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 2vlf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYPAEPFRI KSVETVSMIP RDERLKKMQE AGYNTFLLNS KDIYIDLLTD DATA SEQUENCE SGTNAMSDKQ WAGMMMGDEA YAGSENFYHL ERTVQELFGF KHIVPTHQGR DATA SEQUENCE GAENLLSQLA IKPGQYVAGN MYFTTTRYHQ EKNGAVFVDI VRDEAHDAGL DATA SEQUENCE NIAFKGDIDL KKLQKLIDEK GAENIAYICL AVTVNLAGGQ PVSMANMRAV DATA SEQUENCE RELTEAHGIK VFYDATRCVE NAYFIKEQEQ GFENKSIAEI VHEMFSYADG DATA SEQUENCE CTMSGKKDCL VNIGGFLCMN DDEMFSSAKE LVVVYEGMPS YGGLAGRDME DATA SEQUENCE AMAIGLREAM QYEYIEHRVK QVRYLGDKLK AAGVPIVEPV GGHAVFLDAR DATA SEQUENCE RFCEHLTQDE FPAQSLAASI YVETGVRSME RGIISAGRNN VTGEHHRPKL DATA SEQUENCE ETVRLTIPRR VYTYAHMDVV ADGIIKLYQH KEDIRGLKFI YEPKQLRFFT DATA SEQUENCE ARFDYI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 N N -0.727 117.850 118.700 -0.204 0.000 2.039 2 N HA -0.014 4.726 4.740 -0.001 0.000 0.193 2 N C -0.547 174.604 175.510 -0.599 0.000 1.044 2 N CA 2.148 54.889 53.050 -0.515 0.000 0.847 2 N CB 0.089 38.130 38.487 -0.744 0.000 1.030 2 N HN 0.643 nan 8.380 nan 0.000 0.422 3 Y N 0.550 120.853 120.300 0.005 0.000 2.488 3 Y HA 0.404 4.953 4.550 -0.001 0.000 0.330 3 Y C -2.206 173.699 175.900 0.008 0.000 1.013 3 Y CA -2.380 55.712 58.100 -0.012 0.000 1.304 3 Y CB 0.969 39.299 38.460 -0.218 0.000 1.098 3 Y HN 0.062 nan 8.280 nan 0.000 0.498 4 P HA 0.372 nan 4.420 nan 0.000 0.274 4 P C -0.051 177.413 177.300 0.273 0.000 1.237 4 P CA -0.306 62.897 63.100 0.172 0.000 0.793 4 P CB 1.233 33.003 31.700 0.117 0.000 0.977 5 A N 1.710 124.596 122.820 0.110 0.000 2.327 5 A HA 0.187 4.507 4.320 -0.001 0.000 0.255 5 A C 0.045 177.473 177.584 -0.260 0.000 1.099 5 A CA -0.357 51.701 52.037 0.034 0.000 0.801 5 A CB -0.441 18.535 19.000 -0.040 0.000 1.062 5 A HN 0.552 nan 8.150 nan 0.000 0.496 6 E N 1.301 121.155 120.200 -0.577 0.000 2.417 6 E HA 0.199 4.549 4.350 -0.001 0.000 0.261 6 E C -1.998 174.003 176.600 -0.998 0.000 1.000 6 E CA -0.880 54.732 56.400 -1.312 0.000 0.919 6 E CB 0.204 29.039 29.700 -1.442 0.000 0.955 6 E HN 0.337 nan 8.360 nan 0.000 0.455 7 P HA 0.111 nan 4.420 nan 0.000 0.226 7 P C -1.241 175.963 177.300 -0.161 0.000 1.758 7 P CA -0.064 62.837 63.100 -0.331 0.000 0.896 7 P CB -0.579 31.067 31.700 -0.090 0.000 1.784 8 F N -2.556 117.360 119.950 -0.057 0.000 2.858 8 F HA 0.580 5.106 4.527 -0.000 0.000 0.319 8 F C -0.754 175.026 175.800 -0.033 0.000 1.166 8 F CA -1.602 56.382 58.000 -0.025 0.000 0.899 8 F CB 0.825 39.819 39.000 -0.010 0.000 1.332 8 F HN -0.337 nan 8.300 nan 0.000 0.461 9 R N 0.673 121.351 120.500 0.296 0.000 2.828 9 R HA 0.746 5.086 4.340 -0.001 0.000 0.264 9 R C -1.050 175.400 176.300 0.249 0.000 1.022 9 R CA -1.173 55.039 56.100 0.188 0.000 1.021 9 R CB 2.204 32.561 30.300 0.096 0.000 1.163 9 R HN 0.622 nan 8.270 nan 0.000 0.494 10 I N 2.115 122.782 120.570 0.161 0.000 2.416 10 I HA 0.002 4.172 4.170 -0.001 0.000 0.288 10 I C 1.197 177.345 176.117 0.053 0.000 1.051 10 I CA 0.116 61.481 61.300 0.108 0.000 1.375 10 I CB 1.023 39.074 38.000 0.084 0.000 1.407 10 I HN 0.553 nan 8.210 nan 0.000 0.516 11 K N 4.673 125.085 120.400 0.020 0.000 2.141 11 K HA 0.083 4.402 4.320 -0.001 0.000 0.202 11 K C 0.355 176.931 176.600 -0.039 0.000 1.045 11 K CA 0.736 57.018 56.287 -0.008 0.000 0.971 11 K CB 0.330 32.820 32.500 -0.017 0.000 0.795 11 K HN 0.744 nan 8.250 nan 0.000 0.459 12 S N -0.916 114.750 115.700 -0.056 0.000 2.607 12 S HA 0.661 5.131 4.470 -0.001 0.000 0.273 12 S C -0.707 173.860 174.600 -0.055 0.000 1.148 12 S CA -0.486 57.670 58.200 -0.073 0.000 0.833 12 S CB 1.513 64.630 63.200 -0.139 0.000 1.130 12 S HN 0.219 nan 8.310 nan 0.000 0.470 13 V N -1.715 118.171 119.914 -0.047 0.000 3.001 13 V HA 0.794 4.914 4.120 -0.001 0.000 0.314 13 V C -0.899 175.176 176.094 -0.032 0.000 1.099 13 V CA -0.782 61.502 62.300 -0.026 0.000 0.989 13 V CB 1.626 33.450 31.823 0.003 0.000 1.040 13 V HN 1.041 nan 8.190 nan 0.000 0.434 14 E N 0.695 120.882 120.200 -0.023 0.000 2.210 14 E HA 0.444 4.793 4.350 -0.001 0.000 0.266 14 E C -0.820 175.789 176.600 0.016 0.000 0.883 14 E CA -0.665 55.728 56.400 -0.011 0.000 0.761 14 E CB 2.175 31.862 29.700 -0.022 0.000 1.156 14 E HN 0.879 nan 8.360 nan 0.000 0.412 15 T N 1.515 116.087 114.554 0.030 0.000 2.926 15 T HA 0.256 4.606 4.350 -0.001 0.000 0.307 15 T C -0.346 174.404 174.700 0.083 0.000 1.059 15 T CA -0.463 61.671 62.100 0.057 0.000 1.122 15 T CB 0.386 69.283 68.868 0.048 0.000 0.972 15 T HN 0.295 nan 8.240 nan 0.000 0.545 16 V N 1.969 121.961 119.914 0.131 0.000 2.769 16 V HA 1.008 5.127 4.120 -0.001 0.000 0.312 16 V C -0.428 175.805 176.094 0.232 0.000 1.061 16 V CA -0.751 61.668 62.300 0.198 0.000 0.931 16 V CB 1.880 33.852 31.823 0.247 0.000 1.010 16 V HN 1.047 nan 8.190 nan 0.000 0.433 17 S N 3.531 119.381 115.700 0.249 0.000 2.588 17 S HA 0.754 5.224 4.470 -0.001 0.000 0.269 17 S C -0.999 173.633 174.600 0.052 0.000 1.157 17 S CA -0.806 57.452 58.200 0.097 0.000 0.824 17 S CB 1.973 65.204 63.200 0.052 0.000 1.126 17 S HN 1.303 nan 8.310 nan 0.000 0.464 18 M N 2.627 122.142 119.600 -0.140 0.000 2.253 18 M HA 0.541 5.020 4.480 -0.001 0.000 0.314 18 M C -0.906 175.349 176.300 -0.075 0.000 1.019 18 M CA -1.139 54.072 55.300 -0.149 0.000 0.932 18 M CB 1.232 33.575 32.600 -0.428 0.000 1.606 18 M HN 0.882 nan 8.290 nan 0.000 0.430 19 I N 2.874 123.435 120.570 -0.014 0.000 2.638 19 I HA 0.548 4.718 4.170 -0.001 0.000 0.286 19 I C -2.460 173.635 176.117 -0.038 0.000 1.088 19 I CA -1.834 59.462 61.300 -0.007 0.000 1.397 19 I CB 0.296 38.320 38.000 0.040 0.000 1.414 19 I HN 0.450 nan 8.210 nan 0.000 0.566 20 P HA 0.072 nan 4.420 nan 0.000 0.270 20 P C 0.298 177.574 177.300 -0.039 0.000 1.223 20 P CA -0.288 62.791 63.100 -0.035 0.000 0.785 20 P CB 0.507 32.197 31.700 -0.016 0.000 0.923 21 R N 1.471 121.945 120.500 -0.043 0.000 2.103 21 R HA -0.224 4.116 4.340 -0.001 0.000 0.242 21 R C 0.944 177.239 176.300 -0.008 0.000 1.142 21 R CA 2.371 58.446 56.100 -0.041 0.000 0.960 21 R CB -0.680 29.606 30.300 -0.024 0.000 0.858 21 R HN 0.480 nan 8.270 nan 0.000 0.439 22 D N 0.009 120.412 120.400 0.005 0.000 2.149 22 D HA -0.176 4.464 4.640 -0.001 0.000 0.198 22 D C 1.609 177.931 176.300 0.036 0.000 0.990 22 D CA 1.541 55.555 54.000 0.024 0.000 0.839 22 D CB -0.095 40.716 40.800 0.019 0.000 0.948 22 D HN 0.488 nan 8.370 nan 0.000 0.460 23 E N 0.271 120.489 120.200 0.029 0.000 2.076 23 E HA -0.011 4.338 4.350 -0.001 0.000 0.190 23 E C 2.183 178.833 176.600 0.082 0.000 0.979 23 E CA 0.262 56.691 56.400 0.049 0.000 0.807 23 E CB 0.036 29.761 29.700 0.041 0.000 0.761 23 E HN 0.230 nan 8.360 nan 0.000 0.454 24 R N 0.797 121.332 120.500 0.058 0.000 2.103 24 R HA -0.172 4.168 4.340 -0.001 0.000 0.242 24 R C 2.525 178.941 176.300 0.193 0.000 1.142 24 R CA 1.059 57.216 56.100 0.095 0.000 0.960 24 R CB -0.611 29.536 30.300 -0.255 0.000 0.858 24 R HN 0.194 nan 8.270 nan 0.000 0.439 25 L N 0.996 122.289 121.223 0.117 0.000 1.990 25 L HA -0.251 4.088 4.340 -0.001 0.000 0.213 25 L C 2.763 179.718 176.870 0.141 0.000 1.072 25 L CA 1.620 56.551 54.840 0.151 0.000 0.755 25 L CB -0.361 41.770 42.059 0.119 0.000 0.889 25 L HN 0.205 nan 8.230 nan 0.000 0.432 26 K N -0.316 120.146 120.400 0.104 0.000 2.032 26 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 26 K C 2.206 178.837 176.600 0.051 0.000 1.048 26 K CA 1.320 57.649 56.287 0.070 0.000 0.927 26 K CB 0.119 32.654 32.500 0.059 0.000 0.712 26 K HN 0.089 nan 8.250 nan 0.000 0.441 27 K N 0.292 120.749 120.400 0.094 0.000 2.097 27 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 27 K C 2.026 178.638 176.600 0.019 0.000 1.049 27 K CA 1.247 57.580 56.287 0.077 0.000 0.933 27 K CB -0.314 32.288 32.500 0.169 0.000 0.717 27 K HN 0.182 nan 8.250 nan 0.000 0.442 28 M N 1.533 121.191 119.600 0.096 0.000 2.117 28 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 28 M C 2.206 178.315 176.300 -0.319 0.000 1.065 28 M CA 1.581 56.885 55.300 0.007 0.000 1.114 28 M CB -0.261 32.485 32.600 0.243 0.000 1.361 28 M HN 0.157 nan 8.290 nan 0.000 0.408 29 Q N -0.316 119.291 119.800 -0.322 0.000 2.050 29 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 29 Q C 1.859 177.630 176.000 -0.381 0.000 0.980 29 Q CA 1.981 57.436 55.803 -0.581 0.000 0.840 29 Q CB -0.126 28.509 28.738 -0.170 0.000 0.898 29 Q HN 0.615 nan 8.270 nan 0.000 0.424 30 E N -0.415 119.677 120.200 -0.180 0.000 2.204 30 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 30 E C 1.314 177.847 176.600 -0.111 0.000 0.990 30 E CA 0.803 57.137 56.400 -0.109 0.000 0.821 30 E CB -0.007 29.662 29.700 -0.052 0.000 0.750 30 E HN 0.372 nan 8.360 nan 0.000 0.477 31 A N 0.386 123.125 122.820 -0.136 0.000 2.276 31 A HA 0.256 4.576 4.320 -0.001 0.000 0.212 31 A C 1.489 179.027 177.584 -0.076 0.000 1.230 31 A CA 0.571 52.555 52.037 -0.088 0.000 0.844 31 A CB -0.511 18.440 19.000 -0.081 0.000 0.860 31 A HN 0.275 nan 8.150 nan 0.000 0.486 32 G N -1.163 107.528 108.800 -0.183 0.000 2.341 32 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.292 32 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.292 32 G C 0.308 175.263 174.900 0.091 0.000 1.021 32 G CA 0.415 45.457 45.100 -0.096 0.000 0.905 32 G HN 1.067 nan 8.290 nan 0.000 0.508 33 Y N -3.225 117.126 120.300 0.084 0.000 4.324 33 Y HA -0.221 4.329 4.550 -0.001 0.000 0.224 33 Y C 1.046 177.027 175.900 0.136 0.000 1.113 33 Y CA 0.885 59.021 58.100 0.059 0.000 1.887 33 Y CB -1.958 36.454 38.460 -0.081 0.000 1.602 33 Y HN 0.627 nan 8.280 nan 0.000 0.654 34 N N 0.764 119.634 118.700 0.284 0.000 2.469 34 N HA 0.198 4.938 4.740 -0.001 0.000 0.253 34 N C 1.045 176.660 175.510 0.175 0.000 0.970 34 N CA 0.465 53.705 53.050 0.316 0.000 0.940 34 N CB 1.219 39.959 38.487 0.420 0.000 1.128 34 N HN 0.253 nan 8.380 nan 0.000 0.503 35 T N 1.026 115.634 114.554 0.091 0.000 2.822 35 T HA -0.144 4.206 4.350 -0.001 0.000 0.270 35 T C 1.652 176.327 174.700 -0.041 0.000 1.064 35 T CA 1.040 63.103 62.100 -0.062 0.000 1.131 35 T CB -0.557 68.222 68.868 -0.149 0.000 0.858 35 T HN 0.408 nan 8.240 nan 0.000 0.483 36 F N 1.289 121.278 119.950 0.065 0.000 2.250 36 F HA 0.172 4.699 4.527 -0.000 0.000 0.301 36 F C 2.033 177.861 175.800 0.047 0.000 1.077 36 F CA 0.812 58.868 58.000 0.093 0.000 1.348 36 F CB -0.357 38.747 39.000 0.173 0.000 1.040 36 F HN 0.158 nan 8.300 nan 0.000 0.509 37 L N -0.393 120.953 121.223 0.204 0.000 2.592 37 L HA 0.096 4.436 4.340 -0.001 0.000 0.227 37 L C 0.446 177.321 176.870 0.008 0.000 1.127 37 L CA -0.171 54.730 54.840 0.102 0.000 0.884 37 L CB -0.435 41.678 42.059 0.089 0.000 1.065 37 L HN -0.005 nan 8.230 nan 0.000 0.457 38 L N 0.347 121.535 121.223 -0.058 0.000 2.452 38 L HA 0.099 4.439 4.340 -0.001 0.000 0.267 38 L C 0.296 177.129 176.870 -0.062 0.000 1.188 38 L CA -0.208 54.554 54.840 -0.130 0.000 0.821 38 L CB 0.085 41.945 42.059 -0.333 0.000 1.102 38 L HN 0.130 nan 8.230 nan 0.000 0.470 39 N N 0.169 118.844 118.700 -0.042 0.000 2.524 39 N HA 0.051 4.791 4.740 -0.001 0.000 0.283 39 N C 0.777 176.293 175.510 0.011 0.000 1.142 39 N CA -0.132 52.917 53.050 -0.002 0.000 0.984 39 N CB 1.678 40.173 38.487 0.013 0.000 1.155 39 N HN 0.624 nan 8.380 nan 0.000 0.467 40 S N 1.978 117.694 115.700 0.026 0.000 2.370 40 S HA -0.200 4.270 4.470 -0.001 0.000 0.226 40 S C 1.603 176.239 174.600 0.061 0.000 1.033 40 S CA 1.595 59.820 58.200 0.042 0.000 1.011 40 S CB -0.069 63.157 63.200 0.043 0.000 0.852 40 S HN 0.709 nan 8.310 nan 0.000 0.457 41 K N 0.130 120.564 120.400 0.057 0.000 2.211 41 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 41 K C 0.773 177.429 176.600 0.092 0.000 1.047 41 K CA 1.782 58.109 56.287 0.067 0.000 0.935 41 K CB -0.345 32.187 32.500 0.052 0.000 0.728 41 K HN 0.251 nan 8.250 nan 0.000 0.452 42 D N 0.602 121.062 120.400 0.101 0.000 2.328 42 D HA 0.178 4.817 4.640 -0.001 0.000 0.226 42 D C 0.021 176.479 176.300 0.263 0.000 1.066 42 D CA 0.300 54.395 54.000 0.159 0.000 0.861 42 D CB 0.132 41.019 40.800 0.145 0.000 0.912 42 D HN 0.285 nan 8.370 nan 0.000 0.521 43 I N 0.661 121.359 120.570 0.213 0.000 2.404 43 I HA 0.082 4.252 4.170 -0.001 0.000 0.293 43 I C 0.718 176.985 176.117 0.250 0.000 0.992 43 I CA -0.938 60.522 61.300 0.266 0.000 1.149 43 I CB 1.923 40.014 38.000 0.152 0.000 1.315 43 I HN -0.201 nan 8.210 nan 0.000 0.446 44 Y N 7.756 128.124 120.300 0.113 0.000 2.177 44 Y HA 0.318 4.868 4.550 -0.001 0.000 0.291 44 Y C 0.496 176.424 175.900 0.047 0.000 1.117 44 Y CA 0.936 59.074 58.100 0.063 0.000 1.114 44 Y CB 0.339 38.820 38.460 0.034 0.000 1.017 44 Y HN 0.280 nan 8.280 nan 0.000 0.505 45 I N 1.850 122.214 120.570 -0.343 0.000 2.447 45 I HA 0.184 4.353 4.170 -0.001 0.000 0.287 45 I C -1.257 174.722 176.117 -0.231 0.000 1.023 45 I CA -0.765 60.259 61.300 -0.460 0.000 1.083 45 I CB 1.527 39.069 38.000 -0.763 0.000 1.245 45 I HN -0.002 nan 8.210 nan 0.000 0.434 46 D N 7.739 128.085 120.400 -0.090 0.000 2.485 46 D HA 0.301 4.941 4.640 -0.001 0.000 0.221 46 D C 0.157 176.426 176.300 -0.053 0.000 1.112 46 D CA -0.140 53.845 54.000 -0.025 0.000 0.911 46 D CB 0.877 41.706 40.800 0.048 0.000 1.019 46 D HN 0.434 nan 8.370 nan 0.000 0.516 47 L N 4.049 125.195 121.223 -0.127 0.000 2.848 47 L HA 0.111 4.450 4.340 -0.001 0.000 0.240 47 L C 1.767 178.561 176.870 -0.127 0.000 1.232 47 L CA -0.311 54.447 54.840 -0.136 0.000 1.031 47 L CB 0.183 42.123 42.059 -0.199 0.000 1.338 47 L HN 0.306 nan 8.230 nan 0.000 0.509 48 L N -0.224 120.932 121.223 -0.111 0.000 2.012 48 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 48 L C 0.968 177.776 176.870 -0.103 0.000 1.073 48 L CA 1.944 56.686 54.840 -0.164 0.000 0.748 48 L CB -0.004 41.950 42.059 -0.175 0.000 0.891 48 L HN 0.347 nan 8.230 nan 0.000 0.431 49 T N -2.258 112.285 114.554 -0.018 0.000 2.885 49 T HA 0.220 4.569 4.350 -0.001 0.000 0.322 49 T C -0.427 174.323 174.700 0.083 0.000 1.387 49 T CA -0.135 61.998 62.100 0.055 0.000 1.041 49 T CB 0.928 69.872 68.868 0.127 0.000 1.287 49 T HN 0.389 nan 8.240 nan 0.000 0.491 50 D N 1.388 121.861 120.400 0.121 0.000 2.328 50 D HA 0.099 4.738 4.640 -0.001 0.000 0.226 50 D C 0.574 176.941 176.300 0.112 0.000 1.066 50 D CA -0.113 53.963 54.000 0.128 0.000 0.861 50 D CB 0.141 41.044 40.800 0.171 0.000 0.912 50 D HN 0.245 nan 8.370 nan 0.000 0.521 51 S N -0.181 115.589 115.700 0.116 0.000 2.400 51 S HA 0.449 4.919 4.470 -0.001 0.000 0.295 51 S C 1.278 175.931 174.600 0.088 0.000 1.113 51 S CA 0.274 58.535 58.200 0.103 0.000 1.064 51 S CB -0.255 63.027 63.200 0.136 0.000 0.990 51 S HN 0.527 nan 8.310 nan 0.000 0.502 52 G N 3.646 112.485 108.800 0.064 0.000 2.162 52 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.260 52 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.260 52 G C 0.589 175.518 174.900 0.049 0.000 0.976 52 G CA 0.712 45.843 45.100 0.051 0.000 0.655 52 G HN 1.178 nan 8.290 nan 0.000 0.533 53 T N -1.775 112.812 114.554 0.055 0.000 3.092 53 T HA 0.305 4.655 4.350 -0.001 0.000 0.258 53 T C 0.633 175.349 174.700 0.027 0.000 1.031 53 T CA 0.045 62.175 62.100 0.049 0.000 0.925 53 T CB 0.330 69.239 68.868 0.069 0.000 1.036 53 T HN 0.343 nan 8.240 nan 0.000 0.544 54 N N 2.390 121.104 118.700 0.025 0.000 2.508 54 N HA 0.431 5.171 4.740 -0.001 0.000 0.264 54 N C -0.186 175.314 175.510 -0.017 0.000 1.216 54 N CA -0.082 52.972 53.050 0.006 0.000 0.943 54 N CB 0.903 39.396 38.487 0.010 0.000 1.113 54 N HN 0.465 nan 8.380 nan 0.000 0.447 55 A N 2.409 125.199 122.820 -0.051 0.000 2.362 55 A HA 0.337 4.657 4.320 -0.001 0.000 0.276 55 A C 0.646 178.194 177.584 -0.060 0.000 1.153 55 A CA -0.394 51.614 52.037 -0.049 0.000 0.813 55 A CB 0.181 19.111 19.000 -0.118 0.000 1.081 55 A HN 0.638 nan 8.150 nan 0.000 0.507 56 M N 1.932 121.546 119.600 0.025 0.000 2.197 56 M HA 0.262 4.742 4.480 -0.001 0.000 0.305 56 M C 1.066 177.394 176.300 0.047 0.000 1.162 56 M CA -0.105 55.187 55.300 -0.013 0.000 1.099 56 M CB 1.193 33.725 32.600 -0.112 0.000 1.430 56 M HN 0.905 nan 8.290 nan 0.000 0.481 57 S N -0.454 115.247 115.700 0.003 0.000 2.693 57 S HA 0.179 4.648 4.470 -0.001 0.000 0.276 57 S C 0.572 175.264 174.600 0.155 0.000 1.192 57 S CA -0.500 57.715 58.200 0.026 0.000 0.994 57 S CB 0.882 64.060 63.200 -0.037 0.000 1.012 57 S HN 0.747 nan 8.310 nan 0.000 0.550 58 D N 1.077 121.546 120.400 0.115 0.000 2.149 58 D HA -0.185 4.454 4.640 -0.001 0.000 0.198 58 D C 1.386 