126.595 119.600 -0.909 0.000 2.324 98 M HA 0.581 5.066 4.480 0.008 0.000 0.288 98 M C -2.820 172.854 176.300 -1.043 0.000 1.097 98 M CA -2.276 52.592 55.300 -0.720 0.000 0.928 98 M CB 2.087 34.495 32.600 -0.320 0.000 1.648 98 M HN 0.259 nan 8.290 nan 0.000 0.460 99 P HA -0.017 nan 4.420 nan 0.000 0.266 99 P C 0.225 177.374 177.300 -0.252 0.000 1.193 99 P CA 0.070 62.938 63.100 -0.388 0.000 0.770 99 P CB 0.482 32.100 31.700 -0.137 0.000 0.836 100 Q N 2.115 121.827 119.800 -0.147 0.000 2.197 100 Q HA -0.285 4.060 4.340 0.008 0.000 0.211 100 Q C 1.438 177.415 176.000 -0.039 0.000 0.993 100 Q CA 2.702 58.463 55.803 -0.070 0.000 0.883 100 Q CB -0.996 27.728 28.738 -0.022 0.000 0.916 100 Q HN 0.392 nan 8.270 nan 0.000 0.418 101 T N -0.318 114.208 114.554 -0.046 0.000 2.849 101 T HA -0.097 4.258 4.350 0.008 0.000 0.270 101 T C 1.299 175.995 174.700 -0.006 0.000 1.066 101 T CA 1.458 63.541 62.100 -0.029 0.000 1.130 101 T CB -0.434 68.399 68.868 -0.058 0.000 0.864 101 T HN 0.606 nan 8.240 nan 0.000 0.481 102 G N -0.290 108.495 108.800 -0.024 0.000 3.189 102 G HA2 0.450 4.415 3.960 0.008 0.000 0.225 102 G HA3 0.450 4.415 3.960 0.008 0.000 0.225 102 G C 0.192 175.203 174.900 0.184 0.000 1.159 102 G CA -0.209 44.956 45.100 0.109 0.000 0.763 102 G HN 0.374 nan 8.290 nan 0.000 0.549 103 M N -1.756 117.894 119.600 0.084 0.000 2.664 103 M HA 0.515 5.000 4.480 0.008 0.000 0.279 103 M C 0.981 177.321 176.300 0.066 0.000 1.275 103 M CA 0.010 55.348 55.300 0.064 0.000 0.829 103 M CB 2.104 34.699 32.600 -0.008 0.000 1.727 103 M HN 0.290 nan 8.290 nan 0.000 0.459 104 G N 0.959 109.802 108.800 0.070 0.000 2.602 104 G HA2 -0.316 3.650 3.960 0.008 0.000 0.310 104 G HA3 -0.316 3.650 3.960 0.008 0.000 0.310 104 G C 0.344 175.280 174.900 0.060 0.000 1.183 104 G CA 0.841 45.977 45.100 0.060 0.000 0.979 104 G HN 0.607 nan 8.290 nan 0.000 0.545 105 I N 2.861 123.461 120.570 0.050 0.000 3.030 105 I HA 0.152 4.327 4.170 0.008 0.000 0.270 105 I C 1.424 177.575 176.117 0.056 0.000 1.211 105 I CA 0.124 61.452 61.300 0.047 0.000 1.479 105 I CB -0.269 37.753 38.000 0.037 0.000 1.105 105 I HN 0.505 nan 8.210 nan 0.000 0.447 106 N N 2.480 121.218 118.700 0.063 0.000 2.447 106 N HA -0.005 4.740 4.740 0.008 0.000 0.263 106 N C -2.290 173.282 175.510 0.104 0.000 1.226 106 N CA -1.073 52.022 53.050 0.075 0.000 0.906 106 N CB 0.676 39.204 38.487 0.067 0.000 1.060 106 N HN -0.087 nan 8.380 nan 0.000 0.468 107 P HA -0.075 nan 4.420 nan 0.000 0.264 107 P C 0.492 177.906 177.300 0.191 0.000 1.183 107 P CA 0.014 63.188 63.100 0.122 0.000 0.763 107 P CB 0.249 32.023 31.700 0.123 0.000 0.807 108 F N 3.541 123.487 119.950 -0.006 0.000 2.087 108 F HA -0.256 4.278 4.527 0.012 0.000 0.299 108 F C 1.650 177.665 175.800 0.359 0.000 1.100 108 F CA 1.778 59.805 58.000 0.045 0.000 1.226 108 F CB -0.472 38.356 39.000 -0.288 0.000 0.983 108 F HN 0.195 nan 8.300 nan 0.000 0.479 109 F N 0.443 120.543 119.950 0.250 0.000 2.451 109 F HA -0.082 4.447 4.527 0.004 0.000 0.299 109 F C 1.949 177.801 175.800 0.086 0.000 1.101 109 F CA 0.900 58.997 58.000 0.162 0.000 1.436 109 F CB -0.998 38.102 39.000 0.167 0.000 1.074 109 F HN 0.012 nan 8.300 nan 0.000 0.553 110 D N -0.219 120.332 120.400 0.252 0.000 2.339 110 D HA 0.149 4.794 4.640 0.008 0.000 0.217 110 D C 0.893 177.219 176.300 0.043 0.000 1.050 110 D CA 0.195 54.274 54.000 0.131 0.000 0.856 110 D CB -0.126 40.742 40.800 0.114 0.000 0.922 110 D HN 0.031 nan 8.370 nan 0.000 0.518 111 A N 2.679 125.502 122.820 0.005 0.000 2.444 111 A HA 0.360 4.685 4.320 0.008 0.000 0.273 111 A C -2.007 175.437 177.584 -0.234 0.000 1.136 111 A CA -0.933 51.003 52.037 -0.168 0.000 0.799 111 A CB 0.061 18.833 19.000 -0.380 0.000 1.081 111 A HN -0.051 nan 8.150 nan 0.000 0.509 112 P HA 0.014 nan 4.420 nan 0.000 0.274 112 P C 0.202 177.381 177.300 -0.200 0.000 1.237 112 P CA -0.130 62.890 63.100 -0.134 0.000 0.793 112 P CB 0.518 32.167 31.700 -0.084 0.000 0.977 113 Y N 2.062 122.217 120.300 -0.242 0.000 2.293 113 Y HA -0.127 4.426 4.550 0.005 0.000 0.291 113 Y C 2.488 178.267 175.900 -0.202 0.000 1.137 113 Y CA 1.982 59.922 58.100 -0.267 0.000 1.202 113 Y CB -1.002 37.338 38.460 -0.199 0.000 0.990 113 Y HN 0.455 nan 8.280 nan 0.000 0.537 114 A N 0.037 122.697 122.820 -0.267 0.000 1.940 114 A HA -0.207 4.118 4.320 0.008 0.000 0.219 114 A C 1.925 179.336 177.584 -0.287 0.000 1.176 114 A CA 2.074 53.952 52.037 -0.266 0.000 0.631 114 A CB -0.760 18.170 19.000 -0.116 0.000 0.814 114 A HN 0.493 nan 8.150 nan 0.000 0.446 115 D N -0.223 120.022 120.400 -0.259 0.000 2.078 115 D HA -0.102 4.543 4.640 0.008 0.000 0.193 115 D C 2.101 178.215 176.300 -0.310 0.000 0.990 115 D CA 1.556 55.422 54.000 -0.224 0.000 0.827 115 D CB -0.769 39.910 40.800 -0.201 0.000 0.975 115 D HN 0.167 nan 8.370 nan 0.000 0.451 116 V N 0.719 120.342 119.914 -0.484 0.000 2.317 116 V HA -0.267 3.858 4.120 0.008 0.000 0.251 116 V C 2.551 178.382 176.094 -0.439 0.000 1.065 116 V CA 2.090 64.077 62.300 -0.522 0.000 1.049 116 V CB -0.669 30.684 31.823 -0.783 0.000 0.651 116 V HN 0.196 nan 8.190 nan 0.000 0.450 117 S N -0.920 114.347 115.700 -0.721 0.000 2.368 117 S HA -0.229 4.246 4.470 0.008 0.000 0.224 117 S C 2.135 176.611 174.600 -0.207 0.000 1.029 117 S CA 1.883 59.735 58.200 -0.580 0.000 0.988 117 S CB -0.257 62.425 63.200 -0.862 0.000 0.838 117 S HN 0.636 nan 8.310 nan 0.000 0.462 118 K N 0.210 120.520 120.400 -0.149 0.000 2.057 118 K HA -0.076 4.249 4.320 0.008 0.000 0.207 118 K C 2.112 178.775 176.600 0.105 0.000 1.049 118 K CA 1.487 57.785 56.287 0.019 0.000 0.931 118 K CB -0.834 31.694 32.500 0.046 0.000 0.714 118 K HN 0.436 nan 8.250 nan 0.000 0.440 119 G N 1.382 110.216 108.800 0.056 0.000 2.418 119 G HA2 -0.207 3.758 3.960 0.008 0.000 0.217 119 G HA3 -0.207 3.758 3.960 0.008 0.000 0.217 119 G C 1.521 176.483 174.900 0.102 0.000 1.158 119 G CA 0.830 45.980 45.100 0.082 0.000 0.771 119 G HN 0.275 nan 8.290 nan 0.000 0.545 120 I