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 2ez2_1_B 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 0.000 176.243 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 1.903 120.462 118.700 -0.236 0.000 2.069 2 N HA -0.035 4.704 4.740 -0.002 0.000 0.191 2 N C -0.860 174.297 175.510 -0.588 0.000 1.031 2 N CA 1.653 54.370 53.050 -0.555 0.000 0.852 2 N CB -0.057 37.861 38.487 -0.948 0.000 1.018 2 N HN 0.555 nan 8.380 nan 0.000 0.423 3 Y N -0.195 120.105 120.300 0.001 0.000 2.541 3 Y HA 0.379 4.927 4.550 -0.003 0.000 0.350 3 Y C -2.301 173.609 175.900 0.017 0.000 1.075 3 Y CA -2.838 55.248 58.100 -0.023 0.000 1.302 3 Y CB 0.837 39.123 38.460 -0.290 0.000 1.094 3 Y HN -0.050 nan 8.280 nan 0.000 0.579 4 P HA 0.188 nan 4.420 nan 0.000 0.269 4 P C 0.186 177.654 177.300 0.280 0.000 1.215 4 P CA -0.046 63.162 63.100 0.181 0.000 0.780 4 P CB 1.111 32.886 31.700 0.125 0.000 0.898 5 A N 2.380 125.272 122.820 0.120 0.000 2.406 5 A HA 0.088 4.407 4.320 -0.002 0.000 0.243 5 A C 0.166 177.621 177.584 -0.215 0.000 1.082 5 A CA -0.220 51.841 52.037 0.040 0.000 0.786 5 A CB -0.526 18.455 19.000 -0.032 0.000 1.029 5 A HN 0.537 nan 8.150 nan 0.000 0.495 6 E N 1.582 121.472 120.200 -0.516 0.000 2.480 6 E HA 0.149 4.498 4.350 -0.002 0.000 0.258 6 E C -1.885 174.187 176.600 -0.881 0.000 0.984 6 E CA -0.622 55.066 56.400 -1.186 0.000 0.930 6 E CB 0.174 29.042 29.700 -1.387 0.000 0.936 6 E HN 0.371 nan 8.360 nan 0.000 0.466 7 P HA 0.093 nan 4.420 nan 0.000 0.243 7 P C -1.184 176.038 177.300 -0.129 0.000 1.668 7 P CA 0.007 62.936 63.100 -0.285 0.000 0.898 7 P CB -0.519 31.149 31.700 -0.054 0.000 1.637 8 F N -1.796 118.111 119.950 -0.072 0.000 2.773 8 F HA 0.639 5.165 4.527 -0.002 0.000 0.314 8 F C -0.613 175.160 175.800 -0.045 0.000 1.160 8 F CA -1.697 56.281 58.000 -0.038 0.000 0.920 8 F CB 0.945 39.931 39.000 -0.024 0.000 1.323 8 F HN -0.186 nan 8.300 nan 0.000 0.457 9 R N 0.870 121.513 120.500 0.238 0.000 2.923 9 R HA 0.831 5.170 4.340 -0.002 0.000 0.252 9 R C -1.331 175.100 176.300 0.218 0.000 1.130 9 R CA -0.986 55.207 56.100 0.155 0.000 1.043 9 R CB 1.851 32.188 30.300 0.063 0.000 1.205 9 R HN 0.747 nan 8.270 nan 0.000 0.495 10 I N 2.156 122.810 120.570 0.139 0.000 2.396 10 I HA 0.060 4.229 4.170 -0.002 0.000 0.289 10 I C 0.999 177.149 176.117 0.055 0.000 1.056 10 I CA -0.245 61.118 61.300 0.104 0.000 1.365 10 I CB 1.285 39.334 38.000 0.082 0.000 1.407 10 I HN 0.745 nan 8.210 nan 0.000 0.509 11 K N 4.735 125.155 120.400 0.033 0.000 2.098 11 K HA 0.047 4.365 4.320 -0.002 0.000 0.203 11 K C 0.356 176.939 176.600 -0.028 0.000 1.051 11 K CA 0.843 57.132 56.287 0.003 0.000 0.957 11 K CB 0.281 32.781 32.500 -0.000 0.000 0.738 11 K HN 0.743 nan 8.250 nan 0.000 0.447 12 S N -0.848 114.827 115.700 -0.043 0.000 2.556 12 S HA 0.596 5.065 4.470 -0.002 0.000 0.271 12 S C -0.609 173.963 174.600 -0.046 0.000 1.135 12 S CA -0.573 57.587 58.200 -0.067 0.000 0.858 12 S CB 1.371 64.487 63.200 -0.140 0.000 1.114 12 S HN 0.185 nan 8.310 nan 0.000 0.468 13 V N -1.033 118.860 119.914 -0.036 0.000 2.994 13 V HA 0.764 4.883 4.120 -0.002 0.000 0.318 13 V C -0.298 175.782 176.094 -0.023 0.000 1.085 13 V CA -0.783 61.509 62.300 -0.014 0.000 0.998 13 V CB 1.527 33.360 31.823 0.018 0.000 1.063 13 V HN 1.117 nan 8.190 nan 0.000 0.447 14 E N 1.609 121.804 120.200 -0.008 0.000 2.133 14 E HA 0.399 4.747 4.350 -0.002 0.000 0.274 14 E C -0.192 176.426 176.600 0.029 0.000 0.930 14 E CA -0.471 55.928 56.400 -0.002 0.000 0.770 14 E CB 1.474 31.166 29.700 -0.012 0.000 1.104 14 E HN 1.079 nan 8.360 nan 0.000 0.403 15 T N 1.969 116.539 114.554 0.027 0.000 2.918 15 T HA 0.345 4.694 4.350 -0.002 0.000 0.302 15 T C -0.038 174.700 174.700 0.063 0.000 1.045 15 T CA -0.360 61.765 62.100 0.042 0.000 1.114 15 T CB 0.707 69.590 68.868 0.024 0.000 0.965 15 T HN 0.297 nan 8.240 nan 0.000 0.540 16 V N 1.835 121.796 119.914 0.080 0.000 3.007 16 V HA 0.672 4.791 4.120 -0.002 0.000 0.311 16 V C 0.944 177.068 176.094 0.050 0.000 1.120 16 V CA -0.169 62.189 62.300 0.098 0.000 0.980 16 V CB 1.316 33.258 31.823 0.199 0.000 1.033 16 V HN 1.021 nan 8.190 nan 0.000 0.429 17 S N 2.400 118.126 115.700 0.043 0.000 2.414 17 S HA 0.008 4.477 4.470 -0.002 0.000 0.227 17 S C 1.188 175.771 174.600 -0.029 0.000 1.022 17 S CA 0.991 59.199 58.200 0.013 0.000 0.958 17 S CB -0.497 62.720 63.200 0.028 0.000 0.797 17 S HN 1.321 nan 8.310 nan 0.000 0.493 18 M N 0.577 120.134 119.600 -0.071 0.000 2.732 18 M HA -0.119 4.359 4.480 -0.002 0.000 0.207 18 M C -0.015 176.219 176.300 -0.109 0.000 0.513 18 M CA 0.306 55.504 55.300 -0.170 0.000 0.652 18 M CB -2.731 29.755 32.600 -0.190 0.000 2.410 18 M HN 0.733 nan 8.290 nan 0.000 0.660 19 I N 0.982 121.520 120.570 -0.053 0.000 2.775 19 I HA 0.310 4.479 4.170 -0.002 0.000 0.290 19 I C -1.154 174.929 176.117 -0.056 0.000 1.203 19 I CA -1.161 60.120 61.300 -0.033 0.000 1.433 19 I CB 0.035 38.039 38.000 0.007 0.000 1.354 19 I HN 0.037 nan 8.210 nan 0.000 0.579 20 P HA 0.110 nan 4.420 nan 0.000 0.277 20 P C 0.277 177.548 177.300 -0.048 0.000 1.271 20 P CA -0.484 62.587 63.100 -0.048 0.000 0.795 20 P CB 0.823 32.505 31.700 -0.031 0.000 1.101 21 R N 0.899 121.372 120.500 -0.046 0.000 2.103 21 R HA -0.192 4.147 4.340 -0.002 0.000 0.242 21 R C 1.718 178.008 176.300 -0.017 0.000 1.142 21 R CA 2.499 58.572 56.100 -0.045 0.000 0.960 21 R CB -0.668 29.617 30.300 -0.026 0.000 0.858 21 R HN 0.573 nan 8.270 nan 0.000 0.439 22 D N -0.233 120.166 120.400 -0.003 0.000 2.144 22 D HA -0.202 4.437 4.640 -0.002 0.000 0.199 22 D C 1.240 177.553 176.300 0.022 0.000 0.984 22 D CA 1.340 55.349 54.000 0.015 0.000 0.834 22 D CB -0.384 40.424 40.800 0.013 0.000 0.955 22 D HN 0.480 nan 8.370 nan 0.000 0.465 23 E N 0.291 120.499 120.200 0.014 0.000 2.152 23 E HA -0.026 4.322 4.350 -0.002 0.000 0.192 23 E C 2.445 179.075 176.600 0.051 0.000 0.983 23 E CA 0.268 56.684 56.400 0.026 0.000 0.818 23 E CB 0.072 29.783 29.700 0.019 0.000 0.758 23 E HN 0.270 nan 8.360 nan 0.000 0.467 24 R N 0.432 120.948 120.500 0.026 0.000 2.096 24 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 24 R C 2.431 178.819 176.300 0.147 0.000 1.127 24 R CA 0.776 56.907 56.100 0.051 0.000 0.968 24 R CB -0.361 29.785 30.300 -0.256 0.000 0.861 24 R HN 0.122 nan 8.270 nan 0.000 0.440 25 L N 1.875 123.149 121.223 0.085 0.000 2.042 25 L HA -0.195 4.143 4.340 -0.002 0.000 0.210 25 L C 1.794 178.711 176.870 0.079 0.000 1.076 25 L CA 1.861 56.770 54.840 0.116 0.000 0.749 25 L CB -0.295 41.830 42.059 0.110 0.000 0.893 25 L HN -0.007 nan 8.230 nan 0.000 0.432 26 K N -0.671 119.764 120.400 0.057 0.000 2.032 26 K HA -0.172 4.146 4.320 -0.002 0.000 0.209 26 K C 2.047 178.651 176.600 0.006 0.000 1.048 26 K CA 1.315 57.616 56.287 0.023 0.000 0.927 26 K CB -0.221 32.294 32.500 0.025 0.000 0.712 26 K HN 0.214 nan 8.250 nan 0.000 0.441 27 K N 0.809 121.244 120.400 0.058 0.000 2.063 27 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 27 K C 2.049 178.630 176.600 -0.031 0.000 1.048 27 K CA 1.344 57.656 56.287 0.042 0.000 0.928 27 K CB -0.390 32.192 32.500 0.135 0.000 0.713 27 K HN 0.107 nan 8.250 nan 0.000 0.442 28 M N 1.687 121.307 119.600 0.033 0.000 2.117 28 M HA -0.166 4.312 4.480 -0.002 0.000 0.262 28 M C 1.971 178.041 176.300 -0.383 0.000 1.065 28 M CA 1.642 56.887 55.300 -0.092 0.000 1.114 28 M CB -0.198 32.469 32.600 0.112 0.000 1.361 28 M HN 0.139 nan 8.290 nan 0.000 0.408 29 Q N -0.542 119.016 119.800 -0.402 0.000 2.084 29 Q HA -0.208 4.130 4.340 -0.002 0.000 0.202 29 Q C 1.969 177.792 176.000 -0.295 0.000 0.978 29 Q CA 1.929 57.418 55.803 -0.524 0.000 0.844 29 Q CB -0.264 28.322 28.738 -0.254 0.000 0.898 29 Q HN 0.627 nan 8.270 nan 0.000 0.426 30 E N 0.348 120.446 120.200 -0.170 0.000 2.204 30 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 30 E C 1.361 177.889 176.600 -0.120 0.000 0.990 30 E CA 0.875 57.207 56.400 -0.113 0.000 0.821 30 E CB -0.012 29.644 29.700 -0.074 0.000 0.750 30 E HN 0.300 nan 8.360 nan 0.000 0.477 31 A N 0.454 123.185 122.820 -0.148 0.000 2.302 31 A HA 0.280 4.599 4.320 -0.002 0.000 0.219 31 A C 1.521 179.059 177.584 -0.078 0.000 1.243 31 A CA 0.525 52.491 52.037 -0.117 0.000 0.856 31 A CB -0.532 18.386 19.000 -0.137 0.000 0.893 31 A HN 0.269 nan 8.150 nan 0.000 0.491 32 G N -1.204 107.524 108.800 -0.119 0.000 2.341 32 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.292 32 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.292 32 G C 0.309 175.317 174.900 0.180 0.000 1.021 32 G CA 0.416 45.514 45.100 -0.002 0.000 0.905 32 G HN 1.028 nan 8.290 nan 0.000 0.508 33 Y N -3.020 117.313 120.300 0.055 0.000 4.324 33 Y HA -0.227 4.322 4.550 -0.002 0.000 0.224 33 Y C 1.077 177.027 175.900 0.083 0.000 1.113 33 Y CA 1.073 59.186 58.100 0.022 0.000 1.887 33 Y CB -1.853 36.545 38.460 -0.104 0.000 1.602 33 Y HN 0.640 nan 8.280 nan 0.000 0.654 34 N N 0.585 119.424 118.700 0.232 0.000 2.476 34 N HA 0.204 4.943 4.740 -0.002 0.000 0.257 34 N C 0.957 176.528 175.510 0.102 0.000 0.970 34 N CA 0.368 53.562 53.050 0.240 0.000 0.938 34 N CB 1.170 39.854 38.487 0.328 0.000 1.144 34 N HN 0.227 nan 8.380 nan 0.000 0.500 35 T N 0.704 115.293 114.554 0.059 0.000 2.929 35 T HA -0.083 4.266 4.350 -0.002 0.000 0.271 35 T C 1.636 176.309 174.700 -0.046 0.000 1.085 35 T CA 0.788 62.852 62.100 -0.060 0.000 1.125 35 T CB -0.537 68.279 68.868 -0.087 0.000 0.874 35 T HN 0.425 nan 8.240 nan 0.000 0.494 36 F N 0.986 120.941 119.950 0.009 0.000 2.333 36 F HA 0.231 4.757 4.527 -0.002 0.000 0.300 36 F C 1.886 177.611 175.800 -0.125 0.000 1.083 36 F CA 0.725 58.726 58.000 0.002 0.000 1.395 36 F CB -0.102 38.954 39.000 0.094 0.000 1.056 36 F HN 0.141 nan 8.300 nan 0.000 0.529 37 L N -0.271 120.983 121.223 0.051 0.000 2.591 37 L HA 0.064 4.403 4.340 -0.002 0.000 0.228 37 L C 0.416 177.230 176.870 -0.093 0.000 1.133 37 L CA -0.189 54.613 54.840 -0.062 0.000 0.880 37 L CB -0.269 41.752 42.059 -0.064 0.000 1.033 37 L HN -0.033 nan 8.230 nan 0.000 0.450 38 L N 0.899 122.047 121.223 -0.125 0.000 2.456 38 L HA 0.040 4.379 4.340 -0.002 0.000 0.272 38 L C 0.278 177.083 176.870 -0.109 0.000 1.189 38 L CA -0.172 54.559 54.840 -0.182 0.000 0.846 38 L CB 0.137 41.989 42.059 -0.346 0.000 1.111 38 L HN 0.188 nan 8.230 nan 0.000 0.475 39 N N 1.090 119.740 118.700 -0.084 0.000 2.520 39 N HA -0.017 4.722 4.740 -0.002 0.000 0.273 39 N C 0.887 176.388 175.510 -0.016 0.000 1.155 39 N CA 0.008 53.038 53.050 -0.034 0.000 0.967 39 N CB 1.613 40.090 38.487 -0.017 0.000 1.092 39 N HN 0.595 nan 8.380 nan 0.000 0.457 40 S N 2.476 118.181 115.700 0.008 0.000 2.387 40 S HA -0.217 4.251 4.470 -0.002 0.000 0.230 40 S C 1.561 176.192 174.600 0.051 0.000 1.035 40 S CA 1.560 59.778 58.200 0.031 0.000 1.014 40 S CB -0.033 63.192 63.200 0.042 0.000 0.836 40 S HN 0.721 nan 8.310 nan 0.000 0.466 41 K N -0.265 120.162 120.400 0.044 0.000 2.442 41 K HA -0.010 4.309 4.320 -0.002 0.000 0.198 41 K C 0.513 177.156 176.600 0.071 0.000 1.042 41 K CA 1.459 57.778 56.287 0.053 0.000 0.958 41 K CB -0.125 32.398 32.500 0.038 0.000 0.766 41 K HN 0.253 nan 8.250 nan 0.000 0.474 42 D N 0.727 121.174 120.400 0.079 0.000 2.363 42 D HA 0.208 4.846 4.640 -0.002 0.000 0.214 42 D C -0.097 176.341 176.300 0.230 0.000 1.093 42 D CA 0.127 54.204 54.000 0.127 0.000 0.837 42 D CB 0.345 41.207 40.800 0.104 0.000 0.948 42 D HN 0.246 nan 8.370 nan 0.000 0.507 43 I N 0.914 121.605 120.570 0.201 0.000 2.433 43 I HA 0.078 4.247 4.170 -0.002 0.000 0.292 43 I C 0.672 176.950 176.117 0.268 0.000 1.001 43 I CA -0.902 60.566 61.300 0.280 0.000 1.119 43 I CB 2.078 40.177 38.000 0.165 0.000 1.289 43 I HN -0.204 nan 8.210 nan 0.000 0.438 44 Y N 7.578 127.947 120.300 0.115 0.000 2.153 44 Y HA 0.267 4.816 4.550 -0.002 0.000 0.289 44 Y C 0.609 176.543 175.900 0.057 0.000 1.119 44 Y CA 1.049 59.189 58.100 0.067 0.000 1.116 44 Y CB 0.287 38.769 38.460 0.036 0.000 1.004 44 Y HN 0.302 nan 8.280 nan 0.000 0.501 45 I N 1.861 122.360 120.570 -0.119 0.000 2.411 45 I HA 0.174 4.342 4.170 -0.002 0.000 0.284 45 I C -1.195 174.798 176.117 -0.207 0.000 1.012 45 I CA -0.653 60.412 61.300 -0.390 0.000 1.119 45 I CB 1.356 38.905 38.000 -0.752 0.000 1.261 45 I HN -0.039 nan 8.210 nan 0.000 0.448 46 D N 7.664 128.033 120.400 -0.051 0.000 2.443 46 D HA 0.320 4.959 4.640 -0.002 0.000 0.221 46 D C 0.134 176.409 176.300 -0.042 0.000 1.097 46 D CA -0.154 53.842 54.000 -0.006 0.000 0.865 46 D CB 1.005 41.845 40.800 0.068 0.000 1.034 46 D HN 0.431 nan 8.370 nan 0.000 0.511 47 L N 4.135 125.285 121.223 -0.122 0.000 2.928 47 L HA 0.138 4.477 4.340 -0.002 0.000 0.246 47 L C 1.729 178.531 176.870 -0.113 0.000 1.239 47 L CA -0.304 54.461 54.840 -0.125 0.000 1.035 47 L CB 0.222 42.169 42.059 -0.187 0.000 1.360 47 L HN 0.305 nan 8.230 nan 0.000 0.529 48 L N -0.269 120.890 121.223 -0.107 0.000 2.046 48 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 48 L C 0.937 177.754 176.870 -0.089 0.000 1.077 48 L CA 1.865 56.612 54.840 -0.154 0.000 0.747 48 L CB 0.077 42.002 42.059 -0.224 0.000 0.896 48 L HN 0.335 nan 8.230 nan 0.000 0.432 49 T N -2.251 112.289 114.554 -0.023 0.000 2.885 49 T HA 0.220 4.569 4.350 -0.002 0.000 0.322 49 T C -0.609 174.129 174.700 0.064 0.000 1.387 49 T CA -0.149 61.973 62.100 0.036 0.000 1.041 49 T CB 0.974 69.884 68.868 0.069 0.000 1.287 49 T HN 0.355 nan 8.240 nan 0.000 0.491 50 D N 1.303 121.759 120.400 0.093 0.000 2.342 50 D HA 0.141 4.780 4.640 -0.002 0.000 0.221 50 D C 0.426 176.765 176.300 0.065 0.000 1.101 50 D CA -0.181 53.877 54.000 0.097 0.000 0.837 50 D CB 0.260 41.146 40.800 0.144 0.000 0.938 50 D HN 0.233 nan 8.370 nan 0.000 0.508 51 S N -0.204 115.532 115.700 0.060 0.000 2.411 51 S HA 0.471 4.939 4.470 -0.002 0.000 0.294 51 S C 1.199 175.829 174.600 0.050 0.000 1.115 51 S CA 0.265 58.491 58.200 0.044 0.000 1.071 51 S CB -0.052 63.180 63.200 0.053 0.000 0.967 51 S HN 0.519 nan 8.310 nan 0.000 0.488 52 G N 3.616 112.437 108.800 0.035 0.000 2.162 52 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.260 52 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.260 52 G C 0.576 175.498 174.900 0.037 0.000 0.976 52 G CA 0.709 45.829 45.100 0.033 0.000 0.655 52 G HN 1.186 nan 8.290 nan 0.000 0.533 53 T N -1.908 112.670 114.554 0.040 0.000 3.092 53 T HA 0.306 4.655 4.350 -0.002 0.000 0.258 53 T C 0.679 175.389 174.700 0.017 0.000 1.031 53 T CA 0.068 62.192 62.100 0.040 0.000 0.925 53 T CB 0.384 69.288 68.868 0.060 0.000 1.036 53 T HN 0.327 nan 8.240 nan 0.000 0.544 54 N N 2.320 121.025 118.700 0.010 0.000 2.444 54 N HA 0.460 5.199 4.740 -0.002 0.000 0.255 54 N C -0.222 175.269 175.510 -0.033 0.000 1.255 54 N CA -0.113 52.930 53.050 -0.012 0.000 0.933 54 N CB 0.844 39.323 38.487 -0.012 0.000 1.143 54 N HN 0.467 nan 8.380 nan 0.000 0.453 55 A N 1.935 124.714 122.820 -0.068 0.000 2.320 55 A HA 0.386 4.705 4.320 -0.002 0.000 0.287 55 A C 0.612 178.153 177.584 -0.072 0.000 1.181 55 A CA -0.478 51.524 52.037 -0.058 0.000 0.831 55 A CB 0.199 19.130 19.000 -0.115 0.000 1.102 55 A HN 0.622 nan 8.150 nan 0.000 0.513 56 M N 1.976 121.584 119.600 0.014 0.000 2.202 56 M HA 0.244 4.722 4.480 -0.002 0.000 0.316 56 M C 1.081 177.404 176.300 0.038 0.000 1.138 56 M CA -0.112 55.168 55.300 -0.032 0.000 1.151 56 M CB 1.058 33.557 32.600 -0.168 0.000 1.422 56 M HN 0.904 nan 8.290 nan 0.000 0.471 57 S N -0.288 115.403 115.700 -0.015 0.000 2.681 57 S HA 0.144 4.613 4.470 -0.002 0.000 0.270 57 S C 0.687 175.384 174.600 0.162 0.000 1.209 57 S CA -0.434 57.781 58.200 0.024 0.000 0.988 57 S CB 0.751 63.927 63.200 -0.039 0.000 1.006 57 S HN 0.767 nan 8.310 nan 0.000 0.558 58 D N 0.969 121.443 120.400 0.124 0.000 2.149 58 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 58 D C 1.352 177.730 176.300 0.131 0.000 0.990 58 D CA 1.197 55.283 54.000 0.144 0.000 0.839 58 D CB -0.306 40.541 40.800 0.077 0.000 0.948 58 D HN 0.442 nan 8.370 nan 0.000 0.460 59 K N 0.584 121.027 120.400 0.072 0.000 2.057 59 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 59 K C 2.389 179.006 176.600 0.028 0.000 1.050 59 K CA 0.881 57.196 56.287 0.046 0.000 0.935 59 K CB -0.463 32.051 32.500 0.023 0.000 0.715 59 K HN 0.413 nan 8.250 nan 0.000 0.439 60 Q N -0.576 119.218 119.800 -0.011 