177.766 176.300 0.134 0.000 0.990 58 D CA 1.335 55.419 54.000 0.140 0.000 0.839 58 D CB -0.317 40.526 40.800 0.073 0.000 0.948 58 D HN 0.543 nan 8.370 nan 0.000 0.460 59 K N 0.287 120.732 120.400 0.075 0.000 2.057 59 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 59 K C 2.387 179.008 176.600 0.036 0.000 1.050 59 K CA 0.911 57.229 56.287 0.052 0.000 0.935 59 K CB -0.246 32.271 32.500 0.029 0.000 0.715 59 K HN 0.371 nan 8.250 nan 0.000 0.439 60 Q N -0.487 119.314 119.800 0.001 0.000 2.084 60 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 60 Q C 2.035 177.954 176.000 -0.136 0.000 0.978 60 Q CA 1.498 57.245 55.803 -0.092 0.000 0.844 60 Q CB -0.194 28.441 28.738 -0.172 0.000 0.898 60 Q HN 0.378 nan 8.270 nan 0.000 0.426 61 W N 0.508 121.795 121.300 -0.021 0.000 2.363 61 W HA -0.158 4.502 4.660 -0.001 0.000 0.296 61 W C 2.480 178.995 176.519 -0.006 0.000 1.212 61 W CA 1.114 58.450 57.345 -0.015 0.000 1.260 61 W CB -0.197 29.250 29.460 -0.021 0.000 1.131 61 W HN 0.176 nan 8.180 nan 0.000 0.530 62 A N 0.314 123.248 122.820 0.191 0.000 1.902 62 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 62 A C 2.235 179.859 177.584 0.067 0.000 1.181 62 A CA 2.010 54.116 52.037 0.115 0.000 0.623 62 A CB -1.550 17.498 19.000 0.080 0.000 0.818 62 A HN 0.322 nan 8.150 nan 0.000 0.443 63 G N -0.925 107.894 108.800 0.032 0.000 2.422 63 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 63 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 63 G C 1.477 176.366 174.900 -0.019 0.000 1.146 63 G CA 1.206 46.310 45.100 0.007 0.000 0.769 63 G HN 0.359 nan 8.290 nan 0.000 0.547 64 M N 0.254 119.816 119.600 -0.064 0.000 2.267 64 M HA 0.038 4.517 4.480 -0.001 0.000 0.263 64 M C 2.274 178.587 176.300 0.022 0.000 1.063 64 M CA 0.945 56.194 55.300 -0.086 0.000 1.090 64 M CB -0.663 31.790 32.600 -0.246 0.000 1.392 64 M HN 0.193 nan 8.290 nan 0.000 0.422 65 M N -0.968 118.676 119.600 0.073 0.000 2.558 65 M HA 0.048 4.527 4.480 -0.001 0.000 0.255 65 M C 1.100 177.426 176.300 0.043 0.000 1.113 65 M CA 0.799 56.144 55.300 0.075 0.000 1.097 65 M CB -0.506 32.146 32.600 0.088 0.000 1.426 65 M HN 0.262 nan 8.290 nan 0.000 0.488 66 M N -0.160 119.458 119.600 0.030 0.000 2.771 66 M HA 0.283 4.763 4.480 -0.001 0.000 0.341 66 M C 0.629 176.939 176.300 0.016 0.000 1.226 66 M CA -0.173 55.140 55.300 0.022 0.000 0.955 66 M CB -0.370 32.243 32.600 0.021 0.000 1.318 66 M HN 0.052 nan 8.290 nan 0.000 0.514 67 G N 1.711 110.517 108.800 0.010 0.000 2.254 67 G HA2 0.059 4.019 3.960 -0.001 0.000 0.253 67 G HA3 0.059 4.019 3.960 -0.001 0.000 0.253 67 G C -0.672 174.230 174.900 0.003 0.000 1.246 67 G CA 0.076 45.177 45.100 0.002 0.000 0.946 67 G HN 0.376 nan 8.290 nan 0.000 0.474 68 D N 2.162 122.564 120.400 0.003 0.000 2.454 68 D HA 0.172 4.812 4.640 -0.001 0.000 0.225 68 D C 0.730 177.022 176.300 -0.013 0.000 1.081 68 D CA -0.608 53.393 54.000 0.001 0.000 0.864 68 D CB 0.905 41.710 40.800 0.008 0.000 1.040 68 D HN 0.260 nan 8.370 nan 0.000 0.517 69 E N 1.735 121.924 120.200 -0.018 0.000 2.403 69 E HA 0.167 4.517 4.350 -0.001 0.000 0.187 69 E C 0.389 176.962 176.600 -0.045 0.000 1.073 69 E CA -0.195 56.181 56.400 -0.040 0.000 0.888 69 E CB 0.170 29.847 29.700 -0.038 0.000 1.035 69 E HN 0.525 nan 8.360 nan 0.000 0.471 70 A N 0.247 123.052 122.820 -0.024 0.000 2.483 70 A HA -0.027 4.292 4.320 -0.001 0.000 0.238 70 A C 0.706 178.292 177.584 0.004 0.000 1.070 70 A CA -0.140 51.899 52.037 0.003 0.000 0.770 70 A CB 0.184 19.188 19.000 0.007 0.000 1.008 70 A HN 0.250 nan 8.150 nan 0.000 0.497 71 Y N 1.089 121.333 120.300 -0.095 0.000 2.395 71 Y HA 0.289 4.838 4.550 -0.001 0.000 0.293 71 Y C 1.089 177.001 175.900 0.019 0.000 1.123 71 Y CA 1.457 59.506 58.100 -0.084 0.000 1.227 71 Y CB 0.069 38.495 38.460 -0.058 0.000 1.012 71 Y HN 0.816 nan 8.280 nan 0.000 0.552 72 A N -2.001 120.859 122.820 0.066 0.000 2.515 72 A HA 0.555 4.875 4.320 -0.001 0.000 0.298 72 A C 0.720 178.275 177.584 -0.048 0.000 1.059 72 A CA -0.336 51.682 52.037 -0.031 0.000 0.698 72 A CB 0.693 19.712 19.000 0.033 0.000 1.289 72 A HN 0.656 nan 8.150 nan 0.000 0.404 73 G N 0.283 109.005 108.800 -0.130 0.000 2.148 73 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.254 73 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.254 73 G C 0.646 175.384 174.900 -0.269 0.000 0.981 73 G CA 0.907 45.934 45.100 -0.122 0.000 0.670 73 G HN 2.078 nan 8.290 nan 0.000 0.528 74 S N -0.049 115.499 115.700 -0.254 0.000 2.549 74 S HA 0.282 4.752 4.470 -0.001 0.000 0.286 74 S C 1.722 176.176 174.600 -0.243 0.000 1.314 74 S CA 0.564 58.667 58.200 -0.162 0.000 1.062 74 S CB 0.634 63.793 63.200 -0.068 0.000 0.865 74 S HN 0.291 nan 8.310 nan 0.000 0.498 75 E N 4.295 124.465 120.200 -0.050 0.000 2.160 75 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 75 E C 1.505 178.144 176.600 0.066 0.000 0.991 75 E CA 1.603 58.045 56.400 0.070 0.000 0.810 75 E CB -0.415 29.338 29.700 0.088 0.000 0.742 75 E HN 0.816 nan 8.360 nan 0.000 0.466 76 N N 0.004 118.727 118.700 0.039 0.000 2.244 76 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 76 N C 1.658 177.197 175.510 0.049 0.000 1.016 76 N CA 0.664 53.755 53.050 0.068 0.000 0.866 76 N CB -0.265 38.249 38.487 0.045 0.000 0.980 76 N HN 0.068 nan 8.380 nan 0.000 0.430 77 F N 1.121 121.000 119.950 -0.118 0.000 2.102 77 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 77 F C 1.569 177.351 175.800 -0.031 0.000 1.105 77 F CA 1.273 59.196 58.000 -0.129 0.000 1.239 77 F CB -0.425 38.433 39.000 -0.235 0.000 0.991 77 F HN -0.027 nan 8.300 nan 0.000 0.474 78 Y N -0.428 119.825 120.300 -0.079 0.000 2.207 78 Y HA -0.214 4.335 4.550 -0.001 0.000 0.287 78 Y C 2.753 178.560 175.900 -0.155 0.000 1.156 78 Y CA 1.677 59.672 58.100 -0.175 0.000 1.182 78 Y CB -1.646 36.820 38.460 0.009 0.000 0.979 78 Y HN 0.282 nan 8.280 nan 0.000 0.521 79 H N -0.077 118.972 119.070 -0.035 0.000 2.326 79 H HA -0.123 4.433 4.556 -0.001 0.000 0.301 79 H C 2.156 177.379 175.328 -0.173 0.000 1.081 79 H CA 1.571 57.572 56.048 -0.079 0.000 1.334 79 H CB -0.611 29.122 29.762 -0.048 0.000 1.385 79 H HN 0.257 nan 8.280 nan 0.000 0.504 80 L N 1.120 122.177 121.223 -0.277 0.000 1.989 80 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 80 L C 2.463 179.053 176.870 -0.468 0.000 1.071 80 L CA 2.539 57.128 54.840 -0.419 0.000 0.749 80 L CB -1.051 40.802 42.059 -0.343 0.000 0.890 80 L HN 0.533 nan 8.230 nan 0.000 0.431 81 E N -0.080 119.795 120.200 -0.542 0.000 2.038 81 E HA -0.320 4.030 4.350 -0.001 0.000 0.195 81 E C 2.321 178.728 176.600 -0.322 0.000 1.000 81 E CA 1.860 57.951 56.400 -0.514 0.000 0.803 81 E CB -0.262 29.040 29.700 -0.664 0.000 0.750 81 E HN 0.681 nan 8.360 nan 0.000 0.448 82 R N -0.243 120.129 120.500 -0.212 0.000 2.148 82 R HA -0.036 4.304 4.340 -0.001 0.000 0.227 82 R C 2.143 178.358 176.300 -0.141 0.000 1.103 82 R CA 1.644 57.665 56.100 -0.133 0.000 0.983 82 R CB -0.618 29.647 30.300 -0.059 0.000 0.874 82 R HN 0.042 nan 8.270 nan 0.000 0.451 83 T N 1.249 115.690 114.554 -0.187 0.000 2.708 83 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 83 T C 1.994 176.523 174.700 -0.286 0.000 1.037 83 T CA 1.606 63.580 62.100 -0.210 0.000 1.146 83 T CB -0.149 68.534 68.868 -0.309 0.000 0.865 83 T HN 0.059 nan 8.240 nan 0.000 0.435 84 V N 1.445 121.097 119.914 -0.437 0.000 2.358 84 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 84 V C 2.604 178.509 176.094 -0.315 0.000 1.047 84 V CA 1.612 63.562 62.300 -0.583 0.000 1.035 84 V CB -0.730 30.564 31.823 -0.883 0.000 0.658 84 V HN 0.484 nan 8.190 nan 0.000 0.452 85 Q N -0.321 119.341 119.800 -0.230 0.000 2.096 85 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 85 Q C 2.400 178.369 176.000 -0.053 0.000 0.982 85 Q CA 2.139 57.868 55.803 -0.123 0.000 0.850 85 Q CB -0.194 28.471 28.738 -0.123 0.000 0.901 85 Q HN 0.714 nan 8.270 nan 0.000 0.422 86 E N 0.361 120.530 120.200 -0.051 0.000 2.047 86 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 86 E C 1.890 178.563 176.600 0.122 0.000 0.987 86 E CA 0.838 57.249 56.400 0.019 0.000 0.799 86 E CB 0.062 29.756 29.700 -0.009 0.000 0.752 86 E HN 0.322 nan 8.360 nan 0.000 0.449 87 L N -0.508 120.765 121.223 0.082 0.000 2.209 87 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 87 L C 1.982 179.123 176.870 0.451 0.000 1.094 87 L CA 0.370 55.349 54.840 0.231 0.000 0.790 87 L CB -0.052 42.079 42.059 0.121 0.000 0.932 87 L HN 0.165 nan 8.230 nan 0.000 0.447 88 F N -0.393 119.511 119.950 -0.077 0.000 2.622 88 F HA 0.321 4.848 4.527 -0.001 0.000 0.288 88 F C 1.867 177.269 175.800 -0.662 0.000 1.120 88 F CA 0.328 58.144 58.000 -0.307 0.000 1.423 88 F CB -0.468 38.286 39.000 -0.408 0.000 1.127 88 F HN 0.134 nan 8.300 nan 0.000 0.588 89 G N 0.251 108.888 108.800 -0.272 0.000 2.143 89 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.249 89 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.249 89 G C 0.120 174.775 174.900 -0.408 0.000 0.981 89 G CA -0.257 44.604 45.100 -0.397 0.000 0.665 89 G HN 0.116 nan 8.290 nan 0.000 0.528 90 F N 0.082 119.964 119.950 -0.114 0.000 2.370 90 F HA 0.551 5.078 4.527 -0.000 0.000 0.324 90 F C 1.632 177.307 175.800 -0.208 0.000 1.116 90 F CA -0.316 57.600 58.000 -0.141 0.000 1.123 90 F CB 1.046 39.986 39.000 -0.101 0.000 1.238 90 F HN -0.054 nan 8.300 nan 0.000 0.536 91 K N -0.170 120.183 120.400 -0.079 0.000 2.062 91 K HA -0.044 4.275 4.320 -0.001 0.000 0.205 91 K C -0.108 176.128 176.600 -0.606 0.000 1.051 91 K CA 1.105 57.143 56.287 -0.415 0.000 0.941 91 K CB 0.104 32.237 32.500 -0.612 0.000 0.719 91 K HN 0.510 nan 8.250 nan 0.000 0.440 92 H N -0.952 117.965 119.070 -0.254 0.000 2.768 92 H HA 0.364 4.920 4.556 -0.000 0.000 0.371 92 H C -1.160 173.969 175.328 -0.331 0.000 1.151 92 H CA -0.800 54.903 56.048 -0.575 0.000 1.165 92 H CB 1.786 30.819 29.762 -1.215 0.000 1.722 92 H HN 0.076 nan 8.280 nan 0.000 0.543 93 I N 1.740 122.244 120.570 -0.110 0.000 2.647 93 I HA 0.378 4.547 4.170 -0.001 0.000 0.295 93 I C -1.288 174.969 176.117 0.234 0.000 1.078 93 I CA -0.877 60.430 61.300 0.012 0.000 1.048 93 I CB 1.745 39.651 38.000 -0.157 0.000 1.239 93 I HN 0.227 nan 8.210 nan 0.000 0.421 94 V N 8.557 128.612 119.914 0.236 0.000 2.409 94 V HA 0.427 4.547 4.120 -0.001 0.000 0.290 94 V C -2.241 173.969 176.094 0.193 0.000 1.017 94 V CA -1.448 60.999 62.300 0.245 0.000 0.841 94 V CB 1.571 33.510 31.823 0.192 0.000 1.003 94 V HN 0.602 nan 8.190 nan 0.000 0.426 95 P HA 0.339 nan 4.420 nan 0.000 0.272 95 P C -0.352 177.006 177.300 0.096 0.000 1.223 95 P CA 0.167 63.373 63.100 0.177 0.000 0.784 95 P CB 1.166 32.971 31.700 0.175 0.000 0.923 96 T N -2.999 111.613 114.554 0.096 0.000 2.865 96 T HA 0.286 4.636 4.350 -0.001 0.000 0.294 96 T C 1.327 176.063 174.700 0.060 0.000 1.119 96 T CA -0.485 61.645 62.100 0.050 0.000 1.007 96 T CB 0.893 69.754 68.868 -0.011 0.000 1.225 96 T HN 0.598 nan 8.240 nan 0.000 0.515 97 H N 0.385 119.471 119.070 0.025 0.000 2.428 97 H HA 0.093 4.649 4.556 -0.001 0.000 0.296 97 H C 0.452 175.796 175.328 0.026 0.000 1.062 97 H CA 1.048 57.118 56.048 0.037 0.000 1.350 97 H CB 0.355 30.142 29.762 0.042 0.000 1.403 97 H HN 0.891 nan 8.280 nan 0.000 0.533 98 Q N -1.816 117.630 119.800 -0.590 0.000 2.832 98 Q HA 0.353 4.693 4.340 -0.001 0.000 0.329 98 Q C 0.716 176.532 176.000 -0.306 0.000 0.816 98 Q CA -0.336 55.246 55.803 -0.368 0.000 0.804 98 Q CB 0.336 28.888 28.738 -0.311 0.000 1.376 98 Q HN -0.023 nan 8.270 nan 0.000 0.503 99 G N 0.882 109.566 108.800 -0.193 0.000 2.418 99 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 99 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 99 G C 1.372 176.201 174.900 -0.118 0.000 1.158 99 G CA 1.115 46.127 45.100 -0.146 0.000 0.771 99 G HN 0.684 nan 8.290 nan 0.000 0.545 100 R N 0.407 120.863 120.500 -0.074 0.000 2.237 100 R HA 0.101 4.440 4.340 -0.001 0.000 0.219 100 R C 2.422 178.615 176.300 -0.178 0.000 1.080 100 R CA 1.274 57.354 56.100 -0.032 0.000 0.995 100 R CB -0.677 29.710 30.300 0.144 0.000 0.875 100 R HN 0.245 nan 8.270 nan 0.000 0.462 101 G N 1.085 109.771 108.800 -0.190 0.000 2.403 101 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.216 101 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.216 101 G C 1.626 176.418 174.900 -0.180 0.000 1.154 101 G CA 0.552 45.561 45.100 -0.152 0.000 0.784 101 G HN 0.443 nan 8.290 nan 0.000 0.538 102 A N 0.952 123.671 122.820 -0.168 0.000 1.969 102 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 102 A C 2.126 179.596 177.584 -0.190 0.000 1.169 102 A CA 1.732 53.680 52.037 -0.149 0.000 0.635 102 A CB -0.278 18.646 19.000 -0.128 0.000 0.810 102 A HN 0.450 nan 8.150 nan 0.000 0.445 103 E N -0.259 119.816 120.200 -0.209 0.000 2.106 103 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 103 E C 1.931 178.309 176.600 -0.370 0.000 0.984 103 E CA 1.048 57.323 56.400 -0.209 0.000 0.806 103 E CB -0.242 29.397 29.700 -0.101 0.000 0.750 103 E HN 0.672 nan 8.360 nan 0.000 0.458 104 N N 1.245 119.568 118.700 -0.628 0.000 2.061 104 N HA -0.179 4.560 4.740 -0.001 0.000 0.193 104 N C 1.700 177.010 175.510 -0.334 0.000 1.030 104 N CA 1.282 53.972 53.050 -0.600 0.000 0.856 104 N CB -0.154 37.964 38.487 -0.615 0.000 1.023 104 N HN 0.093 nan 8.380 nan 0.000 0.424 105 L N -0.519 120.543 121.223 -0.268 0.000 2.005 105 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 105 L C 2.311 179.074 176.870 -0.179 0.000 1.072 105 L CA 0.719 55.450 54.840 -0.182 0.000 0.744 105 L CB -0.739 41.242 42.059 -0.131 0.000 0.895 105 L HN 0.252 nan 8.230 nan 0.000 0.433 106 L N -0.148 120.940 121.223 -0.224 0.000 1.990 106 L HA -0.250 4.090 4.340 -0.001 0.000 0.213 106 L C 2.635 179.385 176.870 -0.199 0.000 1.072 106 L CA 2.034 56.687 54.840 -0.313 0.000 0.755 106 L CB -0.612 41.209 42.059 -0.396 0.000 0.889 106 L HN 0.117 nan 8.230 nan 0.000 0.432 107 S N -0.970 114.682 115.700 -0.080 0.000 2.382 107 S HA -0.199 4.271 4.470 -0.001 0.000 0.228 107 S C 1.829 176.443 174.600 0.024 0.000 1.027 107 S CA 1.326 59.557 58.200 0.052 0.000 0.991 107 S CB -0.295 62.959 63.200 0.089 0.000 0.823 107 S HN 0.573 nan 8.310 nan 0.000 0.469 108 Q N 0.358 120.139 119.800 -0.032 0.000 2.119 108 Q HA 0.041 4.381 4.340 -0.001 0.000 0.201 108 Q C 2.113 178.107 176.000 -0.010 0.000 0.972 108 Q CA 0.911 56.705 55.803 -0.015 0.000 0.847 108 Q CB -0.273 28.448 28.738 -0.029 0.000 0.903 108 Q HN 0.489 nan 8.270 nan 0.000 0.433 109 L N -0.623 120.572 121.223 -0.047 0.000 2.179 109 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 109 L C 1.955 178.815 176.870 -0.017 0.000 1.096 109 L CA 0.855 55.669 54.840 -0.044 0.000 0.779 109 L CB -0.077 41.925 42.059 -0.095 0.000 0.922 109 L HN 0.096 nan 8.230 nan 0.000 0.443 110 A N -1.015 121.797 122.820 -0.013 0.000 2.431 110 A HA 0.394 4.713 4.320 -0.001 0.000 0.239 110 A C 0.690 178.401 177.584 0.212 0.000 1.230 110 A CA -0.192 51.886 52.037 0.070 0.000 0.928 110 A CB 0.216 19.150 19.000 -0.110 0.000 1.006 110 A HN 0.187 nan 8.150 nan 0.000 0.520 111 I N 0.865 121.531 120.570 0.161 0.000 2.406 111 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 111 I C -0.605 175.558 176.117 0.076 0.000 0.999 111 I CA -0.564 60.821 61.300 0.141 0.000 1.124 111 I CB 2.036 40.110 38.000 0.122 0.000 1.289 111 I HN 0.019 nan 8.210 nan 0.000 0.441 112 K N 7.180 127.617 120.400 0.062 0.000 2.183 112 K HA 0.388 4.707 4.320 -0.001 0.000 0.274 112 K C -2.417 174.185 176.600 0.005 0.000 1.009 112 K CA -1.709 54.598 56.287 0.034 0.000 0.888 112 K CB 0.782 33.305 32.500 0.039 0.000 1.078 112 K HN 0.253 nan 8.250 nan 0.000 0.459 113 P HA -0.159 nan 4.420 nan 0.000 0.259 113 P C 0.628 177.897 177.300 -0.051 0.000 1.163 113 P CA 1.118 64.200 63.100 -0.031 0.000 0.760 113 P CB 0.381 32.069 31.700 -0.021 0.000 0.762 114 G N 1.904 110.645 108.800 -0.098 0.000 2.213 114 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.226 114 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.226 114 G C 0.184 174.938 174.900 -0.244 0.000 0.992 114 G CA -0.362 44.649 45.100 -0.148 0.000 0.632 114 G HN 0.563 nan 8.290 nan 0.000 0.511 115 Q N -0.625 119.071 119.800 -0.173 0.000 2.396 115 Q HA 0.560 4.899 4.340 -0.001 0.000 0.221 115 Q C -0.598 175.227 176.000 -0.291 0.000 1.025 115 Q CA -0.238 55.483 55.803 -0.137 0.000 0.946 115 Q CB 0.649 29.384 28.738 -0.006 0.000 