N -0.086 120.526 120.570 0.069 0.000 2.286 120 I HA -0.171 4.004 4.170 0.008 0.000 0.248 120 I C 2.564 178.799 176.117 0.197 0.000 1.115 120 I CA 1.018 62.390 61.300 0.119 0.000 1.392 120 I CB -0.307 37.749 38.000 0.094 0.000 1.065 120 I HN 0.159 nan 8.210 nan 0.000 0.418 121 H N 1.634 120.730 119.070 0.044 0.000 2.267 121 H HA -0.148 4.413 4.556 0.007 0.000 0.297 121 H C 2.200 177.618 175.328 0.150 0.000 1.080 121 H CA 2.012 58.097 56.048 0.061 0.000 1.278 121 H CB -0.286 29.454 29.762 -0.037 0.000 1.365 121 H HN 0.239 nan 8.280 nan 0.000 0.489 122 I N -0.373 120.314 120.570 0.196 0.000 2.252 122 I HA -0.198 3.977 4.170 0.008 0.000 0.245 122 I C 2.409 178.651 176.117 0.207 0.000 1.102 122 I CA 1.354 62.706 61.300 0.087 0.000 1.385 122 I CB -0.148 37.854 38.000 0.003 0.000 1.064 122 I HN 0.137 nan 8.210 nan 0.000 0.414 123 S N -0.008 115.823 115.700 0.218 0.000 2.446 123 S HA 0.161 4.636 4.470 0.008 0.000 0.225 123 S C 1.721 176.449 174.600 0.213 0.000 1.016 123 S CA 0.888 59.225 58.200 0.229 0.000 0.943 123 S CB 0.301 63.600 63.200 0.166 0.000 0.786 123 S HN 0.514 nan 8.310 nan 0.000 0.508 124 A N -0.151 122.793 122.820 0.207 0.000 2.008 124 A HA 0.347 4.672 4.320 0.008 0.000 0.201 124 A C 1.644 179.344 177.584 0.194 0.000 1.794 124 A CA -0.004 52.127 52.037 0.157 0.000 0.952 124 A CB -1.067 18.026 19.000 0.155 0.000 1.147 124 A HN 0.357 nan 8.150 nan 0.000 0.589 125 Y N 2.461 122.844 120.300 0.137 0.000 2.165 125 Y HA -0.278 4.277 4.550 0.009 0.000 0.286 125 Y C 2.822 178.821 175.900 0.165 0.000 1.155 125 Y CA 2.551 60.730 58.100 0.131 0.000 1.164 125 Y CB -0.082 38.440 38.460 0.105 0.000 0.978 125 Y HN 0.421 nan 8.280 nan 0.000 0.513 126 S N -0.984 114.904 115.700 0.314 0.000 2.419 126 S HA -0.317 4.158 4.470 0.008 0.000 0.235 126 S C 1.901 176.582 174.600 0.135 0.000 1.019 126 S CA 1.226 59.574 58.200 0.246 0.000 0.982 126 S CB -1.359 62.046 63.200 0.341 0.000 0.789 126 S HN 0.664 nan 8.310 nan 0.000 0.490 127 Y N 2.626 122.834 120.300 -0.154 0.000 2.165 127 Y HA -0.103 4.452 4.550 0.008 0.000 0.286 127 Y C 2.648 178.446 175.900 -0.170 0.000 1.155 127 Y CA 1.141 59.036 58.100 -0.341 0.000 1.164 127 Y CB -0.948 37.238 38.460 -0.455 0.000 0.978 127 Y HN 0.371 nan 8.280 nan 0.000 0.513 128 A N -1.185 121.536 122.820 -0.165 0.000 1.897 128 A HA -0.128 4.197 4.320 0.008 0.000 0.215 128 A C 2.418 179.836 177.584 -0.276 0.000 1.181 128 A CA 1.676 53.567 52.037 -0.244 0.000 0.620 128 A CB -1.119 17.710 19.000 -0.284 0.000 0.821 128 A HN 0.461 nan 8.150 nan 0.000 0.443 129 S N -0.222 115.293 115.700 -0.308 0.000 2.359 129 S HA -0.243 4.232 4.470 0.008 0.000 0.222 129 S C 2.070 176.613 174.600 -0.094 0.000 1.038 129 S CA 2.004 60.109 58.200 -0.159 0.000 1.051 129 S CB -0.447 62.740 63.200 -0.022 0.000 0.944 129 S HN 0.570 nan 8.310 nan 0.000 0.433 130 M N 0.759 120.312 119.600 -0.079 0.000 2.159 130 M HA -0.131 4.354 4.480 0.008 0.000 0.263 130 M C 2.439 178.647 176.300 -0.154 0.000 1.063 130 M CA 1.433 56.688 55.300 -0.074 0.000 1.110 130 M CB -0.528 32.068 32.600 -0.007 0.000 1.374 130 M HN 0.426 nan 8.290 nan 0.000 0.411 131 A N 0.239 122.909 122.820 -0.250 0.000 1.930 131 A HA -0.194 4.131 4.320 0.008 0.000 0.217 131 A C 2.152 179.619 177.584 -0.195 0.000 1.175 131 A CA 1.804 53.680 52.037 -0.267 0.000 0.627 131 A CB -0.626 18.173 19.000 -0.336 0.000 0.815 131 A HN 0.458 nan 8.150 nan 0.000 0.443 132 K N -0.187 120.124 120.400 -0.147 0.000 2.057 132 K HA -0.068 4.257 4.320 0.008 0.000 0.206 132 K C 2.120 178.671 176.600 -0.081 0.000 1.050 132 K CA 1.230 57.459 56.287 -0.095 0.000 0.935 132 K CB -0.316 32.145 32.500 -0.066 0.000 0.715 132 K HN 0.342 nan 8.250 nan 0.000 0.439 133 A N 1.106 123.882 122.820 -0.074 0.000 1.898 133 A HA -0.053 4.272 4.320 0.008 0.000 0.216 133 A C 2.040 179.580 177.584 -0.074 0.000 1.181 133 A CA 1.127 53.133 52.037 -0.050 0.000 0.620 133 A CB -0.306 18.678 19.000 -0.027 0.000 0.819 133 A HN 0.326 nan 8.150 nan 0.000 0.442 134 L N -1.077 120.079 121.223 -0.111 0.000 2.463 134 L HA 0.136 4.481 4.340 0.008 0.000 0.219 134 L C 2.238 178.991 176.870 -0.196 0.000 1.088 134 L CA 0.013 54.779 54.840 -0.124 0.000 0.849 134 L CB -0.226 41.767 42.059 -0.110 0.000 1.012 134 L HN 0.298 nan 8.230 nan 0.000 0.468 135 L N 0.560 121.601 121.223 -0.304 0.000 2.043 135 L HA -0.194 4.151 4.340 0.008 0.000 0.212 135 L C -0.250 176.283 176.870 -0.562 0.000 1.075 135 L CA 1.746 56.228 54.840 -0.595 0.000 0.752 135 L CB -1.457 40.049 42.059 -0.921 0.000 0.891 135 L HN 0.206 nan 8.230 nan 0.000 0.432 136 P HA -0.178 nan 4.420 nan 0.000 0.217 136 P C 1.027 178.320 177.300 -0.012 0.000 1.148 136 P CA 1.404 64.490 63.100 -0.023 0.000 0.828 136 P CB -0.089 31.619 31.700 0.013 0.000 0.783 137 I N -6.526 114.007 120.570 -0.062 0.000 3.637 137 I HA 0.354 4.529 4.170 0.008 0.000 0.342 137 I C 0.020 176.108 176.117 -0.047 0.000 1.545 137 I CA -0.179 61.101 61.300 -0.034 0.000 1.126 137 I CB -0.410 37.573 38.000 -0.028 0.000 1.375 137 I HN -0.247 nan 8.210 nan 0.000 0.467 138 M N 1.310 120.870 119.600 -0.068 0.000 2.456 138 M HA 0.435 4.920 4.480 0.008 0.000 0.324 138 M C -0.481 175.821 176.300 0.003 0.000 1.124 138 M CA -0.545 54.722 55.300 -0.055 0.000 0.959 138 M CB 1.710 34.242 32.600 -0.113 0.000 1.692 138 M HN 0.138 nan 8.290 nan 0.000 0.444 139 N N 2.667 121.371 118.700 0.007 0.000 2.525 139 N HA 0.338 5.083 4.740 0.008 0.000 0.271 139 N C -2.482 173.050 175.510 0.037 0.000 1.194 139 N CA -1.156 51.909 53.050 0.025 0.000 0.964 139 N CB 0.290 38.783 38.487 0.011 0.000 1.126 139 N HN 0.255 nan 8.380 nan 0.000 0.452 140 P HA 0.007 nan 4.420 nan 0.000 0.266 140 P C 0.794 178.103 177.300 0.016 0.000 1.186 140 P CA 0.706 63.830 63.100 0.039 0.000 0.767 140 P CB 0.321 32.037 31.700 0.026 0.000 0.820 141 G N 1.196 110.003 108.800 0.011 0.000 2.189 141 G HA2 -0.204 3.761 3.960 0.008 0.000 0.267 141 G HA3 -0.204 3.761 3.960 0.008 0.000 0.267 141 G C 0.718 175.616 174.900 -0.004 0.000 0.975 141 G CA 0.065 45.162 45.100 -0.007 0.000 0.644 141 G HN 0.901 nan 8.290 nan 0.000 0.537 142 G N -0.769 108.035 108.800 0.006 0.000 2.631 142 G HA2 0.549 4.514 3.960 0.008 0.000 0.271 142 G HA3 0.549 4.514 3.960 0.008 0.000 0.271 142 G C 0.133 175.036 174.900 0.005 0.000 1.302 142 G CA 0.945 46.045 45.100 0.001 0.000 1.002 142 G HN 1.487 nan 8.290 nan 0.000 0.519 143 S N -1.302 114.400 115.700 0.004 0.000 2.603 143 S HA 0.511 4.986 4.470 0.008 0.000 0.274 143 S C -0.905 173.707 174.600 0.020 0.000 1.168 143 S CA -0.756 57.456 58.200 0.019 0.000 0.963 143 S CB 0.691 63.909 63.200 0.030 0.000 1.078 143 S HN 0.484 nan 8.310 nan 0.000 0.477 144 I N 4.087 124.677 120.570 0.033 0.000 2.404 144 I HA 0.620 4.795 4.170 0.008 0.000 0.293 144 I C -0.848 175.361 176.117 0.152 0.000 0.992 144 I CA -0.989 60.339 61.300 0.047 0.000 1.149 144 I CB 1.998 39.967 38.000 -0.051 0.000 1.315 144 I HN 0.329 nan 8.210 nan 0.000 0.446 145 V N 4.533 124.561 119.914 0.190 0.000 2.577 145 V HA 0.722 4.847 4.120 0.008 0.000 0.303 145 V C 0.293 176.569 176.094 0.304 0.000 1.042 145 V CA -0.470 61.953 62.300 0.205 0.000 0.872 145 V CB 1.698 33.593 31.823 0.120 0.000 0.998 145 V HN 0.923 nan 8.190 nan 0.000 0.423 146 G N 3.855 112.797 108.800 0.236 0.000 2.568 146 G HA2 0.738 4.703 3.960 0.008 0.000 0.313 146 G HA3 0.738 4.703 3.960 0.008 0.000 0.313 146 G C -0.938 173.995 174.900 0.056 0.000 1.227 146 G CA -0.866 44.337 45.100 0.171 0.000 0.979 146 G HN 0.383 nan 8.290 nan 0.000 0.486 147 M N 1.299 120.966 119.600 0.111 0.000 2.268 147 M HA 0.424 4.909 4.480 0.008 0.000 0.344 147 M C -1.137 175.206 176.300 0.071 0.000 1.106 147 M CA -1.028 54.327 55.300 0.090 0.000 1.010 147 M CB 1.315 33.996 32.600 0.135 0.000 1.649 147 M HN 0.586 nan 8.290 nan 0.000 0.443 148 D N 1.671 122.100 120.400 0.047 0.000 2.490 148 D HA 0.625 5.270 4.640 0.008 0.000 0.232 148 D C -1.988 174.415 176.300 0.172 0.000 1.053 148 D CA -0.272 53.765 54.000 0.062 0.000 0.914 148 D CB 1.866 42.627 40.800 -0.065 0.000 1.431 148 D HN 0.359 nan 8.370 nan 0.000 0.483 149 F N 1.770 121.747 119.950 0.045 0.000 2.536 149 F HA 0.259 4.791 4.527 0.008 0.000 0.322 149 F C -0.653 175.185 175.800 0.062 0.000 1.144 149 F CA -1.101 56.903 58.000 0.006 0.000 0.924 149 F CB 1.442 40.395 39.000 -0.079 0.000 1.181 149 F HN 0.173 nan 8.300 nan 0.000 0.438 150 D N 8.065 128.227 120.400 -0.396 0.000 2.455 150 D HA 0.068 4.713 4.640 0.008 0.000 0.265 150 D C -1.911 174.316 176.300 -0.121 0.000 1.284 150 D CA -1.108 52.789 54.000 -0.172 0.000 0.944 150 D CB 0.919 41.645 40.800 -0.125 0.000 1.121 150 D HN 0.287 nan 8.370 nan 0.000 0.525 151 P HA 0.045 nan 4.420 nan 0.000 0.266 151 P C 0.810 178.140 177.300 0.050 0.000 1.381 151 P CA -0.050 63.110 63.100 0.100 0.000 0.940 151 P CB 0.164 31.958 31.700 0.157 0.000 1.435 152 S N -0.321 115.390 115.700 0.017 0.000 2.423 152 S HA -0.018 4.457 4.470 0.008 0.000 0.231 152 S C 0.991 175.584 174.600 -0.013 0.000 1.014 152 S CA 0.280 58.484 58.200 0.008 0.000 0.965 152 S CB -0.450 62.754 63.200 0.006 0.000 0.785 152 S HN 0.109 nan 8.310 nan 0.000 0.495 153 R N 0.477 120.961 120.500 -0.025 0.000 2.740 153 R HA 0.741 5.086 4.340 0.008 0.000 0.282 153 R C -0.330 175.957 176.300 -0.022 0.000 0.969 153 R CA -0.255 55.824 56.100 -0.036 0.000 0.918 153 R CB 1.746 32.012 30.300 -0.057 0.000 1.175 153 R HN 0.290 nan 8.270 nan 0.000 0.464 154 A N 3.349 126.141 122.820 -0.047 0.000 2.406 154 A HA 0.516 4.841 4.320 0.008 0.000 0.243 154 A C 0.103 177.670 177.584 -0.029 0.000 1.082 154 A CA 0.028 52.029 52.037 -0.061 0.000 0.786 154 A CB 0.239 19.152 19.000 -0.145 0.000 1.029 154 A HN 0.820 nan 8.150 nan 0.000 0.495 155 M N 0.032 119.630 119.600 -0.002 0.000 2.682 155 M HA 0.588 5.073 4.480 0.008 0.000 0.272 155 M C -3.028 173.294 176.300 0.037 0.000 1.232 155 M CA -1.805 53.516 55.300 0.034 0.000 0.849 155 M CB 1.586 34.249 32.600 0.105 0.000 1.695 155 M HN 0.356 nan 8.290 nan 0.000 0.481 156 P HA 0.236 nan 4.420 nan 0.000 0.267 156 P C 0.563 177.921 177.300 0.095 0.000 1.200 156 P CA 1.159 64.284 63.100 0.041 0.000 0.772 156 P CB 0.857 32.580 31.700 0.038 0.000 0.855 157 A N 1.560 124.431 122.820 0.084 0.000 3.292 157 A HA -0.364 3.961 4.320 0.008 0.000 0.241 157 A C 1.738 179.424 177.584 0.171 0.000 0.569 157 A CA 1.953 54.058 52.037 0.113 0.000 1.149 157 A CB -3.060 16.000 19.000 0.100 0.000 1.321 157 A HN 0.637 nan 8.150 nan 0.000 0.679 158 Y N 0.439 120.769 120.300 0.051 0.000 2.293 158 Y HA -0.137 4.419 4.550 0.010 0.000 0.291 158 Y C 1.674 177.629 175.900 0.092 0.000 1.137 158 Y CA 1.926 60.068 58.100 0.069 0.000 1.202 158 Y CB -0.021 38.512 38.460 0.121 0.000 0.990 158 Y HN 0.728 nan 8.280 nan 0.000 0.537 159 N N -1.421 117.341 118.700 0.102 0.000 1.276 159 N HA -0.383 4.362 4.740 0.008 0.000 0.137 159 N C 0.465 176.009 175.510 0.057 0.000 0.642 159 N CA 2.216 55.313 53.050 0.078 0.000 0.986 159 N CB -1.688 36.920 38.487 0.203 0.000 1.277 159 N HN 0.506 nan 8.380 nan 0.000 0.495 160 W N 0.154 121.534 121.300 0.133 0.000 2.678 160 W HA 0.203 4.868 4.660 0.008 0.000 0.256 160 W C 2.440 178.901 176.519 -0.098 0.000 1.280 160 W CA 0.384 57.762 57.345 0.056 0.000 1.345 160 W CB -0.261 29.171 29.460 -0.045 0.000 1.118 160 W HN 0.370 nan 8.180 nan 0.000 0.629 161 M N 0.479 120.004 119.600 -0.126 0.000 2.149 161 M HA -0.173 4.312 4.480 0.008 0.000 0.261 161 M C 1.924 177.989 176.300 -0.392 0.000 1.064 161 M CA 2.007 57.054 55.300 -0.422 0.000 1.102 161 M CB -0.983 31.081 32.600 -0.893 0.000 1.369 161 M HN -0.153 nan 8.290 nan 0.000 0.408 162 T N -0.731 113.638 114.554 -0.309 0.000 2.684 162 T HA -0.136 4.219 4.350 0.008 0.000 0.267 162 T C 1.860 176.637 174.700 0.127 0.000 1.036 162 T CA 1.817 63.998 62.100 0.134 0.000 1.148 162 T CB -0.835 68.162 68.868 0.216 0.000 0.863 162 T HN 0.257 nan 8.240 nan 0.000 0.436 163 V N 1.947 121.930 119.914 0.116 0.000 2.343 163 V HA -0.172 3.953 4.120 0.008 