0.000 2.050 60 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 60 Q C 2.140 178.048 176.000 -0.154 0.000 0.980 60 Q CA 1.583 57.318 55.803 -0.115 0.000 0.840 60 Q CB -0.264 28.348 28.738 -0.211 0.000 0.898 60 Q HN 0.374 nan 8.270 nan 0.000 0.424 61 W N 0.420 121.707 121.300 -0.022 0.000 2.350 61 W HA -0.185 4.474 4.660 -0.002 0.000 0.289 61 W C 2.462 178.978 176.519 -0.005 0.000 1.215 61 W CA 1.073 58.410 57.345 -0.014 0.000 1.236 61 W CB -0.207 29.242 29.460 -0.019 0.000 1.130 61 W HN 0.197 nan 8.180 nan 0.000 0.541 62 A N 0.274 123.207 122.820 0.188 0.000 1.902 62 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 62 A C 2.251 179.876 177.584 0.069 0.000 1.181 62 A CA 1.923 54.029 52.037 0.115 0.000 0.623 62 A CB -1.534 17.514 19.000 0.080 0.000 0.818 62 A HN 0.311 nan 8.150 nan 0.000 0.443 63 G N -0.926 107.892 108.800 0.031 0.000 2.442 63 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.219 63 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.219 63 G C 1.477 176.366 174.900 -0.019 0.000 1.141 63 G CA 1.206 46.309 45.100 0.005 0.000 0.763 63 G HN 0.351 nan 8.290 nan 0.000 0.554 64 M N 0.222 119.788 119.600 -0.058 0.000 2.279 64 M HA 0.050 4.529 4.480 -0.002 0.000 0.264 64 M C 2.169 178.488 176.300 0.032 0.000 1.062 64 M CA 0.934 56.190 55.300 -0.075 0.000 1.099 64 M CB -0.600 31.878 32.600 -0.203 0.000 1.394 64 M HN 0.186 nan 8.290 nan 0.000 0.426 65 M N -1.528 118.118 119.600 0.078 0.000 2.595 65 M HA 0.079 4.558 4.480 -0.002 0.000 0.248 65 M C 1.093 177.422 176.300 0.049 0.000 1.119 65 M CA 0.758 56.106 55.300 0.079 0.000 1.079 65 M CB -0.680 31.976 32.600 0.092 0.000 1.472 65 M HN 0.244 nan 8.290 nan 0.000 0.501 66 M N -0.116 119.506 119.600 0.036 0.000 2.771 66 M HA 0.268 4.746 4.480 -0.002 0.000 0.341 66 M C 0.564 176.880 176.300 0.026 0.000 1.226 66 M CA -0.320 54.998 55.300 0.030 0.000 0.955 66 M CB 0.371 32.989 32.600 0.030 0.000 1.318 66 M HN 0.105 nan 8.290 nan 0.000 0.514 67 G N 1.052 109.864 108.800 0.020 0.000 2.334 67 G HA2 0.054 4.013 3.960 -0.002 0.000 0.261 67 G HA3 0.054 4.013 3.960 -0.002 0.000 0.261 67 G C -0.743 174.168 174.900 0.019 0.000 1.257 67 G CA -0.109 44.999 45.100 0.014 0.000 0.935 67 G HN 0.294 nan 8.290 nan 0.000 0.480 68 D N 2.295 122.710 120.400 0.025 0.000 2.411 68 D HA 0.144 4.783 4.640 -0.002 0.000 0.225 68 D C 0.820 177.128 176.300 0.014 0.000 1.156 68 D CA -0.509 53.508 54.000 0.029 0.000 0.874 68 D CB 0.877 41.706 40.800 0.048 0.000 1.034 68 D HN 0.291 nan 8.370 nan 0.000 0.502 69 E N 1.924 122.125 120.200 0.002 0.000 2.445 69 E HA 0.141 4.490 4.350 -0.002 0.000 0.189 69 E C 0.393 176.975 176.600 -0.030 0.000 1.069 69 E CA -0.204 56.181 56.400 -0.026 0.000 0.871 69 E CB 0.103 29.788 29.700 -0.025 0.000 0.991 69 E HN 0.532 nan 8.360 nan 0.000 0.481 70 A N 0.591 123.413 122.820 0.003 0.000 2.587 70 A HA -0.130 4.189 4.320 -0.002 0.000 0.235 70 A C 0.813 178.402 177.584 0.008 0.000 1.044 70 A CA 0.023 52.079 52.037 0.031 0.000 0.754 70 A CB 0.030 19.063 19.000 0.055 0.000 0.968 70 A HN 0.296 nan 8.150 nan 0.000 0.509 71 Y N 1.796 122.052 120.300 -0.073 0.000 2.333 71 Y HA 0.174 4.722 4.550 -0.002 0.000 0.290 71 Y C 1.092 177.019 175.900 0.045 0.000 1.144 71 Y CA 1.797 59.842 58.100 -0.092 0.000 1.228 71 Y CB 0.063 38.491 38.460 -0.053 0.000 0.985 71 Y HN 0.862 nan 8.280 nan 0.000 0.542 72 A N -1.967 120.910 122.820 0.096 0.000 2.520 72 A HA 0.549 4.868 4.320 -0.002 0.000 0.298 72 A C 0.593 178.214 177.584 0.062 0.000 1.051 72 A CA -0.336 51.728 52.037 0.046 0.000 0.690 72 A CB 0.680 19.748 19.000 0.114 0.000 1.281 72 A HN 0.719 nan 8.150 nan 0.000 0.402 73 G N 0.478 109.299 108.800 0.035 0.000 2.147 73 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.244 73 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.244 73 G C 0.564 175.558 174.900 0.156 0.000 1.005 73 G CA 0.819 46.021 45.100 0.171 0.000 0.713 73 G HN 2.053 nan 8.290 nan 0.000 0.515 74 S N -0.159 115.563 115.700 0.037 0.000 2.549 74 S HA 0.311 4.780 4.470 -0.002 0.000 0.286 74 S C 1.765 176.429 174.600 0.106 0.000 1.314 74 S CA 0.478 58.718 58.200 0.067 0.000 1.062 74 S CB 0.645 63.869 63.200 0.040 0.000 0.865 74 S HN 0.287 nan 8.310 nan 0.000 0.498 75 E N 4.384 124.685 120.200 0.168 0.000 2.187 75 E HA -0.210 4.138 4.350 -0.002 0.000 0.199 75 E C 1.499 178.185 176.600 0.144 0.000 1.004 75 E CA 1.832 58.352 56.400 0.200 0.000 0.813 75 E CB -0.466 29.313 29.700 0.131 0.000 0.736 75 E HN 0.818 nan 8.360 nan 0.000 0.468 76 N N -0.056 118.701 118.700 0.096 0.000 2.216 76 N HA -0.118 4.621 4.740 -0.002 0.000 0.183 76 N C 1.667 177.193 175.510 0.027 0.000 1.017 76 N CA 0.720 53.819 53.050 0.081 0.000 0.861 76 N CB -0.305 38.215 38.487 0.055 0.000 0.986 76 N HN 0.074 nan 8.380 nan 0.000 0.428 77 F N 1.034 120.902 119.950 -0.138 0.000 2.102 77 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 77 F C 1.567 177.223 175.800 -0.241 0.000 1.105 77 F CA 1.304 59.153 58.000 -0.252 0.000 1.239 77 F CB -0.428 38.332 39.000 -0.400 0.000 0.991 77 F HN -0.013 nan 8.300 nan 0.000 0.474 78 Y N -0.537 119.653 120.300 -0.184 0.000 2.224 78 Y HA -0.200 4.349 4.550 -0.002 0.000 0.289 78 Y C 2.765 178.539 175.900 -0.209 0.000 1.146 78 Y CA 1.780 59.717 58.100 -0.273 0.000 1.182 78 Y CB -1.445 36.987 38.460 -0.047 0.000 0.983 78 Y HN 0.253 nan 8.280 nan 0.000 0.524 79 H N -0.002 119.016 119.070 -0.088 0.000 2.321 79 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 79 H C 2.169 177.377 175.328 -0.201 0.000 1.087 79 H CA 1.741 57.723 56.048 -0.110 0.000 1.319 79 H CB -0.649 29.073 29.762 -0.066 0.000 1.379 79 H HN 0.285 nan 8.280 nan 0.000 0.501 80 L N 1.060 122.077 121.223 -0.344 0.000 2.012 80 L HA -0.136 4.202 4.340 -0.002 0.000 0.210 80 L C 2.495 179.074 176.870 -0.485 0.000 1.073 80 L CA 2.492 57.064 54.840 -0.448 0.000 0.748 80 L CB -0.944 40.910 42.059 -0.341 0.000 0.891 80 L HN 0.521 nan 8.230 nan 0.000 0.431 81 E N -0.075 119.764 120.200 -0.601 0.000 2.038 81 E HA -0.318 4.031 4.350 -0.002 0.000 0.195 81 E C 2.336 178.744 176.600 -0.320 0.000 1.000 81 E CA 1.770 57.841 56.400 -0.549 0.000 0.803 81 E CB -0.238 29.003 29.700 -0.765 0.000 0.750 81 E HN 0.683 nan 8.360 nan 0.000 0.448 82 R N -0.222 120.150 120.500 -0.213 0.000 2.115 82 R HA -0.038 4.301 4.340 -0.002 0.000 0.230 82 R C 2.132 178.355 176.300 -0.128 0.000 1.111 82 R CA 1.680 57.707 56.100 -0.121 0.000 0.976 82 R CB -0.642 29.631 30.300 -0.045 0.000 0.870 82 R HN 0.032 nan 8.270 nan 0.000 0.445 83 T N 1.205 115.658 114.554 -0.168 0.000 2.708 83 T HA -0.057 4.291 4.350 -0.002 0.000 0.266 83 T C 1.993 176.528 174.700 -0.274 0.000 1.037 83 T CA 1.551 63.537 62.100 -0.190 0.000 1.146 83 T CB -0.154 68.553 68.868 -0.268 0.000 0.865 83 T HN 0.055 nan 8.240 nan 0.000 0.435 84 V N 1.495 121.156 119.914 -0.421 0.000 2.358 84 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 84 V C 2.612 178.525 176.094 -0.301 0.000 1.047 84 V CA 1.582 63.536 62.300 -0.576 0.000 1.035 84 V CB -0.705 30.587 31.823 -0.884 0.000 0.658 84 V HN 0.495 nan 8.190 nan 0.000 0.452 85 Q N -0.246 119.428 119.800 -0.210 0.000 2.061 85 Q HA -0.276 4.062 4.340 -0.002 0.000 0.204 85 Q C 2.375 178.354 176.000 -0.034 0.000 0.984 85 Q CA 2.145 57.886 55.803 -0.103 0.000 0.846 85 Q CB -0.215 28.461 28.738 -0.104 0.000 0.902 85 Q HN 0.739 nan 8.270 nan 0.000 0.421 86 E N 0.651 120.826 120.200 -0.042 0.000 2.031 86 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 86 E C 1.976 178.641 176.600 0.109 0.000 0.994 86 E CA 0.881 57.289 56.400 0.013 0.000 0.800 86 E CB -0.012 29.678 29.700 -0.016 0.000 0.752 86 E HN 0.313 nan 8.360 nan 0.000 0.447 87 L N -0.409 120.863 121.223 0.081 0.000 2.109 87 L HA -0.082 4.256 4.340 -0.002 0.000 0.207 87 L C 2.164 179.332 176.870 0.498 0.000 1.086 87 L CA 0.604 55.582 54.840 0.230 0.000 0.760 87 L CB -0.158 41.976 42.059 0.125 0.000 0.910 87 L HN 0.189 nan 8.230 nan 0.000 0.437 88 F N -0.307 119.636 119.950 -0.012 0.000 2.678 88 F HA 0.303 4.829 4.527 -0.002 0.000 0.291 88 F C 1.828 177.281 175.800 -0.578 0.000 1.123 88 F CA 0.189 58.051 58.000 -0.229 0.000 1.395 88 F CB -0.663 38.118 39.000 -0.366 0.000 1.121 88 F HN 0.131 nan 8.300 nan 0.000 0.592 89 G N 0.878 109.573 108.800 -0.175 0.000 2.221 89 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.265 89 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.265 89 G C -0.102 174.534 174.900 -0.440 0.000 1.041 89 G CA -0.181 44.730 45.100 -0.314 0.000 0.807 89 G HN 0.126 nan 8.290 nan 0.000 0.502 90 F N -0.452 119.446 119.950 -0.086 0.000 2.379 90 F HA 0.525 5.051 4.527 -0.002 0.000 0.332 90 F C 1.564 177.244 175.800 -0.200 0.000 1.096 90 F CA -0.685 57.238 58.000 -0.128 0.000 1.105 90 F CB 1.342 40.287 39.000 -0.091 0.000 1.189 90 F HN -0.007 nan 8.300 nan 0.000 0.515 91 K N 0.443 120.794 120.400 -0.082 0.000 2.026 91 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 91 K C -0.037 176.191 176.600 -0.619 0.000 1.048 91 K CA 1.362 57.388 56.287 -0.435 0.000 0.929 91 K CB 0.052 32.145 32.500 -0.677 0.000 0.713 91 K HN 0.529 nan 8.250 nan 0.000 0.439 92 H N -1.090 117.834 119.070 -0.243 0.000 2.768 92 H HA 0.381 4.935 4.556 -0.002 0.000 0.371 92 H C -1.077 174.044 175.328 -0.345 0.000 1.151 92 H CA -0.805 54.892 56.048 -0.585 0.000 1.165 92 H CB 1.743 30.758 29.762 -1.246 0.000 1.722 92 H HN 0.107 nan 8.280 nan 0.000 0.543 93 I N 1.895 122.384 120.570 -0.135 0.000 2.619 93 I HA 0.350 4.519 4.170 -0.002 0.000 0.292 93 I C -1.392 174.850 176.117 0.208 0.000 1.100 93 I CA -0.847 60.459 61.300 0.010 0.000 1.043 93 I CB 1.721 39.642 38.000 -0.131 0.000 1.239 93 I HN 0.223 nan 8.210 nan 0.000 0.420 94 V N 8.634 128.673 119.914 0.209 0.000 2.407 94 V HA 0.452 4.570 4.120 -0.002 0.000 0.291 94 V C -2.244 173.951 176.094 0.168 0.000 1.018 94 V CA -1.498 60.923 62.300 0.202 0.000 0.842 94 V CB 1.621 33.539 31.823 0.159 0.000 0.996 94 V HN 0.604 nan 8.190 nan 0.000 0.426 95 P HA 0.350 nan 4.420 nan 0.000 0.274 95 P C -0.385 176.955 177.300 0.067 0.000 1.231 95 P CA 0.134 63.326 63.100 0.153 0.000 0.790 95 P CB 1.189 32.973 31.700 0.139 0.000 0.951 96 T N -2.839 111.760 114.554 0.075 0.000 2.883 96 T HA 0.291 4.640 4.350 -0.002 0.000 0.296 96 T C 1.324 176.042 174.700 0.031 0.000 1.117 96 T CA -0.492 61.623 62.100 0.024 0.000 1.006 96 T CB 0.900 69.745 68.868 -0.039 0.000 1.191 96 T HN 0.594 nan 8.240 nan 0.000 0.508 97 H N 0.447 119.527 119.070 0.017 0.000 2.462 97 H HA 0.093 4.648 4.556 -0.002 0.000 0.292 97 H C 0.462 175.802 175.328 0.020 0.000 1.049 97 H CA 1.001 57.068 56.048 0.031 0.000 1.334 97 H CB 0.360 30.147 29.762 0.042 0.000 1.404 97 H HN 0.882 nan 8.280 nan 0.000 0.544 98 Q N -1.769 117.644 119.800 -0.644 0.000 2.813 98 Q HA 0.351 4.690 4.340 -0.002 0.000 0.338 98 Q C 0.961 176.762 176.000 -0.330 0.000 0.785 98 Q CA -0.342 55.235 55.803 -0.377 0.000 0.834 98 Q CB 0.219 28.788 28.738 -0.281 0.000 1.329 98 Q HN -0.029 nan 8.270 nan 0.000 0.511 99 G N 0.879 109.547 108.800 -0.219 0.000 2.446 99 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.217 99 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.217 99 G C 1.415 176.234 174.900 -0.135 0.000 1.168 99 G CA 1.302 46.303 45.100 -0.166 0.000 0.771 99 G HN 0.667 nan 8.290 nan 0.000 0.551 100 R N 0.333 120.775 120.500 -0.098 0.000 2.189 100 R HA 0.125 4.463 4.340 -0.002 0.000 0.223 100 R C 2.512 178.711 176.300 -0.168 0.000 1.092 100 R CA 1.265 57.345 56.100 -0.033 0.000 0.989 100 R CB -0.792 29.585 30.300 0.129 0.000 0.876 100 R HN 0.233 nan 8.270 nan 0.000 0.457 101 G N 1.244 109.928 108.800 -0.194 0.000 2.418 101 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 101 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 101 G C 1.656 176.442 174.900 -0.190 0.000 1.158 101 G CA 0.767 45.775 45.100 -0.153 0.000 0.771 101 G HN 0.466 nan 8.290 nan 0.000 0.545 102 A N 0.881 123.593 122.820 -0.180 0.000 1.898 102 A HA 0.029 4.348 4.320 -0.002 0.000 0.216 102 A C 2.157 179.620 177.584 -0.201 0.000 1.181 102 A CA 1.846 53.789 52.037 -0.158 0.000 0.620 102 A CB -0.339 18.577 19.000 -0.139 0.000 0.819 102 A HN 0.451 nan 8.150 nan 0.000 0.442 103 E N -0.322 119.746 120.200 -0.221 0.000 2.077 103 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 103 E C 1.995 178.342 176.600 -0.422 0.000 0.989 103 E CA 1.133 57.395 56.400 -0.228 0.000 0.800 103 E CB -0.252 29.388 29.700 -0.099 0.000 0.746 103 E HN 0.689 nan 8.360 nan 0.000 0.452 104 N N 1.248 119.503 118.700 -0.742 0.000 2.036 104 N HA -0.196 4.542 4.740 -0.002 0.000 0.195 104 N C 1.727 177.015 175.510 -0.369 0.000 1.037 104 N CA 1.411 54.024 53.050 -0.729 0.000 0.855 104 N CB -0.240 37.842 38.487 -0.676 0.000 1.033 104 N HN 0.090 nan 8.380 nan 0.000 0.423 105 L N -0.488 120.561 121.223 -0.290 0.000 2.017 105 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 105 L C 2.364 179.127 176.870 -0.178 0.000 1.073 105 L CA 0.793 55.524 54.840 -0.182 0.000 0.745 105 L CB -0.691 41.292 42.059 -0.127 0.000 0.894 105 L HN 0.271 nan 8.230 nan 0.000 0.432 106 L N -0.453 120.634 121.223 -0.226 0.000 2.012 106 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 106 L C 2.567 179.315 176.870 -0.203 0.000 1.073 106 L CA 1.881 56.532 54.840 -0.314 0.000 0.748 106 L CB -0.529 41.280 42.059 -0.416 0.000 0.891 106 L HN 0.082 nan 8.230 nan 0.000 0.431 107 S N -0.915 114.736 115.700 -0.082 0.000 2.383 107 S HA -0.158 4.311 4.470 -0.002 0.000 0.227 107 S C 1.822 176.440 174.600 0.029 0.000 1.026 107 S CA 1.132 59.367 58.200 0.058 0.000 0.981 107 S CB -0.224 63.038 63.200 0.104 0.000 0.818 107 S HN 0.576 nan 8.310 nan 0.000 0.472 108 Q N 0.409 120.195 119.800 -0.024 0.000 2.167 108 Q HA 0.044 4.383 4.340 -0.002 0.000 0.202 108 Q C 2.024 178.022 176.000 -0.003 0.000 0.970 108 Q CA 0.870 56.670 55.803 -0.005 0.000 0.855 108 Q CB -0.269 28.464 28.738 -0.010 0.000 0.911 108 Q HN 0.488 nan 8.270 nan 0.000 0.438 109 L N -0.625 120.575 121.223 -0.039 0.000 2.179 109 L HA -0.032 4.307 4.340 -0.002 0.000 0.208 109 L C 1.975 178.840 176.870 -0.008 0.000 1.096 109 L CA 0.882 55.699 54.840 -0.038 0.000 0.779 109 L CB -0.085 41.919 42.059 -0.091 0.000 0.922 109 L HN 0.108 nan 8.230 nan 0.000 0.443 110 A N -1.040 121.783 122.820 0.004 0.000 2.382 110 A HA 0.389 4.708 4.320 -0.002 0.000 0.228 110 A C 0.718 178.427 177.584 0.208 0.000 1.217 110 A CA -0.194 51.898 52.037 0.093 0.000 0.923 110 A CB 0.280 19.258 19.000 -0.037 0.000 0.979 110 A HN 0.184 nan 8.150 nan 0.000 0.515 111 I N 1.011 121.672 120.570 0.151 0.000 2.378 111 I HA 0.268 4.437 4.170 -0.002 0.000 0.291 111 I C -0.610 175.544 176.117 0.062 0.000 0.992 111 I CA -0.534 60.837 61.300 0.118 0.000 1.154 111 I CB 1.962 40.018 38.000 0.093 0.000 1.315 111 I HN 0.015 nan 8.210 nan 0.000 0.448 112 K N 6.817 127.246 120.400 0.049 0.000 2.156 112 K HA 0.415 4.733 4.320 -0.002 0.000 0.271 112 K C -2.488 174.107 176.600 -0.008 0.000 0.995 112 K CA -1.730 54.571 56.287 0.023 0.000 0.890 112 K CB 0.727 33.245 32.500 0.030 0.000 1.073 112 K HN 0.187 nan 8.250 nan 0.000 0.454 113 P HA -0.163 nan 4.420 nan 0.000 0.259 113 P C 0.617 177.876 177.300 -0.069 0.000 1.163 113 P CA 1.386 64.458 63.100 -0.048 0.000 0.760 113 P CB 0.323 32.002 31.700 -0.035 0.000 0.762 114 G N 1.809 110.536 108.800 -0.122 0.000 2.213 114 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.236 114 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.236 114 G C 0.210 174.950 174.900 -0.268 0.000 0.991 114 G CA -0.408 44.586 45.100 -0.177 0.000 0.629 114 G HN 0.550 nan 8.290 nan 0.000 0.517 115 Q N -0.484 119.208 119.800 -0.180 0.000 2.368 115 Q HA 0.542 4.880 4.340 -0.002 0.000 0.237 115 Q C -0.526 175.315 176.000 -0.265 0.000 0.987 115 Q CA -0.272 55.453 55.803 -0.130 0.000 0.896 115 Q CB 0.632 29.364 28.738 -0.011 0.000 1.241 115 Q HN 0.415 nan 8.270 nan 0.000 0.485 116 Y N -0.311 119.955 120.300 -0.057 0.000 2.334 116 Y HA 0.373 4.921 4.550 -0.002 0.000 0.328 116 Y C -0.080 175.740 175.900 -0.132 0.000 1.130 116 Y CA -0.724 57.322 58.100 -0.089 0.000 1.163 116 Y CB 1.243 39.643 38.460 -0.100 0.000 1.207 116 Y HN 0.220 nan 8.280 nan 0.000 0.471 117 V N 2.814 122.716 119.914 -0.020 0.000 2.448 117 V HA 0.792 4.911 4.120 -0.002 0.000 0.295 117 