1.224 115 Q HN 0.402 nan 8.270 nan 0.000 0.539 116 Y N -0.464 119.813 120.300 -0.039 0.000 2.361 116 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 116 Y C -0.236 175.591 175.900 -0.122 0.000 1.101 116 Y CA -0.758 57.299 58.100 -0.071 0.000 1.137 116 Y CB 1.408 39.820 38.460 -0.080 0.000 1.207 116 Y HN 0.211 nan 8.280 nan 0.000 0.463 117 V N 3.144 123.047 119.914 -0.018 0.000 2.409 117 V HA 0.759 4.879 4.120 -0.001 0.000 0.291 117 V C -0.320 175.701 176.094 -0.122 0.000 1.020 117 V CA -0.878 61.327 62.300 -0.157 0.000 0.848 117 V CB 1.214 32.889 31.823 -0.247 0.000 0.990 117 V HN 0.869 nan 8.190 nan 0.000 0.430 118 A N 3.656 126.397 122.820 -0.132 0.000 2.330 118 A HA 0.974 5.294 4.320 -0.001 0.000 0.327 118 A C 0.160 177.709 177.584 -0.059 0.000 1.155 118 A CA -0.078 51.832 52.037 -0.212 0.000 0.803 118 A CB 1.552 20.462 19.000 -0.150 0.000 1.208 118 A HN 1.139 nan 8.150 nan 0.000 0.477 119 G N 0.840 109.597 108.800 -0.071 0.000 2.660 119 G HA2 0.470 4.430 3.960 -0.001 0.000 0.294 119 G HA3 0.470 4.430 3.960 -0.001 0.000 0.294 119 G C -0.900 174.118 174.900 0.197 0.000 1.369 119 G CA -0.838 44.400 45.100 0.230 0.000 0.912 119 G HN 0.869 nan 8.290 nan 0.000 0.479 120 N N 0.887 119.679 118.700 0.153 0.000 2.895 120 N HA 0.262 5.002 4.740 -0.001 0.000 0.277 120 N C 0.369 175.961 175.510 0.137 0.000 1.185 120 N CA -0.184 52.925 53.050 0.099 0.000 1.106 120 N CB 0.297 38.791 38.487 0.011 0.000 1.422 120 N HN 0.878 nan 8.380 nan 0.000 0.521 121 M N 0.696 120.456 119.600 0.266 0.000 5.452 121 M HA -0.222 4.258 4.480 -0.001 0.000 0.157 121 M C -1.228 175.265 176.300 0.321 0.000 1.260 121 M CA -0.261 55.218 55.300 0.299 0.000 1.178 121 M CB -0.125 32.511 32.600 0.061 0.000 1.107 121 M HN 0.575 nan 8.290 nan 0.000 0.190 122 Y N 3.589 123.934 120.300 0.076 0.000 2.330 122 Y HA 0.696 5.245 4.550 -0.001 0.000 0.341 122 Y C -1.026 174.826 175.900 -0.080 0.000 1.278 122 Y CA -0.520 57.339 58.100 -0.402 0.000 1.453 122 Y CB 0.512 38.588 38.460 -0.640 0.000 1.342 122 Y HN 0.463 nan 8.280 nan 0.000 0.590 123 F N 1.945 121.553 119.950 -0.570 0.000 2.593 123 F HA 0.396 4.923 4.527 -0.001 0.000 0.320 123 F C 1.227 176.891 175.800 -0.227 0.000 1.060 123 F CA -0.260 57.388 58.000 -0.587 0.000 0.940 123 F CB 1.732 40.579 39.000 -0.255 0.000 1.268 123 F HN 0.808 nan 8.300 nan 0.000 0.475 124 T N -1.860 111.843 114.554 -1.419 0.000 2.588 124 T HA -0.150 4.200 4.350 -0.001 0.000 0.261 124 T C 1.839 176.499 174.700 -0.065 0.000 1.069 124 T CA 2.178 63.963 62.100 -0.525 0.000 1.172 124 T CB -1.163 67.321 68.868 -0.640 0.000 0.863 124 T HN 0.735 nan 8.240 nan 0.000 0.408 125 T N 0.171 114.760 114.554 0.059 0.000 2.821 125 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 125 T C 2.149 177.082 174.700 0.388 0.000 1.046 125 T CA 1.761 64.064 62.100 0.337 0.000 1.139 125 T CB -1.554 67.594 68.868 0.467 0.000 0.871 125 T HN 0.478 nan 8.240 nan 0.000 0.454 126 T N 1.654 116.439 114.554 0.385 0.000 2.684 126 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 126 T C 2.023 176.846 174.700 0.204 0.000 1.036 126 T CA 1.497 63.782 62.100 0.309 0.000 1.148 126 T CB -0.331 68.715 68.868 0.297 0.000 0.863 126 T HN 0.424 nan 8.240 nan 0.000 0.436 127 R N -0.470 120.098 120.500 0.113 0.000 2.092 127 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 127 R C 2.323 178.676 176.300 0.089 0.000 1.119 127 R CA 1.091 57.203 56.100 0.021 0.000 0.970 127 R CB -0.401 29.861 30.300 -0.063 0.000 0.864 127 R HN 0.520 nan 8.270 nan 0.000 0.440 128 Y N 0.323 120.633 120.300 0.016 0.000 2.181 128 Y HA -0.260 4.290 4.550 -0.001 0.000 0.288 128 Y C 2.251 178.093 175.900 -0.098 0.000 1.146 128 Y CA 1.848 59.915 58.100 -0.055 0.000 1.164 128 Y CB -0.073 38.323 38.460 -0.107 0.000 0.982 128 Y HN 0.209 nan 8.280 nan 0.000 0.515 129 H N 0.022 119.108 119.070 0.027 0.000 2.387 129 H HA -0.150 4.406 4.556 -0.001 0.000 0.299 129 H C 2.032 177.320 175.328 -0.067 0.000 1.090 129 H CA 1.883 57.902 56.048 -0.049 0.000 1.332 129 H CB -0.119 29.667 29.762 0.039 0.000 1.386 129 H HN 0.571 nan 8.280 nan 0.000 0.516 130 Q N 0.558 120.413 119.800 0.092 0.000 2.020 130 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 130 Q C 2.246 178.232 176.000 -0.023 0.000 0.982 130 Q CA 1.307 57.151 55.803 0.069 0.000 0.838 130 Q CB 0.060 28.866 28.738 0.114 0.000 0.899 130 Q HN 0.553 nan 8.270 nan 0.000 0.423 131 E N 0.823 120.975 120.200 -0.080 0.000 2.072 131 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 131 E C 1.936 178.413 176.600 -0.205 0.000 0.985 131 E CA 1.175 57.508 56.400 -0.112 0.000 0.801 131 E CB -0.051 29.602 29.700 -0.079 0.000 0.750 131 E HN 0.323 nan 8.360 nan 0.000 0.452 132 K N 0.598 120.762 120.400 -0.393 0.000 2.283 132 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 132 K C 1.182 177.682 176.600 -0.168 0.000 1.048 132 K CA 1.058 57.119 56.287 -0.377 0.000 0.948 132 K CB 0.029 32.142 32.500 -0.643 0.000 0.742 132 K HN -0.031 nan 8.250 nan 0.000 0.458 133 N N 0.621 119.256 118.700 -0.107 0.000 2.314 133 N HA 0.039 4.778 4.740 -0.001 0.000 0.200 133 N C 0.330 175.818 175.510 -0.037 0.000 1.135 133 N CA 0.842 53.867 53.050 -0.041 0.000 0.835 133 N CB 1.142 39.630 38.487 0.002 0.000 0.989 133 N HN 0.586 nan 8.380 nan 0.000 0.478 134 G N 0.206 108.969 108.800 -0.061 0.000 2.159 134 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.227 134 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.227 134 G C 0.166 175.017 174.900 -0.081 0.000 0.986 134 G CA 0.062 45.124 45.100 -0.063 0.000 0.651 134 G HN 0.536 nan 8.290 nan 0.000 0.523 135 A N -0.307 122.471 122.820 -0.069 0.000 2.316 135 A HA 0.769 5.088 4.320 -0.001 0.000 0.284 135 A C 0.416 177.942 177.584 -0.096 0.000 1.115 135 A CA -0.037 51.944 52.037 -0.093 0.000 0.812 135 A CB 1.343 20.317 19.000 -0.043 0.000 1.064 135 A HN 1.095 nan 8.150 nan 0.000 0.489 136 V N 2.559 122.357 119.914 -0.194 0.000 2.407 136 V HA 0.246 4.365 4.120 -0.001 0.000 0.278 136 V C -0.247 175.893 176.094 0.076 0.000 1.037 136 V CA -0.145 62.097 62.300 -0.097 0.000 0.900 136 V CB 0.725 32.386 31.823 -0.270 0.000 0.983 136 V HN 0.728 nan 8.190 nan 0.000 0.459 137 F N 6.339 126.304 119.950 0.026 0.000 2.412 137 F HA 0.568 5.095 4.527 -0.001 0.000 0.348 137 F C -0.103 175.751 175.800 0.089 0.000 1.102 137 F CA -0.137 57.896 58.000 0.054 0.000 1.196 137 F CB 1.069 40.098 39.000 0.050 0.000 1.144 137 F HN 0.237 nan 8.300 nan 0.000 0.541 138 V N 5.658 125.003 119.914 -0.947 0.000 2.483 138 V HA 0.189 4.308 4.120 -0.001 0.000 0.297 138 V C -0.875 174.646 176.094 -0.954 0.000 1.027 138 V CA -0.942 60.973 62.300 -0.642 0.000 0.855 138 V CB 1.476 33.122 31.823 -0.296 0.000 0.995 138 V HN 0.653 nan 8.190 nan 0.000 0.424 139 D N 4.661 124.748 120.400 -0.523 0.000 2.325 139 D HA 0.316 4.956 4.640 -0.001 0.000 0.251 139 D C 0.663 176.912 176.300 -0.086 0.000 1.196 139 D CA -0.216 53.676 54.000 -0.179 0.000 0.866 139 D CB 1.130 42.035 40.800 0.175 0.000 1.101 139 D HN 0.613 nan 8.370 nan 0.000 0.476 140 I N 1.718 122.255 120.570 -0.054 0.000 3.936 140 I HA 0.290 4.460 4.170 -0.001 0.000 0.330 140 I C 0.302 176.427 176.117 0.013 0.000 1.509 140 I CA -0.647 60.633 61.300 -0.034 0.000 1.126 140 I CB 0.552 38.513 38.000 -0.064 0.000 1.115 140 I HN 0.045 nan 8.210 nan 0.000 0.424 141 V N 3.841 123.792 119.914 0.061 0.000 2.999 141 V HA 0.127 4.247 4.120 -0.001 0.000 0.307 141 V C 0.974 177.104 176.094 0.060 0.000 1.084 141 V CA -0.192 62.139 62.300 0.051 0.000 1.155 141 V CB 0.710 32.558 31.823 0.041 0.000 0.975 141 V HN 0.670 nan 8.190 nan 0.000 0.490 142 R N 3.508 124.026 120.500 0.029 0.000 2.623 142 R HA 0.073 4.413 4.340 -0.001 0.000 0.271 142 R C 0.382 176.732 176.300 0.083 0.000 1.043 142 R CA -0.277 55.844 56.100 0.035 0.000 1.083 142 R CB 0.082 30.389 30.300 0.011 0.000 0.974 142 R HN 0.672 nan 8.270 nan 0.000 0.436 143 D N 2.323 122.774 120.400 0.086 0.000 2.172 143 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 143 D C 1.308 177.685 176.300 0.127 0.000 0.999 143 D CA 1.819 55.892 54.000 0.123 0.000 0.856 143 D CB -0.023 40.810 40.800 0.055 0.000 0.934 143 D HN 0.662 nan 8.370 nan 0.000 0.453 144 E N 0.356 120.590 120.200 0.057 0.000 2.267 144 E HA -0.085 4.264 4.350 -0.001 0.000 0.197 144 E C 1.954 178.550 176.600 -0.008 0.000 0.998 144 E CA 0.973 57.387 56.400 0.024 0.000 0.830 144 E CB -0.275 29.426 29.700 0.002 0.000 0.751 144 E HN 0.291 nan 8.360 nan 0.000 0.491 145 A N 0.594 123.389 122.820 -0.041 0.000 2.019 145 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 145 A C 1.437 178.872 177.584 -0.249 0.000 1.164 145 A CA 1.271 53.207 52.037 -0.167 0.000 0.644 145 A CB -0.520 18.342 19.000 -0.230 0.000 0.805 145 A HN 0.323 nan 8.150 nan 0.000 0.449 146 H N -0.593 118.465 119.070 -0.020 0.000 2.539 146 H HA 0.076 4.632 4.556 -0.001 0.000 0.267 146 H C -0.496 174.824 175.328 -0.014 0.000 0.982 146 H CA 0.291 56.333 56.048 -0.010 0.000 1.146 146 H CB 0.280 30.049 29.762 0.011 0.000 1.382 146 H HN 0.381 nan 8.280 nan 0.000 0.577 147 D N 0.538 120.972 120.400 0.057 0.000 2.427 147 D HA 0.245 4.884 4.640 -0.001 0.000 0.226 147 D C 0.969 177.263 176.300 -0.010 0.000 1.076 147 D CA -0.120 53.897 54.000 0.029 0.000 0.849 147 D CB 1.769 42.586 40.800 0.028 0.000 1.052 147 D HN 0.131 nan 8.370 nan 0.000 0.515 148 A N 2.711 125.526 122.820 -0.008 0.000 1.908 148 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 148 A C 1.940 179.507 177.584 -0.028 0.000 1.181 148 A CA 1.832 53.852 52.037 -0.029 0.000 0.627 148 A CB -0.314 18.685 19.000 -0.001 0.000 0.818 148 A HN 0.574 nan 8.150 nan 0.000 0.445 149 G N -1.436 107.358 108.800 -0.011 0.000 2.777 149 G HA2 0.284 4.243 3.960 -0.001 0.000 0.211 149 G HA3 0.284 4.243 3.960 -0.001 0.000 0.211 149 G C 0.476 175.366 174.900 -0.017 0.000 1.149 149 G CA 0.117 45.211 45.100 -0.010 0.000 0.785 149 G HN 0.410 nan 8.290 nan 0.000 0.536 150 L N 1.513 122.724 121.223 -0.021 0.000 2.456 150 L HA 0.261 4.601 4.340 -0.001 0.000 0.277 150 L C 0.148 176.996 176.870 -0.037 0.000 1.124 150 L CA -0.470 54.357 54.840 -0.022 0.000 0.880 150 L CB -0.089 41.960 42.059 -0.017 0.000 1.192 150 L HN 0.097 nan 8.230 nan 0.000 0.463 151 N N 6.008 124.689 118.700 -0.031 0.000 2.663 151 N HA 0.368 5.108 4.740 -0.001 0.000 0.250 151 N C -0.759 174.725 175.510 -0.043 0.000 1.129 151 N CA -0.357 52.669 53.050 -0.040 0.000 0.995 151 N CB 0.082 38.553 38.487 -0.028 0.000 1.324 151 N HN 0.654 nan 8.380 nan 0.000 0.512 152 I N -0.522 120.012 120.570 -0.060 0.000 2.740 152 I HA 0.742 4.912 4.170 -0.001 0.000 0.303 152 I C -0.131 175.925 176.117 -0.101 0.000 1.044 152 I CA -1.406 59.861 61.300 -0.055 0.000 1.064 152 I CB 1.910 39.891 38.000 -0.031 0.000 1.249 152 I HN 0.128 nan 8.210 nan 0.000 0.433 153 A N 3.705 126.469 122.820 -0.094 0.000 2.351 153 A HA 0.610 4.929 4.320 -0.001 0.000 0.257 153 A C -0.067 177.428 177.584 -0.149 0.000 1.087 153 A CA -0.247 51.654 52.037 -0.226 0.000 0.798 153 A CB -0.418 18.487 19.000 -0.158 0.000 1.033 153 A HN 0.900 nan 8.150 nan 0.000 0.488 154 F N -0.609 119.255 119.950 -0.143 0.000 3.027 154 F HA -0.223 4.303 4.527 -0.001 0.000 0.276 154 F C 1.406 177.121 175.800 -0.142 0.000 0.967 154 F CA 1.030 58.939 58.000 -0.152 0.000 0.929 154 F CB -1.437 37.495 39.000 -0.113 0.000 0.873 154 F HN 0.807 nan 8.300 nan 0.000 0.787 155 K N 0.297 120.642 120.400 -0.092 0.000 2.360 155 K HA -0.094 4.226 4.320 -0.001 0.000 0.201 155 K C 2.152 178.700 176.600 -0.087 0.000 1.046 155 K CA 0.992 57.222 56.287 -0.095 0.000 0.945 155 K CB -0.314 32.092 32.500 -0.156 0.000 0.750 155 K HN 0.613 nan 8.250 nan 0.000 0.464 156 G N 0.599 109.352 108.800 -0.078 0.000 2.712 156 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.212 156 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.212 156 G C -0.008 174.860 174.900 -0.055 0.000 1.142 156 G CA -0.121 44.931 45.100 -0.081 0.000 0.789 156 G HN 0.191 nan 8.290 nan 0.000 0.535 157 D N 0.247 120.631 120.400 -0.027 0.000 2.472 157 D HA 0.115 4.755 4.640 -0.001 0.000 0.237 157 D C 0.659 176.937 176.300 -0.037 0.000 1.141 157 D CA 0.089 54.065 54.000 -0.039 0.000 0.875 157 D CB 1.200 41.984 40.800 -0.027 0.000 1.192 157 D HN 0.056 nan 8.370 nan 0.000 0.450 158 I N 1.830 122.373 120.570 -0.045 0.000 2.588 158 I HA -0.060 4.109 4.170 -0.001 0.000 0.283 158 I C 0.839 176.941 176.117 -0.026 0.000 1.119 158 I CA -0.074 61.209 61.300 -0.029 0.000 1.419 158 I CB 0.587 38.569 38.000 -0.030 0.000 1.394 158 I HN 0.195 nan 8.210 nan 0.000 0.562 159 D N 6.917 127.307 120.400 -0.016 0.000 2.338 159 D HA 0.032 4.672 4.640 -0.001 0.000 0.255 159 D C 0.839 177.126 176.300 -0.022 0.000 1.237 159 D CA -0.235 53.756 54.000 -0.016 0.000 0.883 159 D CB 1.110 41.906 40.800 -0.007 0.000 1.087 159 D HN 0.313 nan 8.370 nan 0.000 0.485 160 L N 4.153 125.362 121.223 -0.024 0.000 2.201 160 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 160 L C 2.176 179.033 176.870 -0.021 0.000 1.105 160 L CA 1.159 55.986 54.840 -0.022 0.000 0.775 160 L CB -0.734 41.312 42.059 -0.022 0.000 0.913 160 L HN 0.517 nan 8.230 nan 0.000 0.440 161 K N 0.210 120.597 120.400 -0.022 0.000 2.057 161 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 161 K C 2.090 178.669 176.600 -0.034 0.000 1.050 161 K CA 1.170 57.443 56.287 -0.023 0.000 0.935 161 K CB 0.196 32.684 32.500 -0.020 0.000 0.715 161 K HN 0.202 nan 8.250 nan 0.000 0.439 162 K N 0.426 120.804 120.400 -0.036 0.000 2.057 162 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 162 K C 2.042 178.603 176.600 -0.065 0.000 1.050 162 K CA 1.012 57.269 56.287 -0.050 0.000 0.935 162 K CB -0.185 32.289 32.500 -0.044 0.000 0.715 162 K HN 0.055 nan 8.250 nan 0.000 0.439 163 L N 1.833 123.023 121.223 -0.054 0.000 1.989 163 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 163 L C 2.439 179.268 176.870 -0.069 0.000 1.071 163 L CA 1.885 56.691 54.840 -0.058 0.000 0.749 163 L CB -0.774 41.266 42.059 -0.031 0.000 0.890 163 L HN 0.120 nan 8.230 nan 0.000 0.431 164 Q N 0.158 119.928 119.800 -0.050 0.000 2.061 164 Q HA -0.284 4.056 4.340 -0.001 0.000 0.204 164 Q C 2.387 178.339 176.000 -0.080 0.000 0.984 164 Q CA 2.361 58.134 55.803 -0.051 0.000 0.846 164 Q CB -0.398 28.327 28.738 -0.020 0.000 0.902 164 Q HN 0.555 nan 8.270 nan 0.000 0.421 165 K N -0.728 119.626 120.400 -0.075 0.000 2.063 165 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 165 K C 1.947 178.473 176.600 -0.124 0.000 1.048 165 K CA 1.308 57.543 56.287 -0.087 0.000 0.928 165 K CB -0.298 32.156 32.500 -0.076 0.000 0.713 165 K HN 0.307 nan 8.250 nan 0.000 0.442 166 L N 1.606 122.743 121.223 -0.143 0.000 2.046 166 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 166 L C 1.921 178.668 176.870 -0.204 0.000 1.077 166 L CA 1.566 56.288 54.840 -0.198 0.000 0.747 166 L CB -0.323 41.619 42.059 -0.195 0.000 0.896 166 L HN 0.215 nan 8.230 nan 0.000 0.432 167 I N -0.428 120.028 120.570 -0.189 0.000 2.226 167 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 167 I C 2.034 178.032 176.117 -0.198 0.000 1.100 167 I CA 1.298 62.457 61.300 -0.234 0.000 1.374 167 I CB -0.550 37.224 38.000 -0.376 0.000 1.057 167 I HN 0.272 nan 8.210 nan 0.000 0.413 168 D N 0.750 121.056 120.400 -0.156 0.000 2.097 168 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 168 D C 2.139 178.379 176.300 -0.099 0.000 0.984 168 D CA 1.323 55.258 54.000 -0.108 0.000 0.826 168 D CB -0.198 40.555 40.800 -0.078 0.000 0.973 168 D HN 0.430 nan 8.370 nan 0.000 0.460 169 E N -0.055 120.073 120.200 -0.120 0.000 2.158 169 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 169 E C 1.679 178.201 176.600 -0.130 0.000 0.982 169 E CA 0.645 56.975 56.400 -0.116 0.000 0.823 169 E CB 0.296 29.917 29.700 -0.133 0.000 0.766 169 E HN 0.075 nan 8.360 nan 0.000 0.468 170 K N -0.429 119.865 120.400 -0.177 0.000 2.370 170 K HA 0.177 4.496 4.320 -0.001 0.000 0.194 170 K C 0.589 177.141 176.600 -0.080 0.000 1.070 170 K CA 0.674 56.858 56.287 -0.171 0.000 0.998 170 K CB 1.340 33.608 32.500 -0.385 0.000 0.911 170 K HN 0.161 nan 8.250 nan 0.000 0.533 171 G N 1.078 109.823 108.800 -0.091 0.000 3.019 171 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.686 171 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.686 171 G C 0.749 175.619 174.900 -0.049 0.000 1.056 171 G CA -0.167 44.900 45.100 -0.057 0.000 0.774 