0.000 0.247 163 V C 2.989 179.195 176.094 0.186 0.000 1.051 163 V CA 1.618 64.024 62.300 0.176 0.000 1.036 163 V CB -1.358 30.645 31.823 0.299 0.000 0.654 163 V HN 0.572 nan 8.190 nan 0.000 0.451 164 A N -0.434 122.489 122.820 0.173 0.000 1.940 164 A HA -0.201 4.124 4.320 0.008 0.000 0.219 164 A C 2.289 179.949 177.584 0.128 0.000 1.176 164 A CA 1.657 53.780 52.037 0.143 0.000 0.631 164 A CB -0.375 18.690 19.000 0.108 0.000 0.814 164 A HN 0.403 nan 8.150 nan 0.000 0.446 165 K N 0.152 120.635 120.400 0.138 0.000 2.103 165 K HA 0.010 4.335 4.320 0.008 0.000 0.204 165 K C 2.294 178.960 176.600 0.110 0.000 1.052 165 K CA 1.276 57.652 56.287 0.149 0.000 0.945 165 K CB -0.712 31.941 32.500 0.255 0.000 0.722 165 K HN 0.445 nan 8.250 nan 0.000 0.443 166 S N 1.338 117.110 115.700 0.120 0.000 2.365 166 S HA -0.186 4.289 4.470 0.008 0.000 0.225 166 S C 2.097 176.754 174.600 0.094 0.000 1.039 166 S CA 1.497 59.756 58.200 0.098 0.000 1.033 166 S CB -0.262 62.999 63.200 0.101 0.000 0.887 166 S HN 0.460 nan 8.310 nan 0.000 0.447 167 A N 1.395 124.281 122.820 0.110 0.000 1.902 167 A HA 0.001 4.326 4.320 0.008 0.000 0.217 167 A C 2.089 179.724 177.584 0.085 0.000 1.181 167 A CA 1.050 53.153 52.037 0.111 0.000 0.623 167 A CB -0.748 18.332 19.000 0.132 0.000 0.818 167 A HN 0.451 nan 8.150 nan 0.000 0.443 168 L N -0.261 120.996 121.223 0.056 0.000 1.990 168 L HA -0.260 4.085 4.340 0.008 0.000 0.213 168 L C 2.578 179.405 176.870 -0.071 0.000 1.072 168 L CA 2.429 57.253 54.840 -0.026 0.000 0.755 168 L CB -0.649 41.380 42.059 -0.050 0.000 0.889 168 L HN 0.549 nan 8.230 nan 0.000 0.432 169 E N -0.972 119.208 120.200 -0.035 0.000 2.097 169 E HA -0.255 4.100 4.350 0.008 0.000 0.196 169 E C 2.234 178.842 176.600 0.013 0.000 1.000 169 E CA 1.608 57.985 56.400 -0.038 0.000 0.804 169 E CB -0.089 29.608 29.700 -0.004 0.000 0.740 169 E HN 0.385 nan 8.360 nan 0.000 0.454 170 S N -0.076 115.668 115.700 0.074 0.000 2.371 170 S HA -0.102 4.373 4.470 0.008 0.000 0.224 170 S C 2.123 176.874 174.600 0.252 0.000 1.029 170 S CA 0.632 58.927 58.200 0.159 0.000 0.978 170 S CB -0.015 63.291 63.200 0.176 0.000 0.833 170 S HN 0.054 nan 8.310 nan 0.000 0.466 171 V N 2.776 122.798 119.914 0.179 0.000 2.332 171 V HA -0.202 3.923 4.120 0.008 0.000 0.248 171 V C 2.384 178.612 176.094 0.223 0.000 1.055 171 V CA 2.168 64.591 62.300 0.205 0.000 1.038 171 V CB -1.090 30.812 31.823 0.131 0.000 0.651 171 V HN 0.580 nan 8.190 nan 0.000 0.450 172 N N 0.488 119.234 118.700 0.077 0.000 2.094 172 N HA -0.228 4.517 4.740 0.008 0.000 0.191 172 N C 1.933 177.500 175.510 0.096 0.000 1.023 172 N CA 1.839 54.921 53.050 0.053 0.000 0.857 172 N CB -0.257 38.129 38.487 -0.168 0.000 1.013 172 N HN 0.408 nan 8.380 nan 0.000 0.426 173 R N -1.428 119.096 120.500 0.040 0.000 2.096 173 R HA -0.058 4.287 4.340 0.008 0.000 0.235 173 R C 1.877 178.080 176.300 -0.161 0.000 1.127 173 R CA 1.512 57.563 56.100 -0.082 0.000 0.968 173 R CB -0.348 29.845 30.300 -0.178 0.000 0.861 173 R HN 0.291 nan 8.270 nan 0.000 0.440 174 F N -0.470 119.510 119.950 0.049 0.000 2.206 174 F HA -0.131 4.401 4.527 0.009 0.000 0.298 174 F C 2.302 178.133 175.800 0.052 0.000 1.090 174 F CA 0.787 58.816 58.000 0.047 0.000 1.323 174 F CB -0.453 38.572 39.000 0.043 0.000 1.028 174 F HN -0.224 nan 8.300 nan 0.000 0.492 175 V N 0.099 120.155 119.914 0.237 0.000 2.332 175 V HA -0.336 3.789 4.120 0.008 0.000 0.248 175 V C 2.599 178.757 176.094 0.107 0.000 1.055 175 V CA 1.784 64.173 62.300 0.149 0.000 1.038 175 V CB -1.346 30.580 31.823 0.171 0.000 0.651 175 V HN 0.364 nan 8.190 nan 0.000 0.450 176 A N 0.142 123.021 122.820 0.098 0.000 1.908 176 A HA -0.271 4.054 4.320 0.008 0.000 0.218 176 A C 2.350 179.960 177.584 0.044 0.000 1.181 176 A CA 2.072 54.143 52.037 0.058 0.000 0.627 176 A CB -0.525 18.492 19.000 0.028 0.000 0.818 176 A HN 0.551 nan 8.150 nan 0.000 0.445 177 R N -0.494 120.024 120.500 0.029 0.000 2.091 177 R HA -0.137 4.208 4.340 0.008 0.000 0.238 177 R C 2.032 178.379 176.300 0.078 0.000 1.136 177 R CA 1.476 57.597 56.100 0.035 0.000 0.959 177 R CB -0.330 29.986 30.300 0.027 0.000 0.856 177 R HN 0.520 nan 8.270 nan 0.000 0.437 178 E N 0.621 120.886 120.200 0.108 0.000 2.072 178 E HA -0.079 4.276 4.350 0.008 0.000 0.190 178 E C 2.039 178.763 176.600 0.206 0.000 0.982 178 E CA 1.232 57.717 56.400 0.143 0.000 0.803 178 E CB -0.265 29.512 29.700 0.128 0.000 0.755 178 E HN 0.342 nan 8.360 nan 0.000 0.453 179 A N 1.302 124.206 122.820 0.141 0.000 2.015 179 A HA -0.040 4.285 4.320 0.008 0.000 0.219 179 A C 2.448 180.140 177.584 0.181 0.000 1.163 179 A CA 1.647 53.770 52.037 0.145 0.000 0.646 179 A CB -1.009 18.017 19.000 0.043 0.000 0.806 179 A HN 0.319 nan 8.150 nan 0.000 0.448 180 G N 0.205 109.075 108.800 0.116 0.000 2.450 180 G HA2 -0.258 3.708 3.960 0.008 0.000 0.220 180 G HA3 -0.258 3.708 3.960 0.008 0.000 0.220 180 G C 1.558 176.497 174.900 0.066 0.000 1.130 180 G CA 1.104 46.250 45.100 0.075 0.000 0.760 180 G HN 0.630 nan 8.290 nan 0.000 0.557 181 K N -0.715 119.722 120.400 0.063 0.000 2.280 181 K HA -0.057 4.268 4.320 0.008 0.000 0.202 181 K C 1.327 177.826 176.600 -0.168 0.000 1.047 181 K CA 0.869 57.112 56.287 -0.072 0.000 0.942 181 K CB -0.146 32.258 32.500 -0.160 0.000 0.739 181 K HN 0.510 nan 8.250 nan 0.000 0.457 182 Y N -0.342 119.955 120.300 -0.005 0.000 2.485 182 Y HA 0.219 4.774 4.550 0.008 0.000 0.260 182 Y C 1.274 177.168 175.900 -0.009 0.000 1.173 182 Y CA -0.040 58.056 58.100 -0.008 0.000 1.252 182 Y CB 0.823 39.277 38.460 -0.010 0.000 1.123 182 Y HN 0.162 nan 8.280 nan 0.000 0.524 183 G N 0.649 109.517 108.800 0.114 0.000 2.179 183 G HA2 -0.262 3.703 3.960 0.008 0.000 0.257 183 G HA3 -0.262 3.703 3.960 0.008 0.000 0.257 183 G C -0.263 174.676 174.900 0.066 0.000 1.010 183 G CA 0.356 45.495 45.100 0.065 0.000 0.736 183 G HN 0.155 nan 8.290 nan 0.000 0.513 184 V N 0.094 120.064 119.914 0.092 0.000 2.483 184 V HA 0.614 4.739 4.120 0.008 0.000 