V C -0.315 175.717 176.094 -0.103 0.000 1.025 117 V CA -0.895 61.317 62.300 -0.147 0.000 0.859 117 V CB 1.248 32.912 31.823 -0.266 0.000 0.988 117 V HN 0.880 nan 8.190 nan 0.000 0.431 118 A N 3.411 126.160 122.820 -0.118 0.000 2.350 118 A HA 1.030 5.349 4.320 -0.002 0.000 0.324 118 A C 0.129 177.699 177.584 -0.025 0.000 1.118 118 A CA 0.033 51.930 52.037 -0.235 0.000 0.783 118 A CB 1.817 20.710 19.000 -0.179 0.000 1.236 118 A HN 1.250 nan 8.150 nan 0.000 0.457 119 G N 0.387 109.181 108.800 -0.011 0.000 2.645 119 G HA2 0.473 4.432 3.960 -0.002 0.000 0.292 119 G HA3 0.473 4.432 3.960 -0.002 0.000 0.292 119 G C -1.424 173.627 174.900 0.252 0.000 1.415 119 G CA -0.770 44.482 45.100 0.253 0.000 0.785 119 G HN 0.966 nan 8.290 nan 0.000 0.483 120 N N 0.655 119.479 118.700 0.206 0.000 2.555 120 N HA 0.341 5.080 4.740 -0.002 0.000 0.244 120 N C 0.787 176.402 175.510 0.176 0.000 1.114 120 N CA -0.150 52.983 53.050 0.138 0.000 0.963 120 N CB 0.185 38.694 38.487 0.036 0.000 1.276 120 N HN 0.819 nan 8.380 nan 0.000 0.510 121 M N -0.271 119.497 119.600 0.280 0.000 7.319 121 M HA -0.319 4.160 4.480 -0.002 0.000 0.244 121 M C -0.946 175.562 176.300 0.348 0.000 0.480 121 M CA 1.087 56.572 55.300 0.308 0.000 1.311 121 M CB -0.729 31.877 32.600 0.010 0.000 0.421 121 M HN 0.713 nan 8.290 nan 0.000 0.222 122 Y N -1.439 118.875 120.300 0.023 0.000 2.644 122 Y HA 0.886 5.435 4.550 -0.002 0.000 0.338 122 Y C -1.424 174.486 175.900 0.018 0.000 1.119 122 Y CA -1.527 56.456 58.100 -0.194 0.000 1.060 122 Y CB 1.152 39.213 38.460 -0.665 0.000 1.294 122 Y HN 0.494 nan 8.280 nan 0.000 0.472 123 F N 1.514 121.432 119.950 -0.054 0.000 2.563 123 F HA 0.445 4.971 4.527 -0.002 0.000 0.316 123 F C 1.353 177.234 175.800 0.134 0.000 1.076 123 F CA -0.282 57.691 58.000 -0.046 0.000 0.921 123 F CB 2.247 41.231 39.000 -0.026 0.000 1.209 123 F HN 0.890 nan 8.300 nan 0.000 0.462 124 T N -0.838 113.301 114.554 -0.692 0.000 2.597 124 T HA -0.270 4.079 4.350 -0.002 0.000 0.267 124 T C 1.814 176.369 174.700 -0.241 0.000 1.053 124 T CA 2.648 64.490 62.100 -0.431 0.000 1.165 124 T CB -1.198 67.332 68.868 -0.564 0.000 0.863 124 T HN 0.771 nan 8.240 nan 0.000 0.427 125 T N -0.509 113.878 114.554 -0.279 0.000 2.812 125 T HA -0.077 4.272 4.350 -0.002 0.000 0.264 125 T C 2.181 177.032 174.700 0.252 0.000 1.042 125 T CA 1.691 63.822 62.100 0.052 0.000 1.140 125 T CB -1.438 67.549 68.868 0.198 0.000 0.870 125 T HN 0.503 nan 8.240 nan 0.000 0.445 126 T N 1.830 116.574 114.554 0.316 0.000 2.622 126 T HA -0.097 4.252 4.350 -0.002 0.000 0.266 126 T C 2.035 176.846 174.700 0.186 0.000 1.047 126 T CA 1.533 63.810 62.100 0.294 0.000 1.159 126 T CB -0.369 68.683 68.868 0.306 0.000 0.863 126 T HN 0.413 nan 8.240 nan 0.000 0.422 127 R N -0.365 120.178 120.500 0.071 0.000 2.096 127 R HA -0.131 4.207 4.340 -0.002 0.000 0.235 127 R C 2.341 178.607 176.300 -0.056 0.000 1.127 127 R CA 1.258 57.306 56.100 -0.086 0.000 0.968 127 R CB -0.525 29.615 30.300 -0.265 0.000 0.861 127 R HN 0.511 nan 8.270 nan 0.000 0.440 128 Y N 0.844 121.066 120.300 -0.129 0.000 2.081 128 Y HA -0.341 4.208 4.550 -0.002 0.000 0.280 128 Y C 2.306 178.100 175.900 -0.176 0.000 1.163 128 Y CA 2.245 60.230 58.100 -0.190 0.000 1.135 128 Y CB -0.348 37.943 38.460 -0.281 0.000 0.970 128 Y HN 0.223 nan 8.280 nan 0.000 0.498 129 H N -0.079 119.047 119.070 0.094 0.000 2.389 129 H HA -0.140 4.415 4.556 -0.002 0.000 0.299 129 H C 2.147 177.447 175.328 -0.046 0.000 1.081 129 H CA 1.819 57.882 56.048 0.026 0.000 1.345 129 H CB -0.242 29.570 29.762 0.083 0.000 1.393 129 H HN 0.572 nan 8.280 nan 0.000 0.520 130 Q N 0.649 120.506 119.800 0.094 0.000 2.030 130 Q HA -0.162 4.176 4.340 -0.002 0.000 0.204 130 Q C 2.206 178.171 176.000 -0.058 0.000 0.986 130 Q CA 1.723 57.550 55.803 0.040 0.000 0.843 130 Q CB 0.021 28.793 28.738 0.057 0.000 0.904 130 Q HN 0.592 nan 8.270 nan 0.000 0.420 131 E N 0.627 120.741 120.200 -0.145 0.000 2.107 131 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 131 E C 1.894 178.343 176.600 -0.251 0.000 0.982 131 E CA 1.030 57.314 56.400 -0.193 0.000 0.809 131 E CB -0.095 29.476 29.700 -0.215 0.000 0.756 131 E HN 0.286 nan 8.360 nan 0.000 0.459 132 K N 0.982 121.142 120.400 -0.400 0.000 2.281 132 K HA -0.130 4.189 4.320 -0.002 0.000 0.203 132 K C 1.177 177.680 176.600 -0.161 0.000 1.046 132 K CA 1.284 57.351 56.287 -0.366 0.000 0.938 132 K CB -0.002 32.176 32.500 -0.538 0.000 0.737 132 K HN -0.008 nan 8.250 nan 0.000 0.458 133 N N 0.019 118.654 118.700 -0.108 0.000 2.230 133 N HA 0.056 4.795 4.740 -0.002 0.000 0.202 133 N C 0.425 175.906 175.510 -0.049 0.000 1.119 133 N CA 0.835 53.859 53.050 -0.044 0.000 0.851 133 N CB 1.312 39.801 38.487 0.003 0.000 0.990 133 N HN 0.564 nan 8.380 nan 0.000 0.497 134 G N 0.178 108.929 108.800 -0.081 0.000 2.179 134 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.220 134 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.220 134 G C 0.214 175.045 174.900 -0.115 0.000 0.990 134 G CA 0.023 45.070 45.100 -0.088 0.000 0.646 134 G HN 0.525 nan 8.290 nan 0.000 0.517 135 A N -0.115 122.641 122.820 -0.107 0.000 2.351 135 A HA 0.726 5.045 4.320 -0.002 0.000 0.257 135 A C 0.433 177.926 177.584 -0.151 0.000 1.087 135 A CA 0.216 52.175 52.037 -0.131 0.000 0.798 135 A CB 1.088 20.038 19.000 -0.083 0.000 1.033 135 A HN 1.143 nan 8.150 nan 0.000 0.488 136 V N 2.406 122.175 119.914 -0.241 0.000 2.370 136 V HA 0.271 4.390 4.120 -0.002 0.000 0.279 136 V C -0.260 175.849 176.094 0.025 0.000 1.029 136 V CA -0.269 61.933 62.300 -0.163 0.000 0.870 136 V CB 0.667 32.277 31.823 -0.356 0.000 0.984 136 V HN 0.726 nan 8.190 nan 0.000 0.451 137 F N 5.992 125.909 119.950 -0.054 0.000 2.412 137 F HA 0.576 5.101 4.527 -0.002 0.000 0.348 137 F C -0.059 175.763 175.800 0.036 0.000 1.102 137 F CA -0.099 57.891 58.000 -0.017 0.000 1.196 137 F CB 1.067 40.029 39.000 -0.062 0.000 1.144 137 F HN 0.262 nan 8.300 nan 0.000 0.541 138 V N 5.457 124.797 119.914 -0.957 0.000 2.483 138 V HA 0.191 4.310 4.120 -0.002 0.000 0.297 138 V C -0.810 174.699 176.094 -0.974 0.000 1.027 138 V CA -1.019 60.887 62.300 -0.657 0.000 0.855 138 V CB 1.518 33.142 31.823 -0.332 0.000 0.995 138 V HN 0.622 nan 8.190 nan 0.000 0.424 139 D N 4.387 124.502 120.400 -0.475 0.000 2.339 139 D HA 0.274 4.913 4.640 -0.002 0.000 0.256 139 D C 0.723 176.980 176.300 -0.072 0.000 1.214 139 D CA -0.146 53.785 54.000 -0.115 0.000 0.877 139 D CB 1.104 42.035 40.800 0.218 0.000 1.111 139 D HN 0.637 nan 8.370 nan 0.000 0.478 140 I N 1.736 122.280 120.570 -0.044 0.000 3.936 140 I HA 0.279 4.448 4.170 -0.002 0.000 0.330 140 I C 0.300 176.430 176.117 0.022 0.000 1.509 140 I CA -0.616 60.667 61.300 -0.027 0.000 1.126 140 I CB 0.535 38.498 38.000 -0.062 0.000 1.115 140 I HN 0.034 nan 8.210 nan 0.000 0.424 141 V N 3.458 123.415 119.914 0.071 0.000 2.963 141 V HA 0.142 4.261 4.120 -0.002 0.000 0.306 141 V C 0.832 176.963 176.094 0.062 0.000 1.077 141 V CA -0.165 62.168 62.300 0.056 0.000 1.124 141 V CB 0.674 32.523 31.823 0.043 0.000 0.987 141 V HN 0.699 nan 8.190 nan 0.000 0.487 142 R N 3.956 124.474 120.500 0.030 0.000 2.583 142 R HA 0.046 4.385 4.340 -0.002 0.000 0.274 142 R C 0.475 176.824 176.300 0.081 0.000 0.998 142 R CA -0.060 56.061 56.100 0.035 0.000 1.081 142 R CB -0.020 30.287 30.300 0.011 0.000 0.940 142 R HN 0.649 nan 8.270 nan 0.000 0.413 143 D N 2.694 123.146 120.400 0.085 0.000 2.158 143 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 143 D C 1.242 177.616 176.300 0.123 0.000 0.995 143 D CA 1.623 55.698 54.000 0.125 0.000 0.846 143 D CB -0.009 40.826 40.800 0.057 0.000 0.941 143 D HN 0.648 nan 8.370 nan 0.000 0.456 144 E N 0.808 121.041 120.200 0.055 0.000 2.171 144 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 144 E C 2.028 178.624 176.600 -0.006 0.000 0.997 144 E CA 1.176 57.589 56.400 0.022 0.000 0.810 144 E CB -0.358 29.343 29.700 0.002 0.000 0.738 144 E HN 0.293 nan 8.360 nan 0.000 0.467 145 A N 0.602 123.397 122.820 -0.041 0.000 2.024 145 A HA -0.221 4.097 4.320 -0.002 0.000 0.220 145 A C 1.557 179.005 177.584 -0.227 0.000 1.164 145 A CA 1.494 53.435 52.037 -0.160 0.000 0.643 145 A CB -0.591 18.268 19.000 -0.235 0.000 0.806 145 A HN 0.335 nan 8.150 nan 0.000 0.451 146 H N -1.178 117.877 119.070 -0.025 0.000 2.548 146 H HA 0.018 4.573 4.556 -0.002 0.000 0.265 146 H C -0.288 175.023 175.328 -0.027 0.000 0.969 146 H CA 0.639 56.673 56.048 -0.023 0.000 1.155 146 H CB 0.176 29.937 29.762 -0.002 0.000 1.394 146 H HN 0.448 nan 8.280 nan 0.000 0.570 147 D N 0.775 121.206 120.400 0.052 0.000 2.441 147 D HA 0.183 4.822 4.640 -0.002 0.000 0.221 147 D C 0.987 177.276 176.300 -0.018 0.000 1.156 147 D CA -0.275 53.738 54.000 0.021 0.000 0.896 147 D CB 0.779 41.590 40.800 0.018 0.000 1.028 147 D HN 0.130 nan 8.370 nan 0.000 0.509 148 A N 2.817 125.623 122.820 -0.023 0.000 2.209 148 A HA 0.134 4.453 4.320 -0.002 0.000 0.212 148 A C 1.784 179.347 177.584 -0.036 0.000 1.158 148 A CA 0.981 52.987 52.037 -0.050 0.000 0.742 148 A CB -0.049 18.918 19.000 -0.055 0.000 0.790 148 A HN 0.571 nan 8.150 nan 0.000 0.472 149 G N -1.401 107.386 108.800 -0.021 0.000 3.020 149 G HA2 0.355 4.314 3.960 -0.002 0.000 0.217 149 G HA3 0.355 4.314 3.960 -0.002 0.000 0.217 149 G C 0.261 175.148 174.900 -0.020 0.000 1.144 149 G CA -0.144 44.946 45.100 -0.016 0.000 0.760 149 G HN 0.363 nan 8.290 nan 0.000 0.548 150 L N 1.477 122.685 121.223 -0.025 0.000 2.325 150 L HA 0.397 4.736 4.340 -0.002 0.000 0.284 150 L C -0.208 176.640 176.870 -0.038 0.000 1.089 150 L CA -0.731 54.093 54.840 -0.026 0.000 0.836 150 L CB 0.398 42.444 42.059 -0.021 0.000 1.184 150 L HN 0.028 nan 8.230 nan 0.000 0.444 151 N N 5.743 124.423 118.700 -0.033 0.000 2.602 151 N HA 0.469 5.208 4.740 -0.002 0.000 0.238 151 N C -1.004 174.480 175.510 -0.044 0.000 1.084 151 N CA -0.279 52.747 53.050 -0.040 0.000 0.952 151 N CB 0.091 38.560 38.487 -0.029 0.000 1.244 151 N HN 0.610 nan 8.380 nan 0.000 0.512 152 I N -0.391 120.141 120.570 -0.064 0.000 2.769 152 I HA 0.735 4.904 4.170 -0.002 0.000 0.298 152 I C -0.219 175.829 176.117 -0.115 0.000 1.128 152 I CA -1.462 59.800 61.300 -0.063 0.000 1.031 152 I CB 1.910 39.887 38.000 -0.040 0.000 1.235 152 I HN 0.165 nan 8.210 nan 0.000 0.423 153 A N 3.839 126.584 122.820 -0.124 0.000 2.366 153 A HA 0.624 4.943 4.320 -0.002 0.000 0.249 153 A C 0.023 177.489 177.584 -0.197 0.000 1.084 153 A CA -0.188 51.677 52.037 -0.287 0.000 0.794 153 A CB -0.418 18.410 19.000 -0.286 0.000 1.034 153 A HN 0.933 nan 8.150 nan 0.000 0.491 154 F N -0.889 118.977 119.950 -0.139 0.000 3.004 154 F HA -0.229 4.297 4.527 -0.002 0.000 0.264 154 F C 1.403 177.121 175.800 -0.136 0.000 0.979 154 F CA 1.047 58.958 58.000 -0.148 0.000 0.896 154 F CB -1.259 37.676 39.000 -0.108 0.000 0.813 154 F HN 0.804 nan 8.300 nan 0.000 0.804 155 K N 0.828 121.179 120.400 -0.082 0.000 2.442 155 K HA -0.014 4.305 4.320 -0.002 0.000 0.198 155 K C 2.073 178.626 176.600 -0.079 0.000 1.042 155 K CA 1.038 57.275 56.287 -0.085 0.000 0.958 155 K CB -0.254 32.165 32.500 -0.136 0.000 0.766 155 K HN 0.554 nan 8.250 nan 0.000 0.474 156 G N 0.210 108.969 108.800 -0.068 0.000 2.920 156 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.208 156 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.208 156 G C -0.254 174.618 174.900 -0.046 0.000 1.159 156 G CA -0.224 44.835 45.100 -0.068 0.000 0.784 156 G HN 0.222 nan 8.290 nan 0.000 0.535 157 D N 0.329 120.716 120.400 -0.023 0.000 2.488 157 D HA 0.128 4.766 4.640 -0.002 0.000 0.238 157 D C 0.636 176.918 176.300 -0.030 0.000 1.138 157 D CA 0.109 54.089 54.000 -0.034 0.000 0.873 157 D CB 1.258 42.045 40.800 -0.021 0.000 1.183 157 D HN 0.057 nan 8.370 nan 0.000 0.458 158 I N 1.789 122.337 120.570 -0.037 0.000 2.634 158 I HA -0.051 4.117 4.170 -0.002 0.000 0.284 158 I C 0.803 176.907 176.117 -0.021 0.000 1.124 158 I CA -0.098 61.189 61.300 -0.021 0.000 1.417 158 I CB 0.622 38.610 38.000 -0.020 0.000 1.396 158 I HN 0.206 nan 8.210 nan 0.000 0.571 159 D N 6.754 127.147 120.400 -0.012 0.000 2.352 159 D HA 0.040 4.679 4.640 -0.002 0.000 0.245 159 D C 0.946 177.233 176.300 -0.021 0.000 1.224 159 D CA -0.212 53.780 54.000 -0.013 0.000 0.879 159 D CB 0.997 41.794 40.800 -0.005 0.000 1.057 159 D HN 0.321 nan 8.370 nan 0.000 0.491 160 L N 3.907 125.116 121.223 -0.023 0.000 2.187 160 L HA -0.159 4.180 4.340 -0.002 0.000 0.213 160 L C 1.992 178.847 176.870 -0.025 0.000 1.100 160 L CA 1.411 56.237 54.840 -0.023 0.000 0.765 160 L CB -0.499 41.547 42.059 -0.022 0.000 0.904 160 L HN 0.466 nan 8.230 nan 0.000 0.437 161 K N -0.347 120.039 120.400 -0.024 0.000 2.103 161 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 161 K C 2.084 178.660 176.600 -0.039 0.000 1.052 161 K CA 0.849 57.120 56.287 -0.027 0.000 0.945 161 K CB 0.080 32.567 32.500 -0.022 0.000 0.722 161 K HN 0.280 nan 8.250 nan 0.000 0.443 162 K N 0.630 121.006 120.400 -0.040 0.000 2.057 162 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 162 K C 2.057 178.611 176.600 -0.076 0.000 1.050 162 K CA 0.834 57.087 56.287 -0.056 0.000 0.935 162 K CB -0.167 32.305 32.500 -0.047 0.000 0.715 162 K HN 0.001 nan 8.250 nan 0.000 0.439 163 L N 1.930 123.114 121.223 -0.065 0.000 1.989 163 L HA -0.233 4.106 4.340 -0.002 0.000 0.211 163 L C 2.460 179.274 176.870 -0.092 0.000 1.071 163 L CA 1.866 56.661 54.840 -0.075 0.000 0.749 163 L CB -0.752 41.280 42.059 -0.045 0.000 0.890 163 L HN 0.112 nan 8.230 nan 0.000 0.431 164 Q N 0.164 119.922 119.800 -0.070 0.000 2.077 164 Q HA -0.300 4.039 4.340 -0.002 0.000 0.206 164 Q C 2.399 178.338 176.000 -0.101 0.000 0.989 164 Q CA 2.504 58.261 55.803 -0.076 0.000 0.853 164 Q CB -0.368 28.349 28.738 -0.036 0.000 0.907 164 Q HN 0.553 nan 8.270 nan 0.000 0.418 165 K N -0.751 119.595 120.400 -0.089 0.000 2.032 165 K HA -0.188 4.130 4.320 -0.002 0.000 0.209 165 K C 2.024 178.542 176.600 -0.136 0.000 1.048 165 K CA 1.394 57.623 56.287 -0.097 0.000 0.927 165 K CB -0.389 32.060 32.500 -0.084 0.000 0.712 165 K HN 0.296 nan 8.250 nan 0.000 0.441 166 L N 1.603 122.730 121.223 -0.160 0.000 2.013 166 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 166 L C 1.975 178.709 176.870 -0.227 0.000 1.073 166 L CA 1.713 56.421 54.840 -0.220 0.000 0.753 166 L CB -0.321 41.607 42.059 -0.219 0.000 0.890 166 L HN 0.258 nan 8.230 nan 0.000 0.432 167 I N -0.493 119.949 120.570 -0.213 0.000 2.226 167 I HA -0.279 3.889 4.170 -0.002 0.000 0.245 167 I C 1.994 177.990 176.117 -0.201 0.000 1.100 167 I CA 1.365 62.513 61.300 -0.253 0.000 1.374 167 I CB -0.678 37.064 38.000 -0.429 0.000 1.057 167 I HN 0.302 nan 8.210 nan 0.000 0.413 168 D N 0.784 121.088 120.400 -0.160 0.000 2.117 168 D HA -0.141 4.498 4.640 -0.002 0.000 0.198 168 D C 2.141 178.385 176.300 -0.094 0.000 0.982 168 D CA 1.221 55.159 54.000 -0.102 0.000 0.828 168 D CB -0.120 40.636 40.800 -0.074 0.000 0.967 168 D HN 0.449 nan 8.370 nan 0.000 0.464 169 E N -0.015 120.113 120.200 -0.121 0.000 2.122 169 E HA -0.030 4.319 4.350 -0.002 0.000 0.190 169 E C 1.715 178.238 176.600 -0.129 0.000 0.977 169 E CA 0.625 56.955 56.400 -0.117 0.000 0.820 169 E CB 0.298 29.918 29.700 -0.134 0.000 0.770 169 E HN 0.037 nan 8.360 nan 0.000 0.462 170 K N -0.293 119.997 120.400 -0.184 0.000 2.348 170 K HA 0.180 4.498 4.320 -0.002 0.000 0.194 170 K C 0.620 177.174 176.600 -0.076 0.000 1.052 170 K CA 0.698 56.880 56.287 -0.176 0.000 1.004 170 K CB 1.248 33.490 32.500 -0.431 0.000 0.873 170 K HN 0.178 nan 8.250 nan 0.000 0.523 171 G N 0.774 109.522 108.800 -0.087 0.000 2.785 171 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.686 171 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.686 171 G C 0.708 175.587 174.900 -0.036 0.000 1.155 171 G CA -0.213 44.861 45.100 -0.044 0.000 0.760 171 G HN 0.167 nan 8.290 nan 0.000 0.624 172 A N 0.942 123.746 122.820 -0.026 0.000 1.940 172 A HA 0.009 4.327 4.320 -0.002 0.000 0.219 172 A C 2.115 179.728 177.584 0.049 0.000 1.176 172 A CA 2.292 54.330 52.037 0.002 0.000 0.631 172 A CB -0.278 18.763 19.000 0.068 0.000 0.814 172 A HN 0.798 nan 8.150 nan 0.000 0.446 173 E N 0.585 120.819 120.200 0.057 0.000 2.338 173 E HA -0.100 4.248 4.350 -0.002 0.000 0.197 173 E C 0.706 177.353 