171 G HN 0.178 nan 8.290 nan 0.000 0.583 172 A N 1.446 124.231 122.820 -0.059 0.000 1.940 172 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 172 A C 2.259 179.865 177.584 0.037 0.000 1.176 172 A CA 2.269 54.291 52.037 -0.026 0.000 0.631 172 A CB -0.291 18.714 19.000 0.007 0.000 0.814 172 A HN 1.478 nan 8.150 nan 0.000 0.446 173 E N -0.031 120.197 120.200 0.046 0.000 2.338 173 E HA -0.152 4.198 4.350 -0.001 0.000 0.197 173 E C 0.452 177.099 176.600 0.078 0.000 1.007 173 E CA 1.043 57.482 56.400 0.065 0.000 0.849 173 E CB -0.500 29.234 29.700 0.057 0.000 0.774 173 E HN 0.611 nan 8.360 nan 0.000 0.506 174 N N 0.609 119.360 118.700 0.085 0.000 2.280 174 N HA 0.183 4.923 4.740 -0.001 0.000 0.192 174 N C 0.013 175.632 175.510 0.182 0.000 1.109 174 N CA 0.087 53.218 53.050 0.135 0.000 0.855 174 N CB 0.745 39.334 38.487 0.170 0.000 0.974 174 N HN 0.230 nan 8.380 nan 0.000 0.482 175 I N 0.871 121.515 120.570 0.123 0.000 2.312 175 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 175 I C 1.312 177.500 176.117 0.119 0.000 1.008 175 I CA -0.470 60.899 61.300 0.115 0.000 1.226 175 I CB 1.717 39.752 38.000 0.058 0.000 1.371 175 I HN -0.093 nan 8.210 nan 0.000 0.468 176 A N 7.120 130.001 122.820 0.102 0.000 1.873 176 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 176 A C 0.446 178.256 177.584 0.377 0.000 1.186 176 A CA 1.597 53.749 52.037 0.191 0.000 0.616 176 A CB -0.150 18.936 19.000 0.145 0.000 0.823 176 A HN 0.785 nan 8.150 nan 0.000 0.442 177 Y N -4.564 115.851 120.300 0.192 0.000 2.774 177 Y HA 0.610 5.160 4.550 -0.001 0.000 0.346 177 Y C -1.159 174.854 175.900 0.189 0.000 1.222 177 Y CA -2.135 56.096 58.100 0.219 0.000 1.088 177 Y CB 0.391 39.095 38.460 0.407 0.000 1.354 177 Y HN -0.083 nan 8.280 nan 0.000 0.455 178 I N 2.101 122.868 120.570 0.327 0.000 2.342 178 I HA 0.216 4.386 4.170 -0.001 0.000 0.291 178 I C -0.156 176.219 176.117 0.429 0.000 1.010 178 I CA -0.989 60.456 61.300 0.242 0.000 1.308 178 I CB 0.910 39.011 38.000 0.169 0.000 1.400 178 I HN 0.850 nan 8.210 nan 0.000 0.488 179 C N 8.310 127.823 119.300 0.355 0.000 2.200 179 C HA 0.447 4.907 4.460 -0.001 0.000 0.328 179 C C 0.183 175.318 174.990 0.243 0.000 1.148 179 C CA -0.621 58.646 59.018 0.415 0.000 1.624 179 C CB -1.068 26.926 27.740 0.424 0.000 2.167 179 C HN 0.693 nan 8.230 nan 0.000 0.484 180 L N 6.748 128.078 121.223 0.178 0.000 2.262 180 L HA 0.663 5.002 4.340 -0.001 0.000 0.288 180 L C 0.329 177.101 176.870 -0.164 0.000 1.035 180 L CA -0.037 54.765 54.840 -0.063 0.000 0.820 180 L CB 0.910 42.822 42.059 -0.244 0.000 1.204 180 L HN 0.770 nan 8.230 nan 0.000 0.424 181 A N 5.272 128.033 122.820 -0.098 0.000 2.309 181 A HA 0.663 4.983 4.320 -0.001 0.000 0.298 181 A C -0.643 176.845 177.584 -0.160 0.000 1.165 181 A CA -0.462 51.518 52.037 -0.095 0.000 0.821 181 A CB 1.196 20.160 19.000 -0.060 0.000 1.102 181 A HN 0.659 nan 8.150 nan 0.000 0.500 182 V N 1.112 120.941 119.914 -0.141 0.000 2.531 182 V HA 0.722 4.842 4.120 -0.001 0.000 0.301 182 V C 0.323 176.379 176.094 -0.063 0.000 1.034 182 V CA -0.114 62.112 62.300 -0.123 0.000 0.865 182 V CB 0.416 32.137 31.823 -0.170 0.000 0.995 182 V HN 1.130 nan 8.190 nan 0.000 0.424 183 T N 1.694 116.218 114.554 -0.049 0.000 2.619 183 T HA 0.383 4.732 4.350 -0.001 0.000 0.330 183 T C 0.292 174.925 174.700 -0.112 0.000 1.037 183 T CA -0.260 61.801 62.100 -0.064 0.000 1.005 183 T CB 0.822 69.675 68.868 -0.025 0.000 1.084 183 T HN 0.878 nan 8.240 nan 0.000 0.521 184 V N 2.967 122.812 119.914 -0.114 0.000 2.353 184 V HA 0.180 4.300 4.120 -0.001 0.000 0.264 184 V C 1.605 177.637 176.094 -0.103 0.000 1.049 184 V CA -0.619 61.611 62.300 -0.118 0.000 0.896 184 V CB -0.026 31.727 31.823 -0.116 0.000 1.025 184 V HN 0.907 nan 8.190 nan 0.000 0.475 185 N N 5.241 123.879 118.700 -0.103 0.000 2.013 185 N HA -0.140 4.600 4.740 -0.001 0.000 0.195 185 N C 1.400 176.964 175.510 0.091 0.000 1.051 185 N CA 1.935 54.994 53.050 0.015 0.000 0.851 185 N CB -0.084 38.345 38.487 -0.096 0.000 1.044 185 N HN 0.680 nan 8.380 nan 0.000 0.422 186 L N 0.020 121.252 121.223 0.015 0.000 2.465 186 L HA 0.064 4.404 4.340 -0.001 0.000 0.224 186 L C 1.957 178.682 176.870 -0.242 0.000 1.145 186 L CA 0.642 55.449 54.840 -0.055 0.000 0.834 186 L CB -0.396 41.600 42.059 -0.106 0.000 0.944 186 L HN 0.182 nan 8.230 nan 0.000 0.451 187 A N -0.160 122.495 122.820 -0.275 0.000 2.238 187 A HA 0.310 4.629 4.320 -0.001 0.000 0.208 187 A C 1.660 178.942 177.584 -0.505 0.000 1.177 187 A CA 0.834 52.666 52.037 -0.341 0.000 0.804 187 A CB -0.210 18.628 19.000 -0.270 0.000 0.823 187 A HN 0.497 nan 8.150 nan 0.000 0.482 188 G N -2.732 105.599 108.800 -0.781 0.000 2.148 188 G HA2 0.304 4.264 3.960 -0.001 0.000 0.157 188 G HA3 0.304 4.264 3.960 -0.001 0.000 0.157 188 G C 1.114 175.838 174.900 -0.294 0.000 1.012 188 G CA 0.329 44.731 45.100 -1.164 0.000 0.677 188 G HN 2.023 nan 8.290 nan 0.000 0.506 189 G N -0.864 107.946 108.800 0.016 0.000 2.248 189 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.263 189 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.263 189 G C 0.014 174.894 174.900 -0.034 0.000 1.082 189 G CA 0.567 45.812 45.100 0.242 0.000 0.863 189 G HN 0.955 nan 8.290 nan 0.000 0.495 190 Q N 0.233 119.932 119.800 -0.168 0.000 2.243 190 Q HA 0.428 4.768 4.340 -0.001 0.000 0.252 190 Q C -1.969 173.870 176.000 -0.268 0.000 0.909 190 Q CA -1.751 53.873 55.803 -0.299 0.000 0.922 190 Q CB 2.096 30.676 28.738 -0.262 0.000 1.215 190 Q HN 0.410 nan 8.270 nan 0.000 0.427 191 P HA 0.203 nan 4.420 nan 0.000 0.276 191 P C -0.562 176.776 177.300 0.063 0.000 1.252 191 P CA -0.382 62.630 63.100 -0.146 0.000 0.802 191 P CB 0.977 32.559 31.700 -0.197 0.000 1.035 192 V N 0.954 120.927 119.914 0.099 0.000 2.513 192 V HA 0.271 4.390 4.120 -0.001 0.000 0.299 192 V C 0.821 176.878 176.094 -0.060 0.000 1.035 192 V CA -0.491 61.823 62.300 0.023 0.000 0.889 192 V CB 1.403 33.153 31.823 -0.121 0.000 0.988 192 V HN 0.727 nan 8.190 nan 0.000 0.440 193 S N 4.092 119.577 115.700 -0.359 0.000 2.592 193 S HA 0.286 4.756 4.470 -0.001 0.000 0.271 193 S C 0.918 175.222 174.600 -0.494 0.000 1.326 193 S CA -0.410 57.289 58.200 -0.836 0.000 1.024 193 S CB 1.018 63.571 63.200 -1.078 0.000 0.921 193 S HN 0.644 nan 8.310 nan 0.000 0.527 194 M N 2.581 121.851 119.600 -0.549 0.000 2.108 194 M HA -0.024 4.456 4.480 -0.001 0.000 0.261 194 M C 2.180 178.306 176.300 -0.290 0.000 1.066 194 M CA 2.127 57.199 55.300 -0.380 0.000 1.107 194 M CB -1.413 30.870 32.600 -0.528 0.000 1.356 194 M HN 0.982 nan 8.290 nan 0.000 0.406 195 A N -0.117 122.541 122.820 -0.269 0.000 1.908 195 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 195 A C 2.171 179.620 177.584 -0.224 0.000 1.181 195 A CA 2.214 54.133 52.037 -0.196 0.000 0.627 195 A CB -1.299 17.609 19.000 -0.152 0.000 0.818 195 A HN 0.747 nan 8.150 nan 0.000 0.445 196 N N -0.774 117.784 118.700 -0.237 0.000 2.142 196 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 196 N C 1.914 177.310 175.510 -0.189 0.000 1.023 196 N CA 1.591 54.529 53.050 -0.187 0.000 0.852 196 N CB -0.187 38.197 38.487 -0.171 0.000 0.998 196 N HN 0.539 nan 8.380 nan 0.000 0.424 197 M N 0.440 119.910 119.600 -0.217 0.000 2.149 197 M HA -0.164 4.316 4.480 -0.001 0.000 0.261 197 M C 2.414 178.496 176.300 -0.363 0.000 1.064 197 M CA 1.348 56.550 55.300 -0.163 0.000 1.102 197 M CB -0.199 32.384 32.600 -0.028 0.000 1.369 197 M HN 0.145 nan 8.290 nan 0.000 0.408 198 R N 0.328 120.444 120.500 -0.640 0.000 2.073 198 R HA -0.055 4.285 4.340 -0.001 0.000 0.229 198 R C 2.179 178.266 176.300 -0.355 0.000 1.120 198 R CA 1.359 56.939 56.100 -0.866 0.000 0.967 198 R CB -0.176 29.670 30.300 -0.755 0.000 0.862 198 R HN 0.324 nan 8.270 nan 0.000 0.436 199 A N 0.414 123.095 122.820 -0.232 0.000 1.873 199 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 199 A C 2.241 179.778 177.584 -0.078 0.000 1.186 199 A CA 1.501 53.464 52.037 -0.125 0.000 0.616 199 A CB -0.631 18.308 19.000 -0.102 0.000 0.823 199 A HN 0.210 nan 8.150 nan 0.000 0.442 200 V N 0.381 120.252 119.914 -0.073 0.000 2.287 200 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 200 V C 2.710 178.815 176.094 0.018 0.000 1.053 200 V CA 2.570 64.861 62.300 -0.015 0.000 1.027 200 V CB -0.868 30.956 31.823 0.002 0.000 0.646 200 V HN 0.742 nan 8.190 nan 0.000 0.447 201 R N 0.475 120.983 120.500 0.013 0.000 2.091 201 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 201 R C 2.137 178.459 176.300 0.037 0.000 1.136 201 R CA 2.073 58.209 56.100 0.060 0.000 0.959 201 R CB -0.467 29.909 30.300 0.126 0.000 0.856 201 R HN 0.614 nan 8.270 nan 0.000 0.437 202 E N -0.249 119.951 120.200 -0.001 0.000 2.077 202 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 202 E C 1.844 178.447 176.600 0.006 0.000 0.989 202 E CA 1.308 57.707 56.400 -0.001 0.000 0.800 202 E CB -0.164 29.521 29.700 -0.025 0.000 0.746 202 E HN 0.231 nan 8.360 nan 0.000 0.452 203 L N 1.038 122.272 121.223 0.019 0.000 2.027 203 L HA -0.157 4.183 4.340 -0.001 0.000 0.206 203 L C 2.589 179.528 176.870 0.116 0.000 1.074 203 L CA 2.361 57.237 54.840 0.060 0.000 0.745 203 L CB -0.931 41.168 42.059 0.066 0.000 0.898 203 L HN 0.201 nan 8.230 nan 0.000 0.433 204 T N -3.236 111.376 114.554 0.096 0.000 2.777 204 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 204 T C 1.942 176.699 174.700 0.095 0.000 1.040 204 T CA 1.450 63.619 62.100 0.115 0.000 1.141 204 T CB -1.015 67.907 68.868 0.090 0.000 0.868 204 T HN 0.447 nan 8.240 nan 0.000 0.444 205 E N 1.916 122.149 120.200 0.055 0.000 2.085 205 E HA 0.047 4.396 4.350 -0.001 0.000 0.194 205 E C 2.442 179.043 176.600 0.002 0.000 0.994 205 E CA 1.766 58.185 56.400 0.031 0.000 0.801 205 E CB -1.358 28.358 29.700 0.026 0.000 0.743 205 E HN 0.895 nan 8.360 nan 0.000 0.453 206 A N -0.260 122.530 122.820 -0.049 0.000 2.019 206 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 206 A C 1.969 179.407 177.584 -0.242 0.000 1.164 206 A CA 1.552 53.489 52.037 -0.166 0.000 0.644 206 A CB -0.440 18.405 19.000 -0.259 0.000 0.805 206 A HN 0.656 nan 8.150 nan 0.000 0.449 207 H N -1.780 117.300 119.070 0.017 0.000 2.652 207 H HA 0.265 4.820 4.556 -0.001 0.000 0.274 207 H C 1.563 176.908 175.328 0.028 0.000 1.021 207 H CA 0.491 56.550 56.048 0.019 0.000 1.187 207 H CB 0.243 30.014 29.762 0.016 0.000 1.505 207 H HN 0.593 nan 8.280 nan 0.000 0.530 208 G N 1.715 110.582 108.800 0.112 0.000 2.153 208 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.252 208 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.252 208 G C 0.200 175.158 174.900 0.097 0.000 0.994 208 G CA 0.232 45.384 45.100 0.087 0.000 0.698 208 G HN 0.328 nan 8.290 nan 0.000 0.521 209 I N 0.455 121.091 120.570 0.110 0.000 2.396 209 I HA 0.318 4.487 4.170 -0.001 0.000 0.292 209 I C 0.865 177.030 176.117 0.080 0.000 0.999 209 I CA -0.608 60.757 61.300 0.110 0.000 1.310 209 I CB 1.092 39.159 38.000 0.112 0.000 1.404 209 I HN -0.051 nan 8.210 nan 0.000 0.496 210 K N 4.439 124.890 120.400 0.085 0.000 2.154 210 K HA 0.554 4.874 4.320 -0.001 0.000 0.264 210 K C -0.966 175.604 176.600 -0.051 0.000 1.008 210 K CA -0.532 55.724 56.287 -0.050 0.000 0.937 210 K CB 1.529 33.993 32.500 -0.060 0.000 1.002 210 K HN 0.302 nan 8.250 nan 0.000 0.469 211 V N 3.705 123.458 119.914 -0.269 0.000 2.525 211 V HA 0.368 4.488 4.120 -0.001 0.000 0.299 211 V C -1.225 174.698 176.094 -0.285 0.000 1.034 211 V CA -0.815 61.453 62.300 -0.054 0.000 0.863 211 V CB 0.754 32.642 31.823 0.108 0.000 0.999 211 V HN 0.534 nan 8.190 nan 0.000 0.423 212 F N 3.874 123.989 119.950 0.276 0.000 2.482 212 F HA 0.658 5.184 4.527 -0.001 0.000 0.331 212 F C -0.270 175.772 175.800 0.403 0.000 1.115 212 F CA -0.813 57.297 58.000 0.183 0.000 0.955 212 F CB 1.546 40.492 39.000 -0.091 0.000 1.136 212 F HN 0.328 nan 8.300 nan 0.000 0.452 213 Y N 1.394 121.881 120.300 0.312 0.000 2.320 213 Y HA 0.201 4.750 4.550 -0.001 0.000 0.324 213 Y C 0.348 176.381 175.900 0.222 0.000 1.190 213 Y CA -1.385 56.881 58.100 0.276 0.000 1.215 213 Y CB 0.713 39.401 38.460 0.381 0.000 1.221 213 Y HN 0.413 nan 8.280 nan 0.000 0.486 214 D N 1.886 122.446 120.400 0.268 0.000 2.380 214 D HA 0.327 4.967 4.640 -0.001 0.000 0.230 214 D C 0.231 176.619 176.300 0.147 0.000 1.154 214 D CA -0.058 54.029 54.000 0.145 0.000 0.859 214 D CB 1.110 41.940 40.800 0.049 0.000 1.045 214 D HN 0.649 nan 8.370 nan 0.000 0.495 215 A N 3.015 125.954 122.820 0.199 0.000 2.251 215 A HA -0.021 4.298 4.320 -0.001 0.000 0.209 215 A C 1.977 179.659 177.584 0.163 0.000 1.187 215 A CA 0.814 53.034 52.037 0.305 0.000 0.823 215 A CB -0.469 18.759 19.000 0.379 0.000 0.846 215 A HN 0.640 nan 8.150 nan 0.000 0.486 216 T N -1.284 113.287 114.554 0.029 0.000 2.737 216 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 216 T C 1.288 175.995 174.700 0.012 0.000 1.040 216 T CA 1.528 63.614 62.100 -0.023 0.000 1.142 216 T CB -0.299 68.501 68.868 -0.114 0.000 0.861 216 T HN 0.502 nan 8.240 nan 0.000 0.456 217 R N 0.464 120.963 120.500 -0.001 0.000 2.816 217 R HA 0.347 4.687 4.340 -0.001 0.000 0.382 217 R C 1.892 178.243 176.300 0.085 0.000 1.140 217 R CA 0.121 56.237 56.100 0.027 0.000 1.050 217 R CB -0.344 29.915 30.300 -0.067 0.000 1.396 217 R HN 0.648 nan 8.270 nan 0.000 0.583 218 C N -2.472 116.909 119.300 0.136 0.000 2.432 218 C HA 0.025 4.485 4.460 -0.001 0.000 0.282 218 C C 2.067 177.150 174.990 0.155 0.000 1.388 218 C CA -0.115 58.975 59.018 0.120 0.000 1.777 218 C CB -0.716 27.125 27.740 0.168 0.000 1.882 218 C HN 0.246 nan 8.230 nan 0.000 0.520 219 V N 1.204 121.245 119.914 0.213 0.000 2.446 219 V HA -0.119 4.001 4.120 -0.001 0.000 0.244 219 V C 2.759 178.980 176.094 0.210 0.000 1.039 219 V CA 2.064 64.505 62.300 0.235 0.000 1.045 219 V CB -0.864 31.128 31.823 0.282 0.000 0.681 219 V HN 0.522 nan 8.190 nan 0.000 0.459 220 E N 0.699 121.012 120.200 0.189 0.000 2.070 220 E HA -0.317 4.033 4.350 -0.001 0.000 0.197 220 E C 2.079 178.874 176.600 0.325 0.000 1.004 220 E CA 1.919 58.438 56.400 0.199 0.000 0.805 220 E CB -0.303 29.523 29.700 0.210 0.000 0.744 220 E HN 0.662 nan 8.360 nan 0.000 0.451 221 N N 0.100 118.970 118.700 0.284 0.000 2.120 221 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 221 N C 1.690 177.348 175.510 0.246 0.000 1.024 221 N CA 1.434 54.657 53.050 0.290 0.000 0.852 221 N CB -0.055 38.500 38.487 0.114 0.000 1.003 221 N HN 0.160 nan 8.380 nan 0.000 0.424 222 A N -0.594 122.327 122.820 0.169 0.000 1.933 222 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 222 A C 2.068 179.740 177.584 0.147 0.000 1.175 222 A CA 1.247 53.361 52.037 0.128 0.000 0.628 222 A CB -1.137 17.949 19.000 0.143 0.000 0.814 222 A HN 0.619 nan 8.150 nan 0.000 0.444 223 Y N -0.393 119.954 120.300 0.078 0.000 2.128 223 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 223 Y C 1.890 177.774 175.900 -0.027 0.000 1.154 223 Y CA 1.967 60.059 58.100 -0.014 0.000 1.149 223 Y CB -0.570 37.771 38.460 -0.199 0.000 0.976 223 Y HN 0.275 nan 8.280 nan 0.000 0.505 224 F N -0.026 119.908 119.950 -0.025 0.000 2.161 224 F HA -0.250 4.277 4.527 -0.001 0.000 0.300 224 F C 2.343 178.140 175.800 -0.004 0.000 1.089 224 F CA 1.709 59.652 58.000 -0.095 0.000 1.282 224 F CB -0.734 38.239 39.000 -0.045 0.000 1.010 224 F HN 0.064 nan 8.300 nan 0.000 0.485 225 I N -0.198 120.522 120.570 0.250 0.000 2.142 225 I HA -0.324 3.845 4.170 -0.001 0.000 0.240 225 I C 2.546 178.707 176.117 0.073 0.000 1.078 225 I CA 1.450 62.832 61.300 0.137 0.000 1.343 225 I CB -0.506 37.397 38.000 -0.162 0.000 1.046 225 I HN 0.059 nan 8.210 nan 0.000 0.405 226 K N 0.906 121.313 120.400 0.011 0.000 2.074 226 K HA -0.281 4.039 4.320 -0.001 0.000 0.209 226 K C 2.122 178.700 176.600 -0.036 0.000 1.048 226 K CA 1.939 58.245 56.287 0.031 0.000 0.926 226 K CB -0.088 32.426 32.500 0.023 0.000 0.713 226 K HN 0.301 nan 8.250 nan 0.000 0.444 227 E N -0.309 119.755 120.200 -0.227 0.000 2.107 227 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 227 E C 1.452 178.048 176.600 -0.007 0.000 0.982 227 E CA 1.073 57.353 56.400 -0.201 0.000 0.809 227 E CB 0.309 29.723 29.700 -0.475 0.000 0.756 227 E HN 0.395 nan 8.360 nan 0.000 0.459 228 Q N -0.685 119.169 119.800 0.090 0.000 2.210 228 Q HA 0.144 4.484 4.340 -0.001 0.000 0.252 228 Q C -0.260 175.922 176.000 0.303 0.000 0.811 228 Q CA -0.147 55.760 55.803 0.174 