0.295 184 V C 0.883 177.003 176.094 0.043 0.000 1.035 184 V CA -0.864 61.467 62.300 0.052 0.000 0.896 184 V CB 1.630 33.467 31.823 0.024 0.000 0.986 184 V HN 0.415 nan 8.190 nan 0.000 0.447 185 R N 1.857 122.375 120.500 0.030 0.000 2.528 185 R HA 0.666 5.011 4.340 0.008 0.000 0.271 185 R C -0.258 176.071 176.300 0.048 0.000 1.056 185 R CA -0.125 55.997 56.100 0.036 0.000 1.117 185 R CB 1.383 31.702 30.300 0.032 0.000 1.085 185 R HN 0.714 nan 8.270 nan 0.000 0.530 186 S N 0.984 116.725 115.700 0.069 0.000 2.677 186 S HA 0.524 4.999 4.470 0.008 0.000 0.283 186 S C -1.523 173.144 174.600 0.113 0.000 1.159 186 S CA -0.782 57.494 58.200 0.127 0.000 1.001 186 S CB 0.572 63.868 63.200 0.161 0.000 1.032 186 S HN 0.696 nan 8.310 nan 0.000 0.487 187 N N 2.037 120.807 118.700 0.117 0.000 2.610 187 N HA 0.641 5.386 4.740 0.008 0.000 0.264 187 N C -2.082 173.416 175.510 -0.021 0.000 1.348 187 N CA -0.757 52.309 53.050 0.027 0.000 0.819 187 N CB 0.975 39.473 38.487 0.018 0.000 1.521 187 N HN 0.355 nan 8.380 nan 0.000 0.497 188 L N 1.005 122.165 121.223 -0.105 0.000 2.334 188 L HA 0.584 4.929 4.340 0.008 0.000 0.273 188 L C -0.810 175.977 176.870 -0.139 0.000 1.013 188 L CA -0.910 53.840 54.840 -0.149 0.000 0.816 188 L CB 1.829 43.757 42.059 -0.218 0.000 1.278 188 L HN 0.346 nan 8.230 nan 0.000 0.431 189 V N 2.637 122.495 119.914 -0.092 0.000 2.350 189 V HA 0.574 4.699 4.120 0.008 0.000 0.276 189 V C 0.324 176.348 176.094 -0.118 0.000 1.028 189 V CA -0.860 61.383 62.300 -0.095 0.000 0.860 189 V CB 1.275 33.097 31.823 -0.003 0.000 0.990 189 V HN 0.855 nan 8.190 nan 0.000 0.453 190 A N 5.023 127.685 122.820 -0.263 0.000 2.527 190 A HA 0.734 5.059 4.320 0.008 0.000 0.313 190 A C 0.674 178.234 177.584 -0.040 0.000 1.410 190 A CA -0.041 51.867 52.037 -0.215 0.000 1.060 190 A CB -0.062 18.627 19.000 -0.518 0.000 1.137 190 A HN 1.129 nan 8.150 nan 0.000 0.542 191 A N 2.529 125.385 122.820 0.061 0.000 2.371 191 A HA 0.641 4.966 4.320 0.008 0.000 0.257 191 A C 0.961 178.554 177.584 0.016 0.000 1.089 191 A CA 0.221 52.322 52.037 0.106 0.000 0.794 191 A CB 0.186 19.282 19.000 0.161 0.000 1.029 191 A HN 1.339 nan 8.150 nan 0.000 0.488 192 G N 0.633 109.259 108.800 -0.290 0.000 2.616 192 G HA2 0.505 4.470 3.960 0.008 0.000 0.268 192 G HA3 0.505 4.470 3.960 0.008 0.000 0.268 192 G C -2.527 172.175 174.900 -0.330 0.000 1.213 192 G CA -1.204 43.281 45.100 -1.025 0.000 0.926 192 G HN 0.597 nan 8.290 nan 0.000 0.523 193 P HA 0.215 nan 4.420 nan 0.000 0.268 193 P C -0.686 176.708 177.300 0.158 0.000 1.204 193 P CA 0.126 63.098 63.100 -0.214 0.000 0.768 193 P CB 1.094 32.595 31.700 -0.332 0.000 0.842 194 I N 3.335 123.916 120.570 0.019 0.000 2.533 194 I HA 0.243 4.418 4.170 0.008 0.000 0.290 194 I C 0.707 176.798 176.117 -0.044 0.000 1.056 194 I CA -1.127 60.171 61.300 -0.003 0.000 1.057 194 I CB 1.828 39.831 38.000 0.004 0.000 1.240 194 I HN 0.182 nan 8.210 nan 0.000 0.423 195 R N 3.243 123.708 120.500 -0.059 0.000 2.586 195 R HA 0.154 4.499 4.340 0.008 0.000 0.346 195 R C 0.123 176.404 176.300 -0.033 0.000 1.044 195 R CA 0.216 56.288 56.100 -0.047 0.000 1.004 195 R CB -0.485 29.783 30.300 -0.053 0.000 0.968 195 R HN 0.662 nan 8.270 nan 0.000 0.438 196 T N 0.850 115.393 114.554 -0.018 0.000 2.773 196 T HA 0.328 4.683 4.350 0.008 0.000 0.278 196 T C 0.706 175.409 174.700 0.005 0.000 1.011 196 T CA -0.692 61.412 62.100 0.006 0.000 1.014 196 T CB 0.905 69.785 68.868 0.021 0.000 1.293 196 T HN 0.208 nan 8.240 nan 0.000 0.554 197 L N 1.624 122.857 121.223 0.018 0.000 2.592 197 L HA 0.390 4.735 4.340 0.008 0.000 0.227 197 L C 2.449 179.337 176.870 0.030 0.000 1.127 197 L CA 0.795 55.646 54.840 0.019 0.000 0.884 197 L CB -1.482 40.589 42.059 0.020 0.000 1.065 197 L HN 0.815 nan 8.230 nan 0.000 0.457 198 A N -0.328 122.512 122.820 0.033 0.000 1.940 198 A HA -0.186 4.139 4.320 0.008 0.000 0.219 198 A C 2.018 179.619 177.584 0.028 0.000 1.176 198 A CA 1.438 53.501 52.037 0.044 0.000 0.631 198 A CB -0.225 18.802 19.000 0.046 0.000 0.814 198 A HN 0.297 nan 8.150 nan 0.000 0.446 199 M N -0.282 119.323 119.600 0.008 0.000 2.561 199 M HA 0.059 4.544 4.480 0.008 0.000 0.238 199 M C 2.015 178.321 176.300 0.009 0.000 1.131 199 M CA 0.832 56.135 55.300 0.004 0.000 1.046 199 M CB -0.799 31.792 32.600 -0.016 0.000 1.532 199 M HN 0.565 nan 8.290 nan 0.000 0.497 200 S N 1.637 117.345 115.700 0.014 0.000 2.359 200 S HA -0.168 4.307 4.470 0.008 0.000 0.222 200 S C 1.994 176.603 174.600 0.016 0.000 1.038 200 S CA 1.984 60.192 58.200 0.014 0.000 1.051 200 S CB 0.043 63.252 63.200 0.016 0.000 0.944 200 S HN 0.544 nan 8.310 nan 0.000 0.433 201 A N 1.190 124.023 122.820 0.021 0.000 1.969 201 A HA 0.059 4.384 4.320 0.008 0.000 0.218 201 A C 2.148 179.742 177.584 0.017 0.000 1.169 201 A CA 1.243 53.293 52.037 0.021 0.000 0.635 201 A CB -0.595 18.422 19.000 0.028 0.000 0.810 201 A HN 0.566 nan 8.150 nan 0.000 0.445 202 I N -0.721 119.858 120.570 0.015 0.000 2.202 202 I HA -0.142 4.033 4.170 0.008 0.000 0.242 202 I C 2.539 178.668 176.117 0.020 0.000 1.091 202 I CA 1.129 62.439 61.300 0.017 0.000 1.368 202 I CB -1.026 36.984 38.000 0.017 0.000 1.058 202 I HN 0.212 nan 8.210 nan 0.000 0.410 203 V N 0.949 120.874 119.914 0.017 0.000 2.453 203 V HA -0.124 4.001 4.120 0.008 0.000 0.247 203 V C 2.449 178.552 176.094 0.016 0.000 1.048 203 V CA 1.945 64.256 62.300 0.017 0.000 1.049 203 V CB -0.623 31.206 31.823 0.012 0.000 0.672 203 V HN 0.471 nan 8.190 nan 0.000 0.457 204 G N -0.532 108.277 108.800 0.015 0.000 2.422 204 G HA2 -0.139 3.826 3.960 0.008 0.000 0.218 204 G HA3 -0.139 3.826 3.960 0.008 0.000 0.218 204 G C 1.485 176.394 174.900 0.016 0.000 1.146 204 G CA 0.758 45.866 45.100 0.014 0.000 0.769 204 G HN 0.650 nan 8.290 nan 0.000 0.547 205 G N 0.100 108.911 108.800 0.017 0.000 2.813 205 G HA2 0.292 4.257 3.960 0.008 0.000 0.209 205 G HA3 0.292 4.257 3.960 0.008 0.000 0.209 205 G C 1.301 176.213 174.900 0.020 0.000 1.150 205 