176.600 0.077 0.000 1.007 173 E CA 0.609 57.050 56.400 0.068 0.000 0.849 173 E CB -0.333 29.403 29.700 0.059 0.000 0.774 173 E HN 0.628 nan 8.360 nan 0.000 0.506 174 N N 0.331 119.081 118.700 0.084 0.000 2.322 174 N HA 0.087 4.825 4.740 -0.002 0.000 0.194 174 N C 0.168 175.786 175.510 0.180 0.000 1.126 174 N CA 0.129 53.257 53.050 0.131 0.000 0.845 174 N CB 0.887 39.475 38.487 0.169 0.000 0.976 174 N HN 0.173 nan 8.380 nan 0.000 0.475 175 I N 0.793 121.435 120.570 0.120 0.000 2.312 175 I HA 0.220 4.389 4.170 -0.002 0.000 0.290 175 I C 1.273 177.462 176.117 0.121 0.000 1.008 175 I CA -0.509 60.859 61.300 0.114 0.000 1.226 175 I CB 1.716 39.748 38.000 0.053 0.000 1.371 175 I HN -0.102 nan 8.210 nan 0.000 0.468 176 A N 7.146 130.029 122.820 0.105 0.000 1.855 176 A HA -0.024 4.295 4.320 -0.002 0.000 0.215 176 A C 0.456 178.249 177.584 0.349 0.000 1.191 176 A CA 1.630 53.771 52.037 0.172 0.000 0.613 176 A CB -0.131 18.924 19.000 0.092 0.000 0.829 176 A HN 0.783 nan 8.150 nan 0.000 0.442 177 Y N -4.347 116.071 120.300 0.196 0.000 2.741 177 Y HA 0.636 5.184 4.550 -0.002 0.000 0.339 177 Y C -1.176 174.844 175.900 0.201 0.000 1.226 177 Y CA -2.186 56.053 58.100 0.232 0.000 1.072 177 Y CB 0.457 39.175 38.460 0.430 0.000 1.331 177 Y HN -0.049 nan 8.280 nan 0.000 0.453 178 I N 2.207 123.003 120.570 0.375 0.000 2.353 178 I HA 0.293 4.462 4.170 -0.002 0.000 0.293 178 I C -0.245 176.165 176.117 0.488 0.000 0.992 178 I CA -1.082 60.387 61.300 0.282 0.000 1.268 178 I CB 0.966 39.078 38.000 0.186 0.000 1.387 178 I HN 0.860 nan 8.210 nan 0.000 0.478 179 C N 8.206 127.758 119.300 0.421 0.000 2.239 179 C HA 0.563 5.022 4.460 -0.002 0.000 0.323 179 C C -0.115 175.054 174.990 0.298 0.000 1.205 179 C CA -0.621 58.687 59.018 0.483 0.000 1.584 179 C CB -0.613 27.435 27.740 0.514 0.000 2.201 179 C HN 0.739 nan 8.230 nan 0.000 0.475 180 L N 6.663 128.022 121.223 0.226 0.000 2.276 180 L HA 0.682 5.021 4.340 -0.002 0.000 0.286 180 L C 0.381 177.195 176.870 -0.094 0.000 1.024 180 L CA -0.011 54.820 54.840 -0.016 0.000 0.826 180 L CB 1.132 43.040 42.059 -0.251 0.000 1.211 180 L HN 0.837 nan 8.230 nan 0.000 0.422 181 A N 5.171 127.964 122.820 -0.045 0.000 2.301 181 A HA 0.625 4.943 4.320 -0.002 0.000 0.298 181 A C -0.619 176.897 177.584 -0.115 0.000 1.185 181 A CA -0.451 51.559 52.037 -0.044 0.000 0.830 181 A CB 0.920 19.915 19.000 -0.008 0.000 1.112 181 A HN 0.647 nan 8.150 nan 0.000 0.508 182 V N 1.622 121.475 119.914 -0.101 0.000 2.409 182 V HA 0.659 4.778 4.120 -0.002 0.000 0.290 182 V C 0.233 176.316 176.094 -0.018 0.000 1.017 182 V CA -0.045 62.200 62.300 -0.091 0.000 0.841 182 V CB 0.127 31.855 31.823 -0.158 0.000 1.003 182 V HN 1.055 nan 8.190 nan 0.000 0.426 183 T N 1.736 116.287 114.554 -0.004 0.000 2.729 183 T HA 0.556 4.904 4.350 -0.002 0.000 0.298 183 T C 0.195 174.861 174.700 -0.056 0.000 1.013 183 T CA -0.480 61.609 62.100 -0.018 0.000 0.957 183 T CB 1.418 70.307 68.868 0.035 0.000 1.130 183 T HN 0.705 nan 8.240 nan 0.000 0.526 184 V N 2.958 122.836 119.914 -0.060 0.000 2.334 184 V HA 0.198 4.317 4.120 -0.002 0.000 0.267 184 V C 1.572 177.637 176.094 -0.049 0.000 1.040 184 V CA -0.643 61.616 62.300 -0.067 0.000 0.866 184 V CB 0.216 31.990 31.823 -0.081 0.000 1.019 184 V HN 0.901 nan 8.190 nan 0.000 0.468 185 N N 4.072 122.740 118.700 -0.054 0.000 2.069 185 N HA -0.146 4.593 4.740 -0.002 0.000 0.191 185 N C 1.517 177.034 175.510 0.011 0.000 1.031 185 N CA 1.663 54.725 53.050 0.019 0.000 0.852 185 N CB -0.069 38.376 38.487 -0.071 0.000 1.018 185 N HN 0.610 nan 8.380 nan 0.000 0.423 186 L N 0.531 121.705 121.223 -0.081 0.000 2.395 186 L HA 0.209 4.548 4.340 -0.002 0.000 0.218 186 L C 1.725 178.428 176.870 -0.279 0.000 1.130 186 L CA 1.010 55.741 54.840 -0.181 0.000 0.826 186 L CB -0.531 41.362 42.059 -0.276 0.000 0.941 186 L HN 0.168 nan 8.230 nan 0.000 0.451 187 A N -0.964 121.708 122.820 -0.245 0.000 2.238 187 A HA 0.442 4.761 4.320 -0.002 0.000 0.208 187 A C 1.574 178.974 177.584 -0.307 0.000 1.177 187 A CA 0.500 52.375 52.037 -0.270 0.000 0.804 187 A CB -0.809 18.058 19.000 -0.223 0.000 0.823 187 A HN 0.702 nan 8.150 nan 0.000 0.482 188 G N -2.302 106.270 108.800 -0.379 0.000 2.131 188 G HA2 0.264 4.222 3.960 -0.002 0.000 0.201 188 G HA3 0.264 4.222 3.960 -0.002 0.000 0.201 188 G C 1.138 176.062 174.900 0.039 0.000 1.000 188 G CA 0.327 45.226 45.100 -0.334 0.000 0.680 188 G HN 2.123 nan 8.290 nan 0.000 0.514 189 G N -1.187 107.689 108.800 0.126 0.000 2.370 189 G HA2 0.017 3.976 3.960 -0.002 0.000 0.268 189 G HA3 0.017 3.976 3.960 -0.002 0.000 0.268 189 G C -0.090 174.816 174.900 0.009 0.000 1.122 189 G CA 0.475 45.718 45.100 0.238 0.000 0.963 189 G HN 0.989 nan 8.290 nan 0.000 0.500 190 Q N 0.269 120.009 119.800 -0.100 0.000 2.256 190 Q HA 0.439 4.778 4.340 -0.002 0.000 0.254 190 Q C -2.006 173.858 176.000 -0.227 0.000 0.916 190 Q CA -1.850 53.812 55.803 -0.235 0.000 0.932 190 Q CB 2.158 30.777 28.738 -0.199 0.000 1.207 190 Q HN 0.412 nan 8.270 nan 0.000 0.426 191 P HA 0.175 nan 4.420 nan 0.000 0.274 191 P C -0.521 176.813 177.300 0.058 0.000 1.237 191 P CA -0.345 62.669 63.100 -0.143 0.000 0.793 191 P CB 0.925 32.484 31.700 -0.234 0.000 0.977 192 V N 1.160 121.116 119.914 0.071 0.000 2.513 192 V HA 0.276 4.395 4.120 -0.002 0.000 0.299 192 V C 0.822 176.836 176.094 -0.133 0.000 1.035 192 V CA -0.500 61.793 62.300 -0.012 0.000 0.889 192 V CB 1.391 33.131 31.823 -0.138 0.000 0.988 192 V HN 0.728 nan 8.190 nan 0.000 0.440 193 S N 4.150 119.610 115.700 -0.400 0.000 2.592 193 S HA 0.266 4.734 4.470 -0.002 0.000 0.271 193 S C 0.925 175.223 174.600 -0.504 0.000 1.326 193 S CA -0.374 57.308 58.200 -0.863 0.000 1.024 193 S CB 0.987 63.593 63.200 -0.990 0.000 0.921 193 S HN 0.668 nan 8.310 nan 0.000 0.527 194 M N 2.770 122.053 119.600 -0.528 0.000 2.149 194 M HA -0.013 4.465 4.480 -0.002 0.000 0.261 194 M C 2.148 178.283 176.300 -0.274 0.000 1.064 194 M CA 2.099 57.198 55.300 -0.335 0.000 1.102 194 M CB -1.317 31.072 32.600 -0.351 0.000 1.369 194 M HN 0.978 nan 8.290 nan 0.000 0.408 195 A N -0.057 122.619 122.820 -0.241 0.000 1.917 195 A HA -0.254 4.064 4.320 -0.002 0.000 0.219 195 A C 2.159 179.611 177.584 -0.221 0.000 1.182 195 A CA 2.229 54.154 52.037 -0.186 0.000 0.633 195 A CB -1.337 17.581 19.000 -0.137 0.000 0.819 195 A HN 0.759 nan 8.150 nan 0.000 0.448 196 N N -0.845 117.715 118.700 -0.234 0.000 2.142 196 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 196 N C 1.926 177.318 175.510 -0.196 0.000 1.023 196 N CA 1.586 54.524 53.050 -0.186 0.000 0.852 196 N CB -0.172 38.215 38.487 -0.166 0.000 0.998 196 N HN 0.548 nan 8.380 nan 0.000 0.424 197 M N 0.499 119.953 119.600 -0.242 0.000 2.117 197 M HA -0.154 4.324 4.480 -0.002 0.000 0.262 197 M C 2.454 178.506 176.300 -0.413 0.000 1.065 197 M CA 1.297 56.474 55.300 -0.205 0.000 1.114 197 M CB -0.323 32.230 32.600 -0.078 0.000 1.361 197 M HN 0.141 nan 8.290 nan 0.000 0.408 198 R N 0.713 120.748 120.500 -0.775 0.000 2.075 198 R HA -0.118 4.221 4.340 -0.002 0.000 0.232 198 R C 2.154 178.273 176.300 -0.302 0.000 1.126 198 R CA 1.607 57.202 56.100 -0.841 0.000 0.963 198 R CB -0.262 29.578 30.300 -0.767 0.000 0.858 198 R HN 0.348 nan 8.270 nan 0.000 0.435 199 A N 0.471 123.165 122.820 -0.211 0.000 1.902 199 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 199 A C 2.277 179.825 177.584 -0.060 0.000 1.181 199 A CA 1.621 53.594 52.037 -0.106 0.000 0.623 199 A CB -0.551 18.395 19.000 -0.090 0.000 0.818 199 A HN 0.234 nan 8.150 nan 0.000 0.443 200 V N 0.084 119.961 119.914 -0.061 0.000 2.358 200 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 200 V C 2.672 178.787 176.094 0.036 0.000 1.047 200 V CA 2.359 64.658 62.300 -0.001 0.000 1.035 200 V CB -0.820 31.013 31.823 0.016 0.000 0.658 200 V HN 0.689 nan 8.190 nan 0.000 0.452 201 R N 0.780 121.300 120.500 0.032 0.000 2.081 201 R HA -0.183 4.156 4.340 -0.002 0.000 0.235 201 R C 2.089 178.428 176.300 0.064 0.000 1.131 201 R CA 2.016 58.168 56.100 0.085 0.000 0.960 201 R CB -0.492 29.916 30.300 0.180 0.000 0.856 201 R HN 0.609 nan 8.270 nan 0.000 0.436 202 E N -0.350 119.868 120.200 0.031 0.000 2.072 202 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 202 E C 1.810 178.433 176.600 0.038 0.000 0.985 202 E CA 1.256 57.673 56.400 0.030 0.000 0.801 202 E CB -0.193 29.511 29.700 0.008 0.000 0.750 202 E HN 0.193 nan 8.360 nan 0.000 0.452 203 L N 1.052 122.304 121.223 0.049 0.000 1.994 203 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 203 L C 2.551 179.520 176.870 0.165 0.000 1.071 203 L CA 2.472 57.372 54.840 0.099 0.000 0.745 203 L CB -1.093 41.015 42.059 0.082 0.000 0.892 203 L HN 0.244 nan 8.230 nan 0.000 0.431 204 T N -2.656 111.971 114.554 0.121 0.000 2.684 204 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 204 T C 1.931 176.701 174.700 0.118 0.000 1.036 204 T CA 1.916 64.093 62.100 0.128 0.000 1.148 204 T CB -1.260 67.665 68.868 0.094 0.000 0.863 204 T HN 0.492 nan 8.240 nan 0.000 0.436 205 E N 1.831 122.076 120.200 0.076 0.000 2.085 205 E HA 0.058 4.407 4.350 -0.002 0.000 0.194 205 E C 2.438 179.051 176.600 0.022 0.000 0.994 205 E CA 1.772 58.201 56.400 0.048 0.000 0.801 205 E CB -1.339 28.384 29.700 0.039 0.000 0.743 205 E HN 0.920 nan 8.360 nan 0.000 0.453 206 A N -0.170 122.644 122.820 -0.010 0.000 2.070 206 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 206 A C 1.910 179.338 177.584 -0.260 0.000 1.159 206 A CA 1.499 53.454 52.037 -0.136 0.000 0.656 206 A CB -0.463 18.421 19.000 -0.194 0.000 0.800 206 A HN 0.695 nan 8.150 nan 0.000 0.453 207 H N -1.914 117.167 119.070 0.019 0.000 2.652 207 H HA 0.272 4.827 4.556 -0.002 0.000 0.274 207 H C 1.492 176.838 175.328 0.030 0.000 1.021 207 H CA 0.477 56.538 56.048 0.021 0.000 1.187 207 H CB 0.324 30.097 29.762 0.018 0.000 1.505 207 H HN 0.606 nan 8.280 nan 0.000 0.530 208 G N 1.887 110.754 108.800 0.111 0.000 2.160 208 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.251 208 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.251 208 G C 0.188 175.148 174.900 0.100 0.000 1.008 208 G CA 0.181 45.333 45.100 0.088 0.000 0.724 208 G HN 0.321 nan 8.290 nan 0.000 0.514 209 I N 0.530 121.170 120.570 0.116 0.000 2.440 209 I HA 0.335 4.504 4.170 -0.002 0.000 0.294 209 I C 0.618 176.789 176.117 0.090 0.000 0.995 209 I CA -0.836 60.533 61.300 0.116 0.000 1.306 209 I CB 1.013 39.081 38.000 0.113 0.000 1.407 209 I HN -0.157 nan 8.210 nan 0.000 0.501 210 K N 4.564 125.028 120.400 0.108 0.000 2.118 210 K HA 0.552 4.871 4.320 -0.002 0.000 0.264 210 K C -0.771 175.820 176.600 -0.016 0.000 1.000 210 K CA -0.552 55.726 56.287 -0.015 0.000 0.929 210 K CB 1.857 34.367 32.500 0.017 0.000 1.021 210 K HN 0.273 nan 8.250 nan 0.000 0.463 211 V N 3.388 123.144 119.914 -0.263 0.000 2.531 211 V HA 0.421 4.539 4.120 -0.002 0.000 0.301 211 V C -1.077 174.773 176.094 -0.408 0.000 1.034 211 V CA -0.805 61.441 62.300 -0.091 0.000 0.865 211 V CB 0.968 32.838 31.823 0.077 0.000 0.995 211 V HN 0.504 nan 8.190 nan 0.000 0.424 212 F N 3.640 123.728 119.950 0.229 0.000 2.520 212 F HA 0.670 5.196 4.527 -0.002 0.000 0.322 212 F C -0.439 175.602 175.800 0.402 0.000 1.103 212 F CA -0.813 57.267 58.000 0.132 0.000 0.926 212 F CB 1.708 40.608 39.000 -0.167 0.000 1.154 212 F HN 0.315 nan 8.300 nan 0.000 0.453 213 Y N 1.096 121.579 120.300 0.304 0.000 2.334 213 Y HA 0.230 4.779 4.550 -0.002 0.000 0.328 213 Y C 0.151 176.187 175.900 0.228 0.000 1.130 213 Y CA -1.711 56.555 58.100 0.276 0.000 1.163 213 Y CB 0.947 39.628 38.460 0.368 0.000 1.207 213 Y HN 0.416 nan 8.280 nan 0.000 0.471 214 D N 2.126 122.703 120.400 0.295 0.000 2.393 214 D HA 0.326 4.965 4.640 -0.002 0.000 0.232 214 D C 0.359 176.758 176.300 0.166 0.000 1.192 214 D CA -0.061 54.041 54.000 0.171 0.000 0.882 214 D CB 0.836 41.692 40.800 0.093 0.000 1.038 214 D HN 0.610 nan 8.370 nan 0.000 0.499 215 A N 3.194 126.147 122.820 0.220 0.000 2.278 215 A HA 0.037 4.356 4.320 -0.002 0.000 0.212 215 A C 1.961 179.646 177.584 0.168 0.000 1.213 215 A CA 0.138 52.361 52.037 0.310 0.000 0.840 215 A CB -0.239 18.997 19.000 0.394 0.000 0.866 215 A HN 0.576 nan 8.150 nan 0.000 0.489 216 T N 0.554 115.131 114.554 0.039 0.000 2.653 216 T HA -0.188 4.160 4.350 -0.002 0.000 0.268 216 T C 1.354 176.055 174.700 0.002 0.000 1.035 216 T CA 1.735 63.815 62.100 -0.034 0.000 1.154 216 T CB -0.172 68.616 68.868 -0.134 0.000 0.862 216 T HN 0.569 nan 8.240 nan 0.000 0.441 217 R N 0.612 121.113 120.500 0.002 0.000 2.865 217 R HA 0.243 4.582 4.340 -0.002 0.000 0.370 217 R C 1.790 178.155 176.300 0.109 0.000 1.168 217 R CA -0.211 55.912 56.100 0.039 0.000 1.058 217 R CB -0.250 30.024 30.300 -0.043 0.000 1.419 217 R HN 0.558 nan 8.270 nan 0.000 0.580 218 C N -2.615 116.780 119.300 0.159 0.000 2.432 218 C HA 0.038 4.496 4.460 -0.002 0.000 0.282 218 C C 2.052 177.148 174.990 0.176 0.000 1.388 218 C CA -0.140 58.971 59.018 0.155 0.000 1.777 218 C CB -0.685 27.204 27.740 0.248 0.000 1.882 218 C HN 0.244 nan 8.230 nan 0.000 0.520 219 V N 1.194 121.245 119.914 0.228 0.000 2.446 219 V HA -0.109 4.010 4.120 -0.002 0.000 0.244 219 V C 2.743 178.967 176.094 0.216 0.000 1.039 219 V CA 2.035 64.481 62.300 0.244 0.000 1.045 219 V CB -0.842 31.155 31.823 0.289 0.000 0.681 219 V HN 0.515 nan 8.190 nan 0.000 0.459 220 E N 0.682 121.001 120.200 0.198 0.000 2.097 220 E HA -0.301 4.048 4.350 -0.002 0.000 0.196 220 E C 2.067 178.877 176.600 0.350 0.000 1.000 220 E CA 1.826 58.355 56.400 0.214 0.000 0.804 220 E CB -0.292 29.550 29.700 0.237 0.000 0.740 220 E HN 0.649 nan 8.360 nan 0.000 0.454 221 N N 0.160 119.043 118.700 0.304 0.000 2.069 221 N HA -0.193 4.546 4.740 -0.002 0.000 0.191 221 N C 1.691 177.353 175.510 0.252 0.000 1.031 221 N CA 1.581 54.810 53.050 0.299 0.000 0.852 221 N CB -0.084 38.476 38.487 0.121 0.000 1.018 221 N HN 0.170 nan 8.380 nan 0.000 0.423 222 A N -0.654 122.267 122.820 0.168 0.000 1.933 222 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 222 A C 2.099 179.762 177.584 0.131 0.000 1.175 222 A CA 1.336 53.442 52.037 0.115 0.000 0.628 222 A CB -1.151 17.931 19.000 0.136 0.000 0.814 222 A HN 0.625 nan 8.150 nan 0.000 0.444 223 Y N -0.546 119.804 120.300 0.084 0.000 2.145 223 Y HA -0.219 4.330 4.550 -0.002 0.000 0.286 223 Y C 1.896 177.793 175.900 -0.005 0.000 1.145 223 Y CA 1.915 60.017 58.100 0.003 0.000 1.148 223 Y CB -0.499 37.863 38.460 -0.163 0.000 0.981 223 Y HN 0.270 nan 8.280 nan 0.000 0.507 224 F N 0.049 119.999 119.950 -0.000 0.000 2.126 224 F HA -0.248 4.277 4.527 -0.002 0.000 0.299 224 F C 2.310 178.134 175.800 0.040 0.000 1.096 224 F CA 1.738 59.705 58.000 -0.055 0.000 1.255 224 F CB -0.741 38.269 39.000 0.016 0.000 0.997 224 F HN 0.051 nan 8.300 nan 0.000 0.479 225 I N -0.087 120.648 120.570 0.276 0.000 2.163 225 I HA -0.349 3.820 4.170 -0.002 0.000 0.243 225 I C 2.513 178.638 176.117 0.013 0.000 1.085 225 I CA 1.598 62.948 61.300 0.083 0.000 1.347 225 I CB -0.524 37.306 38.000 -0.284 0.000 1.044 225 I HN 0.068 nan 8.210 nan 0.000 0.408 226 K N 1.040 121.415 120.400 -0.042 0.000 2.063 226 K HA -0.272 4.047 4.320 -0.002 0.000 0.208 226 K C 2.143 178.705 176.600 -0.063 0.000 1.048 226 K CA 1.902 58.184 56.287 -0.007 0.000 0.928 226 K CB -0.105 32.393 32.500 -0.004 0.000 0.713 226 K HN 0.293 nan 8.250 nan 0.000 0.442 227 E N -0.295 119.745 120.200 -0.266 0.000 2.107 227 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 227 E C 1.444 178.040 176.600 -0.008 0.000 0.982 227 E CA 1.195 57.469 56.400 -0.210 0.000 0.809 227 E CB 0.277 29.704 29.700 -0.455 0.000 0.756 227 E HN 0.429 nan 8.360 nan 0.000 0.459 228 Q N -0.686 119.167 119.800 0.089 0.000 2.211 228 Q HA 0.144 4.483 4.340 -0.002 0.000 0.242 228 Q C -0.268 175.927 176.000 0.324 0.000 0.825 228 Q CA -0.146 55.757 55.803 0.167 0.000 0.951 228 Q CB 1.173 29.942 28.738 0.051 0.000 1.130 228 Q HN 0.050 nan 8.270 nan 0.000 0.496 229 E N 2.115 122.528 120.200 0.355 0.000 2.146 229 E HA 0.052 4.401 4.350 -0.002 0.000 0.282 229 E C -0.504 176.295 176.600 0.331 0.000 0.989 229 E CA -0.332 56.246 56.400 0.297 0.000 0.799 229 E CB 0.789 30.496 29.700 0.012 0.000 1.088 229 E HN -0.074 nan 8.360 nan 0.000 0.397 230 Q N 3.005 122.938 119.800 0.222 0.000 