0.000 0.953 228 Q CB 1.192 29.993 28.738 0.106 0.000 1.136 228 Q HN 0.045 nan 8.270 nan 0.000 0.491 229 E N 1.766 122.161 120.200 0.326 0.000 2.174 229 E HA 0.129 4.478 4.350 -0.001 0.000 0.282 229 E C -0.883 175.896 176.600 0.298 0.000 0.992 229 E CA -0.293 56.264 56.400 0.262 0.000 0.803 229 E CB 0.960 30.662 29.700 0.004 0.000 1.090 229 E HN -0.028 nan 8.360 nan 0.000 0.396 230 Q N 2.534 122.460 119.800 0.210 0.000 2.300 230 Q HA 0.187 4.527 4.340 -0.001 0.000 0.280 230 Q C 0.718 176.791 176.000 0.122 0.000 1.033 230 Q CA 1.661 57.547 55.803 0.138 0.000 0.903 230 Q CB 0.534 29.320 28.738 0.081 0.000 1.195 230 Q HN 0.866 nan 8.270 nan 0.000 0.386 231 G N 2.673 111.475 108.800 0.004 0.000 2.213 231 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.236 231 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.236 231 G C 0.206 174.859 174.900 -0.411 0.000 0.991 231 G CA 0.168 45.137 45.100 -0.218 0.000 0.629 231 G HN 0.638 nan 8.290 nan 0.000 0.517 232 F N 1.704 121.654 119.950 -0.001 0.000 2.678 232 F HA 0.231 4.758 4.527 -0.001 0.000 0.305 232 F C 2.215 178.010 175.800 -0.009 0.000 1.090 232 F CA 0.592 58.592 58.000 0.001 0.000 1.272 232 F CB 0.413 39.419 39.000 0.011 0.000 1.060 232 F HN 0.249 nan 8.300 nan 0.000 0.576 233 E N 1.041 121.294 120.200 0.088 0.000 2.265 233 E HA -0.245 4.105 4.350 -0.001 0.000 0.196 233 E C 0.706 177.301 176.600 -0.008 0.000 0.996 233 E CA 1.791 58.215 56.400 0.040 0.000 0.832 233 E CB -1.035 28.678 29.700 0.021 0.000 0.756 233 E HN 0.696 nan 8.360 nan 0.000 0.491 234 N N 0.040 118.730 118.700 -0.016 0.000 2.299 234 N HA 0.044 4.784 4.740 -0.001 0.000 0.187 234 N C 0.302 175.799 175.510 -0.021 0.000 1.099 234 N CA -0.337 52.691 53.050 -0.037 0.000 0.867 234 N CB 0.246 38.703 38.487 -0.050 0.000 0.974 234 N HN -0.110 nan 8.380 nan 0.000 0.477 235 K N 1.096 121.510 120.400 0.022 0.000 2.098 235 K HA 0.240 4.560 4.320 -0.001 0.000 0.261 235 K C 0.028 176.670 176.600 0.069 0.000 0.987 235 K CA -0.732 55.590 56.287 0.057 0.000 0.916 235 K CB 1.386 33.967 32.500 0.136 0.000 1.039 235 K HN 0.218 nan 8.250 nan 0.000 0.455 236 S N 1.918 117.663 115.700 0.075 0.000 2.603 236 S HA 0.143 4.613 4.470 -0.001 0.000 0.268 236 S C 1.449 176.140 174.600 0.152 0.000 1.317 236 S CA -0.707 57.550 58.200 0.094 0.000 1.012 236 S CB 0.460 63.712 63.200 0.087 0.000 0.926 236 S HN 0.440 nan 8.310 nan 0.000 0.539 237 I N 1.433 122.124 120.570 0.202 0.000 2.194 237 I HA -0.218 3.951 4.170 -0.001 0.000 0.246 237 I C 2.800 179.043 176.117 0.210 0.000 1.093 237 I CA 2.007 63.447 61.300 0.234 0.000 1.355 237 I CB -2.263 35.914 38.000 0.294 0.000 1.046 237 I HN 0.887 nan 8.210 nan 0.000 0.413 238 A N 0.404 123.340 122.820 0.194 0.000 1.898 238 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 238 A C 2.262 179.958 177.584 0.186 0.000 1.181 238 A CA 1.480 53.634 52.037 0.195 0.000 0.620 238 A CB -0.617 18.476 19.000 0.156 0.000 0.819 238 A HN 0.461 nan 8.150 nan 0.000 0.442 239 E N -0.299 119.988 120.200 0.145 0.000 2.085 239 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 239 E C 1.864 178.569 176.600 0.174 0.000 0.994 239 E CA 1.342 57.822 56.400 0.133 0.000 0.801 239 E CB -0.324 29.436 29.700 0.100 0.000 0.743 239 E HN 0.711 nan 8.360 nan 0.000 0.453 240 I N 0.418 121.096 120.570 0.179 0.000 2.142 240 I HA -0.283 3.887 4.170 -0.001 0.000 0.240 240 I C 2.369 178.547 176.117 0.102 0.000 1.078 240 I CA 0.861 62.254 61.300 0.155 0.000 1.343 240 I CB -0.322 37.757 38.000 0.131 0.000 1.046 240 I HN -0.006 nan 8.210 nan 0.000 0.405 241 V N 0.423 120.419 119.914 0.137 0.000 2.282 241 V HA -0.385 3.735 4.120 -0.001 0.000 0.249 241 V C 2.488 178.669 176.094 0.146 0.000 1.057 241 V CA 2.573 64.951 62.300 0.130 0.000 1.032 241 V CB -0.968 31.022 31.823 0.278 0.000 0.645 241 V HN 0.501 nan 8.190 nan 0.000 0.447 242 H N -0.219 118.919 119.070 0.112 0.000 2.357 242 H HA -0.169 4.387 4.556 -0.001 0.000 0.301 242 H C 2.400 177.696 175.328 -0.053 0.000 1.082 242 H CA 2.035 58.121 56.048 0.064 0.000 1.342 242 H CB 0.085 29.874 29.762 0.044 0.000 1.389 242 H HN 0.529 nan 8.280 nan 0.000 0.511 243 E N -0.082 120.174 120.200 0.095 0.000 2.077 243 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 243 E C 2.124 178.606 176.600 -0.196 0.000 0.989 243 E CA 1.260 57.630 56.400 -0.049 0.000 0.800 243 E CB -0.015 29.746 29.700 0.103 0.000 0.746 243 E HN 0.531 nan 8.360 nan 0.000 0.452 244 M N -0.316 119.213 119.600 -0.118 0.000 2.073 244 M HA -0.201 4.279 4.480 -0.001 0.000 0.258 244 M C 1.905 178.041 176.300 -0.274 0.000 1.070 244 M CA 1.666 56.880 55.300 -0.142 0.000 1.103 244 M CB -0.329 32.057 32.600 -0.357 0.000 1.321 244 M HN 0.140 nan 8.290 nan 0.000 0.405 245 F N 0.128 119.906 119.950 -0.285 0.000 2.502 245 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 245 F C 2.774 178.175 175.800 -0.665 0.000 1.111 245 F CA 1.179 58.846 58.000 -0.555 0.000 1.445 245 F CB -1.032 37.507 39.000 -0.769 0.000 1.081 245 F HN 0.260 nan 8.300 nan 0.000 0.558 246 S N -1.047 114.346 115.700 -0.511 0.000 2.507 246 S HA -0.206 4.263 4.470 -0.001 0.000 0.235 246 S C 1.234 175.529 174.600 -0.509 0.000 0.988 246 S CA 0.834 58.701 58.200 -0.554 0.000 0.944 246 S CB -0.909 61.920 63.200 -0.619 0.000 0.762 246 S HN 0.415 nan 8.310 nan 0.000 0.526 247 Y N 1.865 122.070 120.300 -0.158 0.000 2.493 247 Y HA 0.680 5.230 4.550 -0.001 0.000 0.275 247 Y C 0.962 176.759 175.900 -0.172 0.000 1.183 247 Y CA -0.726 57.319 58.100 -0.092 0.000 1.258 247 Y CB -0.449 38.023 38.460 0.020 0.000 1.108 247 Y HN 0.449 nan 8.280 nan 0.000 0.521 248 A N -0.613 122.076 122.820 -0.218 0.000 2.384 248 A HA 0.531 4.851 4.320 -0.001 0.000 0.312 248 A C 0.228 177.801 177.584 -0.018 0.000 1.113 248 A CA -0.599 51.279 52.037 -0.264 0.000 0.779 248 A CB 1.069 19.642 19.000 -0.713 0.000 1.307 248 A HN 0.151 nan 8.150 nan 0.000 0.436 249 D N -0.010 120.286 120.400 -0.173 0.000 2.360 249 D HA 0.346 4.986 4.640 -0.001 0.000 0.210 249 D C 0.753 176.997 176.300 -0.093 0.000 1.047 249 D CA 1.584 55.471 54.000 -0.189 0.000 0.854 249 D CB 0.918 41.416 40.800 -0.503 0.000 0.936 249 D HN 0.893 nan 8.370 nan 0.000 0.514 250 G N -0.173 108.533 108.800 -0.156 0.000 2.315 250 G HA2 0.382 4.342 3.960 -0.001 0.000 0.294 250 G HA3 0.382 4.342 3.960 -0.001 0.000 0.294 250 G C -1.476 173.231 174.900 -0.322 0.000 1.300 250 G CA -0.246 44.530 45.100 -0.539 0.000 0.843 250 G HN 0.247 nan 8.290 nan 0.000 0.527 251 C N -1.343 117.734 119.300 -0.372 0.000 3.288 251 C HA 0.956 5.415 4.460 -0.001 0.000 0.318 251 C C 0.196 175.163 174.990 -0.038 0.000 1.356 251 C CA -0.014 59.002 59.018 -0.005 0.000 1.359 251 C CB 1.161 28.968 27.740 0.111 0.000 1.688 251 C HN 1.662 nan 8.230 nan 0.000 0.467 252 T N -0.214 114.346 114.554 0.010 0.000 2.867 252 T HA 0.700 5.049 4.350 -0.001 0.000 0.282 252 T C -0.702 173.925 174.700 -0.122 0.000 1.000 252 T CA -0.257 61.799 62.100 -0.074 0.000 1.042 252 T CB 1.482 70.315 68.868 -0.059 0.000 0.973 252 T HN 1.344 nan 8.240 nan 0.000 0.465 253 M N 2.550 121.960 119.600 -0.316 0.000 2.267 253 M HA 0.518 4.998 4.480 -0.001 0.000 0.289 253 M C -0.559 175.499 176.300 -0.405 0.000 1.043 253 M CA -0.414 54.617 55.300 -0.448 0.000 0.928 253 M CB 2.425 34.399 32.600 -1.044 0.000 1.613 253 M HN 0.676 nan 8.290 nan 0.000 0.450 254 S N 3.179 118.736 115.700 -0.237 0.000 2.409 254 S HA 0.474 4.944 4.470 -0.001 0.000 0.308 254 S C 1.206 175.720 174.600 -0.143 0.000 1.080 254 S CA 0.087 58.182 58.200 -0.175 0.000 1.081 254 S CB 0.028 63.166 63.200 -0.103 0.000 1.009 254 S HN 1.018 nan 8.310 nan 0.000 0.502 255 G N 4.332 113.044 108.800 -0.147 0.000 2.470 255 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.220 255 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.220 255 G C 1.259 176.154 174.900 -0.008 0.000 1.121 255 G CA 0.403 45.477 45.100 -0.043 0.000 0.766 255 G HN 0.757 nan 8.290 nan 0.000 0.553 256 K N -0.302 120.088 120.400 -0.018 0.000 2.442 256 K HA -0.031 4.289 4.320 -0.001 0.000 0.198 256 K C 1.799 178.413 176.600 0.024 0.000 1.044 256 K CA 0.727 57.018 56.287 0.007 0.000 0.948 256 K CB 0.083 32.591 32.500 0.014 0.000 0.762 256 K HN 0.175 nan 8.250 nan 0.000 0.472 257 K N 0.407 120.819 120.400 0.019 0.000 3.623 257 K HA 0.054 4.374 4.320 -0.001 0.000 0.187 257 K C 1.256 177.899 176.600 0.073 0.000 1.136 257 K CA 0.488 56.799 56.287 0.040 0.000 1.555 257 K CB -0.290 32.213 32.500 0.005 0.000 2.144 257 K HN -0.204 nan 8.250 nan 0.000 0.483 258 D N -0.057 120.400 120.400 0.094 0.000 2.371 258 D HA -0.040 4.600 4.640 -0.001 0.000 0.221 258 D C 0.698 177.082 176.300 0.140 0.000 0.986 258 D CA 0.528 54.619 54.000 0.152 0.000 0.899 258 D CB -0.069 40.848 40.800 0.195 0.000 0.902 258 D HN 0.174 nan 8.370 nan 0.000 0.530 259 C N -0.114 119.245 119.300 0.098 0.000 2.576 259 C HA 0.211 4.671 4.460 -0.001 0.000 0.267 259 C C 1.421 176.413 174.990 0.002 0.000 1.364 259 C CA -0.268 58.788 59.018 0.063 0.000 1.723 259 C CB -1.381 26.403 27.740 0.073 0.000 1.778 259 C HN 0.419 nan 8.230 nan 0.000 0.572 260 L N -0.278 120.949 121.223 0.005 0.000 3.730 260 L HA -0.168 4.171 4.340 -0.001 0.000 0.410 260 L C 0.160 176.996 176.870 -0.057 0.000 1.234 260 L CA 0.080 54.897 54.840 -0.039 0.000 0.911 260 L CB -2.036 39.951 42.059 -0.121 0.000 1.942 260 L HN 0.423 nan 8.230 nan 0.000 0.860 261 V N -5.337 114.556 119.914 -0.036 0.000 3.158 261 V HA 0.496 4.615 4.120 -0.001 0.000 0.315 261 V C 0.816 176.894 176.094 -0.027 0.000 1.148 261 V CA -0.094 62.173 62.300 -0.055 0.000 1.042 261 V CB 1.907 33.695 31.823 -0.060 0.000 1.101 261 V HN 0.199 nan 8.190 nan 0.000 0.448 262 N N -0.206 118.473 118.700 -0.034 0.000 2.282 262 N HA 0.480 5.220 4.740 -0.001 0.000 0.185 262 N C -0.450 175.067 175.510 0.012 0.000 1.099 262 N CA 0.299 53.347 53.050 -0.003 0.000 0.878 262 N CB 0.847 39.331 38.487 -0.005 0.000 0.993 262 N HN 0.640 nan 8.380 nan 0.000 0.481 263 I N -0.935 119.636 120.570 0.002 0.000 2.882 263 I HA 0.559 4.729 4.170 -0.001 0.000 0.298 263 I C -1.366 174.761 176.117 0.016 0.000 1.462 263 I CA -0.126 61.189 61.300 0.024 0.000 1.000 263 I CB 1.855 39.883 38.000 0.045 0.000 1.340 263 I HN 0.047 nan 8.210 nan 0.000 0.462 264 G N 2.957 111.769 108.800 0.020 0.000 2.453 264 G HA2 0.615 4.575 3.960 -0.001 0.000 0.665 264 G HA3 0.615 4.575 3.960 -0.001 0.000 0.665 264 G C -0.988 173.903 174.900 -0.015 0.000 1.411 264 G CA -0.135 44.981 45.100 0.027 0.000 0.889 264 G HN 1.554 nan 8.290 nan 0.000 0.651 265 G N -0.721 108.083 108.800 0.008 0.000 2.548 265 G HA2 1.108 5.068 3.960 -0.001 0.000 0.301 265 G HA3 1.108 5.068 3.960 -0.001 0.000 0.301 265 G C -1.027 173.912 174.900 0.065 0.000 1.349 265 G CA 0.338 45.380 45.100 -0.098 0.000 0.792 265 G HN 2.109 nan 8.290 nan 0.000 0.481 266 F N -2.220 117.708 119.950 -0.037 0.000 2.741 266 F HA 0.798 5.325 4.527 -0.001 0.000 0.311 266 F C -1.887 173.889 175.800 -0.041 0.000 1.149 266 F CA -1.424 56.557 58.000 -0.032 0.000 0.930 266 F CB 1.664 40.642 39.000 -0.036 0.000 1.312 266 F HN 0.620 nan 8.300 nan 0.000 0.450 267 L N 2.029 123.386 121.223 0.222 0.000 2.333 267 L HA 0.837 5.177 4.340 -0.001 0.000 0.280 267 L C -1.293 175.647 176.870 0.116 0.000 1.004 267 L CA -0.355 54.536 54.840 0.085 0.000 0.820 267 L CB 1.418 43.476 42.059 -0.002 0.000 1.247 267 L HN 0.967 nan 8.230 nan 0.000 0.416 268 C N 6.405 125.696 119.300 -0.014 0.000 2.493 268 C HA 0.933 5.392 4.460 -0.001 0.000 0.326 268 C C -0.096 174.696 174.990 -0.329 0.000 1.200 268 C CA -0.821 58.092 59.018 -0.176 0.000 1.739 268 C CB 1.355 28.880 27.740 -0.359 0.000 2.300 268 C HN 0.918 nan 8.230 nan 0.000 0.500 269 M N 1.404 120.888 119.600 -0.192 0.000 2.603 269 M HA 0.412 4.892 4.480 -0.001 0.000 0.275 269 M C -1.327 174.999 176.300 0.044 0.000 1.226 269 M CA -0.230 55.026 55.300 -0.073 0.000 0.870 269 M CB 1.348 34.001 32.600 0.088 0.000 1.716 269 M HN 0.655 nan 8.290 nan 0.000 0.482 270 N N -0.022 118.742 118.700 0.108 0.000 2.405 270 N HA 0.034 4.774 4.740 -0.001 0.000 0.175 270 N C -0.664 174.931 175.510 0.142 0.000 1.051 270 N CA 0.106 53.206 53.050 0.083 0.000 0.899 270 N CB 0.414 38.960 38.487 0.098 0.000 1.000 270 N HN 0.731 nan 8.380 nan 0.000 0.451 271 D N 0.316 120.836 120.400 0.199 0.000 2.348 271 D HA 0.028 4.667 4.640 -0.001 0.000 0.253 271 D C 0.317 176.779 176.300 0.270 0.000 1.161 271 D CA -0.180 53.941 54.000 0.202 0.000 0.876 271 D CB 0.791 41.691 40.800 0.168 0.000 1.160 271 D HN -0.031 nan 8.370 nan 0.000 0.459 272 D N 2.858 123.410 120.400 0.253 0.000 2.117 272 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 272 D C 1.466 177.852 176.300 0.142 0.000 0.987 272 D CA 0.949 55.085 54.000 0.227 0.000 0.829 272 D CB 0.186 41.108 40.800 0.203 0.000 0.961 272 D HN 0.530 nan 8.370 nan 0.000 0.460 273 E N 0.284 120.552 120.200 0.114 0.000 2.072 273 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 273 E C 2.113 178.753 176.600 0.066 0.000 0.985 273 E CA 0.244 56.686 56.400 0.071 0.000 0.801 273 E CB -0.352 29.386 29.700 0.062 0.000 0.750 273 E HN 0.337 nan 8.360 nan 0.000 0.452 274 M N -0.045 119.615 119.600 0.100 0.000 2.149 274 M HA -0.188 4.291 4.480 -0.001 0.000 0.261 274 M C 2.109 178.472 176.300 0.106 0.000 1.064 274 M CA 1.237 56.590 55.300 0.088 0.000 1.102 274 M CB -0.132 32.535 32.600 0.111 0.000 1.369 274 M HN 0.027 nan 8.290 nan 0.000 0.408 275 F N 0.496 120.408 119.950 -0.063 0.000 2.102 275 F HA -0.184 4.342 4.527 -0.000 0.000 0.298 275 F C 2.345 178.068 175.800 -0.129 0.000 1.105 275 F CA 1.883 59.794 58.000 -0.148 0.000 1.239 275 F CB -0.938 37.793 39.000 -0.447 0.000 0.991 275 F HN 0.110 nan 8.300 nan 0.000 0.474 276 S N -0.132 115.457 115.700 -0.187 0.000 2.353 276 S HA -0.208 4.261 4.470 -0.001 0.000 0.222 276 S C 2.238 176.726 174.600 -0.186 0.000 1.035 276 S CA 1.668 59.712 58.200 -0.259 0.000 1.025 276 S CB -0.656 62.468 63.200 -0.127 0.000 0.902 276 S HN 0.461 nan 8.310 nan 0.000 0.440 277 S N 1.590 117.235 115.700 -0.092 0.000 2.382 277 S HA -0.054 4.416 4.470 -0.001 0.000 0.228 277 S C 2.217 176.775 174.600 -0.070 0.000 1.027 277 S CA 0.968 59.131 58.200 -0.062 0.000 0.991 277 S CB -0.512 62.674 63.200 -0.024 0.000 0.823 277 S HN 0.606 nan 8.310 nan 0.000 0.469 278 A N 1.780 124.558 122.820 -0.070 0.000 1.933 278 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 278 A C 2.057 179.585 177.584 -0.094 0.000 1.175 278 A CA 1.349 53.354 52.037 -0.054 0.000 0.628 278 A CB -0.392 18.613 19.000 0.008 0.000 0.814 278 A HN 0.429 nan 8.150 nan 0.000 0.444 279 K N -0.219 120.062 120.400 -0.198 0.000 2.097 279 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 279 K C 1.906 178.412 176.600 -0.156 0.000 1.049 279 K CA 1.560 57.706 56.287 -0.234 0.000 0.933 279 K CB -0.195 32.060 32.500 -0.408 0.000 0.717 279 K HN 0.640 nan 8.250 nan 0.000 0.442 280 E N 0.595 120.718 120.200 -0.129 0.000 2.085 280 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 280 E C 1.898 178.472 176.600 -0.045 0.000 0.994 280 E CA 0.887 57.238 56.400 -0.082 0.000 0.801 280 E CB -0.022 29.640 29.700 -0.063 0.000 0.743 280 E HN 0.080 nan 8.360 nan 0.000 0.453 281 L N 0.387 121.600 121.223 -0.017 0.000 2.131 281 L HA -0.063 4.276 4.340 -0.001 0.000 0.206 281 L C 2.268 179.193 176.870 0.093 0.000 1.087 281 L CA 0.946 55.823 54.840 0.063 0.000 0.767 281 L CB -0.382 41.719 42.059 0.071 0.000 0.917 281 L HN -0.003 nan 8.230 nan 0.000 0.441 282 V N -0.292 119.630 119.914 0.012 0.000 2.392 282 V HA -0.224 3.896 4.120 -0.001 0.000 0.249 282 V C 2.559 178.633 176.094 -0.034 0.000 1.059 282 V CA 1.909 64.208 62.300 -0.003 0.000 1.051 282 V CB -0.138 31.643 31.823 -0.069 0.000 0.658 282 V HN 0.427 nan 8.190 nan 0.000 0.455 283 V N -2.091 117.780 119.914 -0.071 0.000 2.626 283 V HA -0.116 4.004 4.120 -0.001 0.000 0.252 283 V C 2.195 178.244 176.094 -0.075 0.000 1.067 283 V CA 2.087 64.335 62.300 -0.086 0.000 1.081 283 V CB -0.724 31.052 31.823 -0.078 0.000 0.686 283 V HN 0.309 nan 8.190 nan 0.000 0.468 284 V N -0.373 119.485 119.914 -0.094 0.000 2.323 284 V HA -0.124 3.996 4.120 -0.001 0.000 0.244 284 V C 2.317 178.216 176.094 -0.324 0.000 1.041 284 V CA 2.391 64.540 62.300 -0.251 0.000 1.025 284 V CB -0.746 30.845 31.823 -0.387 0.000 0.656 284 V HN 0.594 nan 8.190 nan 0.000 0.451 285 Y N -1.059 119.228 120.300 -0.021 0.000 2.522 285 Y HA 0.167 4.717 4.550 -0.000 0.000 0.277 285 Y C 2.489 178.386 175.900 -0.005 0.000 1.104 285 Y CA 0.466 58.564 58.100 -0.004 0.000 1.260 285 Y CB 0.476 38.941 38.460 0.007 0.000 1.151 285 Y HN 0.152 nan 8.280 nan 0.000 0.539 286 E N -1.023 119.246 120.200 0.114 0.000 2.357 286 E HA 0.417 4.766 4.350 -0.001 0.000 0.202 286 E C 0.937 177.509 176.600 -0.046 0.000 0.855 286 E CA 1.012 57.447 56.400 0.059 0.000 1.048 286 E CB 0.893 30.623 29.700 0.049 0.000 1.037 286 E HN 0.287 nan 8.360 nan 0.000 0.499 287 G N 0.797 109.492 108.800 -0.174 0.000 2.369 287 G HA2 0.055 4.015 3.960 -0.001 0.000 0.293 287 G HA3 0.055 4.015 3.960 -0.001 0.000 0.293 287 G C -0.887 173.640 174.900 -0.623 0.000 1.301 287 G CA -0.474 44.372 45.100 -0.423 0.000 0.913 287 G HN -0.006 nan 8.290 nan 0.000 0.540 288 M N 0.797 119.840 119.600 -0.929 0.000 2.252 288 M HA 0.161 4.640 4.480 -0.001 0.000 0.329 288 M C -1.295 174.628 176.300 -0.628 0.000 1.101 288 M CA -0.880 54.049 55.300 -0.618 0.000 1.117 288 M CB 1.262 33.542 32.600 -0.534 0.000 1.563 288 M HN 0.227 nan 8.290 nan 0.000 0.445 289 P HA -0.073 nan 4.420 nan 0.000 0.223 289 P C 0.595 177.582 177.300 -0.520 0.000 1.144 289 P CA 1.156 64.050 63.100 -0.343 0.000 0.783 289 P CB 0.238 31.779 31.700 -0.265 0.000 0.771 290 S N -2.404 112.900 115.700 -0.660 0.000 2.558 290 S HA -0.001 4.469 4.470 -0.001 0.000 0.217 290 S C 1.073 175.343 174.600 -0.550 0.000 0.975 290 S CA 0.414 58.023 58.200 -0.985 0.000 0.912 290 S CB -0.495 62.322 63.200 -0.638 0.000 0.776 290 S HN 0.428 nan 8.310 nan 0.000 0.526 291 Y N -2.813 117.264 120.300 -0.371 0.000 2.450 291 Y HA 0.484 5.034 4.550 -0.001 0.000 0.279 291 Y C 1.039 176.891 175.900 -0.080 0.000 1.106 291 Y CA 0.083 58.074 58.100 -0.181 0.000 1.143 291 Y CB -0.300 38.030 38.460 -0.217 0.000 1.328 291 Y HN 0.013 nan 8.280 nan 0.000 0.553 292 G N 1.261 109.651 108.800 -0.684 0.000 2.273 292 G HA2 0.073 4.033 3.960 -0.001 0.000 0.280 292 G HA3 0.073 4.033 3.960 -0.001 0.000 0.280 292 G C 1.205 176.045 174.900 -0.101 0.000 1.047 292 G CA 0.878 45.784 45.100 -0.324 0.000 0.869 292 G HN 1.815 nan 8.290 nan 0.000 0.502 293 G N -2.121 106.652 108.800 -0.045 0.000 2.147 293 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.244 293 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.244 293 G C 0.200 175.252 174.900 0.252 0.000 1.005 293 G CA 0.603 45.836 45.100 0.221 0.000 0.713 293 G HN 1.436 nan 8.290 nan 0.000 0.515 294 L N 0.040 121.442 121.223 0.298 0.000 2.365 294 L HA 0.791 5.131 4.340 -0.001 0.000 0.273 294 L C 0.941 177.895 176.870 0.139 0.000 1.000 294 L CA -0.800 54.152 54.840 0.187 0.000 0.819 294 L CB 1.917 44.064 42.059 0.146 0.000 1.284 294 L HN 0.291 nan 8.230 nan 0.000 0.418 295 A N 1.676 124.527 122.820 0.053 0.000 2.507 295 A HA 0.326 4.646 4.320 -0.001 0.000 0.235 295 A C 1.352 178.942 177.584 0.010 0.000 1.070 295 A CA 0.517 52.552 52.037 -0.003 0.000 0.768 295 A CB 0.269 19.260 19.000 -0.014 0.000 1.011 295 A HN 0.998 nan 8.150 nan 0.000 0.502 296 G N 1.190 109.983 108.800 -0.011 0.000 2.469 296 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.219 296 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.219 296 G C 1.509 176.409 174.900 -0.001 0.000 1.150 296 G CA 1.186 46.289 45.100 0.005 0.000 0.763 296 G HN 0.980 nan 8.290 nan 0.000 0.561 297 R N 0.238 120.727 120.500 -0.018 0.000 2.127 297 R HA -0.031 4.309 4.340 -0.001 0.000 0.238 297 R C 1.698 177.959 176.300 -0.066 0.000 1.134 297 R CA 1.734 57.810 56.100 -0.040 0.000 0.975 297 R CB -0.545 29.724 30.300 -0.052 0.000 0.865 297 R HN 0.199 nan 8.270 nan 0.000 0.447 298 D N 0.998 121.369 120.400 -0.048 0.000 2.123 298 D HA -0.065 4.575 4.640 -0.001 0.000 0.200 298 D C 2.111 178.393 176.300 -0.031 0.000 0.976 298 D CA 1.312 55.282 54.000 -0.050 0.000 0.831 298 D CB -0.146 40.642 40.800 -0.020 0.000 0.974 298 D HN 0.299 nan 8.370 nan 0.000 0.469 299 M N 0.569 120.170 119.600 0.001 0.000 2.082 299 M HA -0.224 4.256 4.480 -0.001 0.000 0.258 299 M C 2.206 178.468 176.300 -0.063 0.000 1.069 299 M CA 1.410 56.705 55.300 -0.008 0.000 1.102 299 M CB -0.195 32.430 32.600 0.041 0.000 1.336 299 M HN -0.111 nan 8.290 nan 0.000 0.404 300 E N 0.554 120.731 120.200 -0.038 0.000 2.051 300 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 300 E C 1.881 178.433 176.600 -0.080 0.000 0.991 300 E CA 1.893 58.278 56.400 -0.025 0.000 0.799 300 E CB -0.219 29.495 29.700 0.023 0.000 0.748 300 E HN 0.406 nan 8.360 nan 0.000 0.449 301 A N 0.510 123.267 122.820 -0.104 0.000 1.908 301 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 301 A C 2.355 179.862 177.584 -0.128 0.000 1.181 301 A CA 1.986 53.937 52.037 -0.144 0.000 0.627 301 A CB -0.692 18.184 19.000 -0.207 0.000 0.818 301 A HN 0.480 nan 8.150 nan 0.000 0.445 302 M N -0.565 118.972 119.600 -0.106 0.000 2.132 302 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 302 M C 2.250 178.466 176.300 -0.140 0.000 1.065 302 M CA 1.530 56.783 55.300 -0.078 0.000 1.122 302 M CB -0.204 32.387 32.600 -0.014 0.000 1.365 302 M HN 0.416 nan 8.290 nan 0.000 0.411 303 A N 0.654 123.328 122.820 -0.243 0.000 1.902 303 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 303 A C 1.973 179.368 177.584 -0.315 0.000 1.181 303 A CA 1.802 53.585 52.037 -0.424 0.000 0.623 303 A CB -1.016 17.464 19.000 -0.866 0.000 0.818 303 A HN 0.616 nan 8.150 nan 0.000 0.443 304 I N -0.548 119.900 120.570 -0.203 0.000 2.252 304 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 304 I C 2.706 178.772 176.117 -0.085 0.000 1.102 304 I CA 1.059 62.311 61.300 -0.080 0.000 1.385 304 I CB -0.670 37.315 38.000 -0.025 0.000 1.064 304 I HN 0.388 nan 8.210 nan 0.000 0.414 305 G N 1.141 109.879 108.800 -0.102 0.000 2.418 305 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 305 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 305 G C 1.658 176.516 174.900 -0.070 0.000 1.158 305 G CA 0.455 45.495 45.100 -0.100 0.000 0.771 305 G HN 0.242 nan 8.290 nan 0.000 0.545 306 L N 0.519 121.711 121.223 -0.052 0.000 2.083 306 L HA 0.093 4.432 4.340 -0.001 0.000 0.209 306 L C 2.635 179.514 176.870 0.016 0.000 1.083 306 L CA 1.984 56.823 54.840 -0.001 0.000 0.752 306 L CB -0.446 41.584 42.059 -0.048 0.000 0.899 306 L HN 0.233 nan 8.230 nan 0.000 0.433 307 R N -0.705 119.782 120.500 -0.022 0.000 2.115 307 R HA -0.099 4.240 4.340 -0.001 0.000 0.226 307 R C 2.115 178.428 176.300 0.022 0.000 1.100 307 R CA 1.190 57.299 56.100 0.015 0.000 0.980 307 R CB -0.087 30.217 30.300 0.006 0.000 0.875 307 R HN 0.496 nan 8.270 nan 0.000 0.445 308 E N -0.020 120.161 120.200 -0.032 0.000 2.110 308 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 308 E C 1.781 178.325 176.600 -0.093 0.000 0.988 308 E CA 1.094 57.448 56.400 -0.077 0.000 0.804 308 E CB -0.053 29.545 29.700 -0.169 0.000 0.745 308 E HN 0.423 nan 8.360 nan 0.000 0.458 309 A N 0.919 123.699 122.820 -0.067 0.000 2.125 309 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 309 A C 1.955 179.712 177.584 0.289 0.000 1.156 309 A CA 0.951 53.038 52.037 0.085 0.000 0.671 309 A CB -0.205 18.892 19.000 0.161 0.000 0.794 309 A HN 0.133 nan 8.150 nan 0.000 0.459 310 M N -0.375 119.351 119.600 0.210 0.000 2.619 310 M HA 0.042 4.522 4.480 -0.001 0.000 0.251 310 M C 1.040 177.492 176.300 0.255 0.000 1.106 310 M CA 0.369 55.812 55.300 0.237 0.000 1.086 310 M CB -1.126 31.589 32.600 0.190 0.000 1.465 310 M HN 0.573 nan 8.290 nan 0.000 0.506 311 Q N 0.370 120.325 119.800 0.259 0.000 2.281 311 Q HA -0.097 4.243 4.340 -0.001 0.000 0.267 311 Q C 0.721 176.910 176.000 0.315 0.000 1.053 311 Q CA -0.038 55.926 55.803 0.268 0.000 0.905 311 Q CB 0.596 29.475 28.738 0.235 0.000 1.195 311 Q HN 0.320 nan 8.270 nan 0.000 0.398 312 Y N 5.057 125.469 120.300 0.185 0.000 2.069 312 Y HA -0.330 4.220 4.550 -0.001 0.000 0.278 312 Y C 1.231 177.213 175.900 0.138 0.000 1.175 312 Y CA 2.655 60.858 58.100 0.171 0.000 1.134 312 Y CB 0.274 38.824 38.460 0.149 0.000 0.965 312 Y HN 0.771 nan 8.280 nan 0.000 0.498 313 E N -0.875 119.369 120.200 0.074 0.000 2.110 313 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 313 E C 1.924 178.485 176.600 -0.065 0.000 0.988 313 E CA 1.575 57.942 56.400 -0.055 0.000 0.804 313 E CB -0.806 28.948 29.700 0.090 0.000 0.745 313 E HN 0.743 nan 8.360 nan 0.000 0.458 314 Y N 0.692 120.998 120.300 0.011 0.000 2.097 314 Y HA -0.236 4.314 4.550 -0.001 0.000 0.282 314 Y C 2.111 178.015 175.900 0.007 0.000 1.152 314 Y CA 1.495 59.644 58.100 0.083 0.000 1.136 314 Y CB -0.504 38.029 38.460 0.122 0.000 0.975 314 Y HN 0.094 nan 8.280 nan 0.000 0.498 315 I N 0.933 121.099 120.570 -0.673 0.000 2.353 315 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 315 I C 2.500 178.110 176.117 -0.845 0.000 1.119 315 I CA 1.647 62.471 61.300 -0.794 0.000 1.417 315 I CB -0.813 37.044 38.000 -0.239 0.000 1.078 315 I HN 0.510 nan 8.210 nan 0.000 0.421 316 E N -0.249 119.422 120.200 -0.882 0.000 2.070 316 E HA -0.360 3.990 4.350 -0.001 0.000 0.197 316 E C 2.336 178.546 176.600 -0.651 0.000 1.004 316 E CA 1.736 57.508 56.400 -1.046 0.000 0.805 316 E CB -0.462 28.737 29.700 -0.835 0.000 0.744 316 E HN 0.684 nan 8.360 nan 0.000 0.451 317 H N 0.506 119.290 119.070 -0.477 0.000 2.357 317 H HA -0.093 4.463 4.556 -0.001 0.000 0.301 317 H C 2.328 177.477 175.328 -0.299 0.000 1.082 317 H CA 1.480 57.356 56.048 -0.286 0.000 1.342 317 H CB -0.025 29.617 29.762 -0.200 0.000 1.389 317 H HN 0.036 nan 8.280 nan 0.000 0.511 318 R N 1.126 121.316 120.500 -0.516 0.000 2.094 318 R HA -0.107 4.233 4.340 -0.001 0.000 0.239 318 R C 2.405 178.457 176.300 -0.412 0.000 1.137 318 R CA 1.720 57.548 56.100 -0.453 0.000 0.943 318 R CB -0.840 29.147 30.300 -0.522 0.000 0.850 318 R HN 0.314 nan 8.270 nan 0.000 0.433 319 V N 1.491 121.112 119.914 -0.489 0.000 2.427 319 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 319 V C 2.378 178.331 176.094 -0.235 0.000 1.051 319 V CA 1.831 63.907 62.300 -0.374 0.000 1.048 319 V CB -0.381 31.061 31.823 -0.635 0.000 0.666 319 V HN 0.343 nan 8.190 nan 0.000 0.456 320 K N -0.306 119.935 120.400 -0.266 0.000 2.217 320 K HA -0.162 4.158 4.320 -0.001 0.000 0.202 320 K C 2.229 178.890 176.600 0.101 0.000 1.051 320 K CA 0.954 57.240 56.287 -0.002 0.000 0.952 320 K CB -0.080 32.457 32.500 0.061 0.000 0.736 320 K HN 0.504 nan 8.250 nan 0.000 0.453 321 Q N 0.945 120.644 119.800 -0.169 0.000 2.050 321 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 321 Q C 1.969 177.965 176.000 -0.006 0.000 0.980 321 Q CA 1.417 57.102 55.803 -0.198 0.000 0.840 321 Q CB 0.108 28.503 28.738 -0.572 0.000 0.898 321 Q HN 0.073 nan 8.270 nan 0.000 0.424 322 V N 1.106 120.998 119.914 -0.037 0.000 2.287 322 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 322 V C 2.529 178.674 176.094 0.085 0.000 1.053 322 V CA 2.325 64.640 62.300 0.025 0.000 1.027 322 V CB -0.791 31.049 31.823 0.028 0.000 0.646 322 V HN 0.412 nan 8.190 nan 0.000 0.447 323 R N -1.100 119.475 120.500 0.124 0.000 2.091 323 R HA -0.249 4.091 4.340 -0.001 0.000 0.238 323 R C 2.366 178.776 176.300 0.183 0.000 1.136 323 R CA 2.229 58.435 56.100 0.177 0.000 0.959 323 R CB -0.512 29.926 30.300 0.229 0.000 0.856 323 R HN 0.646 nan 8.270 nan 0.000 0.437 324 Y N 0.861 121.179 120.300 0.029 0.000 2.128 324 Y HA -0.290 4.260 4.550 -0.001 0.000 0.284 324 Y C 1.994 177.812 175.900 -0.136 0.000 1.154 324 Y CA 1.887 59.824 58.100 -0.272 0.000 1.149 324 Y CB -0.353 37.877 38.460 -0.383 0.000 0.976 324 Y HN 0.177 nan 8.280 nan 0.000 0.505 325 L N 0.529 121.778 121.223 0.043 0.000 2.017 325 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 325 L C 2.449 179.257 176.870 -0.103 0.000 1.073 325 L CA 2.404 57.218 54.840 -0.043 0.000 0.745 325 L CB -1.389 40.688 42.059 0.030 0.000 0.894 325 L HN 0.319 nan 8.230 nan 0.000 0.432 326 G N -1.161 107.614 108.800 -0.041 0.000 2.418 326 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 326 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 326 G C 1.266 176.129 174.900 -0.062 0.000 1.158 326 G CA 0.850 45.932 45.100 -0.029 0.000 0.771 326 G HN 0.448 nan 8.290 nan 0.000 0.545 327 D N 0.616 120.971 120.400 -0.074 0.000 2.123 327 D HA -0.062 4.578 4.640 -0.001 0.000 0.196 327 D C 2.433 178.632 176.300 -0.168 0.000 0.992 327 D CA 0.871 54.822 54.000 -0.083 0.000 0.833 327 D CB -0.132 40.664 40.800 -0.007 0.000 0.954 327 D HN 0.293 nan 8.370 nan 0.000 0.455 328 K N 0.141 120.359 120.400 -0.304 0.000 2.057 328 K HA -0.016 4.304 4.320 -0.001 0.000 0.206 328 K C 2.375 178.876 176.600 -0.165 0.000 1.050 328 K CA 0.373 56.489 56.287 -0.286 0.000 0.935 328 K CB -0.130 32.129 32.500 -0.403 0.000 0.715 328 K HN 0.141 nan 8.250 nan 0.000 0.439 329 L N 1.220 122.357 121.223 -0.142 0.000 1.989 329 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 329 L C 2.508 179.305 176.870 -0.123 0.000 1.071 329 L CA 1.435 56.207 54.840 -0.113 0.000 0.749 329 L CB -0.418 41.590 42.059 -0.085 0.000 0.890 329 L HN 0.142 nan 8.230 nan 0.000 0.431 330 K N 0.016 120.357 120.400 -0.099 0.000 2.020 330 K HA -0.226 4.093 4.320 -0.001 0.000 0.212 330 K C 2.173 178.725 176.600 -0.080 0.000 1.050 330 K CA 1.626 57.863 56.287 -0.084 0.000 0.929 330 K CB -0.362 32.107 32.500 -0.052 0.000 0.714 330 K HN 0.316 nan 8.250 nan 0.000 0.443 331 A N 1.141 123.916 122.820 -0.075 0.000 1.986 331 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 331 A C 2.087 179.637 177.584 -0.057 0.000 1.171 331 A CA 2.084 54.086 52.037 -0.059 0.000 0.640 331 A CB -0.432 18.530 19.000 -0.063 0.000 0.811 331 A HN 0.388 nan 8.150 nan 0.000 0.451 332 A N -2.168 120.607 122.820 -0.075 0.000 2.307 332 A HA 0.449 4.768 4.320 -0.001 0.000 0.218 332 A C 1.673 179.207 177.584 -0.084 0.000 1.228 332 A CA 1.031 53.031 52.037 -0.062 0.000 0.857 332 A CB -0.858 18.107 19.000 -0.059 0.000 0.897 332 A HN 1.907 nan 8.150 nan 0.000 0.495 333 G N -1.199 107.533 108.800 -0.113 0.000 2.143 333 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.249 333 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.249 333 G C 0.211 174.895 174.900 -0.359 0.000 0.981 333 G CA 0.152 45.172 45.100 -0.133 0.000 0.665 333 G HN 0.755 nan 8.290 nan 0.000 0.528 334 V N 3.072 122.694 119.914 -0.485 0.000 2.521 334 V HA 0.351 4.471 4.120 -0.001 0.000 0.286 334 V C -1.057 174.818 176.094 -0.364 0.000 1.034 334 V CA -0.766 61.092 62.300 -0.736 0.000 1.045 334 V CB 1.120 32.661 31.823 -0.471 0.000 0.974 334 V HN 0.289 nan 8.190 nan 0.000 0.480 335 P HA 0.369 nan 4.420 nan 0.000 0.282 335 P C -0.687 176.619 177.300 0.010 0.000 1.274 335 P CA 0.065 63.117 63.100 -0.079 0.000 0.770 335 P CB 0.738 32.436 31.700 -0.003 0.000 0.867 336 I N 0.175 120.749 120.570 0.006 0.000 3.042 336 I HA 0.537 4.707 4.170 -0.001 0.000 0.310 336 I C -0.448 175.688 176.117 0.032 0.000 1.117 336 I CA -1.682 59.641 61.300 0.038 0.000 1.003 336 I CB 1.984 39.997 38.000 0.023 0.000 1.228 336 I HN -0.097 nan 8.210 nan 0.000 0.443 337 V N 2.484 122.426 119.914 0.047 0.000 2.655 337 V HA 0.181 4.301 4.120 -0.001 0.000 0.300 337 V C 0.188 176.268 176.094 -0.022 0.000 1.044 337 V CA 0.256 62.549 62.300 -0.013 0.000 1.095 337 V CB 0.422 32.194 31.823 -0.086 0.000 0.952 337 V HN 0.756 nan 8.190 nan 0.000 0.485 338 E N 6.155 126.328 120.200 -0.045 0.000 2.312 338 E HA 0.474 4.824 4.350 -0.001 0.000 0.267 338 E C -2.614 173.937 176.600 -0.082 0.000 0.894 338 E CA -1.987 54.385 56.400 -0.045 0.000 0.773 338 E CB 2.395 32.078 29.700 -0.029 0.000 1.241 338 E HN 0.426 nan 8.360 nan 0.000 0.432 339 P HA 0.032 nan 4.420 nan 0.000 0.274 339 P C -0.230 177.046 177.300 -0.041 0.000 1.256 339 P CA -0.396 62.671 63.100 -0.055 0.000 0.795 339 P CB 0.490 32.146 31.700 -0.072 0.000 1.038 340 V N 0.873 120.805 119.914 0.030 0.000 2.655 340 V HA 0.274 4.394 4.120 -0.001 0.000 0.300 340 V C 1.477 177.638 176.094 0.112 0.000 1.044 340 V CA 0.780 63.126 62.300 0.076 0.000 1.095 340 V CB 0.014 31.904 31.823 0.110 0.000 0.952 340 V HN 0.804 nan 8.190 nan 0.000 0.485 341 G N 2.834 111.703 108.800 0.115 0.000 2.510 341 G HA2 0.459 4.419 3.960 -0.001 0.000 0.280 341 G HA3 0.459 4.419 3.960 -0.001 0.000 0.280 341 G C 1.073 176.225 174.900 0.419 0.000 1.386 341 G CA -0.020 45.176 45.100 0.161 0.000 1.047 341 G HN 0.938 nan 8.290 nan 0.000 0.527 342 G N -1.375 107.744 108.800 0.533 0.000 2.464 342 G HA2 0.034 3.993 3.960 -0.001 0.000 0.217 342 