G CA 0.964 46.075 45.100 0.019 0.000 0.785 205 G HN 0.626 nan 8.290 nan 0.000 0.535 206 A N 0.024 122.857 122.820 0.021 0.000 2.460 206 A HA 0.529 4.854 4.320 0.008 0.000 0.258 206 A C 1.857 179.453 177.584 0.021 0.000 1.300 206 A CA -0.368 51.683 52.037 0.023 0.000 0.913 206 A CB -0.097 18.919 19.000 0.027 0.000 1.031 206 A HN 0.289 nan 8.150 nan 0.000 0.512 207 L N -0.497 120.737 121.223 0.018 0.000 1.963 207 L HA -0.214 4.131 4.340 0.008 0.000 0.220 207 L C 2.454 179.334 176.870 0.016 0.000 1.076 207 L CA 1.928 56.778 54.840 0.016 0.000 0.772 207 L CB -0.334 41.734 42.059 0.014 0.000 0.892 207 L HN 0.525 nan 8.230 nan 0.000 0.435 208 G N -1.730 107.080 108.800 0.016 0.000 2.985 208 G HA2 0.003 3.968 3.960 0.008 0.000 0.209 208 G HA3 0.003 3.968 3.960 0.008 0.000 0.209 208 G C 0.261 175.171 174.900 0.016 0.000 1.165 208 G CA -0.161 44.947 45.100 0.015 0.000 0.776 208 G HN 0.245 nan 8.290 nan 0.000 0.541 209 E N 0.004 120.215 120.200 0.018 0.000 2.250 209 E HA 0.455 4.810 4.350 0.008 0.000 0.269 209 E C -0.254 176.358 176.600 0.020 0.000 1.018 209 E CA -0.638 55.773 56.400 0.019 0.000 0.873 209 E CB 1.220 30.933 29.700 0.022 0.000 1.134 209 E HN 0.091 nan 8.360 nan 0.000 0.403 210 E N 1.069 121.280 120.200 0.019 0.000 2.392 210 E HA 0.311 4.666 4.350 0.008 0.000 0.264 210 E C -0.053 176.560 176.600 0.022 0.000 1.024 210 E CA 1.134 57.545 56.400 0.018 0.000 0.903 210 E CB 0.582 30.291 29.700 0.015 0.000 0.963 210 E HN 0.582 nan 8.360 nan 0.000 0.432 211 A N 2.310 125.145 122.820 0.024 0.000 3.682 211 A HA -0.178 4.147 4.320 0.008 0.000 0.230 211 A C 1.738 179.343 177.584 0.034 0.000 0.840 211 A CA 1.453 53.508 52.037 0.031 0.000 1.755 211 A CB -2.387 16.632 19.000 0.033 0.000 0.877 211 A HN 0.831 nan 8.150 nan 0.000 0.708 212 G N -0.706 108.112 108.800 0.029 0.000 2.414 212 G HA2 0.215 4.180 3.960 0.008 0.000 0.215 212 G HA3 0.215 4.180 3.960 0.008 0.000 0.215 212 G C 1.860 176.778 174.900 0.029 0.000 1.188 212 G CA 2.652 47.768 45.100 0.028 0.000 0.783 212 G HN 1.826 nan 8.290 nan 0.000 0.537 213 A N 0.525 123.361 122.820 0.026 0.000 1.883 213 A HA -0.161 4.164 4.320 0.008 0.000 0.217 213 A C 2.341 179.945 177.584 0.033 0.000 1.186 213 A CA 2.153 54.206 52.037 0.027 0.000 0.624 213 A CB -0.638 18.375 19.000 0.022 0.000 0.822 213 A HN 0.465 nan 8.150 nan 0.000 0.444 214 Q N -0.683 119.137 119.800 0.032 0.000 2.077 214 Q HA -0.185 4.160 4.340 0.008 0.000 0.206 214 Q C 2.084 178.115 176.000 0.053 0.000 0.989 214 Q CA 1.779 57.605 55.803 0.038 0.000 0.853 214 Q CB -0.395 28.363 28.738 0.033 0.000 0.907 214 Q HN 0.765 nan 8.270 nan 0.000 0.418 215 I N 0.349 120.950 120.570 0.052 0.000 2.226 215 I HA -0.324 3.851 4.170 0.008 0.000 0.245 215 I C 2.671 178.823 176.117 0.059 0.000 1.100 215 I CA 1.307 62.640 61.300 0.056 0.000 1.374 215 I CB -0.251 37.774 38.000 0.042 0.000 1.057 215 I HN 0.294 nan 8.210 nan 0.000 0.413 216 Q N 1.012 120.842 119.800 0.050 0.000 2.050 216 Q HA -0.225 4.120 4.340 0.008 0.000 0.202 216 Q C 2.418 178.460 176.000 0.070 0.000 0.980 216 Q CA 1.592 57.427 55.803 0.054 0.000 0.840 216 Q CB -0.079 28.684 28.738 0.041 0.000 0.898 216 Q HN 0.505 nan 8.270 nan 0.000 0.424 217 L N 0.388 121.649 121.223 0.064 0.000 2.012 217 L HA -0.229 4.116 4.340 0.008 0.000 0.210 217 L C 2.434 179.364 176.870 0.100 0.000 1.073 217 L CA 1.196 56.077 54.840 0.068 0.000 0.748 217 L CB -0.339 41.750 42.059 0.049 0.000 0.891 217 L HN 0.456 nan 8.230 nan 0.000 0.431 218 L N -0.316 120.977 121.223 0.117 0.000 2.012 218 L HA -0.295 4.050 4.340 0.008 0.000 0.210 218 L C 2.502 179.538 176.870 0.277 0.000 1.073 218 L CA 1.679 56.631 54.840 0.186 0.000 0.748 218 L CB -0.165 42.003 42.059 0.183 0.000 0.891 218 L HN 0.339 nan 8.230 nan 0.000 0.431 219 E N -0.723 119.597 120.200 0.200 0.000 2.072 219 E HA -0.221 4.134 4.350 0.008 0.000 0.191 219 E C 2.056 178.806 176.600 0.250 0.000 0.985 219 E CA 1.046 57.570 56.400 0.208 0.000 0.801 219 E CB 0.013 29.779 29.700 0.111 0.000 0.750 219 E HN 0.418 nan 8.360 nan 0.000 0.452 220 E N 0.052 120.358 120.200 0.177 0.000 2.150 220 E HA -0.090 4.265 4.350 0.008 0.000 0.193 220 E C 2.137 178.837 176.600 0.167 0.000 0.985 220 E CA 0.929 57.423 56.400 0.156 0.000 0.814 220 E CB -0.266 29.494 29.700 0.100 0.000 0.752 220 E HN 0.342 nan 8.360 nan 0.000 0.466 221 G N 0.118 109.013 108.800 0.158 0.000 2.484 221 G HA2 -0.197 3.768 3.960 0.008 0.000 0.218 221 G HA3 -0.197 3.768 3.960 0.008 0.000 0.218 221 G C 1.297 176.250 174.900 0.088 0.000 1.130 221 G CA -0.045 45.111 45.100 0.093 0.000 0.784 221 G HN 0.235 nan 8.290 nan 0.000 0.543 222 W N 1.485 122.803 121.300 0.029 0.000 2.333 222 W HA -0.137 4.527 4.660 0.008 0.000 0.316 222 W C 2.041 178.599 176.519 0.064 0.000 1.215 222 W CA 1.960 59.301 57.345 -0.006 0.000 1.278 222 W CB -0.338 29.101 29.460 -0.035 0.000 1.154 222 W HN 0.400 nan 8.180 nan 0.000 0.486 223 D N -0.439 120.214 120.400 0.421 0.000 2.219 223 D HA -0.203 4.442 4.640 0.008 0.000 0.205 223 D C 2.123 178.524 176.300 0.167 0.000 0.970 223 D CA 1.544 55.746 54.000 0.337 0.000 0.851 223 D CB -0.155 40.823 40.800 0.296 0.000 0.943 223 D HN 0.236 nan 8.370 nan 0.000 0.488 224 Q N -0.247 119.617 119.800 0.106 0.000 2.016 224 Q HA -0.101 4.244 4.340 0.008 0.000 0.200 224 Q C 2.444 178.436 176.000 -0.014 0.000 0.978 224 Q CA 0.986 56.811 55.803 0.038 0.000 0.833 224 Q CB -0.126 28.624 28.738 0.020 0.000 0.895 224 Q HN 0.257 nan 8.270 nan 0.000 0.427 225 R N 0.675 121.129 120.500 -0.077 0.000 2.092 225 R HA 0.018 4.363 4.340 0.008 0.000 0.231 225 R C 0.647 176.869 176.300 -0.129 0.000 1.119 225 R CA 0.658 56.661 56.100 -0.162 0.000 0.970 225 R CB -0.176 29.927 30.300 -0.328 0.000 0.864 225 R HN 0.094 nan 8.270 nan 0.000 0.440 226 A N 1.838 124.619 122.820 -0.065 0.000 2.473 226 A HA 0.159 4.484 4.320 0.008 0.000 0.282 226 A C -1.816 175.793 177.584 0.042 0.000 1.163 226 A CA -1.132 50.915 52.037 0.018 0.000 0.827 226 A CB 0.205 19.320 