2.283 230 Q HA -0.036 4.303 4.340 -0.002 0.000 0.301 230 Q C 0.580 176.637 176.000 0.095 0.000 1.063 230 Q CA 1.777 57.662 55.803 0.137 0.000 0.952 230 Q CB 0.772 29.556 28.738 0.076 0.000 1.166 230 Q HN 0.960 nan 8.270 nan 0.000 0.381 231 G N 3.919 112.710 108.800 -0.015 0.000 2.194 231 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.236 231 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.236 231 G C 0.192 174.846 174.900 -0.410 0.000 0.987 231 G CA 0.173 45.134 45.100 -0.230 0.000 0.635 231 G HN 0.595 nan 8.290 nan 0.000 0.520 232 F N 1.904 121.852 119.950 -0.003 0.000 2.664 232 F HA 0.232 4.758 4.527 -0.002 0.000 0.303 232 F C 2.239 178.029 175.800 -0.016 0.000 1.092 232 F CA 0.637 58.635 58.000 -0.003 0.000 1.305 232 F CB 0.409 39.412 39.000 0.006 0.000 1.054 232 F HN 0.301 nan 8.300 nan 0.000 0.565 233 E N 0.734 120.974 120.200 0.068 0.000 2.204 233 E HA -0.205 4.143 4.350 -0.002 0.000 0.194 233 E C 1.007 177.595 176.600 -0.020 0.000 0.989 233 E CA 1.312 57.724 56.400 0.019 0.000 0.824 233 E CB -0.755 28.949 29.700 0.005 0.000 0.756 233 E HN 0.463 nan 8.360 nan 0.000 0.477 234 N N 1.088 119.772 118.700 -0.027 0.000 2.314 234 N HA -0.015 4.724 4.740 -0.002 0.000 0.200 234 N C -0.223 175.278 175.510 -0.015 0.000 1.135 234 N CA -0.051 52.979 53.050 -0.035 0.000 0.835 234 N CB 0.223 38.684 38.487 -0.044 0.000 0.989 234 N HN -0.125 nan 8.380 nan 0.000 0.478 235 K N 1.020 121.433 120.400 0.022 0.000 2.159 235 K HA 0.235 4.554 4.320 -0.002 0.000 0.266 235 K C 0.210 176.853 176.600 0.073 0.000 0.975 235 K CA -0.451 55.879 56.287 0.071 0.000 0.865 235 K CB 1.871 34.478 32.500 0.179 0.000 1.087 235 K HN 0.296 nan 8.250 nan 0.000 0.446 236 S N 2.309 118.054 115.700 0.076 0.000 2.600 236 S HA 0.177 4.646 4.470 -0.002 0.000 0.265 236 S C 1.622 176.312 174.600 0.151 0.000 1.325 236 S CA -0.661 57.596 58.200 0.096 0.000 1.002 236 S CB 0.484 63.739 63.200 0.091 0.000 0.921 236 S HN 0.411 nan 8.310 nan 0.000 0.554 237 I N 1.336 122.026 120.570 0.201 0.000 2.208 237 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 237 I C 2.871 179.112 176.117 0.207 0.000 1.097 237 I CA 1.878 63.316 61.300 0.231 0.000 1.363 237 I CB -2.294 35.883 38.000 0.294 0.000 1.051 237 I HN 0.884 nan 8.210 nan 0.000 0.413 238 A N 0.517 123.452 122.820 0.193 0.000 1.908 238 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 238 A C 2.268 179.959 177.584 0.178 0.000 1.181 238 A CA 1.788 53.937 52.037 0.188 0.000 0.627 238 A CB -0.664 18.423 19.000 0.144 0.000 0.818 238 A HN 0.479 nan 8.150 nan 0.000 0.445 239 E N -0.515 119.770 120.200 0.142 0.000 2.110 239 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 239 E C 1.860 178.565 176.600 0.175 0.000 0.988 239 E CA 1.199 57.679 56.400 0.133 0.000 0.804 239 E CB -0.257 29.504 29.700 0.102 0.000 0.745 239 E HN 0.711 nan 8.360 nan 0.000 0.458 240 I N 0.296 120.970 120.570 0.174 0.000 2.202 240 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 240 I C 2.280 178.448 176.117 0.084 0.000 1.091 240 I CA 0.685 62.068 61.300 0.139 0.000 1.368 240 I CB -0.156 37.903 38.000 0.097 0.000 1.058 240 I HN -0.008 nan 8.210 nan 0.000 0.410 241 V N 0.412 120.403 119.914 0.128 0.000 2.287 241 V HA -0.376 3.742 4.120 -0.002 0.000 0.248 241 V C 2.490 178.664 176.094 0.134 0.000 1.053 241 V CA 2.531 64.906 62.300 0.124 0.000 1.027 241 V CB -0.904 31.094 31.823 0.291 0.000 0.646 241 V HN 0.507 nan 8.190 nan 0.000 0.447 242 H N -0.224 118.910 119.070 0.106 0.000 2.389 242 H HA -0.161 4.393 4.556 -0.002 0.000 0.299 242 H C 2.365 177.656 175.328 -0.063 0.000 1.081 242 H CA 2.009 58.092 56.048 0.059 0.000 1.345 242 H CB 0.112 29.903 29.762 0.048 0.000 1.393 242 H HN 0.536 nan 8.280 nan 0.000 0.520 243 E N -0.083 120.149 120.200 0.054 0.000 2.077 243 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 243 E C 2.110 178.591 176.600 -0.198 0.000 0.989 243 E CA 1.220 57.576 56.400 -0.073 0.000 0.800 243 E CB -0.002 29.761 29.700 0.106 0.000 0.746 243 E HN 0.527 nan 8.360 nan 0.000 0.452 244 M N -0.254 119.278 119.600 -0.113 0.000 2.082 244 M HA -0.209 4.270 4.480 -0.002 0.000 0.258 244 M C 1.943 178.095 176.300 -0.245 0.000 1.071 244 M CA 1.723 56.950 55.300 -0.120 0.000 1.103 244 M CB -0.386 31.985 32.600 -0.382 0.000 1.307 244 M HN 0.141 nan 8.290 nan 0.000 0.409 245 F N 0.146 119.940 119.950 -0.260 0.000 2.502 245 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 245 F C 2.806 178.218 175.800 -0.647 0.000 1.111 245 F CA 1.167 58.845 58.000 -0.537 0.000 1.445 245 F CB -1.098 37.419 39.000 -0.805 0.000 1.081 245 F HN 0.266 nan 8.300 nan 0.000 0.558 246 S N -0.941 114.457 115.700 -0.504 0.000 2.474 246 S HA -0.210 4.259 4.470 -0.002 0.000 0.235 246 S C 1.321 175.629 174.600 -0.486 0.000 0.997 246 S CA 0.842 58.714 58.200 -0.548 0.000 0.949 246 S CB -0.917 61.915 63.200 -0.613 0.000 0.766 246 S HN 0.413 nan 8.310 nan 0.000 0.517 247 Y N 2.007 122.221 120.300 -0.143 0.000 2.470 247 Y HA 0.671 5.220 4.550 -0.002 0.000 0.284 247 Y C 0.974 176.780 175.900 -0.157 0.000 1.188 247 Y CA -0.610 57.441 58.100 -0.081 0.000 1.269 247 Y CB -0.504 37.971 38.460 0.025 0.000 1.094 247 Y HN 0.454 nan 8.280 nan 0.000 0.518 248 A N -0.635 122.075 122.820 -0.184 0.000 2.423 248 A HA 0.494 4.813 4.320 -0.002 0.000 0.304 248 A C 0.277 177.830 177.584 -0.051 0.000 1.104 248 A CA -0.621 51.264 52.037 -0.254 0.000 0.757 248 A CB 1.075 19.670 19.000 -0.675 0.000 1.313 248 A HN 0.160 nan 8.150 nan 0.000 0.423 249 D N 0.080 120.328 120.400 -0.252 0.000 2.348 249 D HA 0.321 4.960 4.640 -0.002 0.000 0.211 249 D C 0.812 176.976 176.300 -0.227 0.000 0.998 249 D CA 1.664 55.496 54.000 -0.281 0.000 0.873 249 D CB 0.808 41.257 40.800 -0.585 0.000 0.925 249 D HN 0.874 nan 8.370 nan 0.000 0.524 250 G N -0.285 108.327 108.800 -0.313 0.000 2.321 250 G HA2 0.383 4.342 3.960 -0.002 0.000 0.296 250 G HA3 0.383 4.342 3.960 -0.002 0.000 0.296 250 G C -1.487 173.211 174.900 -0.335 0.000 1.287 250 G CA -0.206 44.544 45.100 -0.583 0.000 0.846 250 G HN 0.268 nan 8.290 nan 0.000 0.508 251 C N -1.470 117.623 119.300 -0.344 0.000 3.321 251 C HA 0.981 5.439 4.460 -0.002 0.000 0.329 251 C C 0.035 175.015 174.990 -0.017 0.000 1.394 251 C CA 0.083 59.103 59.018 0.003 0.000 1.291 251 C CB 1.208 29.005 27.740 0.095 0.000 1.606 251 C HN 1.812 nan 8.230 nan 0.000 0.463 252 T N -0.522 114.045 114.554 0.023 0.000 2.885 252 T HA 0.759 5.107 4.350 -0.002 0.000 0.285 252 T C -0.823 173.805 174.700 -0.119 0.000 1.019 252 T CA -0.315 61.744 62.100 -0.069 0.000 1.010 252 T CB 1.658 70.484 68.868 -0.070 0.000 1.022 252 T HN 1.632 nan 8.240 nan 0.000 0.466 253 M N 2.292 121.695 119.600 -0.327 0.000 2.271 253 M HA 0.559 5.038 4.480 -0.002 0.000 0.285 253 M C -0.685 175.369 176.300 -0.409 0.000 1.059 253 M CA -0.388 54.648 55.300 -0.441 0.000 0.940 253 M CB 2.449 34.466 32.600 -0.972 0.000 1.636 253 M HN 0.679 nan 8.290 nan 0.000 0.460 254 S N 3.311 118.865 115.700 -0.244 0.000 2.473 254 S HA 0.459 4.927 4.470 -0.002 0.000 0.312 254 S C 1.183 175.689 174.600 -0.157 0.000 1.087 254 S CA 0.096 58.183 58.200 -0.189 0.000 1.077 254 S CB -0.155 62.964 63.200 -0.134 0.000 1.065 254 S HN 1.038 nan 8.310 nan 0.000 0.510 255 G N 4.295 112.995 108.800 -0.168 0.000 2.479 255 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.220 255 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.220 255 G C 1.292 176.173 174.900 -0.031 0.000 1.115 255 G CA 0.467 45.524 45.100 -0.072 0.000 0.757 255 G HN 0.750 nan 8.290 nan 0.000 0.560 256 K N -0.246 120.129 120.400 -0.041 0.000 2.442 256 K HA -0.061 4.258 4.320 -0.002 0.000 0.199 256 K C 1.861 178.456 176.600 -0.009 0.000 1.044 256 K CA 0.839 57.114 56.287 -0.020 0.000 0.941 256 K CB 0.058 32.550 32.500 -0.014 0.000 0.759 256 K HN 0.191 nan 8.250 nan 0.000 0.472 257 K N 0.349 120.739 120.400 -0.016 0.000 3.623 257 K HA 0.056 4.375 4.320 -0.002 0.000 0.187 257 K C 1.259 177.885 176.600 0.044 0.000 1.136 257 K CA 0.505 56.792 56.287 0.000 0.000 1.555 257 K CB -0.304 32.169 32.500 -0.045 0.000 2.144 257 K HN -0.201 nan 8.250 nan 0.000 0.483 258 D N 0.055 120.497 120.400 0.071 0.000 2.348 258 D HA -0.063 4.575 4.640 -0.002 0.000 0.216 258 D C 0.831 177.209 176.300 0.130 0.000 0.970 258 D CA 0.596 54.679 54.000 0.138 0.000 0.889 258 D CB -0.149 40.763 40.800 0.187 0.000 0.912 258 D HN 0.180 nan 8.370 nan 0.000 0.524 259 C N 0.006 119.357 119.300 0.086 0.000 2.576 259 C HA 0.169 4.627 4.460 -0.002 0.000 0.267 259 C C 1.380 176.362 174.990 -0.014 0.000 1.364 259 C CA -0.268 58.782 59.018 0.053 0.000 1.723 259 C CB -1.531 26.250 27.740 0.068 0.000 1.778 259 C HN 0.422 nan 8.230 nan 0.000 0.572 260 L N -0.315 120.898 121.223 -0.016 0.000 3.717 260 L HA -0.176 4.163 4.340 -0.002 0.000 0.411 260 L C 0.110 176.931 176.870 -0.083 0.000 1.233 260 L CA 0.063 54.862 54.840 -0.068 0.000 0.917 260 L CB -2.093 39.871 42.059 -0.159 0.000 1.902 260 L HN 0.420 nan 8.230 nan 0.000 0.894 261 V N -5.449 114.431 119.914 -0.057 0.000 3.155 261 V HA 0.493 4.611 4.120 -0.002 0.000 0.313 261 V C 0.805 176.873 176.094 -0.044 0.000 1.162 261 V CA -0.191 62.064 62.300 -0.075 0.000 1.048 261 V CB 1.932 33.711 31.823 -0.074 0.000 1.092 261 V HN 0.179 nan 8.190 nan 0.000 0.447 262 N N -0.004 118.667 118.700 -0.048 0.000 2.325 262 N HA 0.454 5.193 4.740 -0.002 0.000 0.182 262 N C -0.349 175.165 175.510 0.006 0.000 1.088 262 N CA 0.407 53.450 53.050 -0.012 0.000 0.879 262 N CB 0.734 39.217 38.487 -0.006 0.000 0.983 262 N HN 0.660 nan 8.380 nan 0.000 0.471 263 I N -1.059 119.508 120.570 -0.004 0.000 2.908 263 I HA 0.584 4.753 4.170 -0.002 0.000 0.300 263 I C -1.247 174.875 176.117 0.008 0.000 1.385 263 I CA -0.136 61.176 61.300 0.020 0.000 1.004 263 I CB 1.840 39.868 38.000 0.047 0.000 1.309 263 I HN 0.073 nan 8.210 nan 0.000 0.449 264 G N 2.876 111.682 108.800 0.010 0.000 2.402 264 G HA2 0.600 4.559 3.960 -0.002 0.000 0.666 264 G HA3 0.600 4.559 3.960 -0.002 0.000 0.666 264 G C -0.954 173.924 174.900 -0.036 0.000 1.402 264 G CA -0.150 44.958 45.100 0.013 0.000 0.920 264 G HN 1.580 nan 8.290 nan 0.000 0.651 265 G N -0.865 107.924 108.800 -0.018 0.000 2.548 265 G HA2 1.103 5.061 3.960 -0.002 0.000 0.301 265 G HA3 1.103 5.061 3.960 -0.002 0.000 0.301 265 G C -1.043 173.875 174.900 0.030 0.000 1.349 265 G CA 0.383 45.401 45.100 -0.136 0.000 0.792 265 G HN 2.134 nan 8.290 nan 0.000 0.481 266 F N -2.215 117.709 119.950 -0.043 0.000 2.741 266 F HA 0.790 5.316 4.527 -0.002 0.000 0.311 266 F C -1.848 173.926 175.800 -0.042 0.000 1.149 266 F CA -1.435 56.543 58.000 -0.037 0.000 0.930 266 F CB 1.585 40.566 39.000 -0.033 0.000 1.312 266 F HN 0.620 nan 8.300 nan 0.000 0.450 267 L N 2.073 123.429 121.223 0.222 0.000 2.322 267 L HA 0.840 5.178 4.340 -0.002 0.000 0.281 267 L C -1.230 175.718 176.870 0.131 0.000 1.014 267 L CA -0.380 54.517 54.840 0.096 0.000 0.815 267 L CB 1.345 43.408 42.059 0.006 0.000 1.247 267 L HN 0.956 nan 8.230 nan 0.000 0.421 268 C N 6.430 125.736 119.300 0.009 0.000 2.493 268 C HA 0.923 5.382 4.460 -0.002 0.000 0.326 268 C C -0.087 174.714 174.990 -0.315 0.000 1.200 268 C CA -0.847 58.075 59.018 -0.160 0.000 1.739 268 C CB 1.363 28.920 27.740 -0.304 0.000 2.300 268 C HN 0.917 nan 8.230 nan 0.000 0.500 269 M N 1.793 121.280 119.600 -0.189 0.000 2.578 269 M HA 0.471 4.950 4.480 -0.002 0.000 0.276 269 M C -1.172 175.157 176.300 0.048 0.000 1.245 269 M CA -0.159 55.100 55.300 -0.068 0.000 0.871 269 M CB 1.488 34.157 32.600 0.114 0.000 1.722 269 M HN 0.477 nan 8.290 nan 0.000 0.473 270 N N 0.755 119.519 118.700 0.106 0.000 2.409 270 N HA 0.055 4.794 4.740 -0.002 0.000 0.174 270 N C -0.650 174.955 175.510 0.159 0.000 1.037 270 N CA 0.537 53.645 53.050 0.096 0.000 0.898 270 N CB 0.221 38.767 38.487 0.100 0.000 1.010 270 N HN 0.816 nan 8.380 nan 0.000 0.445 271 D N 0.907 121.429 120.400 0.203 0.000 2.343 271 D HA 0.053 4.692 4.640 -0.002 0.000 0.255 271 D C 0.509 176.978 176.300 0.282 0.000 1.187 271 D CA -0.196 53.929 54.000 0.208 0.000 0.875 271 D CB 0.859 41.762 40.800 0.172 0.000 1.136 271 D HN -0.101 nan 8.370 nan 0.000 0.469 272 D N 2.706 123.269 120.400 0.271 0.000 2.123 272 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 272 D C 1.430 177.820 176.300 0.149 0.000 0.992 272 D CA 0.921 55.068 54.000 0.245 0.000 0.833 272 D CB 0.060 40.988 40.800 0.214 0.000 0.954 272 D HN 0.646 nan 8.370 nan 0.000 0.455 273 E N -0.138 120.133 120.200 0.119 0.000 2.077 273 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 273 E C 2.073 178.715 176.600 0.070 0.000 0.989 273 E CA 0.503 56.947 56.400 0.073 0.000 0.800 273 E CB -0.077 29.663 29.700 0.068 0.000 0.746 273 E HN 0.195 nan 8.360 nan 0.000 0.452 274 M N 0.049 119.716 119.600 0.111 0.000 2.117 274 M HA -0.184 4.295 4.480 -0.002 0.000 0.262 274 M C 2.109 178.481 176.300 0.121 0.000 1.065 274 M CA 1.263 56.625 55.300 0.103 0.000 1.114 274 M CB -0.199 32.480 32.600 0.131 0.000 1.361 274 M HN 0.153 nan 8.290 nan 0.000 0.408 275 F N 0.223 120.150 119.950 -0.037 0.000 2.095 275 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 275 F C 2.694 178.424 175.800 -0.117 0.000 1.104 275 F CA 1.932 59.861 58.000 -0.117 0.000 1.232 275 F CB -1.130 37.644 39.000 -0.377 0.000 0.987 275 F HN 0.169 nan 8.300 nan 0.000 0.475 276 S N -0.622 114.950 115.700 -0.213 0.000 2.359 276 S HA -0.197 4.271 4.470 -0.002 0.000 0.224 276 S C 2.321 176.804 174.600 -0.195 0.000 1.035 276 S CA 1.843 59.866 58.200 -0.294 0.000 1.018 276 S CB -0.674 62.432 63.200 -0.156 0.000 0.876 276 S HN 0.504 nan 8.310 nan 0.000 0.448 277 S N 1.336 116.980 115.700 -0.093 0.000 2.382 277 S HA 0.018 4.486 4.470 -0.002 0.000 0.228 277 S C 2.212 176.771 174.600 -0.068 0.000 1.027 277 S CA 1.017 59.180 58.200 -0.062 0.000 0.991 277 S CB -0.676 62.511 63.200 -0.021 0.000 0.823 277 S HN 0.701 nan 8.310 nan 0.000 0.469 278 A N 1.820 124.602 122.820 -0.062 0.000 1.902 278 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 278 A C 2.050 179.580 177.584 -0.089 0.000 1.181 278 A CA 1.462 53.471 52.037 -0.046 0.000 0.623 278 A CB -0.403 18.611 19.000 0.024 0.000 0.818 278 A HN 0.441 nan 8.150 nan 0.000 0.443 279 K N -0.339 119.945 120.400 -0.194 0.000 2.148 279 K HA -0.102 4.216 4.320 -0.002 0.000 0.204 279 K C 1.807 178.310 176.600 -0.161 0.000 1.050 279 K CA 1.306 57.455 56.287 -0.230 0.000 0.942 279 K CB -0.129 32.126 32.500 -0.408 0.000 0.724 279 K HN 0.617 nan 8.250 nan 0.000 0.446 280 E N 0.493 120.612 120.200 -0.135 0.000 2.204 280 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 280 E C 1.713 178.282 176.600 -0.053 0.000 0.990 280 E CA 0.739 57.087 56.400 -0.088 0.000 0.821 280 E CB 0.083 29.740 29.700 -0.072 0.000 0.750 280 E HN 0.101 nan 8.360 nan 0.000 0.477 281 L N 0.008 121.214 121.223 -0.029 0.000 2.298 281 L HA 0.014 4.353 4.340 -0.002 0.000 0.209 281 L C 2.113 179.023 176.870 0.068 0.000 1.084 281 L CA 0.664 55.528 54.840 0.040 0.000 0.816 281 L CB 0.057 42.157 42.059 0.068 0.000 0.967 281 L HN -0.068 nan 8.230 nan 0.000 0.460 282 V N -0.170 119.745 119.914 0.001 0.000 2.392 282 V HA -0.227 3.892 4.120 -0.002 0.000 0.249 282 V C 2.457 178.526 176.094 -0.040 0.000 1.059 282 V CA 2.101 64.394 62.300 -0.013 0.000 1.051 282 V CB -0.158 31.614 31.823 -0.084 0.000 0.658 282 V HN 0.429 nan 8.190 nan 0.000 0.455 283 V N -0.948 118.920 119.914 -0.076 0.000 2.970 283 V HA -0.072 4.047 4.120 -0.002 0.000 0.260 283 V C 2.387 178.431 176.094 -0.085 0.000 1.100 283 V CA 1.941 64.188 62.300 -0.088 0.000 1.122 283 V CB -0.705 31.072 31.823 -0.076 0.000 0.721 283 V HN 0.465 nan 8.190 nan 0.000 0.483 284 V N -0.553 119.292 119.914 -0.115 0.000 2.488 284 V HA -0.067 4.052 4.120 -0.002 0.000 0.246 284 V C 2.138 178.006 176.094 -0.377 0.000 1.046 284 V CA 1.758 63.881 62.300 -0.296 0.000 1.053 284 V CB -0.532 31.037 31.823 -0.423 0.000 0.679 284 V HN 0.511 nan 8.190 nan 0.000 0.458 285 Y N -0.468 119.820 120.300 -0.019 0.000 2.558 285 Y HA 0.390 4.938 4.550 -0.002 0.000 0.273 285 Y C 2.593 178.491 175.900 -0.003 0.000 1.100 285 Y CA 0.766 58.864 58.100 -0.002 0.000 1.276 285 Y CB 0.509 38.974 38.460 0.008 0.000 1.196 285 Y HN 0.211 nan 8.280 nan 0.000 0.527 286 E N -0.933 119.334 120.200 0.112 0.000 2.419 286 E HA 0.424 4.773 