G HA3 0.034 3.993 3.960 -0.001 0.000 0.217 342 G C 1.156 176.261 174.900 0.341 0.000 1.138 342 G CA 1.495 46.906 45.100 0.519 0.000 0.793 342 G HN 0.762 nan 8.290 nan 0.000 0.539 343 H N -1.626 117.544 119.070 0.166 0.000 3.360 343 H HA 0.606 5.162 4.556 -0.001 0.000 0.262 343 H C 0.340 175.716 175.328 0.080 0.000 1.149 343 H CA 0.459 56.572 56.048 0.107 0.000 1.181 343 H CB 0.127 29.953 29.762 0.107 0.000 1.564 343 H HN 0.335 nan 8.280 nan 0.000 0.565 344 A N 0.687 123.341 122.820 -0.277 0.000 2.601 344 A HA 0.550 4.870 4.320 -0.001 0.000 0.291 344 A C -1.609 175.920 177.584 -0.092 0.000 1.075 344 A CA -0.398 51.442 52.037 -0.328 0.000 0.671 344 A CB 1.583 20.132 19.000 -0.751 0.000 1.277 344 A HN 0.034 nan 8.150 nan 0.000 0.417 345 V N 0.688 120.536 119.914 -0.110 0.000 2.483 345 V HA 0.599 4.719 4.120 -0.001 0.000 0.295 345 V C -1.220 174.853 176.094 -0.036 0.000 1.035 345 V CA -0.185 62.127 62.300 0.021 0.000 0.896 345 V CB 1.130 32.945 31.823 -0.014 0.000 0.986 345 V HN 0.636 nan 8.190 nan 0.000 0.447 346 F N 4.382 124.284 119.950 -0.081 0.000 2.403 346 F HA 0.525 5.051 4.527 -0.001 0.000 0.355 346 F C 0.226 176.001 175.800 -0.041 0.000 1.119 346 F CA -0.658 57.301 58.000 -0.069 0.000 1.007 346 F CB 1.199 40.161 39.000 -0.062 0.000 1.194 346 F HN 0.222 nan 8.300 nan 0.000 0.443 347 L N 3.347 124.620 121.223 0.084 0.000 2.490 347 L HA 0.079 4.418 4.340 -0.001 0.000 0.274 347 L C 0.468 177.409 176.870 0.119 0.000 1.201 347 L CA -0.008 54.886 54.840 0.089 0.000 0.869 347 L CB 0.282 42.348 42.059 0.012 0.000 1.123 347 L HN 0.483 nan 8.230 nan 0.000 0.484 348 D N 2.590 123.075 120.400 0.141 0.000 2.422 348 D HA 0.201 4.841 4.640 -0.001 0.000 0.227 348 D C 0.799 177.199 176.300 0.166 0.000 1.190 348 D CA -0.082 53.994 54.000 0.127 0.000 0.905 348 D CB 1.612 42.471 40.800 0.098 0.000 1.034 348 D HN 0.599 nan 8.370 nan 0.000 0.507 349 A N 5.013 127.901 122.820 0.113 0.000 2.019 349 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 349 A C 2.117 179.774 177.584 0.122 0.000 1.164 349 A CA 0.960 53.057 52.037 0.099 0.000 0.644 349 A CB -0.124 18.885 19.000 0.015 0.000 0.805 349 A HN 0.595 nan 8.150 nan 0.000 0.449 350 R N -0.994 119.563 120.500 0.095 0.000 2.096 350 R HA -0.081 4.259 4.340 -0.001 0.000 0.235 350 R C 2.357 178.719 176.300 0.103 0.000 1.127 350 R CA 1.653 57.798 56.100 0.074 0.000 0.968 350 R CB -0.194 30.140 30.300 0.057 0.000 0.861 350 R HN 0.458 nan 8.270 nan 0.000 0.440 351 R N -0.850 119.733 120.500 0.138 0.000 2.090 351 R HA 0.021 4.361 4.340 -0.001 0.000 0.219 351 R C 1.892 178.328 176.300 0.227 0.000 1.100 351 R CA 0.647 56.834 56.100 0.145 0.000 0.991 351 R CB -0.245 30.123 30.300 0.114 0.000 0.893 351 R HN 0.066 nan 8.270 nan 0.000 0.443 352 F N 0.442 120.476 119.950 0.140 0.000 2.126 352 F HA -0.185 4.342 4.527 -0.001 0.000 0.299 352 F C 0.578 176.483 175.800 0.174 0.000 1.096 352 F CA 0.890 59.017 58.000 0.213 0.000 1.255 352 F CB 0.254 39.343 39.000 0.148 0.000 0.997 352 F HN -0.009 nan 8.300 nan 0.000 0.479 353 C N 0.681 120.206 119.300 0.376 0.000 3.075 353 C HA 0.265 4.725 4.460 -0.001 0.000 0.262 353 C C 1.328 176.358 174.990 0.067 0.000 1.371 353 C CA -0.957 58.214 59.018 0.255 0.000 1.594 353 C CB -0.886 26.895 27.740 0.068 0.000 1.849 353 C HN 0.384 nan 8.230 nan 0.000 0.475 354 E N 0.633 120.933 120.200 0.167 0.000 2.268 354 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 354 E C 1.515 178.144 176.600 0.048 0.000 0.995 354 E CA 1.404 57.854 56.400 0.083 0.000 0.836 354 E CB -0.028 29.726 29.700 0.090 0.000 0.763 354 E HN 0.964 nan 8.360 nan 0.000 0.491 355 H N -1.014 118.062 119.070 0.011 0.000 2.547 355 H HA 0.150 4.705 4.556 -0.001 0.000 0.272 355 H C 0.518 175.842 175.328 -0.008 0.000 0.989 355 H CA 0.039 56.084 56.048 -0.004 0.000 1.214 355 H CB 0.001 29.756 29.762 -0.011 0.000 1.389 355 H HN -0.022 nan 8.280 nan 0.000 0.577 356 L N 0.883 121.810 121.223 -0.493 0.000 2.334 356 L HA 0.350 4.690 4.340 -0.001 0.000 0.272 356 L C 0.115 176.884 176.870 -0.168 0.000 1.020 356 L CA -0.939 53.699 54.840 -0.336 0.000 0.812 356 L CB 2.119 43.931 42.059 -0.412 0.000 1.264 356 L HN 0.143 nan 8.230 nan 0.000 0.439 357 T N -0.137 114.341 114.554 -0.126 0.000 2.899 357 T HA 0.031 4.381 4.350 -0.001 0.000 0.284 357 T C 0.777 175.430 174.700 -0.078 0.000 1.004 357 T CA -0.169 61.883 62.100 -0.080 0.000 1.043 357 T CB 1.558 70.384 68.868 -0.071 0.000 1.013 357 T HN 0.640 nan 8.240 nan 0.000 0.518 358 Q N 0.671 120.453 119.800 -0.031 0.000 2.167 358 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 358 Q C 0.939 176.943 176.000 0.006 0.000 0.970 358 Q CA 1.779 57.585 55.803 0.005 0.000 0.855 358 Q CB -0.038 28.722 28.738 0.036 0.000 0.911 358 Q HN 0.675 nan 8.270 nan 0.000 0.438 359 D N 0.261 120.633 120.400 -0.047 0.000 2.351 359 D HA -0.128 4.511 4.640 -0.001 0.000 0.216 359 D C 0.492 176.457 176.300 -0.559 0.000 0.968 359 D CA 0.898 54.812 54.000 -0.142 0.000 0.899 359 D CB 0.150 40.919 40.800 -0.053 0.000 0.907 359 D HN 0.384 nan 8.370 nan 0.000 0.514 360 E N -0.167 119.772 120.200 -0.435 0.000 2.465 360 E HA 0.083 4.433 4.350 -0.001 0.000 0.195 360 E C -0.438 175.914 176.600 -0.413 0.000 1.028 360 E CA -0.321 55.771 56.400 -0.515 0.000 0.899 360 E CB 0.147 29.688 29.700 -0.266 0.000 1.032 360 E HN 0.107 nan 8.360 nan 0.000 0.468 361 F N -0.249 119.598 119.950 -0.172 0.000 2.891 361 F HA -0.176 4.351 4.527 -0.001 0.000 0.272 361 F C -1.660 174.013 175.800 -0.210 0.000 1.004 361 F CA 0.092 57.951 58.000 -0.235 0.000 0.938 361 F CB -1.640 37.131 39.000 -0.383 0.000 0.939 361 F HN 0.206 nan 8.300 nan 0.000 0.833 362 P HA -0.210 nan 4.420 nan 0.000 0.216 362 P C 1.609 178.875 177.300 -0.056 0.000 1.150 362 P CA 2.430 65.497 63.100 -0.054 0.000 0.837 362 P CB 0.111 31.777 31.700 -0.057 0.000 0.786 363 A N -0.067 122.724 122.820 -0.048 0.000 1.873 363 A HA -0.224 4.095 4.320 -0.001 0.000 0.215 363 A C 2.510 180.027 177.584 -0.112 0.000 1.186 363 A CA 1.928 53.921 52.037 -0.073 0.000 0.616 363 A CB -1.535 17.437 19.000 -0.047 0.000 0.823 363 A HN 0.108 nan 8.150 nan 0.000 0.442 364 Q N -0.024 119.682 119.800 -0.157 0.000 2.112 364 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 364 Q C 2.284 178.178 176.000 -0.177 0.000 0.987 364 Q CA 2.232 57.886 55.803 -0.249 0.000 0.858 364 Q CB -0.468 27.910 28.738 -0.601 0.000 0.905 364 Q HN 0.582 nan 8.270 nan 0.000 0.420 365 S N -1.187 114.435 115.700 -0.130 0.000 2.387 365 S HA -0.061 4.409 4.470 -0.001 0.000 0.226 365 S C 1.635 176.221 174.600 -0.023 0.000 1.026 365 S CA 0.865 59.040 58.200 -0.041 0.000 0.972 365 S CB -0.344 62.858 63.200 0.004 0.000 0.814 365 S HN 0.450 nan 8.310 nan 0.000 0.477 366 L N 2.145 123.315 121.223 -0.088 0.000 2.046 366 L HA 0.123 4.463 4.340 -0.001 0.000 0.208 366 L C 2.407 179.195 176.870 -0.138 0.000 1.077 366 L CA 2.161 56.900 54.840 -0.168 0.000 0.747 366 L CB -1.312 40.566 42.059 -0.303 0.000 0.896 366 L HN 0.294 nan 8.230 nan 0.000 0.432 367 A N -0.396 122.359 122.820 -0.108 0.000 1.940 367 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 367 A C 2.467 180.059 177.584 0.013 0.000 1.176 367 A CA 1.929 53.922 52.037 -0.074 0.000 0.631 367 A CB -1.171 17.778 19.000 -0.084 0.000 0.814 367 A HN 0.607 nan 8.150 nan 0.000 0.446 368 A N -0.545 122.308 122.820 0.054 0.000 1.858 368 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 368 A C 2.465 180.168 177.584 0.197 0.000 1.190 368 A CA 2.129 54.267 52.037 0.169 0.000 0.617 368 A CB -0.972 18.164 19.000 0.227 0.000 0.827 368 A HN 0.461 nan 8.150 nan 0.000 0.443 369 S N -0.157 115.616 115.700 0.123 0.000 2.368 369 S HA -0.121 4.349 4.470 -0.001 0.000 0.225 369 S C 1.802 176.439 174.600 0.062 0.000 1.030 369 S CA 1.450 59.708 58.200 0.097 0.000 0.999 369 S CB -0.541 62.686 63.200 0.044 0.000 0.844 369 S HN 0.512 nan 8.310 nan 0.000 0.459 370 I N 0.286 120.865 120.570 0.015 0.000 2.151 370 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 370 I C 2.292 178.450 176.117 0.068 0.000 1.080 370 I CA 1.690 62.996 61.300 0.010 0.000 1.339 370 I CB -0.409 37.569 38.000 -0.037 0.000 1.039 370 I HN 0.310 nan 8.210 nan 0.000 0.409 371 Y N 1.043 121.348 120.300 0.009 0.000 2.181 371 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 371 Y C 2.401 178.338 175.900 0.061 0.000 1.146 371 Y CA 1.620 59.740 58.100 0.032 0.000 1.164 371 Y CB -0.414 38.064 38.460 0.029 0.000 0.982 371 Y HN -0.123 nan 8.280 nan 0.000 0.515 372 V N 0.663 120.590 119.914 0.023 0.000 2.343 372 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 372 V C 2.156 178.196 176.094 -0.090 0.000 1.051 372 V CA 2.274 64.544 62.300 -0.049 0.000 1.036 372 V CB -0.487 31.414 31.823 0.130 0.000 0.654 372 V HN 0.382 nan 8.190 nan 0.000 0.451 373 E N 0.017 120.209 120.200 -0.014 0.000 2.371 373 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 373 E C 2.101 178.697 176.600 -0.007 0.000 1.012 373 E CA 1.445 57.856 56.400 0.019 0.000 0.860 373 E CB -0.017 29.735 29.700 0.085 0.000 0.811 373 E HN 0.818 nan 8.360 nan 0.000 0.502 374 T N -5.010 109.518 114.554 -0.043 0.000 2.993 374 T HA 0.307 4.657 4.350 -0.001 0.000 0.260 374 T C 1.499 176.204 174.700 0.009 0.000 0.939 374 T CA 0.663 62.766 62.100 0.005 0.000 0.886 374 T CB 0.600 69.495 68.868 0.045 0.000 1.209 374 T HN 0.137 nan 8.240 nan 0.000 0.518 375 G N 1.365 110.066 108.800 -0.166 0.000 2.166 375 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.260 375 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.260 375 G C 0.059 175.050 174.900 0.151 0.000 0.986 375 G CA 0.258 45.274 45.100 -0.140 0.000 0.683 375 G HN 0.832 nan 8.290 nan 0.000 0.527 376 V N 0.710 120.692 119.914 0.113 0.000 2.465 376 V HA 0.513 4.633 4.120 -0.001 0.000 0.279 376 V C 0.898 177.076 176.094 0.139 0.000 1.045 376 V CA -0.507 61.834 62.300 0.068 0.000 0.938 376 V CB 1.517 33.324 31.823 -0.026 0.000 0.986 376 V HN 0.497 nan 8.190 nan 0.000 0.467 377 R N 3.629 124.173 120.500 0.074 0.000 2.297 377 R HA 0.610 4.950 4.340 -0.001 0.000 0.308 377 R C -0.044 176.205 176.300 -0.085 0.000 1.029 377 R CA -0.053 56.053 56.100 0.011 0.000 0.929 377 R CB 1.132 31.404 30.300 -0.046 0.000 1.046 377 R HN 0.932 nan 8.270 nan 0.000 0.461 378 S N 3.744 119.376 115.700 -0.114 0.000 2.704 378 S HA 0.508 4.978 4.470 -0.001 0.000 0.296 378 S C -0.680 173.789 174.600 -0.219 0.000 1.138 378 S CA -1.075 57.022 58.200 -0.171 0.000 0.875 378 S CB 1.617 64.721 63.200 -0.159 0.000 1.151 378 S HN 0.663 nan 8.310 nan 0.000 0.500 379 M N 1.596 121.051 119.600 -0.242 0.000 2.456 379 M HA 0.440 4.920 4.480 -0.001 0.000 0.324 379 M C -0.552 175.660 176.300 -0.145 0.000 1.124 379 M CA -0.430 54.721 55.300 -0.249 0.000 0.959 379 M CB 1.712 34.162 32.600 -0.249 0.000 1.692 379 M HN 0.879 nan 8.290 nan 0.000 0.444 380 E N 4.088 124.253 120.200 -0.058 0.000 2.366 380 E HA 0.072 4.422 4.350 -0.001 0.000 0.266 380 E C -1.088 175.489 176.600 -0.040 0.000 1.015 380 E CA 0.461 56.841 56.400 -0.034 0.000 0.906 380 E CB 0.536 30.242 29.700 0.009 0.000 0.979 380 E HN 0.542 nan 8.360 nan 0.000 0.443 381 R N 3.208 123.691 120.500 -0.028 0.000 2.644 381 R HA 0.371 4.711 4.340 -0.001 0.000 0.271 381 R C 0.051 176.373 176.300 0.037 0.000 1.687 381 R CA -0.306 55.797 56.100 0.007 0.000 1.655 381 R CB 1.187 31.573 30.300 0.144 0.000 1.285 381 R HN 0.652 nan 8.270 nan 0.000 0.643 382 G N 0.059 108.853 108.800 -0.010 0.000 2.894 382 G HA2 0.169 4.128 3.960 -0.001 0.000 0.164 382 G HA3 0.169 4.128 3.960 -0.001 0.000 0.164 382 G C 0.422 175.319 174.900 -0.006 0.000 1.180 382 G CA -0.577 44.531 45.100 0.014 0.000 0.997 382 G HN 0.215 nan 8.290 nan 0.000 0.572 383 I N 0.604 121.163 120.570 -0.018 0.000 2.286 383 I HA -0.105 4.065 4.170 -0.001 0.000 0.248 383 I C 2.296 178.358 176.117 -0.091 0.000 1.115 383 I CA 0.993 62.273 61.300 -0.033 0.000 1.392 383 I CB -0.003 37.984 38.000 -0.022 0.000 1.065 383 I HN 0.273 nan 8.210 nan 0.000 0.418 384 I N 0.203 120.672 120.570 -0.169 0.000 2.142 384 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 384 I C 2.669 178.807 176.117 0.035 0.000 1.078 384 I CA 1.376 62.618 61.300 -0.095 0.000 1.343 384 I CB -1.715 36.218 38.000 -0.112 0.000 1.046 384 I HN 0.164 nan 8.210 nan 0.000 0.405 385 S N 1.133 116.773 115.700 -0.101 0.000 2.383 385 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 385 S C 2.179 176.697 174.600 -0.137 0.000 1.030 385 S CA 1.294 59.252 58.200 -0.403 0.000 1.002 385 S CB -0.388 62.435 63.200 -0.628 0.000 0.829 385 S HN 0.563 nan 8.310 nan 0.000 0.467 386 A N 0.999 123.808 122.820 -0.020 0.000 2.070 386 A HA 0.363 4.683 4.320 -0.001 0.000 0.220 386 A C 1.481 179.061 177.584 -0.007 0.000 1.159 386 A CA 1.251 53.244 52.037 -0.074 0.000 0.656 386 A CB -1.262 17.711 19.000 -0.046 0.000 0.800 386 A HN 0.939 nan 8.150 nan 0.000 0.453 387 G N -1.401 107.457 108.800 0.096 0.000 2.698 387 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.233 387 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.233 387 G C -0.203 174.769 174.900 0.121 0.000 1.352 387 G CA 0.023 45.199 45.100 0.127 0.000 0.879 387 G HN 0.731 nan 8.290 nan 0.000 0.567 388 R N 0.143 120.656 120.500 0.021 0.000 2.604 388 R HA 0.375 4.715 4.340 -0.001 0.000 0.287 388 R C 0.405 176.487 176.300 -0.363 0.000 0.970 388 R CA -0.889 55.123 56.100 -0.145 0.000 0.946 388 R CB 0.969 31.202 30.300 -0.111 0.000 1.127 388 R HN 0.606 nan 8.270 nan 0.000 0.473 389 N N 2.459 120.761 118.700 -0.664 0.000 2.434 389 N HA -0.090 4.650 4.740 -0.001 0.000 0.268 389 N C 0.079 175.475 175.510 -0.189 0.000 1.256 389 N CA 0.169 52.872 53.050 -0.578 0.000 0.914 389 N CB 0.604 38.826 38.487 -0.442 0.000 1.088 389 N HN 0.579 nan 8.380 nan 0.000 0.478 390 N N 3.594 122.258 118.700 -0.061 0.000 2.501 390 N HA -0.049 4.691 4.740 -0.001 0.000 0.195 390 N C 0.505 176.001 175.510 -0.024 0.000 1.213 390 N CA 0.302 53.340 53.050 -0.020 0.000 0.864 390 N CB 0.193 38.696 38.487 0.026 0.000 0.999 390 N HN 0.275 nan 8.380 nan 0.000 0.454 391 V N -0.631 119.262 119.914 -0.035 0.000 2.996 391 V HA 0.019 4.139 4.120 -0.001 0.000 0.235 391 V C 2.256 178.326 176.094 -0.040 0.000 1.205 391 V CA 1.466 63.749 62.300 -0.027 0.000 1.225 391 V CB 0.006 31.824 31.823 -0.009 0.000 0.995 391 V HN 0.558 nan 8.190 nan 0.000 0.484 392 T N -2.165 112.355 114.554 -0.057 0.000 3.035 392 T HA 0.243 4.593 4.350 -0.001 0.000 0.259 392 T C 1.696 176.347 174.700 -0.082 0.000 1.078 392 T CA 1.356 63.419 62.100 -0.062 0.000 1.132 392 T CB 0.554 69.386 68.868 -0.060 0.000 0.900 392 T HN 1.125 nan 8.240 nan 0.000 0.480 393 G N 1.328 110.063 108.800 -0.108 0.000 2.179 393 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.260 393 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.260 393 G C -0.087 174.714 174.900 -0.164 0.000 0.977 393 G CA 0.204 45.230 45.100 -0.124 0.000 0.641 393 G HN 0.628 nan 8.290 nan 0.000 0.533 394 E N 0.877 120.977 120.200 -0.167 0.000 2.349 394 E HA 0.274 4.624 4.350 -0.001 0.000 0.262 394 E C 0.352 176.834 176.600 -0.196 0.000 1.088 394 E CA -0.663 55.623 56.400 -0.191 0.000 0.899 394 E CB 0.330 29.964 29.700 -0.110 0.000 1.044 394 E HN 0.494 nan 8.360 nan 0.000 0.420 395 H N 1.147 120.205 119.070 -0.021 0.000 3.001 395 H HA 0.007 4.563 4.556 -0.001 0.000 0.334 395 H C 0.084 175.382 175.328 -0.050 0.000 1.034 395 H CA 0.579 56.625 56.048 -0.002 0.000 1.420 395 H CB -0.064 29.764 29.762 0.111 0.000 1.405 395 H HN 0.364 nan 8.280 nan 0.000 0.593 396 H N 2.246 121.380 119.070 0.106 0.000 2.972 396 H HA 0.066 4.622 4.556 -0.001 0.000 0.343 396 H C 0.578 175.938 175.328 0.055 0.000 1.054 396 H CA 0.301 56.362 56.048 0.022 0.000 1.412 396 H CB 0.630 30.333 29.762 -0.098 0.000 1.385 396 H HN 0.430 nan 8.280 nan 0.000 0.600 397 R N 4.221 124.827 120.500 0.177 0.000 2.402 397 R HA 0.225 4.565 4.340 -0.001 0.000 0.290 397 R C -2.606 173.745 176.300 0.085 0.000 1.321 397 R CA -1.874 54.298 56.100 0.119 0.000 1.283 397 R CB 0.706 31.069 30.300 0.105 0.000 1.111 397 R HN 0.500 nan 8.270 nan 0.000 0.578 398 P HA 0.130 nan 4.420 nan 0.000 0.275 398 P C -0.088 177.271 177.300 0.098 0.000 1.227 398 P CA -0.365 62.798 63.100 0.105 0.000 0.781 398 P CB 1.436 33.217 31.700 0.136 0.000 0.906 399 K N 1.088 121.554 120.400 0.109 0.000 2.147 399 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 399 K C 0.673 177.331 176.600 