19.000 0.192 0.000 1.098 226 A HN 0.039 nan 8.150 nan 0.000 0.515 227 P HA -0.165 nan 4.420 nan 0.000 0.219 227 P C 0.972 178.298 177.300 0.043 0.000 1.146 227 P CA 1.264 64.372 63.100 0.012 0.000 0.808 227 P CB -0.011 31.684 31.700 -0.009 0.000 0.779 228 I N -6.512 114.105 120.570 0.078 0.000 4.018 228 I HA 0.490 4.665 4.170 0.008 0.000 0.337 228 I C 0.662 176.856 176.117 0.128 0.000 1.327 228 I CA -0.206 61.150 61.300 0.093 0.000 1.100 228 I CB -0.194 37.866 38.000 0.100 0.000 1.025 228 I HN -0.066 nan 8.210 nan 0.000 0.396 229 G N 1.147 110.044 108.800 0.161 0.000 2.746 229 G HA2 -0.234 3.731 3.960 0.008 0.000 0.685 229 G HA3 -0.234 3.731 3.960 0.008 0.000 0.685 229 G C -1.424 173.696 174.900 0.367 0.000 1.350 229 G CA -0.201 45.022 45.100 0.205 0.000 0.837 229 G HN 0.497 nan 8.290 nan 0.000 0.564 230 W N 1.791 123.161 121.300 0.117 0.000 3.211 230 W HA 0.556 5.220 4.660 0.008 0.000 0.335 230 W C -1.307 175.262 176.519 0.083 0.000 1.113 230 W CA -0.800 56.628 57.345 0.139 0.000 1.235 230 W CB 2.122 31.750 29.460 0.281 0.000 1.365 230 W HN 0.760 nan 8.180 nan 0.000 0.476 231 N N 5.314 123.627 118.700 -0.645 0.000 2.518 231 N HA 0.245 4.990 4.740 0.008 0.000 0.254 231 N C 0.554 175.612 175.510 -0.754 0.000 0.979 231 N CA -0.207 52.544 53.050 -0.498 0.000 0.930 231 N CB 1.196 39.493 38.487 -0.317 0.000 1.152 231 N HN 0.534 nan 8.380 nan 0.000 0.505 232 M N 1.960 121.293 119.600 -0.445 0.000 2.374 232 M HA -0.063 4.422 4.480 0.008 0.000 0.264 232 M C 1.039 177.201 176.300 -0.229 0.000 1.067 232 M CA 1.293 56.429 55.300 -0.275 0.000 1.103 232 M CB 0.117 32.683 32.600 -0.056 0.000 1.402 232 M HN 0.430 nan 8.290 nan 0.000 0.444 233 K N -0.446 119.823 120.400 -0.218 0.000 2.459 233 K HA -0.031 4.294 4.320 0.008 0.000 0.193 233 K C 0.019 176.493 176.600 -0.210 0.000 1.030 233 K CA 0.327 56.514 56.287 -0.168 0.000 1.026 233 K CB 0.111 32.540 32.500 -0.117 0.000 0.809 233 K HN 0.061 nan 8.250 nan 0.000 0.504 234 D N 0.149 120.374 120.400 -0.291 0.000 2.472 234 D HA 0.217 4.862 4.640 0.008 0.000 0.234 234 D C 0.088 176.190 176.300 -0.330 0.000 1.088 234 D CA -0.387 53.440 54.000 -0.287 0.000 0.882 234 D CB 1.305 41.947 40.800 -0.264 0.000 1.037 234 D HN 0.064 nan 8.370 nan 0.000 0.520 235 A N 2.666 125.275 122.820 -0.352 0.000 2.238 235 A HA -0.004 4.321 4.320 0.008 0.000 0.208 235 A C 1.934 179.419 177.584 -0.166 0.000 1.177 235 A CA 1.117 52.978 52.037 -0.293 0.000 0.804 235 A CB -0.497 18.241 19.000 -0.436 0.000 0.823 235 A HN 0.596 nan 8.150 nan 0.000 0.482 236 T N -1.951 112.515 114.554 -0.146 0.000 2.857 236 T HA -0.031 4.324 4.350 0.008 0.000 0.266 236 T C -0.316 174.382 174.700 -0.003 0.000 1.048 236 T CA 1.164 63.245 62.100 -0.033 0.000 1.139 236 T CB -1.397 67.471 68.868 0.000 0.000 0.874 236 T HN 0.311 nan 8.240 nan 0.000 0.455 237 P HA -0.023 nan 4.420 nan 0.000 0.219 237 P C 1.935 179.291 177.300 0.093 0.000 1.146 237 P CA 0.767 63.887 63.100 0.034 0.000 0.808 237 P CB -0.319 31.396 31.700 0.026 0.000 0.779 238 V N -1.114 118.860 119.914 0.100 0.000 2.535 238 V HA 0.004 4.129 4.120 0.008 0.000 0.246 238 V C 2.096 178.252 176.094 0.103 0.000 1.045 238 V CA 1.782 64.166 62.300 0.139 0.000 1.058 238 V CB -1.371 30.570 31.823 0.197 0.000 0.689 238 V HN 0.056 nan 8.190 nan 0.000 0.461 239 A N 0.420 123.293 122.820 0.088 0.000 1.940 239 A HA -0.201 4.124 4.320 0.008 0.000 0.219 239 A C 2.250 179.880 177.584 0.076 0.000 1.176 239 A CA 2.184 54.276 52.037 0.092 0.000 0.631 239 A CB -0.559 18.509 19.000 0.114 0.000 0.814 239 A HN 0.658 nan 8.150 nan 0.000 0.446 240 K N -0.969 119.472 120.400 0.068 0.000 2.025 240 K HA -0.076 4.249 4.320 0.008 0.000 0.207 240 K C 2.113 178.754 176.600 0.068 0.000 1.049 240 K CA 1.657 57.980 56.287 0.060 0.000 0.933 240 K CB -0.452 32.078 32.500 0.049 0.000 0.714 240 K HN 0.458 nan 8.250 nan 0.000 0.438 241 T N 1.334 115.935 114.554 0.080 0.000 2.665 241 T HA -0.144 4.211 4.350 0.008 0.000 0.268 241 T C 2.041 176.786 174.700 0.076 0.000 1.035 241 T CA 1.419 63.568 62.100 0.083 0.000 1.151 241 T CB -0.306 68.621 68.868 0.097 0.000 0.862 241 T HN -0.051 nan 8.240 nan 0.000 0.438 242 V N 0.845 120.805 119.914 0.077 0.000 2.343 242 V HA -0.215 3.910 4.120 0.008 0.000 0.247 242 V C 2.863 179.000 176.094 0.072 0.000 1.051 242 V CA 1.438 63.782 62.300 0.074 0.000 1.036 242 V CB -0.820 31.050 31.823 0.078 0.000 0.654 242 V HN 0.616 nan 8.190 nan 0.000 0.451 243 C N 0.136 119.478 119.300 0.070 0.000 2.425 243 C HA -0.106 4.359 4.460 0.008 0.000 0.277 243 C C 3.093 178.136 174.990 0.088 0.000 1.280 243 C CA 0.688 59.748 59.018 0.070 0.000 1.744 243 C CB -1.402 26.374 27.740 0.060 0.000 1.989 243 C HN 0.644 nan 8.230 nan 0.000 0.491 244 A N 0.412 123.287 122.820 0.091 0.000 1.892 244 A HA -0.182 4.143 4.320 0.008 0.000 0.218 244 A C 2.063 179.722 177.584 0.124 0.000 1.188 244 A CA 1.743 53.849 52.037 0.115 0.000 0.631 244 A CB -0.671 18.387 19.000 0.096 0.000 0.822 244 A HN 0.620 nan 8.150 nan 0.000 0.447 245 L N -0.818 120.462 121.223 0.094 0.000 2.291 245 L HA -0.061 4.284 4.340 0.008 0.000 0.214 245 L C 2.276 179.190 176.870 0.074 0.000 1.120 245 L CA 0.473 55.361 54.840 0.081 0.000 0.799 245 L CB -0.273 41.825 42.059 0.065 0.000 0.925 245 L HN 0.361 nan 8.230 nan 0.000 0.446 246 L N -0.962 120.306 121.223 0.075 0.000 2.313 246 L HA -0.031 4.314 4.340 0.008 0.000 0.214 246 L C 1.777 178.686 176.870 0.066 0.000 1.119 246 L CA 0.038 54.916 54.840 0.062 0.000 0.809 246 L CB -0.302 41.790 42.059 0.056 0.000 0.933 246 L HN 0.325 nan 8.230 nan 0.000 0.449 247 S N -1.158 114.603 115.700 0.102 0.000 2.641 247 S HA 0.016 4.491 4.470 0.008 0.000 0.261 247 S C 0.623 175.256 174.600 0.055 0.000 1.257 247 S CA -0.562 57.717 58.200 0.130 0.000 0.983 247 S CB 0.643 64.014 63.200 0.284 0.000 0.990 247 S HN 0.113 nan 8.310 nan 0.000 0.572 248 D N -0.454 119.912 120.400 -0.055 0.000 2.319 248 D HA 0.099 4.744 4.640 0.008 0.000 0.230 248 D C 0.074 176.100 