4.350 -0.002 0.000 0.197 286 E C 0.937 177.491 176.600 -0.076 0.000 0.920 286 E CA 0.989 57.419 56.400 0.051 0.000 1.085 286 E CB 0.941 30.662 29.700 0.034 0.000 1.084 286 E HN 0.318 nan 8.360 nan 0.000 0.490 287 G N 0.708 109.365 108.800 -0.238 0.000 2.350 287 G HA2 0.107 4.066 3.960 -0.002 0.000 0.276 287 G HA3 0.107 4.066 3.960 -0.002 0.000 0.276 287 G C -0.871 173.591 174.900 -0.731 0.000 1.313 287 G CA -0.764 43.966 45.100 -0.616 0.000 0.903 287 G HN -0.109 nan 8.290 nan 0.000 0.490 288 M N 0.998 119.897 119.600 -1.168 0.000 2.245 288 M HA 0.203 4.681 4.480 -0.002 0.000 0.330 288 M C -1.279 174.675 176.300 -0.576 0.000 1.098 288 M CA -1.650 53.267 55.300 -0.639 0.000 1.172 288 M CB 0.476 32.786 32.600 -0.482 0.000 1.467 288 M HN 0.211 nan 8.290 nan 0.000 0.454 289 P HA -0.113 nan 4.420 nan 0.000 0.220 289 P C 0.666 177.543 177.300 -0.705 0.000 1.144 289 P CA 1.259 64.126 63.100 -0.387 0.000 0.800 289 P CB 0.057 31.587 31.700 -0.284 0.000 0.772 290 S N -3.163 112.051 115.700 -0.809 0.000 2.568 290 S HA 0.158 4.627 4.470 -0.002 0.000 0.232 290 S C 0.951 175.237 174.600 -0.523 0.000 0.975 290 S CA -0.406 57.044 58.200 -1.249 0.000 0.949 290 S CB -0.952 61.688 63.200 -0.933 0.000 0.829 290 S HN 0.360 nan 8.310 nan 0.000 0.479 291 Y N -1.662 118.383 120.300 -0.424 0.000 2.589 291 Y HA 0.539 5.088 4.550 -0.002 0.000 0.274 291 Y C 1.109 176.932 175.900 -0.128 0.000 1.177 291 Y CA -0.153 57.809 58.100 -0.230 0.000 1.123 291 Y CB -0.279 38.032 38.460 -0.248 0.000 1.330 291 Y HN 0.195 nan 8.280 nan 0.000 0.518 292 G N 1.401 109.763 108.800 -0.729 0.000 2.356 292 G HA2 0.100 4.059 3.960 -0.002 0.000 0.296 292 G HA3 0.100 4.059 3.960 -0.002 0.000 0.296 292 G C 1.185 176.010 174.900 -0.124 0.000 1.022 292 G CA 1.011 45.872 45.100 -0.397 0.000 0.961 292 G HN 1.888 nan 8.290 nan 0.000 0.510 293 G N -2.174 106.594 108.800 -0.053 0.000 2.136 293 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.242 293 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.242 293 G C 0.216 175.274 174.900 0.263 0.000 0.989 293 G CA 0.502 45.738 45.100 0.226 0.000 0.682 293 G HN 1.380 nan 8.290 nan 0.000 0.522 294 L N 0.135 121.541 121.223 0.304 0.000 2.346 294 L HA 0.798 5.137 4.340 -0.002 0.000 0.274 294 L C 0.945 177.894 176.870 0.131 0.000 1.007 294 L CA -0.785 54.166 54.840 0.185 0.000 0.818 294 L CB 1.905 44.047 42.059 0.138 0.000 1.284 294 L HN 0.286 nan 8.230 nan 0.000 0.424 295 A N 1.562 124.409 122.820 0.046 0.000 2.466 295 A HA 0.368 4.687 4.320 -0.002 0.000 0.238 295 A C 1.321 178.907 177.584 0.003 0.000 1.074 295 A CA 0.454 52.484 52.037 -0.011 0.000 0.774 295 A CB 0.347 19.338 19.000 -0.015 0.000 1.015 295 A HN 0.987 nan 8.150 nan 0.000 0.498 296 G N 1.006 109.797 108.800 -0.015 0.000 2.476 296 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.218 296 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.218 296 G C 1.513 176.414 174.900 0.001 0.000 1.164 296 G CA 1.264 46.367 45.100 0.006 0.000 0.768 296 G HN 0.989 nan 8.290 nan 0.000 0.560 297 R N 0.142 120.634 120.500 -0.014 0.000 2.127 297 R HA -0.037 4.302 4.340 -0.002 0.000 0.238 297 R C 1.691 177.952 176.300 -0.064 0.000 1.134 297 R CA 1.829 57.907 56.100 -0.035 0.000 0.975 297 R CB -0.513 29.762 30.300 -0.041 0.000 0.865 297 R HN 0.208 nan 8.270 nan 0.000 0.447 298 D N 0.721 121.092 120.400 -0.049 0.000 2.162 298 D HA -0.022 4.617 4.640 -0.002 0.000 0.203 298 D C 2.087 178.362 176.300 -0.041 0.000 0.967 298 D CA 1.152 55.118 54.000 -0.057 0.000 0.840 298 D CB -0.082 40.703 40.800 -0.025 0.000 0.972 298 D HN 0.311 nan 8.370 nan 0.000 0.482 299 M N 0.547 120.140 119.600 -0.011 0.000 2.108 299 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 299 M C 2.155 178.405 176.300 -0.084 0.000 1.066 299 M CA 1.229 56.517 55.300 -0.020 0.000 1.107 299 M CB -0.104 32.515 32.600 0.032 0.000 1.356 299 M HN -0.134 nan 8.290 nan 0.000 0.406 300 E N 0.761 120.927 120.200 -0.057 0.000 2.031 300 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 300 E C 1.896 178.434 176.600 -0.102 0.000 0.994 300 E CA 2.035 58.406 56.400 -0.049 0.000 0.800 300 E CB -0.263 29.444 29.700 0.011 0.000 0.752 300 E HN 0.393 nan 8.360 nan 0.000 0.447 301 A N 0.457 123.205 122.820 -0.120 0.000 1.908 301 A HA -0.221 4.097 4.320 -0.002 0.000 0.218 301 A C 2.367 179.865 177.584 -0.144 0.000 1.181 301 A CA 2.093 54.034 52.037 -0.161 0.000 0.627 301 A CB -0.697 18.167 19.000 -0.228 0.000 0.818 301 A HN 0.484 nan 8.150 nan 0.000 0.445 302 M N -0.650 118.877 119.600 -0.121 0.000 2.156 302 M HA -0.017 4.462 4.480 -0.002 0.000 0.264 302 M C 2.252 178.462 176.300 -0.149 0.000 1.067 302 M CA 1.454 56.698 55.300 -0.093 0.000 1.131 302 M CB -0.204 32.379 32.600 -0.028 0.000 1.368 302 M HN 0.410 nan 8.290 nan 0.000 0.416 303 A N 0.763 123.431 122.820 -0.253 0.000 1.883 303 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 303 A C 1.986 179.384 177.584 -0.309 0.000 1.186 303 A CA 1.915 53.695 52.037 -0.429 0.000 0.624 303 A CB -1.056 17.419 19.000 -0.876 0.000 0.822 303 A HN 0.613 nan 8.150 nan 0.000 0.444 304 I N -0.555 119.895 120.570 -0.201 0.000 2.202 304 I HA -0.153 4.016 4.170 -0.002 0.000 0.242 304 I C 2.729 178.794 176.117 -0.087 0.000 1.091 304 I CA 1.043 62.296 61.300 -0.077 0.000 1.368 304 I CB -0.659 37.322 38.000 -0.032 0.000 1.058 304 I HN 0.394 nan 8.210 nan 0.000 0.410 305 G N 1.130 109.864 108.800 -0.110 0.000 2.440 305 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.218 305 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.218 305 G C 1.655 176.509 174.900 -0.077 0.000 1.154 305 G CA 0.681 45.714 45.100 -0.110 0.000 0.767 305 G HN 0.254 nan 8.290 nan 0.000 0.552 306 L N 0.515 121.703 121.223 -0.058 0.000 2.046 306 L HA 0.101 4.439 4.340 -0.002 0.000 0.208 306 L C 2.689 179.568 176.870 0.014 0.000 1.077 306 L CA 2.082 56.919 54.840 -0.005 0.000 0.747 306 L CB -0.555 41.472 42.059 -0.053 0.000 0.896 306 L HN 0.233 nan 8.230 nan 0.000 0.432 307 R N -0.486 120.001 120.500 -0.022 0.000 2.092 307 R HA -0.150 4.189 4.340 -0.002 0.000 0.231 307 R C 2.130 178.445 176.300 0.025 0.000 1.119 307 R CA 1.606 57.715 56.100 0.015 0.000 0.970 307 R CB -0.159 30.145 30.300 0.008 0.000 0.864 307 R HN 0.528 nan 8.270 nan 0.000 0.440 308 E N -0.129 120.055 120.200 -0.027 0.000 2.118 308 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 308 E C 1.837 178.392 176.600 -0.075 0.000 0.992 308 E CA 1.115 57.474 56.400 -0.068 0.000 0.804 308 E CB -0.096 29.507 29.700 -0.163 0.000 0.741 308 E HN 0.444 nan 8.360 nan 0.000 0.458 309 A N 1.142 123.934 122.820 -0.047 0.000 2.070 309 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 309 A C 2.030 179.797 177.584 0.306 0.000 1.159 309 A CA 0.966 53.074 52.037 0.118 0.000 0.656 309 A CB -0.249 18.858 19.000 0.179 0.000 0.800 309 A HN 0.128 nan 8.150 nan 0.000 0.453 310 M N -0.223 119.509 119.600 0.221 0.000 2.549 310 M HA -0.011 4.468 4.480 -0.002 0.000 0.260 310 M C 1.126 177.580 176.300 0.257 0.000 1.076 310 M CA 0.502 55.946 55.300 0.240 0.000 1.090 310 M CB -1.219 31.495 32.600 0.189 0.000 1.418 310 M HN 0.568 nan 8.290 nan 0.000 0.486 311 Q N 0.432 120.391 119.800 0.264 0.000 2.286 311 Q HA -0.098 4.241 4.340 -0.002 0.000 0.267 311 Q C 0.709 176.894 176.000 0.307 0.000 1.028 311 Q CA -0.066 55.897 55.803 0.267 0.000 0.901 311 Q CB 0.606 29.485 28.738 0.236 0.000 1.183 311 Q HN 0.326 nan 8.270 nan 0.000 0.392 312 Y N 5.137 125.547 120.300 0.183 0.000 2.081 312 Y HA -0.320 4.229 4.550 -0.002 0.000 0.280 312 Y C 1.218 177.202 175.900 0.139 0.000 1.163 312 Y CA 2.638 60.842 58.100 0.172 0.000 1.135 312 Y CB 0.273 38.824 38.460 0.152 0.000 0.970 312 Y HN 0.760 nan 8.280 nan 0.000 0.498 313 E N -0.865 119.347 120.200 0.021 0.000 2.153 313 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 313 E C 1.906 178.458 176.600 -0.081 0.000 0.988 313 E CA 1.483 57.822 56.400 -0.101 0.000 0.811 313 E CB -0.774 28.971 29.700 0.075 0.000 0.746 313 E HN 0.751 nan 8.360 nan 0.000 0.466 314 Y N 0.586 120.888 120.300 0.003 0.000 2.114 314 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 314 Y C 2.080 177.980 175.900 0.000 0.000 1.143 314 Y CA 1.450 59.597 58.100 0.080 0.000 1.135 314 Y CB -0.450 38.079 38.460 0.115 0.000 0.980 314 Y HN 0.102 nan 8.280 nan 0.000 0.499 315 I N 0.932 121.072 120.570 -0.717 0.000 2.500 315 I HA -0.124 4.045 4.170 -0.002 0.000 0.252 315 I C 2.410 178.005 176.117 -0.871 0.000 1.142 315 I CA 1.442 62.238 61.300 -0.841 0.000 1.451 315 I CB -0.784 37.048 38.000 -0.279 0.000 1.093 315 I HN 0.511 nan 8.210 nan 0.000 0.430 316 E N -0.173 119.489 120.200 -0.897 0.000 2.038 316 E HA -0.347 4.002 4.350 -0.002 0.000 0.195 316 E C 2.321 178.519 176.600 -0.671 0.000 1.000 316 E CA 1.623 57.369 56.400 -1.090 0.000 0.803 316 E CB -0.471 28.717 29.700 -0.853 0.000 0.750 316 E HN 0.674 nan 8.360 nan 0.000 0.448 317 H N 0.692 119.477 119.070 -0.475 0.000 2.353 317 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 317 H C 2.331 177.488 175.328 -0.286 0.000 1.090 317 H CA 1.583 57.463 56.048 -0.280 0.000 1.327 317 H CB -0.054 29.596 29.762 -0.187 0.000 1.383 317 H HN 0.040 nan 8.280 nan 0.000 0.508 318 R N 1.048 121.246 120.500 -0.503 0.000 2.097 318 R HA -0.114 4.225 4.340 -0.002 0.000 0.236 318 R C 2.446 178.511 176.300 -0.393 0.000 1.135 318 R CA 1.766 57.606 56.100 -0.432 0.000 0.934 318 R CB -0.847 29.154 30.300 -0.498 0.000 0.846 318 R HN 0.317 nan 8.270 nan 0.000 0.431 319 V N 1.555 121.187 119.914 -0.470 0.000 2.427 319 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 319 V C 2.377 178.325 176.094 -0.243 0.000 1.051 319 V CA 1.891 63.973 62.300 -0.364 0.000 1.048 319 V CB -0.377 31.089 31.823 -0.595 0.000 0.666 319 V HN 0.363 nan 8.190 nan 0.000 0.456 320 K N -0.313 119.916 120.400 -0.284 0.000 2.288 320 K HA -0.179 4.140 4.320 -0.002 0.000 0.201 320 K C 2.204 178.863 176.600 0.098 0.000 1.048 320 K CA 1.002 57.273 56.287 -0.027 0.000 0.956 320 K CB -0.093 32.426 32.500 0.032 0.000 0.746 320 K HN 0.506 nan 8.250 nan 0.000 0.461 321 Q N 0.940 120.640 119.800 -0.167 0.000 2.079 321 Q HA -0.139 4.200 4.340 -0.002 0.000 0.200 321 Q C 1.972 177.992 176.000 0.035 0.000 0.974 321 Q CA 1.264 56.983 55.803 -0.140 0.000 0.840 321 Q CB 0.161 28.581 28.738 -0.529 0.000 0.898 321 Q HN 0.083 nan 8.270 nan 0.000 0.430 322 V N 1.055 120.958 119.914 -0.019 0.000 2.343 322 V HA -0.279 3.839 4.120 -0.002 0.000 0.247 322 V C 2.508 178.645 176.094 0.072 0.000 1.051 322 V CA 2.222 64.535 62.300 0.021 0.000 1.036 322 V CB -0.762 31.066 31.823 0.007 0.000 0.654 322 V HN 0.395 nan 8.190 nan 0.000 0.451 323 R N -0.996 119.570 120.500 0.110 0.000 2.091 323 R HA -0.243 4.096 4.340 -0.002 0.000 0.238 323 R C 2.369 178.781 176.300 0.187 0.000 1.136 323 R CA 2.167 58.364 56.100 0.162 0.000 0.959 323 R CB -0.530 29.889 30.300 0.199 0.000 0.856 323 R HN 0.621 nan 8.270 nan 0.000 0.437 324 Y N 1.024 121.370 120.300 0.077 0.000 2.081 324 Y HA -0.330 4.219 4.550 -0.002 0.000 0.280 324 Y C 2.036 177.850 175.900 -0.142 0.000 1.163 324 Y CA 2.065 60.020 58.100 -0.242 0.000 1.135 324 Y CB -0.439 37.801 38.460 -0.366 0.000 0.970 324 Y HN 0.191 nan 8.280 nan 0.000 0.498 325 L N 0.552 121.761 121.223 -0.023 0.000 2.017 325 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 325 L C 2.449 179.242 176.870 -0.128 0.000 1.073 325 L CA 2.386 57.171 54.840 -0.091 0.000 0.745 325 L CB -1.419 40.646 42.059 0.010 0.000 0.894 325 L HN 0.346 nan 8.230 nan 0.000 0.432 326 G N -1.172 107.591 108.800 -0.060 0.000 2.421 326 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.216 326 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.216 326 G C 1.272 176.130 174.900 -0.071 0.000 1.171 326 G CA 0.840 45.914 45.100 -0.042 0.000 0.775 326 G HN 0.434 nan 8.290 nan 0.000 0.543 327 D N 0.309 120.665 120.400 -0.074 0.000 2.104 327 D HA -0.093 4.546 4.640 -0.002 0.000 0.194 327 D C 2.241 178.450 176.300 -0.152 0.000 0.994 327 D CA 1.118 55.077 54.000 -0.067 0.000 0.830 327 D CB -0.203 40.615 40.800 0.030 0.000 0.959 327 D HN 0.370 nan 8.370 nan 0.000 0.452 328 K N 0.277 120.498 120.400 -0.299 0.000 2.057 328 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 328 K C 2.288 178.779 176.600 -0.181 0.000 1.049 328 K CA 0.673 56.780 56.287 -0.300 0.000 0.931 328 K CB -0.121 32.096 32.500 -0.471 0.000 0.714 328 K HN 0.068 nan 8.250 nan 0.000 0.440 329 L N 0.827 121.956 121.223 -0.157 0.000 2.017 329 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 329 L C 2.683 179.466 176.870 -0.144 0.000 1.073 329 L CA 1.527 56.291 54.840 -0.127 0.000 0.745 329 L CB -0.451 41.553 42.059 -0.091 0.000 0.894 329 L HN 0.218 nan 8.230 nan 0.000 0.432 330 K N 0.295 120.625 120.400 -0.115 0.000 2.032 330 K HA -0.214 4.104 4.320 -0.002 0.000 0.209 330 K C 2.150 178.689 176.600 -0.102 0.000 1.048 330 K CA 1.456 57.681 56.287 -0.103 0.000 0.927 330 K CB -0.167 32.294 32.500 -0.065 0.000 0.712 330 K HN 0.271 nan 8.250 nan 0.000 0.441 331 A N 0.831 123.598 122.820 -0.089 0.000 1.948 331 A HA -0.147 4.171 4.320 -0.002 0.000 0.220 331 A C 2.146 179.684 177.584 -0.076 0.000 1.177 331 A CA 2.008 54.002 52.037 -0.072 0.000 0.636 331 A CB -0.689 18.272 19.000 -0.065 0.000 0.815 331 A HN 0.487 nan 8.150 nan 0.000 0.449 332 A N -2.116 120.643 122.820 -0.102 0.000 2.238 332 A HA 0.419 4.738 4.320 -0.002 0.000 0.208 332 A C 1.772 179.266 177.584 -0.150 0.000 1.177 332 A CA 1.152 53.131 52.037 -0.097 0.000 0.804 332 A CB -0.903 18.046 19.000 -0.085 0.000 0.823 332 A HN 1.924 nan 8.150 nan 0.000 0.482 333 G N -1.522 107.162 108.800 -0.193 0.000 2.157 333 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.248 333 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.248 333 G C 0.194 174.755 174.900 -0.565 0.000 0.979 333 G CA 0.076 45.031 45.100 -0.241 0.000 0.650 333 G HN 0.764 nan 8.290 nan 0.000 0.529 334 V N 3.161 122.681 119.914 -0.657 0.000 2.521 334 V HA 0.345 4.464 4.120 -0.002 0.000 0.286 334 V C -1.041 174.838 176.094 -0.358 0.000 1.034 334 V CA -0.708 61.115 62.300 -0.795 0.000 1.045 334 V CB 1.013 32.576 31.823 -0.433 0.000 0.974 334 V HN 0.298 nan 8.190 nan 0.000 0.480 335 P HA 0.359 nan 4.420 nan 0.000 0.276 335 P C -0.654 176.661 177.300 0.025 0.000 1.253 335 P CA 0.101 63.167 63.100 -0.057 0.000 0.766 335 P CB 0.718 32.430 31.700 0.021 0.000 0.845 336 I N 0.245 120.823 120.570 0.012 0.000 3.042 336 I HA 0.536 4.705 4.170 -0.002 0.000 0.310 336 I C -0.550 175.589 176.117 0.038 0.000 1.117 336 I CA -1.647 59.680 61.300 0.044 0.000 1.003 336 I CB 2.103 40.118 38.000 0.024 0.000 1.228 336 I HN -0.093 nan 8.210 nan 0.000 0.443 337 V N 2.601 122.551 119.914 0.060 0.000 2.637 337 V HA 0.221 4.340 4.120 -0.002 0.000 0.296 337 V C 0.185 176.277 176.094 -0.003 0.000 1.046 337 V CA 0.156 62.460 62.300 0.007 0.000 1.066 337 V CB 0.688 32.485 31.823 -0.044 0.000 0.968 337 V HN 0.762 nan 8.190 nan 0.000 0.483 338 E N 5.792 125.973 120.200 -0.030 0.000 2.312 338 E HA 0.473 4.822 4.350 -0.002 0.000 0.267 338 E C -2.593 173.971 176.600 -0.061 0.000 0.894 338 E CA -1.915 54.465 56.400 -0.033 0.000 0.773 338 E CB 2.509 32.194 29.700 -0.025 0.000 1.241 338 E HN 0.450 nan 8.360 nan 0.000 0.432 339 P HA 0.057 nan 4.420 nan 0.000 0.276 339 P C -0.251 177.036 177.300 -0.021 0.000 1.261 339 P CA -0.433 62.642 63.100 -0.042 0.000 0.800 339 P CB 0.557 32.222 31.700 -0.059 0.000 1.066 340 V N 0.855 120.785 119.914 0.026 0.000 2.655 340 V HA 0.255 4.374 4.120 -0.002 0.000 0.300 340 V C 1.498 177.647 176.094 0.090 0.000 1.044 340 V CA 0.751 63.088 62.300 0.061 0.000 1.095 340 V CB -0.062 31.806 31.823 0.075 0.000 0.952 340 V HN 0.803 nan 8.190 nan 0.000 0.485 341 G N 2.971 111.824 108.800 0.088 0.000 2.525 341 G HA2 0.447 4.406 3.960 -0.002 0.000 0.287 341 G HA3 0.447 4.406 3.960 -0.002 0.000 0.287 341 G C 1.073 176.155 174.900 0.304 0.000 1.350 341 G CA -0.049 45.130 45.100 0.132 0.000 1.039 341 G HN 0.961 nan 8.290 nan 0.000 0.513 342 G N -1.463 107.604 108.800 0.446 0.000 2.511 342 G HA2 0.025 3.984 3.960 -0.002 0.000 0.217 342 G HA3 0.025 3.984 3.960 -0.002 0.000 0.217 342 G C 1.088 176.152 174.900 0.273 0.000 1.133 342 G CA 1.442 46.822 45.100 0.468 0.000 0.792 342 G HN 0.805 nan 