0.096 0.000 1.049 399 K CA 0.865 57.208 56.287 0.093 0.000 0.936 399 K CB -0.241 32.319 32.500 0.100 0.000 0.722 399 K HN 0.453 nan 8.250 nan 0.000 0.446 400 L N 2.060 123.355 121.223 0.119 0.000 2.312 400 L HA 0.143 4.482 4.340 -0.001 0.000 0.287 400 L C -0.324 176.594 176.870 0.079 0.000 1.091 400 L CA -0.410 54.477 54.840 0.078 0.000 0.846 400 L CB 0.595 42.677 42.059 0.039 0.000 1.219 400 L HN -0.012 nan 8.230 nan 0.000 0.439 401 E N 3.412 123.653 120.200 0.068 0.000 2.173 401 E HA 0.302 4.652 4.350 -0.001 0.000 0.249 401 E C -0.536 176.103 176.600 0.065 0.000 0.923 401 E CA -0.467 55.968 56.400 0.058 0.000 0.754 401 E CB 0.865 30.593 29.700 0.047 0.000 1.177 401 E HN 0.551 nan 8.360 nan 0.000 0.430 402 T N -0.190 114.415 114.554 0.085 0.000 2.916 402 T HA 0.688 5.037 4.350 -0.001 0.000 0.292 402 T C -0.659 174.078 174.700 0.061 0.000 1.055 402 T CA -0.872 61.303 62.100 0.124 0.000 1.009 402 T CB 1.493 70.531 68.868 0.283 0.000 1.118 402 T HN 0.065 nan 8.240 nan 0.000 0.497 403 V N 1.796 121.711 119.914 0.001 0.000 2.448 403 V HA 0.581 4.701 4.120 -0.001 0.000 0.295 403 V C 0.084 176.049 176.094 -0.215 0.000 1.025 403 V CA -0.944 61.289 62.300 -0.111 0.000 0.859 403 V CB 1.614 33.346 31.823 -0.152 0.000 0.988 403 V HN 0.927 nan 8.190 nan 0.000 0.431 404 R N 4.694 124.984 120.500 -0.350 0.000 2.229 404 R HA 0.560 4.899 4.340 -0.001 0.000 0.332 404 R C -1.118 174.917 176.300 -0.443 0.000 0.989 404 R CA -0.609 55.095 56.100 -0.659 0.000 0.842 404 R CB 0.780 30.577 30.300 -0.839 0.000 1.119 404 R HN 0.678 nan 8.270 nan 0.000 0.456 405 L N 5.167 126.150 121.223 -0.401 0.000 2.302 405 L HA 0.282 4.621 4.340 -0.001 0.000 0.285 405 L C -0.254 176.444 176.870 -0.287 0.000 1.090 405 L CA -0.384 54.291 54.840 -0.274 0.000 0.866 405 L CB 1.166 43.109 42.059 -0.194 0.000 1.244 405 L HN 0.598 nan 8.230 nan 0.000 0.435 406 T N 2.918 117.321 114.554 -0.251 0.000 2.799 406 T HA 0.508 4.858 4.350 -0.001 0.000 0.286 406 T C 0.084 174.736 174.700 -0.080 0.000 0.973 406 T CA -0.505 61.479 62.100 -0.193 0.000 1.035 406 T CB 1.787 70.579 68.868 -0.126 0.000 0.932 406 T HN 0.123 nan 8.240 nan 0.000 0.469 407 I N 4.588 125.143 120.570 -0.025 0.000 2.328 407 I HA 0.337 4.506 4.170 -0.001 0.000 0.287 407 I C -2.424 173.766 176.117 0.121 0.000 1.012 407 I CA -3.640 57.689 61.300 0.048 0.000 1.195 407 I CB 0.503 38.522 38.000 0.031 0.000 1.350 407 I HN 0.290 nan 8.210 nan 0.000 0.464 408 P HA 0.188 nan 4.420 nan 0.000 0.269 408 P C -0.302 177.076 177.300 0.130 0.000 1.209 408 P CA -0.289 62.895 63.100 0.140 0.000 0.776 408 P CB 0.520 32.299 31.700 0.132 0.000 0.876 409 R N 2.906 123.476 120.500 0.116 0.000 2.389 409 R HA 0.242 4.581 4.340 -0.001 0.000 0.295 409 R C 0.665 177.019 176.300 0.089 0.000 1.075 409 R CA -0.227 55.964 56.100 0.151 0.000 1.005 409 R CB 0.069 30.493 30.300 0.207 0.000 0.987 409 R HN 0.451 nan 8.270 nan 0.000 0.452 410 R N 0.502 121.086 120.500 0.141 0.000 3.878 410 R HA -0.192 4.148 4.340 -0.001 0.000 0.330 410 R C 0.322 176.578 176.300 -0.074 0.000 1.186 410 R CA 0.494 56.587 56.100 -0.012 0.000 0.885 410 R CB -2.135 27.944 30.300 -0.368 0.000 1.377 410 R HN 0.455 nan 8.270 nan 0.000 0.523 411 V N -1.216 118.660 119.914 -0.064 0.000 2.806 411 V HA 0.109 4.228 4.120 -0.001 0.000 0.239 411 V C 0.725 176.559 176.094 -0.433 0.000 1.113 411 V CA 1.235 63.342 62.300 -0.323 0.000 1.137 411 V CB -0.007 31.507 31.823 -0.514 0.000 0.865 411 V HN 0.157 nan 8.190 nan 0.000 0.482 412 Y N 0.708 121.064 120.300 0.094 0.000 2.568 412 Y HA 0.598 5.147 4.550 -0.001 0.000 0.327 412 Y C 0.760 176.787 175.900 0.211 0.000 1.163 412 Y CA -0.607 57.605 58.100 0.188 0.000 1.219 412 Y CB 1.107 39.608 38.460 0.067 0.000 1.308 412 Y HN 0.125 nan 8.280 nan 0.000 0.503 413 T N -3.731 111.098 114.554 0.458 0.000 2.905 413 T HA 0.291 4.641 4.350 -0.001 0.000 0.283 413 T C 0.221 174.885 174.700 -0.060 0.000 1.031 413 T CA -0.495 61.639 62.100 0.058 0.000 1.002 413 T CB 0.467 69.304 68.868 -0.051 0.000 1.200 413 T HN 0.488 nan 8.240 nan 0.000 0.560 414 Y N 0.178 120.429 120.300 -0.081 0.000 2.333 414 Y HA 0.120 4.670 4.550 -0.001 0.000 0.290 414 Y C 2.960 178.786 175.900 -0.122 0.000 1.144 414 Y CA 1.238 59.201 58.100 -0.229 0.000 1.228 414 Y CB -1.022 37.132 38.460 -0.510 0.000 0.985 414 Y HN 0.818 nan 8.280 nan 0.000 0.542 415 A N -0.278 122.547 122.820 0.007 0.000 1.902 415 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 415 A C 1.743 179.325 177.584 -0.004 0.000 1.181 415 A CA 1.940 53.958 52.037 -0.033 0.000 0.623 415 A CB -1.040 17.882 19.000 -0.129 0.000 0.818 415 A HN 0.619 nan 8.150 nan 0.000 0.443 416 H N -1.196 117.926 119.070 0.086 0.000 2.353 416 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 416 H C 2.194 177.517 175.328 -0.009 0.000 1.090 416 H CA 1.433 57.497 56.048 0.027 0.000 1.327 416 H CB -0.138 29.647 29.762 0.038 0.000 1.383 416 H HN 0.303 nan 8.280 nan 0.000 0.508 417 M N 0.641 120.332 119.600 0.152 0.000 2.108 417 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 417 M C 1.432 177.833 176.300 0.169 0.000 1.066 417 M CA 1.263 56.654 55.300 0.151 0.000 1.107 417 M CB -0.567 32.198 32.600 0.275 0.000 1.356 417 M HN 0.300 nan 8.290 nan 0.000 0.406 418 D N 0.177 120.704 120.400 0.212 0.000 2.117 418 D HA -0.088 4.552 4.640 -0.001 0.000 0.197 418 D C 2.296 178.660 176.300 0.106 0.000 0.987 418 D CA 0.993 55.093 54.000 0.166 0.000 0.829 418 D CB -0.169 40.728 40.800 0.163 0.000 0.961 418 D HN 0.156 nan 8.370 nan 0.000 0.460 419 V N 0.817 120.799 119.914 0.114 0.000 2.295 419 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 419 V C 2.683 178.828 176.094 0.085 0.000 1.049 419 V CA 1.082 63.456 62.300 0.122 0.000 1.024 419 V CB -0.453 31.484 31.823 0.190 0.000 0.648 419 V HN 0.050 nan 8.190 nan 0.000 0.447 420 V N 0.311 120.250 119.914 0.041 0.000 2.261 420 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 420 V C 2.738 178.841 176.094 0.015 0.000 1.047 420 V CA 2.075 64.374 62.300 -0.002 0.000 1.015 420 V CB -1.310 30.473 31.823 -0.066 0.000 0.642 420 V HN 0.555 nan 8.190 nan 0.000 0.446 421 A N 0.294 123.124 122.820 0.017 0.000 1.892 421 A HA -0.374 3.946 4.320 -0.001 0.000 0.218 421 A C 2.049 179.646 177.584 0.022 0.000 1.188 421 A CA 2.582 54.620 52.037 0.002 0.000 0.631 421 A CB -0.933 18.049 19.000 -0.029 0.000 0.822 421 A HN 0.654 nan 8.150 nan 0.000 0.447 422 D N -1.090 119.333 120.400 0.039 0.000 2.104 422 D HA -0.067 4.572 4.640 -0.001 0.000 0.194 422 D C 1.979 178.318 176.300 0.065 0.000 0.994 422 D CA 1.910 55.940 54.000 0.050 0.000 0.830 422 D CB -0.466 40.369 40.800 0.058 0.000 0.959 422 D HN 0.324 nan 8.370 nan 0.000 0.452 423 G N 0.310 109.151 108.800 0.070 0.000 2.422 423 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 423 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 423 G C 1.549 176.502 174.900 0.089 0.000 1.146 423 G CA 0.655 45.802 45.100 0.078 0.000 0.769 423 G HN 0.289 nan 8.290 nan 0.000 0.547 424 I N 0.750 121.369 120.570 0.082 0.000 2.286 424 I HA -0.004 4.166 4.170 -0.001 0.000 0.245 424 I C 2.753 178.978 176.117 0.180 0.000 1.104 424 I CA 0.662 62.037 61.300 0.126 0.000 1.397 424 I CB -0.871 37.184 38.000 0.092 0.000 1.072 424 I HN 0.169 nan 8.210 nan 0.000 0.417 425 I N 0.846 121.481 120.570 0.108 0.000 2.226 425 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 425 I C 2.524 178.732 176.117 0.153 0.000 1.100 425 I CA 1.377 62.740 61.300 0.104 0.000 1.374 425 I CB -0.293 37.738 38.000 0.051 0.000 1.057 425 I HN 0.107 nan 8.210 nan 0.000 0.413 426 K N 0.561 121.041 120.400 0.134 0.000 2.009 426 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 426 K C 1.965 178.666 176.600 0.169 0.000 1.049 426 K CA 1.423 57.802 56.287 0.153 0.000 0.929 426 K CB -0.546 32.039 32.500 0.142 0.000 0.714 426 K HN 0.103 nan 8.250 nan 0.000 0.440 427 L N -0.050 121.249 121.223 0.128 0.000 2.042 427 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 427 L C 2.017 178.855 176.870 -0.054 0.000 1.076 427 L CA 1.731 56.535 54.840 -0.061 0.000 0.749 427 L CB -0.713 41.383 42.059 0.062 0.000 0.893 427 L HN 0.288 nan 8.230 nan 0.000 0.432 428 Y N 0.339 120.661 120.300 0.037 0.000 2.193 428 Y HA -0.304 4.246 4.550 -0.001 0.000 0.285 428 Y C 2.464 178.249 175.900 -0.190 0.000 1.166 428 Y CA 1.979 59.925 58.100 -0.256 0.000 1.181 428 Y CB -0.312 37.914 38.460 -0.390 0.000 0.976 428 Y HN 0.385 nan 8.280 nan 0.000 0.520 429 Q N -0.240 119.524 119.800 -0.059 0.000 2.308 429 Q HA -0.206 4.134 4.340 -0.001 0.000 0.209 429 Q C 0.507 176.507 176.000 -0.001 0.000 0.985 429 Q CA 2.077 57.854 55.803 -0.043 0.000 0.881 429 Q CB -0.922 27.874 28.738 0.097 0.000 0.917 429 Q HN 0.966 nan 8.270 nan 0.000 0.443 430 H N -2.801 116.214 119.070 -0.092 0.000 2.676 430 H HA 0.339 4.895 4.556 -0.001 0.000 0.238 430 H C 0.976 176.266 175.328 -0.063 0.000 1.276 430 H CA -0.347 55.647 56.048 -0.089 0.000 0.983 430 H CB 0.085 29.817 29.762 -0.050 0.000 2.000 430 H HN 0.062 nan 8.280 nan 0.000 0.584 431 K N 1.033 121.320 120.400 -0.188 0.000 2.160 431 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 431 K C 1.064 177.601 176.600 -0.104 0.000 1.047 431 K CA 1.795 58.059 56.287 -0.040 0.000 0.930 431 K CB -0.032 32.392 32.500 -0.127 0.000 0.720 431 K HN 0.552 nan 8.250 nan 0.000 0.450 432 E N 1.305 121.336 120.200 -0.282 0.000 2.478 432 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 432 E C 0.537 176.892 176.600 -0.408 0.000 1.046 432 E CA 0.804 56.827 56.400 -0.629 0.000 0.870 432 E CB -0.122 29.305 29.700 -0.454 0.000 0.818 432 E HN 0.380 nan 8.360 nan 0.000 0.527 433 D N 1.159 121.475 120.400 -0.140 0.000 2.347 433 D HA 0.082 4.722 4.640 -0.001 0.000 0.215 433 D C 0.605 176.893 176.300 -0.021 0.000 0.976 433 D CA 0.267 54.242 54.000 -0.040 0.000 0.884 433 D CB 0.078 40.933 40.800 0.091 0.000 0.915 433 D HN 0.293 nan 8.370 nan 0.000 0.526 434 I N 1.922 122.520 120.570 0.047 0.000 2.452 434 I HA 0.079 4.248 4.170 -0.001 0.000 0.287 434 I C 0.695 176.887 176.117 0.125 0.000 1.079 434 I CA -0.128 61.225 61.300 0.088 0.000 1.387 434 I CB 0.568 38.650 38.000 0.136 0.000 1.404 434 I HN -0.363 nan 8.210 nan 0.000 0.522 435 R N 4.334 124.797 120.500 -0.062 0.000 2.457 435 R HA 0.465 4.805 4.340 -0.001 0.000 0.284 435 R C 0.411 176.715 176.300 0.007 0.000 1.024 435 R CA -0.740 55.297 56.100 -0.105 0.000 1.025 435 R CB 0.854 30.873 30.300 -0.468 0.000 1.063 435 R HN 0.771 nan 8.270 nan 0.000 0.493 436 G N 1.984 110.777 108.800 -0.011 0.000 2.484 436 G HA2 0.198 4.158 3.960 -0.001 0.000 0.235 436 G HA3 0.198 4.158 3.960 -0.001 0.000 0.235 436 G C -0.271 174.651 174.900 0.036 0.000 1.282 436 G CA -0.379 44.697 45.100 -0.041 0.000 0.857 436 G HN 0.294 nan 8.290 nan 0.000 0.571 437 L N 0.775 121.960 121.223 -0.062 0.000 2.322 437 L HA 0.660 4.999 4.340 -0.001 0.000 0.269 437 L C 0.222 177.039 176.870 -0.089 0.000 1.012 437 L CA -0.986 53.838 54.840 -0.026 0.000 0.815 437 L CB 2.224 44.242 42.059 -0.069 0.000 1.295 437 L HN 0.716 nan 8.230 nan 0.000 0.438 438 K N 0.581 121.061 120.400 0.134 0.000 2.469 438 K HA 0.533 4.852 4.320 -0.001 0.000 0.254 438 K C -1.232 175.639 176.600 0.453 0.000 0.939 438 K CA -0.818 55.593 56.287 0.207 0.000 0.812 438 K CB 1.677 34.243 32.500 0.109 0.000 1.301 438 K HN 0.029 nan 8.250 nan 0.000 0.433 439 F N 2.257 122.526 119.950 0.532 0.000 2.572 439 F HA 0.080 4.607 4.527 -0.000 0.000 0.370 439 F C 1.465 177.317 175.800 0.088 0.000 1.103 439 F CA -0.172 57.933 58.000 0.175 0.000 1.286 439 F CB 0.501 39.558 39.000 0.094 0.000 1.105 439 F HN 0.609 nan 8.300 nan 0.000 0.583 440 I N 0.580 121.287 120.570 0.228 0.000 4.139 440 I HA 0.271 4.441 4.170 -0.001 0.000 0.320 440 I C -0.789 175.435 176.117 0.178 0.000 1.290 440 I CA -0.037 61.370 61.300 0.177 0.000 1.253 440 I CB 0.550 38.639 38.000 0.147 0.000 1.122 440 I HN 0.396 nan 8.210 nan 0.000 0.421 441 Y N 2.124 122.418 120.300 -0.010 0.000 2.361 441 Y HA 0.562 5.111 4.550 -0.001 0.000 0.328 441 Y C -1.361 174.439 175.900 -0.166 0.000 1.044 441 Y CA -1.184 56.868 58.100 -0.081 0.000 1.085 441 Y CB 1.422 39.833 38.460 -0.081 0.000 1.194 441 Y HN 0.133 nan 8.280 nan 0.000 0.438 442 E N 8.501 128.146 120.200 -0.925 0.000 2.186 442 E HA 0.426 4.776 4.350 -0.001 0.000 0.255 442 E C -2.671 173.326 176.600 -1.005 0.000 0.881 442 E CA -2.420 53.336 56.400 -1.073 0.000 0.752 442 E CB 1.302 30.276 29.700 -1.210 0.000 1.176 442 E HN 0.471 nan 8.360 nan 0.000 0.421 443 P HA -0.017 nan 4.420 nan 0.000 0.267 443 P C 0.031 177.109 177.300 -0.370 0.000 1.201 443 P CA 0.099 62.882 63.100 -0.527 0.000 0.775 443 P CB 0.684 32.166 31.700 -0.363 0.000 0.854 444 K N 0.375 120.626 120.400 -0.249 0.000 2.365 444 K HA -0.064 4.256 4.320 -0.001 0.000 0.199 444 K C 0.984 177.473 176.600 -0.185 0.000 1.045 444 K CA 0.874 57.047 56.287 -0.189 0.000 0.962 444 K CB 0.052 32.481 32.500 -0.119 0.000 0.759 444 K HN 0.564 nan 8.250 nan 0.000 0.469 445 Q N -0.583 119.066 119.800 -0.253 0.000 2.575 445 Q HA 0.150 4.489 4.340 -0.001 0.000 0.290 445 Q C -0.198 175.594 176.000 -0.346 0.000 0.963 445 Q CA -0.714 54.889 55.803 -0.334 0.000 0.783 445 Q CB 0.930 29.260 28.738 -0.679 0.000 1.467 445 Q HN 0.064 nan 8.270 nan 0.000 0.402 446 L N 0.991 122.039 121.223 -0.292 0.000 3.829 446 L HA -0.326 4.014 4.340 -0.001 0.000 0.440 446 L C 1.844 178.394 176.870 -0.533 0.000 1.192 446 L CA 1.179 55.838 54.840 -0.302 0.000 0.848 446 L CB -1.244 40.683 42.059 -0.220 0.000 1.744 446 L HN 0.849 nan 8.230 nan 0.000 0.920 447 R N 0.164 120.505 120.500 -0.265 0.000 2.159 447 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 447 R C 1.999 178.166 176.300 -0.221 0.000 1.131 447 R CA 2.171 58.125 56.100 -0.244 0.000 0.982 447 R CB -0.638 29.566 30.300 -0.160 0.000 0.868 447 R HN 0.638 nan 8.270 nan 0.000 0.453 448 F N -0.778 119.050 119.950 -0.202 0.000 2.325 448 F HA 0.163 4.690 4.527 -0.000 0.000 0.299 448 F C 1.672 177.225 175.800 -0.411 0.000 1.090 448 F CA 0.079 57.961 58.000 -0.197 0.000 1.392 448 F CB -0.835 38.009 39.000 -0.260 0.000 1.053 448 F HN -0.199 nan 8.300 nan 0.000 0.521 449 F N 1.553 120.768 119.950 -1.225 0.000 2.171 449 F HA -0.137 4.390 4.527 -0.001 0.000 0.300 449 F C 2.244 177.679 175.800 -0.610 0.000 1.090 449 F CA 1.707 58.924 58.000 -1.305 0.000 1.293 449 F CB -0.274 38.101 39.000 -1.042 0.000 1.013 449 F HN 0.211 nan 8.300 nan 0.000 0.486 450 T N -3.655 110.816 114.554 -0.139 0.000 3.192 450 T HA 0.533 4.883 4.350 -0.001 0.000 0.295 450 T C 0.358 175.141 174.700 0.139 0.000 0.947 450 T CA -0.013 62.111 62.100 0.039 0.000 0.916 450 T CB -0.490 68.415 68.868 0.062 0.000 1.169 450 T HN 0.126 nan 8.240 nan 0.000 0.540 451 A N 1.926 124.764 122.820 0.030 0.000 2.466 451 A HA 0.638 4.957 4.320 -0.001 0.000 0.238 451 A C 0.268 177.797 177.584 -0.093 0.000 1.074 451 A CA -0.233 51.766 52.037 -0.064 0.000 0.774 451 A CB 0.206 19.155 19.000 -0.085 0.000 1.015 451 A HN 0.601 nan 8.150 nan 0.000 0.498 452 R N 0.024 120.421 120.500 -0.170 0.000 2.670 452 R HA 0.661 5.001 4.340 -0.001 0.000 0.289 452 R C -1.532 174.561 176.300 -0.345 0.000 0.965 452 R CA -0.324 55.707 56.100 -0.115 0.000 0.899 452 R CB 1.609 31.956 30.300 0.078 0.000 1.173 452 R HN 0.645 nan 8.270 nan 0.000 0.456 453 F N -0.380 119.684 119.950 0.190 0.000 2.639 453 F HA 0.494 5.021 4.527 -0.000 0.000 0.339 453 F C -0.055 175.856 175.800 0.185 0.000 1.071 453 F CA -0.756 57.338 58.000 0.156 0.000 0.994 453 F CB 1.619 40.663 39.000 0.074 0.000 1.341 453 F HN 0.336 nan 8.300 nan 0.000 0.498 454 D N -1.228 119.343 120.400 0.285 0.000 2.661 454 D HA 0.289 4.929 4.640 -0.001 0.000 0.228 454 D C -1.524 174.725 176.300 -0.084 0.000 1.210 454 D CA -0.586 53.475 54.000 0.102 0.000 0.826 454 D CB 1.249 42.146 40.800 0.162 0.000 1.542 454 D HN 0.199 nan 8.370 nan 0.000 0.447 455 Y N 1.123 121.362 120.300 -0.103 0.000 2.610 455 Y HA 0.176 4.726 4.550 -0.000 0.000 0.332 455 Y C 1.252 177.128 175.900 -0.041 0.000 1.201 455 Y CA 0.136 58.156 58.100 -0.133 0.000 1.465 455 Y CB 0.088 38.444 38.460 -0.173 0.000 1.283 455 Y HN 0.241 nan 8.280 nan 0.000 0.563 456 I N 0.000 120.653 120.570 0.138 0.000 2.984 456 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 456 I CA 0.000 61.337 61.300 0.062 0.000 1.566 456 I CB 0.000 38.001 38.000 0.002 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494