176.300 -0.458 0.000 1.094 248 D CA 0.342 54.180 54.000 -0.269 0.000 0.856 248 D CB -0.253 40.315 40.800 -0.387 0.000 0.915 248 D HN 0.675 nan 8.370 nan 0.000 0.517 249 W N -0.114 121.198 121.300 0.019 0.000 3.278 249 W HA 0.163 4.828 4.660 0.008 0.000 0.308 249 W C 0.414 176.947 176.519 0.022 0.000 1.253 249 W CA -0.278 57.079 57.345 0.020 0.000 1.759 249 W CB 0.705 30.178 29.460 0.021 0.000 1.093 249 W HN -0.167 nan 8.180 nan 0.000 0.648 250 L N 2.264 123.576 121.223 0.149 0.000 2.839 250 L HA 0.277 4.622 4.340 0.008 0.000 0.259 250 L C -1.635 175.258 176.870 0.040 0.000 1.369 250 L CA -1.663 53.237 54.840 0.101 0.000 0.845 250 L CB -0.046 42.075 42.059 0.103 0.000 1.181 250 L HN -0.159 nan 8.230 nan 0.000 0.529 251 P HA 0.054 nan 4.420 nan 0.000 0.241 251 P C 0.868 178.163 177.300 -0.008 0.000 1.191 251 P CA 0.463 63.546 63.100 -0.028 0.000 0.771 251 P CB 0.740 32.394 31.700 -0.076 0.000 0.929 252 A N -0.650 122.175 122.820 0.009 0.000 2.503 252 A HA 0.276 4.601 4.320 0.008 0.000 0.263 252 A C 0.724 178.319 177.584 0.019 0.000 1.258 252 A CA 0.105 52.149 52.037 0.011 0.000 0.936 252 A CB -0.370 18.638 19.000 0.013 0.000 1.070 252 A HN 0.207 nan 8.150 nan 0.000 0.522 253 T N 0.684 115.252 114.554 0.024 0.000 2.786 253 T HA 0.615 4.970 4.350 0.008 0.000 0.283 253 T C -0.421 174.293 174.700 0.023 0.000 0.992 253 T CA 0.344 62.459 62.100 0.025 0.000 0.954 253 T CB 0.855 69.743 68.868 0.034 0.000 0.934 253 T HN 0.419 nan 8.240 nan 0.000 0.440 254 T N 0.647 115.211 114.554 0.017 0.000 2.853 254 T HA 0.655 5.010 4.350 0.008 0.000 0.311 254 T C 0.885 175.589 174.700 0.007 0.000 1.307 254 T CA -0.234 61.877 62.100 0.019 0.000 1.019 254 T CB 1.018 69.898 68.868 0.020 0.000 1.264 254 T HN 1.598 nan 8.240 nan 0.000 0.497 255 G N 0.649 109.455 108.800 0.010 0.000 2.168 255 G HA2 -0.178 3.787 3.960 0.008 0.000 0.257 255 G HA3 -0.178 3.787 3.960 0.008 0.000 0.257 255 G C -0.236 174.651 174.900 -0.022 0.000 0.997 255 G CA 0.565 45.660 45.100 -0.009 0.000 0.708 255 G HN 0.981 nan 8.290 nan 0.000 0.520 256 D N -0.808 119.580 120.400 -0.019 0.000 2.525 256 D HA 0.750 5.395 4.640 0.008 0.000 0.249 256 D C 0.099 176.355 176.300 -0.074 0.000 1.072 256 D CA -0.527 53.457 54.000 -0.027 0.000 1.067 256 D CB 1.517 42.316 40.800 -0.003 0.000 1.282 256 D HN 0.125 nan 8.370 nan 0.000 0.587 257 I N 1.704 122.212 120.570 -0.104 0.000 2.478 257 I HA 0.273 4.448 4.170 0.008 0.000 0.287 257 I C -0.779 175.153 176.117 -0.308 0.000 1.042 257 I CA -0.698 60.436 61.300 -0.276 0.000 1.067 257 I CB 1.913 39.664 38.000 -0.415 0.000 1.233 257 I HN 0.133 nan 8.210 nan 0.000 0.431 258 I N 6.664 127.056 120.570 -0.295 0.000 2.336 258 I HA 0.249 4.424 4.170 0.008 0.000 0.292 258 I C -0.661 175.284 176.117 -0.286 0.000 0.991 258 I CA -0.519 60.688 61.300 -0.155 0.000 1.227 258 I CB 0.593 38.577 38.000 -0.026 0.000 1.366 258 I HN 0.249 nan 8.210 nan 0.000 0.466 259 Y N 5.290 125.567 120.300 -0.039 0.000 2.452 259 Y HA 0.528 5.082 4.550 0.008 0.000 0.348 259 Y C 0.710 176.624 175.900 0.024 0.000 0.985 259 Y CA -0.757 57.297 58.100 -0.077 0.000 1.214 259 Y CB 0.779 39.085 38.460 -0.257 0.000 1.136 259 Y HN 0.625 nan 8.280 nan 0.000 0.523 260 A N 3.291 126.191 122.820 0.134 0.000 3.000 260 A HA 0.347 4.672 4.320 0.008 0.000 0.315 260 A C 0.056 177.744 177.584 0.173 0.000 1.434 260 A CA -0.414 51.738 52.037 0.193 0.000 1.108 260 A CB -0.557 18.557 19.000 0.189 0.000 1.171 260 A HN 0.774 nan 8.150 nan 0.000 0.524 261 D N -0.151 120.307 120.400 0.096 0.000 2.602 261 D HA 0.184 4.829 4.640 0.008 0.000 0.265 261 D C 0.828 177.108 176.300 -0.033 0.000 1.454 261 D CA 0.529 54.372 54.000 -0.262 0.000 0.795 261 D CB -0.574 40.279 40.800 0.087 0.000 1.140 261 D HN 1.046 nan 8.370 nan 0.000 0.486 262 G N 0.368 109.326 108.800 0.263 0.000 2.148 262 G HA2 -0.081 3.884 3.960 0.008 0.000 0.254 262 G HA3 -0.081 3.884 3.960 0.008 0.000 0.254 262 G C 1.291 176.284 174.900 0.154 0.000 0.981 262 G CA 0.693 45.989 45.100 0.326 0.000 0.670 262 G HN 1.437 nan 8.290 nan 0.000 0.528 263 G N -0.998 107.870 108.800 0.113 0.000 2.184 263 G HA2 0.056 4.021 3.960 0.008 0.000 0.264 263 G HA3 0.056 4.021 3.960 0.008 0.000 0.264 263 G C 1.835 176.670 174.900 -0.109 0.000 0.975 263 G CA 1.406 46.519 45.100 0.021 0.000 0.642 263 G HN 2.123 nan 8.290 nan 0.000 0.536 264 A N 0.739 123.460 122.820 -0.166 0.000 1.927 264 A HA -0.200 4.125 4.320 0.008 0.000 0.220 264 A C 2.006 179.312 177.584 -0.464 0.000 1.185 264 A CA 2.490 54.256 52.037 -0.452 0.000 0.639 264 A CB -0.812 17.559 19.000 -1.048 0.000 0.820 264 A HN 1.506 nan 8.150 nan 0.000 0.451 265 H N -0.194 118.599 119.070 -0.460 0.000 2.546 265 H HA -0.022 4.539 4.556 0.008 0.000 0.277 265 H C 1.471 176.582 175.328 -0.362 0.000 1.004 265 H CA 1.757 57.539 56.048 -0.444 0.000 1.231 265 H CB -0.884 28.605 29.762 -0.455 0.000 1.382 265 H HN 0.514 nan 8.280 nan 0.000 0.580 266 T N -1.814 112.249 114.554 -0.818 0.000 3.107 266 T HA 0.110 4.465 4.350 0.008 0.000 0.249 266 T C 0.445 174.923 174.700 -0.370 0.000 1.096 266 T CA -0.298 61.408 62.100 -0.657 0.000 1.012 266 T CB 0.253 68.811 68.868 -0.516 0.000 0.977 266 T HN 0.164 nan 8.240 nan 0.000 0.527 267 Q N 0.326 119.930 119.800 -0.327 0.000 2.356 267 Q HA 0.486 4.831 4.340 0.008 0.000 0.270 267 Q C 0.115 175.979 176.000 -0.227 0.000 1.058 267 Q CA -0.716 54.944 55.803 -0.237 0.000 0.802 267 Q CB 2.469 31.085 28.738 -0.203 0.000 1.303 267 Q HN 0.113 nan 8.270 nan 0.000 0.444 268 L N 2.324 123.443 121.223 -0.175 0.000 2.130 268 L HA 0.191 4.536 4.340 0.008 0.000 0.200 268 L C 0.341 177.128 176.870 -0.138 0.000 1.075 268 L CA 1.735 56.483 54.840 -0.153 0.000 0.768 268 L CB 0.175 42.162 42.059 -0.121 0.000 0.933 268 L HN 0.680 nan 8.230 nan 0.000 0.451 269 L N 0.000 121.154 121.223 -0.115 0.000 2.949 269 L HA 0.000 4.345 4.340 0.008 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 -0.076 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502