8.290 nan 0.000 0.539 343 H N -2.035 117.115 119.070 0.133 0.000 3.535 343 H HA 0.593 5.148 4.556 -0.002 0.000 0.260 343 H C 0.274 175.627 175.328 0.042 0.000 1.173 343 H CA 0.522 56.615 56.048 0.075 0.000 1.168 343 H CB 0.242 30.048 29.762 0.074 0.000 1.568 343 H HN 0.296 nan 8.280 nan 0.000 0.602 344 A N 0.877 123.427 122.820 -0.450 0.000 2.612 344 A HA 0.562 4.881 4.320 -0.002 0.000 0.293 344 A C -1.614 175.841 177.584 -0.216 0.000 1.075 344 A CA -0.433 51.354 52.037 -0.417 0.000 0.680 344 A CB 1.911 20.488 19.000 -0.706 0.000 1.279 344 A HN 0.043 nan 8.150 nan 0.000 0.411 345 V N 0.978 120.768 119.914 -0.208 0.000 2.513 345 V HA 0.593 4.712 4.120 -0.002 0.000 0.299 345 V C -1.226 174.773 176.094 -0.158 0.000 1.035 345 V CA -0.276 61.981 62.300 -0.071 0.000 0.889 345 V CB 1.226 33.014 31.823 -0.058 0.000 0.988 345 V HN 0.656 nan 8.190 nan 0.000 0.440 346 F N 4.401 124.311 119.950 -0.067 0.000 2.411 346 F HA 0.554 5.079 4.527 -0.002 0.000 0.352 346 F C 0.224 176.010 175.800 -0.023 0.000 1.123 346 F CA -0.645 57.327 58.000 -0.046 0.000 1.044 346 F CB 1.233 40.209 39.000 -0.041 0.000 1.135 346 F HN 0.192 nan 8.300 nan 0.000 0.461 347 L N 3.157 124.447 121.223 0.112 0.000 2.349 347 L HA 0.213 4.552 4.340 -0.002 0.000 0.275 347 L C 0.137 177.090 176.870 0.138 0.000 1.115 347 L CA -0.447 54.459 54.840 0.111 0.000 0.820 347 L CB 0.526 42.615 42.059 0.049 0.000 1.135 347 L HN 0.485 nan 8.230 nan 0.000 0.445 348 D N 2.402 122.893 120.400 0.152 0.000 2.422 348 D HA 0.229 4.868 4.640 -0.002 0.000 0.227 348 D C 0.690 177.098 176.300 0.180 0.000 1.190 348 D CA -0.152 53.931 54.000 0.137 0.000 0.905 348 D CB 1.672 42.536 40.800 0.108 0.000 1.034 348 D HN 0.591 nan 8.370 nan 0.000 0.507 349 A N 4.742 127.638 122.820 0.127 0.000 2.067 349 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 349 A C 2.108 179.770 177.584 0.130 0.000 1.156 349 A CA 0.766 52.872 52.037 0.115 0.000 0.683 349 A CB -0.232 18.777 19.000 0.015 0.000 0.808 349 A HN 0.601 nan 8.150 nan 0.000 0.455 350 R N -0.384 120.177 120.500 0.101 0.000 2.083 350 R HA -0.184 4.154 4.340 -0.002 0.000 0.237 350 R C 2.304 178.667 176.300 0.104 0.000 1.137 350 R CA 2.005 58.151 56.100 0.077 0.000 0.951 350 R CB -0.208 30.128 30.300 0.060 0.000 0.851 350 R HN 0.401 nan 8.270 nan 0.000 0.434 351 R N -0.613 119.968 120.500 0.134 0.000 2.075 351 R HA -0.053 4.286 4.340 -0.002 0.000 0.226 351 R C 1.989 178.421 176.300 0.220 0.000 1.114 351 R CA 1.227 57.411 56.100 0.141 0.000 0.972 351 R CB -0.658 29.708 30.300 0.110 0.000 0.869 351 R HN 0.231 nan 8.270 nan 0.000 0.437 352 F N 0.152 120.182 119.950 0.132 0.000 2.091 352 F HA -0.167 4.360 4.527 -0.001 0.000 0.299 352 F C 0.713 176.616 175.800 0.172 0.000 1.103 352 F CA 1.242 59.363 58.000 0.202 0.000 1.228 352 F CB -0.025 39.072 39.000 0.162 0.000 0.984 352 F HN 0.033 nan 8.300 nan 0.000 0.477 353 C N 1.060 120.600 119.300 0.400 0.000 2.683 353 C HA 0.228 4.687 4.460 -0.002 0.000 0.371 353 C C 1.543 176.546 174.990 0.022 0.000 1.330 353 C CA -0.789 58.363 59.018 0.223 0.000 1.664 353 C CB -1.405 26.359 27.740 0.041 0.000 2.051 353 C HN 0.429 nan 8.230 nan 0.000 0.544 354 E N 1.022 121.315 120.200 0.156 0.000 2.204 354 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 354 E C 1.929 178.565 176.600 0.060 0.000 0.990 354 E CA 1.087 57.540 56.400 0.089 0.000 0.821 354 E CB -0.022 29.738 29.700 0.101 0.000 0.750 354 E HN 0.845 nan 8.360 nan 0.000 0.477 355 H N -0.181 118.898 119.070 0.016 0.000 2.546 355 H HA 0.053 4.608 4.556 -0.002 0.000 0.277 355 H C 0.595 175.921 175.328 -0.003 0.000 1.004 355 H CA 0.404 56.452 56.048 0.001 0.000 1.231 355 H CB -0.324 29.434 29.762 -0.007 0.000 1.382 355 H HN 0.080 nan 8.280 nan 0.000 0.580 356 L N 2.134 123.088 121.223 -0.448 0.000 2.331 356 L HA 0.288 4.627 4.340 -0.002 0.000 0.275 356 L C 0.582 177.354 176.870 -0.163 0.000 1.022 356 L CA -0.859 53.787 54.840 -0.323 0.000 0.812 356 L CB 2.025 43.838 42.059 -0.409 0.000 1.257 356 L HN 0.133 nan 8.230 nan 0.000 0.435 357 T N -2.249 112.229 114.554 -0.127 0.000 2.874 357 T HA 0.115 4.464 4.350 -0.002 0.000 0.281 357 T C 0.631 175.275 174.700 -0.094 0.000 0.994 357 T CA -0.524 61.526 62.100 -0.084 0.000 1.015 357 T CB 1.589 70.418 68.868 -0.065 0.000 1.028 357 T HN 0.673 nan 8.240 nan 0.000 0.523 358 Q N -0.062 119.711 119.800 -0.046 0.000 2.226 358 Q HA -0.153 4.186 4.340 -0.002 0.000 0.204 358 Q C 1.195 177.158 176.000 -0.061 0.000 0.975 358 Q CA 1.808 57.597 55.803 -0.022 0.000 0.866 358 Q CB -0.290 28.462 28.738 0.022 0.000 0.915 358 Q HN 0.831 nan 8.270 nan 0.000 0.440 359 D N 0.108 120.442 120.400 -0.110 0.000 2.309 359 D HA -0.131 4.508 4.640 -0.002 0.000 0.212 359 D C 0.570 176.432 176.300 -0.729 0.000 0.968 359 D CA 0.909 54.775 54.000 -0.223 0.000 0.882 359 D CB 0.163 40.930 40.800 -0.054 0.000 0.918 359 D HN 0.358 nan 8.370 nan 0.000 0.503 360 E N -0.216 119.642 120.200 -0.570 0.000 2.463 360 E HA 0.073 4.422 4.350 -0.002 0.000 0.193 360 E C -0.446 175.833 176.600 -0.536 0.000 1.041 360 E CA -0.250 55.758 56.400 -0.653 0.000 0.879 360 E CB 0.175 29.686 29.700 -0.316 0.000 0.997 360 E HN 0.133 nan 8.360 nan 0.000 0.478 361 F N -0.402 119.448 119.950 -0.166 0.000 2.807 361 F HA -0.158 4.368 4.527 -0.002 0.000 0.297 361 F C -1.724 173.959 175.800 -0.195 0.000 1.024 361 F CA 0.047 57.913 58.000 -0.223 0.000 1.008 361 F CB -1.697 37.079 39.000 -0.373 0.000 1.142 361 F HN 0.180 nan 8.300 nan 0.000 0.829 362 P HA -0.174 nan 4.420 nan 0.000 0.217 362 P C 1.626 178.898 177.300 -0.046 0.000 1.150 362 P CA 2.358 65.430 63.100 -0.048 0.000 0.832 362 P CB 0.104 31.772 31.700 -0.052 0.000 0.787 363 A N 0.016 122.819 122.820 -0.028 0.000 1.877 363 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 363 A C 2.519 180.058 177.584 -0.075 0.000 1.186 363 A CA 2.112 54.122 52.037 -0.045 0.000 0.620 363 A CB -1.556 17.438 19.000 -0.010 0.000 0.822 363 A HN 0.139 nan 8.150 nan 0.000 0.443 364 Q N -0.178 119.558 119.800 -0.106 0.000 2.061 364 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 364 Q C 2.330 178.234 176.000 -0.159 0.000 0.984 364 Q CA 2.208 57.895 55.803 -0.194 0.000 0.846 364 Q CB -0.449 28.012 28.738 -0.461 0.000 0.902 364 Q HN 0.578 nan 8.270 nan 0.000 0.421 365 S N -0.957 114.669 115.700 -0.123 0.000 2.383 365 S HA -0.103 4.366 4.470 -0.002 0.000 0.227 365 S C 1.697 176.291 174.600 -0.010 0.000 1.026 365 S CA 1.054 59.230 58.200 -0.041 0.000 0.981 365 S CB -0.377 62.829 63.200 0.010 0.000 0.818 365 S HN 0.455 nan 8.310 nan 0.000 0.472 366 L N 1.909 123.089 121.223 -0.072 0.000 2.083 366 L HA 0.152 4.491 4.340 -0.002 0.000 0.209 366 L C 2.410 179.221 176.870 -0.098 0.000 1.083 366 L CA 2.056 56.811 54.840 -0.142 0.000 0.752 366 L CB -1.198 40.681 42.059 -0.300 0.000 0.899 366 L HN 0.299 nan 8.230 nan 0.000 0.433 367 A N -0.425 122.353 122.820 -0.070 0.000 1.933 367 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 367 A C 2.461 180.072 177.584 0.046 0.000 1.175 367 A CA 1.742 53.761 52.037 -0.031 0.000 0.628 367 A CB -1.112 17.867 19.000 -0.035 0.000 0.814 367 A HN 0.587 nan 8.150 nan 0.000 0.444 368 A N -0.448 122.416 122.820 0.073 0.000 1.877 368 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 368 A C 2.457 180.171 177.584 0.217 0.000 1.186 368 A CA 2.101 54.248 52.037 0.184 0.000 0.620 368 A CB -0.969 18.181 19.000 0.250 0.000 0.822 368 A HN 0.457 nan 8.150 nan 0.000 0.443 369 S N -0.061 115.730 115.700 0.152 0.000 2.359 369 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 369 S C 1.816 176.471 174.600 0.091 0.000 1.035 369 S CA 1.574 59.851 58.200 0.127 0.000 1.018 369 S CB -0.558 62.687 63.200 0.074 0.000 0.876 369 S HN 0.528 nan 8.310 nan 0.000 0.448 370 I N 0.153 120.756 120.570 0.055 0.000 2.163 370 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 370 I C 2.303 178.461 176.117 0.068 0.000 1.085 370 I CA 1.668 62.991 61.300 0.039 0.000 1.347 370 I CB -0.444 37.555 38.000 -0.002 0.000 1.044 370 I HN 0.296 nan 8.210 nan 0.000 0.408 371 Y N 1.434 121.745 120.300 0.018 0.000 2.097 371 Y HA -0.261 4.288 4.550 -0.002 0.000 0.282 371 Y C 2.464 178.396 175.900 0.053 0.000 1.152 371 Y CA 1.804 59.921 58.100 0.029 0.000 1.136 371 Y CB -0.554 37.920 38.460 0.024 0.000 0.975 371 Y HN -0.127 nan 8.280 nan 0.000 0.498 372 V N 0.705 120.601 119.914 -0.029 0.000 2.332 372 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 372 V C 2.212 178.236 176.094 -0.116 0.000 1.055 372 V CA 2.312 64.562 62.300 -0.084 0.000 1.038 372 V CB -0.565 31.325 31.823 0.112 0.000 0.651 372 V HN 0.400 nan 8.190 nan 0.000 0.450 373 E N 0.079 120.252 120.200 -0.045 0.000 2.285 373 E HA -0.065 4.284 4.350 -0.002 0.000 0.194 373 E C 2.103 178.682 176.600 -0.035 0.000 0.997 373 E CA 1.519 57.907 56.400 -0.018 0.000 0.845 373 E CB -0.032 29.686 29.700 0.030 0.000 0.782 373 E HN 0.842 nan 8.360 nan 0.000 0.491 374 T N -5.398 109.113 114.554 -0.072 0.000 3.028 374 T HA 0.329 4.677 4.350 -0.002 0.000 0.262 374 T C 1.440 176.135 174.700 -0.008 0.000 0.916 374 T CA 0.571 62.662 62.100 -0.014 0.000 0.873 374 T CB 0.715 69.595 68.868 0.019 0.000 1.232 374 T HN 0.142 nan 8.240 nan 0.000 0.529 375 G N 1.288 109.965 108.800 -0.205 0.000 2.148 375 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.254 375 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.254 375 G C -0.020 174.938 174.900 0.098 0.000 0.981 375 G CA 0.065 45.068 45.100 -0.161 0.000 0.670 375 G HN 0.841 nan 8.290 nan 0.000 0.528 376 V N 0.910 120.863 119.914 0.064 0.000 2.407 376 V HA 0.520 4.638 4.120 -0.002 0.000 0.278 376 V C 0.875 177.060 176.094 0.152 0.000 1.037 376 V CA -0.584 61.741 62.300 0.042 0.000 0.900 376 V CB 1.470 33.263 31.823 -0.051 0.000 0.983 376 V HN 0.489 nan 8.190 nan 0.000 0.459 377 R N 3.865 124.420 120.500 0.092 0.000 2.297 377 R HA 0.573 4.912 4.340 -0.002 0.000 0.308 377 R C 0.043 176.303 176.300 -0.067 0.000 1.029 377 R CA -0.052 56.061 56.100 0.021 0.000 0.929 377 R CB 1.016 31.287 30.300 -0.048 0.000 1.046 377 R HN 0.898 nan 8.270 nan 0.000 0.461 378 S N 3.857 119.511 115.700 -0.077 0.000 2.634 378 S HA 0.456 4.924 4.470 -0.002 0.000 0.296 378 S C -0.473 174.049 174.600 -0.129 0.000 1.104 378 S CA -1.081 57.049 58.200 -0.117 0.000 0.920 378 S CB 1.620 64.755 63.200 -0.109 0.000 1.111 378 S HN 0.686 nan 8.310 nan 0.000 0.493 379 M N 2.032 121.550 119.600 -0.138 0.000 2.238 379 M HA 0.365 4.844 4.480 -0.002 0.000 0.350 379 M C -0.180 176.103 176.300 -0.028 0.000 1.138 379 M CA -0.362 54.881 55.300 -0.095 0.000 1.040 379 M CB 1.199 33.749 32.600 -0.082 0.000 1.639 379 M HN 0.861 nan 8.290 nan 0.000 0.451 380 E N 4.699 124.923 120.200 0.040 0.000 2.351 380 E HA 0.037 4.386 4.350 -0.002 0.000 0.266 380 E C -1.029 175.607 176.600 0.061 0.000 1.031 380 E CA 0.407 56.834 56.400 0.045 0.000 0.911 380 E CB 0.510 30.249 29.700 0.065 0.000 0.986 380 E HN 0.549 nan 8.360 nan 0.000 0.446 381 R N 3.315 123.852 120.500 0.061 0.000 2.564 381 R HA 0.379 4.718 4.340 -0.002 0.000 0.282 381 R C 0.027 176.372 176.300 0.075 0.000 1.573 381 R CA -0.305 55.843 56.100 0.080 0.000 1.588 381 R CB 1.188 31.597 30.300 0.182 0.000 1.154 381 R HN 0.657 nan 8.270 nan 0.000 0.606 382 G N 0.014 108.842 108.800 0.046 0.000 2.896 382 G HA2 0.180 4.139 3.960 -0.002 0.000 0.247 382 G HA3 0.180 4.139 3.960 -0.002 0.000 0.247 382 G C 0.487 175.415 174.900 0.046 0.000 1.187 382 G CA -0.593 44.534 45.100 0.046 0.000 0.837 382 G HN 0.264 nan 8.290 nan 0.000 0.559 383 I N 0.322 120.917 120.570 0.042 0.000 2.286 383 I HA -0.107 4.062 4.170 -0.002 0.000 0.248 383 I C 2.179 178.315 176.117 0.032 0.000 1.115 383 I CA 0.981 62.308 61.300 0.045 0.000 1.392 383 I CB -0.002 38.016 38.000 0.031 0.000 1.065 383 I HN 0.249 nan 8.210 nan 0.000 0.418 384 I N 0.329 120.882 120.570 -0.029 0.000 2.163 384 I HA -0.223 3.946 4.170 -0.002 0.000 0.240 384 I C 2.642 178.866 176.117 0.178 0.000 1.081 384 I CA 1.371 62.684 61.300 0.022 0.000 1.353 384 I CB -1.526 36.450 38.000 -0.039 0.000 1.054 384 I HN 0.171 nan 8.210 nan 0.000 0.407 385 S N 1.054 116.829 115.700 0.126 0.000 2.419 385 S HA -0.083 4.385 4.470 -0.002 0.000 0.233 385 S C 2.158 176.798 174.600 0.066 0.000 1.016 385 S CA 1.079 59.302 58.200 0.038 0.000 0.974 385 S CB -0.263 62.826 63.200 -0.184 0.000 0.786 385 S HN 0.539 nan 8.310 nan 0.000 0.492 386 A N 0.970 123.854 122.820 0.106 0.000 2.015 386 A HA 0.410 4.728 4.320 -0.002 0.000 0.219 386 A C 1.382 179.126 177.584 0.266 0.000 1.163 386 A CA 1.128 53.256 52.037 0.151 0.000 0.646 386 A CB -1.063 18.040 19.000 0.171 0.000 0.806 386 A HN 0.944 nan 8.150 nan 0.000 0.448 387 G N -1.715 107.246 108.800 0.269 0.000 2.757 387 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.638 387 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.638 387 G C -0.278 174.749 174.900 0.212 0.000 1.344 387 G CA -0.089 45.173 45.100 0.269 0.000 0.855 387 G HN 0.775 nan 8.290 nan 0.000 0.537 388 R N 0.091 120.621 120.500 0.050 0.000 2.514 388 R HA 0.423 4.762 4.340 -0.002 0.000 0.301 388 R C 0.174 176.266 176.300 -0.348 0.000 0.962 388 R CA -0.869 55.134 56.100 -0.163 0.000 0.882 388 R CB 0.807 31.035 30.300 -0.120 0.000 1.143 388 R HN 0.629 nan 8.270 nan 0.000 0.452 389 N N 3.257 121.560 118.700 -0.662 0.000 2.427 389 N HA -0.053 4.686 4.740 -0.002 0.000 0.269 389 N C -0.238 175.182 175.510 -0.149 0.000 1.235 389 N CA 0.315 53.139 53.050 -0.376 0.000 0.934 389 N CB 0.632 38.940 38.487 -0.299 0.000 1.121 389 N HN 0.560 nan 8.380 nan 0.000 0.480 390 N N 3.015 121.676 118.700 -0.064 0.000 2.457 390 N HA -0.069 4.670 4.740 -0.002 0.000 0.180 390 N C 1.482 176.967 175.510 -0.042 0.000 1.050 390 N CA 0.419 53.436 53.050 -0.056 0.000 0.906 390 N CB 0.245 38.711 38.487 -0.035 0.000 0.968 390 N HN 0.315 nan 8.380 nan 0.000 0.445 391 V N 0.687 120.586 119.914 -0.025 0.000 2.255 391 V HA -0.169 3.950 4.120 -0.002 0.000 0.243 391 V C 2.482 178.559 176.094 -0.029 0.000 1.038 391 V CA 2.306 64.596 62.300 -0.017 0.000 1.008 391 V CB -0.929 30.895 31.823 0.002 0.000 0.645 391 V HN 0.485 nan 8.190 nan 0.000 0.449 392 T N -3.048 111.484 114.554 -0.037 0.000 3.051 392 T HA 0.275 4.624 4.350 -0.002 0.000 0.255 392 T C 1.618 176.279 174.700 -0.064 0.000 1.085 392 T CA 1.222 63.298 62.100 -0.040 0.000 1.109 392 T CB 0.665 69.516 68.868 -0.028 0.000 0.921 392 T HN 1.051 nan 8.240 nan 0.000 0.488 393 G N 1.211 109.954 108.800 -0.095 0.000 2.176 393 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.253 393 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.253 393 G C -0.134 174.667 174.900 -0.165 0.000 0.979 393 G CA 0.076 45.102 45.100 -0.123 0.000 0.641 393 G HN 0.617 nan 8.290 nan 0.000 0.530 394 E N 1.273 121.385 120.200 -0.147 0.000 2.343 394 E HA 0.285 4.634 4.350 -0.002 0.000 0.269 394 E C 0.337 176.830 176.600 -0.178 0.000 1.047 394 E CA -0.646 55.668 56.400 -0.143 0.000 0.874 394 E CB 0.428 30.096 29.700 -0.053 0.000 1.033 394 E HN 0.470 nan 8.360 nan 0.000 0.409 395 H N 1.414 120.478 119.070 -0.011 0.000 2.972 395 H HA -0.009 4.546 4.556 -0.002 0.000 0.343 395 H C -0.016 175.292 175.328 -0.034 0.000 1.054 395 H CA 0.707 56.762 56.048 0.012 0.000 1.412 395 H CB 0.146 29.995 29.762 0.146 0.000 1.385 395 H HN 0.357 nan 8.280 nan 0.000 0.600 396 H N 2.300 121.502 119.070 0.220 0.000 2.803 396 H HA 0.170 4.724 4.556 -0.002 0.000 0.330 396 H C 0.512 175.933 175.328 0.155 0.000 1.057 396 H CA -0.019 56.119 56.048 0.150 0.000 1.458 396 H CB 0.672 30.501 29.762 0.112 0.000 1.470 396 H HN 0.321 nan 8.280 nan 0.000 0.560 397 R N 4.708 125.357 120.500 0.249 0.000 2.287 397 R HA 0.221 4.560 4.340 -0.002 0.000 0.316 397 R C -2.407 173.970 176.300 0.128 0.000 1.050 397 R CA -1.866 54.335 56.100 0.169 0.000 0.983 397 R CB 0.854 31.241 30.300 0.146 0.000 1.140 397 R HN 0.536 nan 8.270 nan 0.000 0.528 398 P HA 0.137 nan 4.420 nan 0.000 0.282 398 P C -0.100 177.243 177.300 0.070 0.000 1.249 398 P CA -0.522 62.630 63.100 0.087 0.000 0.806 398 P CB 1.632 33.380 31.700 0.079 0.000 0.984 399 K N 1.609 122.046 120.400 0.063 0.000 2.063 399 K HA -0.036 4.283 4.320 -0.002 0.000 0.208 399 K C 0.668 177.295 176.600 0.044 0.000 1.048 399 K CA 0.931 57.249 56.287 0.052 0.000 0.928 399 K CB -0.284 32.246 32.500 0.051 0.000 0.713 399 K HN 0.433 nan 8.250 nan 0.000 0.442 400 L N 2.121 123.367 121.223 0.038 0.000 2.325 400 L HA 0.111 4.449 4.340 -0.002 0.000 0.284 400 L C -0.504 176.394 176.870 0.047 0.000 1.089 400 L CA -0.363 54.493 54.840 0.027 0.000 0.836 400 L CB 0.967 43.021 42.059 -0.009 0.000 1.184 400 L HN 0.100 nan 8.230 nan 0.000 0.444 401 E N 3.412 123.644 120.200 0.054 0.000 2.256 401 E HA 0.274 4.623 4.350 -0.002 0.000 0.243 401 E C -0.638 176.004 176.600 0.071 0.000 0.925 401 E CA -0.495 55.940 56.400 0.058 0.000 0.748 401 E CB 0.797 30.527 29.700 0.051 0.000 1.206 401 E HN 0.542 nan 8.360 nan 0.000 0.428 402 T N -0.412 114.196 114.554 0.090 0.000 2.916 402 T HA 0.678 5.027 4.350 -0.002 0.000 0.292 402 T C -0.646 174.109 174.700 0.091 0.000 1.055 402 T CA -0.877 61.303 62.100 0.133 0.000 1.009 402 T CB 1.445 70.474 68.868 0.268 0.000 1.118 402 T HN 0.025 nan 8.240 nan 0.000 0.497 403 V N 2.026 121.968 119.914 0.047 0.000 2.384 403 V HA 0.550 4.668 4.120 -0.002 0.000 0.287 403 V C 0.273 176.287 176.094 -0.133 0.000 1.020 403 V CA -0.927 61.348 62.300 -0.042 0.000 0.850 403 V CB 1.356 33.125 31.823 -0.090 0.000 0.987 403 V HN 0.930 nan 8.190 nan 0.000 0.436 404 R N 4.964 125.318 120.500 -0.242 0.000 2.229 404 R HA 0.553 4.892 4.340 -0.002 0.000 0.328 404 R C -1.095 174.967 176.300 -0.398 0.000 1.009 404 R CA -0.564 55.191 56.100 -0.575 0.000 0.864 404 R CB 0.670 30.585 30.300 -0.641 0.000 1.085 404 R HN 0.695 nan 8.270 nan 0.000 0.453 405 L N 5.312 126.291 121.223 -0.407 0.000 2.314 405 L HA 0.307 4.646 4.340 -0.002 0.000 0.275 405 L C -0.372 176.334 176.870 -0.274 0.000 1.068 405 L CA -0.534 54.145 54.840 -0.267 0.000 0.894 405 L CB 1.332 43.272 42.059 -0.197 0.000 1.275 405 L HN 0.630 nan 8.230 nan 0.000 0.432 406 T N 2.503 116.928 114.554 -0.216 0.000 2.767 406 T HA 0.507 4.856 4.350 -0.002 0.000 0.288 406 T C 0.097 174.768 174.700 -0.048 0.000 0.963 406 T CA -0.523 61.495 62.100 -0.137 0.000 1.019 406 T CB 1.782 70.613 68.868 -0.063 0.000 0.923 406 T HN 0.121 nan 8.240 nan 0.000 0.468 407 I N 4.673 125.244 120.570 0.002 0.000 2.307 407 I HA 0.329 4.498 4.170 -0.002 0.000 0.289 407 I C -2.374 173.818 176.117 0.125 0.000 1.021 407 I CA -3.490 57.844 61.300 0.057 0.000 1.224 407 I CB 0.435 38.456 38.000 0.036 0.000 1.376 407 I HN 0.293 nan 8.210 nan 0.000 0.470 408 P HA 0.202 nan 4.420 nan 0.000 0.269 408 P C -0.406 176.969 177.300 0.126 0.000 1.215 408 P CA -0.319 62.865 63.100 0.139 0.000 0.780 408 P CB 0.550 32.331 31.700 0.134 0.000 0.898 409 R N 2.419 122.979 120.500 0.101 0.000 2.340 409 R HA 0.321 4.660 4.340 -0.002 0.000 0.300 409 R C 0.650 176.983 176.300 0.057 0.000 1.069 409 R CA -0.404 55.776 56.100 0.134 0.000 0.984 409 R CB 0.198 30.615 30.300 0.195 0.000 1.003 409 R HN 0.431 nan 8.270 nan 0.000 0.459 410 R N 0.312 120.870 120.500 0.097 0.000 3.951 410 R HA -0.202 4.136 4.340 -0.002 0.000 0.352 410 R C 0.461 176.699 176.300 -0.103 0.000 1.178 410 R CA 0.557 56.609 56.100 -0.080 0.000 0.949 410 R CB -2.237 27.765 30.300 -0.498 0.000 1.452 410 R HN 0.435 nan 8.270 nan 0.000 0.540 411 V N -1.050 118.799 119.914 -0.109 0.000 2.795 411 V HA 0.067 4.186 4.120 -0.002 0.000 0.243 411 V C 0.709 176.516 176.094 -0.479 0.000 1.069 411 V CA 1.319 63.389 62.300 -0.384 0.000 1.089 411 V CB -0.090 31.357 31.823 -0.626 0.000 0.756 411 V HN 0.167 nan 8.190 nan 0.000 0.471 412 Y N 0.299 120.666 120.300 0.112 0.000 2.587 412 Y HA 0.608 5.157 4.550 -0.002 0.000 0.337 412 Y C 0.643 176.675 175.900 0.221 0.000 1.065 412 Y CA -0.895 57.330 58.100 0.208 0.000 1.126 412 Y CB 1.342 39.839 38.460 0.062 0.000 1.279 412 Y HN 0.057 nan 8.280 nan 0.000 0.489 413 T N -3.549 111.270 114.554 0.442 0.000 2.927 413 T HA 0.302 4.650 4.350 -0.002 0.000 0.286 413 T C 0.248 174.920 174.700 -0.047 0.000 1.040 413 T CA -0.473 61.654 62.100 0.044 0.000 1.010 413 T CB 0.545 69.363 68.868 -0.084 0.000 1.177 413 T HN 0.475 nan 8.240 nan 0.000 0.546 414 Y N 0.279 120.531 120.300 -0.081 0.000 2.274 414 Y HA 0.096 4.645 4.550 -0.002 0.000 0.290 414 Y C 2.966 178.780 175.900 -0.143 0.000 1.145 414 Y CA 1.319 59.270 58.100 -0.248 0.000 1.203 414 Y CB -1.110 37.037 38.460 -0.522 0.000 0.984 414 Y HN 0.826 nan 8.280 nan 0.000 0.533 415 A N -0.469 122.355 122.820 0.006 0.000 1.933 415 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 415 A C 1.767 179.350 177.584 -0.002 0.000 1.175 415 A CA 1.865 53.887 52.037 -0.026 0.000 0.628 415 A CB -1.010 17.929 19.000 -0.102 0.000 0.814 415 A HN 0.620 nan 8.150 nan 0.000 0.444 416 H N -1.331 117.772 119.070 0.055 0.000 2.353 416 H HA -0.093 4.461 4.556 -0.002 0.000 0.300 416 H C 2.173 177.472 175.328 -0.048 0.000 1.090 416 H CA 1.439 57.464 56.048 -0.037 0.000 1.327 416 H CB -0.118 29.616 29.762 -0.045 0.000 1.383 416 H HN 0.292 nan 8.280 nan 0.000 0.508 417 M N 0.657 120.341 119.600 0.139 0.000 2.149 417 M HA -0.172 4.306 4.480 -0.002 0.000 0.261 417 M C 1.363 177.763 176.300 0.166 0.000 1.064 417 M CA 1.220 56.608 55.300 0.148 0.000 1.102 417 M CB -0.542 32.232 32.600 0.289 0.000 1.369 417 M HN 0.297 nan 8.290 nan 0.000 0.408 418 D N 0.138 120.657 120.400 0.198 0.000 2.117 418 D HA -0.095 4.544 4.640 -0.002 0.000 0.197 418 D C 2.292 178.649 176.300 0.095 0.000 0.987 418 D CA 0.994 55.086 54.000 0.152 0.000 0.829 418 D CB -0.245 40.641 40.800 0.144 0.000 0.961 418 D HN 0.140 nan 8.370 nan 0.000 0.460 419 V N 0.854 120.826 119.914 0.097 0.000 2.282 419 V HA -0.253 3.866 4.120 -0.002 0.000 0.249 419 V C 2.682 178.805 176.094 0.049 0.000 1.057 419 V CA 1.258 63.614 62.300 0.093 0.000 1.032 419 V CB -0.546 31.359 31.823 0.136 0.000 0.645 419 V HN 0.055 nan 8.190 nan 0.000 0.447 420 V N 0.225 120.146 119.914 0.011 0.000 2.233 420 V HA -0.278 3.840 4.120 -0.002 0.000 0.247 420 V C 2.684 178.782 176.094 0.008 0.000 1.050 420 V CA 2.255 64.544 62.300 -0.017 0.000 1.010 420 V CB -1.310 30.475 31.823 -0.062 0.000 0.637 420 V HN 0.566 nan 8.190 nan 0.000 0.444 421 A N 0.055 122.883 122.820 0.013 0.000 1.873 421 A HA -0.236 4.083 4.320 -0.002 0.000 0.215 421 A C 1.983 179.581 177.584 0.023 0.000 1.186 421 A CA 1.992 54.029 52.037 -0.000 0.000 0.616 421 A CB -0.744 18.231 19.000 -0.043 0.000 0.823 421 A HN 0.551 nan 8.150 nan 0.000 0.442 422 D N -0.167 120.255 120.400 0.036 0.000 2.123 422 D HA -0.098 4.541 4.640 -0.002 0.000 0.196 422 D C 2.034 178.373 176.300 0.064 0.000 0.992 422 D CA 1.528 55.556 54.000 0.047 0.000 0.833 422 D CB -0.792 40.039 40.800 0.052 0.000 0.954 422 D HN 0.445 nan 8.370 nan 0.000 0.455 423 G N 0.667 109.506 108.800 0.064 0.000 2.418 423 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 423 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 423 G C 1.804 176.767 174.900 0.106 0.000 1.158 423 G CA 0.333 45.477 45.100 0.074 0.000 0.771 423 G HN 0.269 nan 8.290 nan 0.000 0.545 424 I N 0.457 121.090 120.570 0.105 0.000 2.252 424 I HA -0.096 4.072 4.170 -0.002 0.000 0.245 424 I C 2.635 178.910 176.117 0.263 0.000 1.102 424 I CA 0.674 62.084 61.300 0.183 0.000 1.385 424 I CB -0.172 37.914 38.000 0.143 0.000 1.064 424 I HN 0.133 nan 8.210 nan 0.000 0.414 425 I N 0.755 121.416 120.570 0.152 0.000 2.226 425 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 425 I C 2.642 178.853 176.117 0.157 0.000 1.100 425 I CA 1.480 62.858 61.300 0.129 0.000 1.374 425 I CB -0.348 37.682 38.000 0.050 0.000 1.057 425 I HN 0.204 nan 8.210 nan 0.000 0.413 426 K N 1.257 121.739 120.400 0.138 0.000 2.057 426 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 426 K C 2.189 178.904 176.600 0.192 0.000 1.049 426 K CA 1.316 57.688 56.287 0.141 0.000 0.931 426 K CB -0.064 32.511 32.500 0.125 0.000 0.714 426 K HN 0.232 nan 8.250 nan 0.000 0.440 427 L N 0.008 121.374 121.223 0.237 0.000 2.046 427 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 427 L C 2.435 179.515 176.870 0.350 0.000 1.077 427 L CA 1.362 56.385 54.840 0.304 0.000 0.747 427 L CB -0.514 41.743 42.059 0.330 0.000 0.896 427 L HN 0.284 nan 8.230 nan 0.000 0.432 428 Y N 0.824 121.242 120.300 0.197 0.000 2.224 428 Y HA -0.294 4.255 4.550 -0.003 0.000 0.289 428 Y C 2.607 178.380 175.900 -0.213 0.000 1.146 428 Y CA 1.590 59.561 58.100 -0.216 0.000 1.182 428 Y CB -0.213 38.008 38.460 -0.397 0.000 0.983 428 Y HN 0.217 nan 8.280 nan 0.000 0.524 429 Q N -1.201 118.487 119.800 -0.186 0.000 2.226 429 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 429 Q C 0.191 175.739 176.000 -0.753 0.000 0.975 429 Q CA 1.262 56.792 55.803 -0.455 0.000 0.866 429 Q CB -0.052 28.451 28.738 -0.391 0.000 0.915 429 Q HN 0.609 nan 8.270 nan 0.000 0.440 430 H N -0.538 118.464 119.070 -0.113 0.000 2.591 430 H HA 0.129 4.684 4.556 -0.002 0.000 0.241 430 H C 0.654 175.917 175.328 -0.107 0.000 1.292 430 H CA -0.076 55.904 56.048 -0.114 0.000 1.022 430 H CB 0.312 30.035 29.762 -0.065 0.000 1.875 430 H HN 0.274 nan 8.280 nan 0.000 0.570 431 K N 0.777 121.103 120.400 -0.123 0.000 2.152 431 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 431 K C 0.767 177.310 176.600 -0.095 0.000 1.048 431 K CA 1.659 57.943 56.287 -0.005 0.000 0.933 431 K CB 0.052 32.456 32.500 -0.159 0.000 0.721 431 K HN 0.139 nan 8.250 nan 0.000 0.447 432 E N 1.661 121.676 120.200 -0.308 0.000 2.267 432 E HA -0.165 4.184 4.350 -0.002 0.000 0.197 432 E C 1.168 177.473 176.600 -0.492 0.000 0.998 432 E CA 1.400 57.407 56.400 -0.656 0.000 0.830 432 E CB -0.209 29.267 29.700 -0.374 0.000 0.751 432 E HN 0.427 nan 8.360 nan 0.000 0.491 433 D N 0.193 120.479 120.400 -0.191 0.000 2.347 433 D HA 0.024 4.663 4.640 -0.002 0.000 0.215 433 D C 0.314 176.585 176.300 -0.048 0.000 0.976 433 D CA 0.248 54.186 54.000 -0.102 0.000 0.884 433 D CB 0.028 40.796 40.800 -0.053 0.000 0.915 433 D HN 0.249 nan 8.370 nan 0.000 0.526 434 I N 1.793 122.394 120.570 0.052 0.000 2.533 434 I HA 0.016 4.184 4.170 -0.002 0.000 0.284 434 I C 0.844 177.042 176.117 0.135 0.000 1.109 434 I CA 0.045 61.413 61.300 0.114 0.000 1.412 434 I CB 0.532 38.655 38.000 0.204 0.000 1.396 434 I HN -0.358 nan 8.210 nan 0.000 0.543 435 R N 4.109 124.558 120.500 -0.085 0.000 2.457 435 R HA 0.438 4.776 4.340 -0.002 0.000 0.284 435 R C 0.415 176.718 176.300 0.006 0.000 1.024 435 R CA -0.541 55.483 56.100 -0.126 0.000 1.025 435 R CB 1.095 31.095 30.300 -0.501 0.000 1.063 435 R HN 0.784 nan 8.270 nan 0.000 0.493 436 G N 1.780 110.580 108.800 0.000 0.000 2.606 436 G HA2 0.337 4.295 3.960 -0.002 0.000 0.252 436 G HA3 0.337 4.295 3.960 -0.002 0.000 0.252 436 G C -0.472 174.455 174.900 0.045 0.000 1.206 436 G CA -0.546 44.534 45.100 -0.033 0.000 0.861 436 G HN 0.294 nan 8.290 nan 0.000 0.561 437 L N -0.111 121.083 121.223 -0.049 0.000 2.319 437 L HA 0.623 4.962 4.340 -0.002 0.000 0.267 437 L C 0.088 176.966 176.870 0.013 0.000 1.011 437 L CA -0.984 53.858 54.840 0.003 0.000 0.818 437 L CB 2.402 44.423 42.059 -0.064 0.000 1.316 437 L HN 0.696 nan 8.230 nan 0.000 0.432 438 K N 0.686 121.206 120.400 0.199 0.000 2.426 438 K HA 0.525 4.843 4.320 -0.002 0.000 0.251 438 K C -1.225 175.655 176.600 0.467 0.000 0.941 438 K CA -0.819 55.639 56.287 0.284 0.000 0.808 438 K CB 1.766 34.367 32.500 0.167 0.000 1.265 438 K HN 0.054 nan 8.250 nan 0.000 0.432 439 F N 2.188 122.453 119.950 0.525 0.000 2.572 439 F HA 0.056 4.582 4.527 -0.002 0.000 0.370 439 F C 1.469 177.308 175.800 0.065 0.000 1.103 439 F CA -0.080 58.001 58.000 0.135 0.000 1.286 439 F CB 0.443 39.485 39.000 0.069 0.000 1.105 439 F HN 0.582 nan 8.300 nan 0.000 0.583 440 I N 0.469 121.154 120.570 0.191 0.000 4.139 440 I HA 0.270 4.439 4.170 -0.002 0.000 0.320 440 I C -0.759 175.459 176.117 0.167 0.000 1.290 440 I CA -0.066 61.330 61.300 0.159 0.000 1.253 440 I CB 0.496 38.578 38.000 0.136 0.000 1.122 440 I HN 0.395 nan 8.210 nan 0.000 0.421 441 Y N 2.155 122.443 120.300 -0.020 0.000 2.396 441 Y HA 0.597 5.146 4.550 -0.002 0.000 0.332 441 Y C -1.354 174.472 175.900 -0.123 0.000 1.034 441 Y CA -1.220 56.837 58.100 -0.072 0.000 1.057 441 Y CB 1.452 39.863 38.460 -0.081 0.000 1.220 441 Y HN 0.174 nan 8.280 nan 0.000 0.440 442 E N 8.604 128.229 120.200 -0.957 0.000 2.244 442 E HA 0.471 4.820 4.350 -0.002 0.000 0.260 442 E C -2.814 173.199 176.600 -0.979 0.000 0.884 442 E CA -2.387 53.399 56.400 -1.023 0.000 0.777 442 E CB 1.615 30.602 29.700 -1.187 0.000 1.197 442 E HN 0.452 nan 8.360 nan 0.000 0.416 443 P HA 0.140 nan 4.420 nan 0.000 0.274 443 P C -0.094 177.021 177.300 -0.308 0.000 1.246 443 P CA -0.274 62.556 63.100 -0.451 0.000 0.795 443 P CB 0.921 32.475 31.700 -0.244 0.000 1.006 444 K N -0.480 119.803 120.400 -0.195 0.000 2.217 444 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 444 K C 1.094 177.629 176.600 -0.109 0.000 1.051 444 K CA 0.940 57.139 56.287 -0.148 0.000 0.952 444 K CB 0.090 32.528 32.500 -0.102 0.000 0.736 444 K HN 0.565 nan 8.250 nan 0.000 0.453 445 Q N 0.011 119.750 119.800 -0.101 0.000 2.456 445 Q HA 0.172 4.511 4.340 -0.002 0.000 0.283 445 Q C -0.148 175.787 176.000 -0.109 0.000 1.084 445 Q CA -0.855 54.904 55.803 -0.074 0.000 0.801 445 Q CB 1.396 30.097 28.738 -0.062 0.000 1.434 445 Q HN -0.033 nan 8.270 nan 0.000 0.419 446 L N 1.004 122.165 121.223 -0.104 0.000 3.678 446 L HA -0.281 4.058 4.340 -0.002 0.000 0.425 446 L C 1.621 178.259 176.870 -0.387 0.000 1.240 446 L CA 1.576 56.243 54.840 -0.288 0.000 0.876 446 L CB -1.035 40.817 42.059 -0.345 0.000 1.766 446 L HN 0.958 nan 8.230 nan 0.000 0.917 447 R N -0.692 119.728 120.500 -0.132 0.000 2.120 447 R HA -0.189 4.149 4.340 -0.002 0.000 0.234 447 R C 2.075 178.362 176.300 -0.021 0.000 1.123 447 R CA 2.006 58.060 56.100 -0.076 0.000 0.975 447 R CB -0.785 29.515 30.300 -0.001 0.000 0.866 447 R HN 0.584 nan 8.270 nan 0.000 0.446 448 F N -0.860 119.135 119.950 0.075 0.000 2.333 448 F HA 0.035 4.561 4.527 -0.002 0.000 0.300 448 F C 1.847 177.663 175.800 0.027 0.000 1.083 448 F CA 0.196 58.256 58.000 0.100 0.000 1.395 448 F CB -0.569 38.482 39.000 0.084 0.000 1.056 448 F HN -0.063 nan 8.300 nan 0.000 0.529 449 F N 2.314 121.703 119.950 -0.935 0.000 2.270 449 F HA 0.048 4.573 4.527 -0.002 0.000 0.295 449 F C 2.126 177.755 175.800 -0.285 0.000 1.087 449 F CA 1.683 59.168 58.000 -0.857 0.000 1.365 449 F CB -0.389 38.006 39.000 -1.008 0.000 1.056 449 F HN 0.136 nan 8.300 nan 0.000 0.506 450 T N -2.539 111.908 114.554 -0.178 0.000 3.087 450 T HA 0.573 4.922 4.350 -0.002 0.000 0.283 450 T C 0.600 175.355 174.700 0.091 0.000 0.956 450 T CA 0.154 62.201 62.100 -0.088 0.000 0.894 450 T CB -0.751 68.112 68.868 -0.009 0.000 1.160 450 T HN 0.215 nan 8.240 nan 0.000 0.532 451 A N 1.944 124.786 122.820 0.036 0.000 2.483 451 A HA 0.632 4.951 4.320 -0.002 0.000 0.238 451 A C 0.282 177.805 177.584 -0.101 0.000 1.070 451 A CA -0.250 51.757 52.037 -0.051 0.000 0.770 451 A CB 0.192 19.186 19.000 -0.010 0.000 1.008 451 A HN 0.601 nan 8.150 nan 0.000 0.497 452 R N 0.023 120.413 120.500 -0.184 0.000 2.740 452 R HA 0.709 5.048 4.340 -0.002 0.000 0.282 452 R C -1.556 174.480 176.300 -0.441 0.000 0.969 452 R CA -0.340 55.669 56.100 -0.151 0.000 0.918 452 R CB 1.611 31.945 30.300 0.055 0.000 1.175 452 R HN 0.639 nan 8.270 nan 0.000 0.464 453 F N -0.528 119.520 119.950 0.163 0.000 2.620 453 F HA 0.437 4.963 4.527 -0.002 0.000 0.320 453 F C -0.169 175.736 175.800 0.175 0.000 1.069 453 F CA -0.794 57.284 58.000 0.130 0.000 0.953 453 F CB 1.997 41.021 39.000 0.039 0.000 1.322 453 F HN 0.352 nan 8.300 nan 0.000 0.479 454 D N -0.860 119.701 120.400 0.268 0.000 2.552 454 D HA 0.331 4.970 4.640 -0.002 0.000 0.239 454 D C -1.442 174.813 176.300 -0.076 0.000 1.139 454 D CA -0.534 53.526 54.000 0.100 0.000 0.914 454 D CB 1.387 42.284 40.800 0.163 0.000 1.461 454 D HN 0.206 nan 8.370 nan 0.000 0.462 455 Y N 0.707 120.939 120.300 -0.113 0.000 2.480 455 Y HA 0.236 4.785 4.550 -0.002 0.000 0.338 455 Y C 1.217 177.094 175.900 -0.039 0.000 1.220 455 Y CA 0.039 58.054 58.100 -0.142 0.000 1.430 455 Y CB 0.255 38.609 38.460 -0.177 0.000 1.311 455 Y HN 0.244 nan 8.280 nan 0.000 0.575 456 I N 0.000 120.661 120.570 0.151 0.000 2.984 456 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 456 I CA 0.000 61.345 61.300 0.075 0.000 1.566 456 I CB 0.000 38.013 38.000 0.021 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494