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 3iqe_1_C DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.685 174.700 -0.026 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 V N 2.213 122.101 119.914 -0.044 0.000 2.350 3 V HA 0.739 4.861 4.120 0.003 0.000 0.276 3 V C 0.711 176.764 176.094 -0.069 0.000 1.028 3 V CA -0.720 61.540 62.300 -0.066 0.000 0.860 3 V CB 1.096 32.867 31.823 -0.087 0.000 0.990 3 V HN 1.178 nan 8.190 nan 0.000 0.453 4 A N 5.871 128.666 122.820 -0.041 0.000 2.388 4 A HA 0.657 4.979 4.320 0.003 0.000 0.257 4 A C 0.070 177.607 177.584 -0.078 0.000 1.095 4 A CA -0.326 51.708 52.037 -0.005 0.000 0.791 4 A CB 0.398 19.467 19.000 0.115 0.000 1.029 4 A HN 0.821 nan 8.150 nan 0.000 0.489 5 K N 0.468 120.793 120.400 -0.125 0.000 2.427 5 K HA 0.687 5.009 4.320 0.003 0.000 0.252 5 K C -0.909 175.553 176.600 -0.230 0.000 0.931 5 K CA -0.401 55.760 56.287 -0.211 0.000 0.793 5 K CB 2.500 34.639 32.500 -0.602 0.000 1.211 5 K HN 0.876 nan 8.250 nan 0.000 0.426 6 A N 3.104 125.925 122.820 0.002 0.000 2.515 6 A HA 0.694 5.016 4.320 0.003 0.000 0.298 6 A C -1.184 176.378 177.584 -0.036 0.000 1.059 6 A CA -0.756 51.041 52.037 -0.400 0.000 0.698 6 A CB 0.960 19.222 19.000 -1.230 0.000 1.289 6 A HN 0.677 nan 8.150 nan 0.000 0.404 7 I N 1.084 121.488 120.570 -0.276 0.000 2.404 7 I HA 0.445 4.617 4.170 0.003 0.000 0.293 7 I C -1.291 174.599 176.117 -0.379 0.000 0.992 7 I CA -0.295 60.900 61.300 -0.176 0.000 1.149 7 I CB 1.508 39.433 38.000 -0.126 0.000 1.315 7 I HN 0.547 nan 8.210 nan 0.000 0.446 8 F N 6.267 126.115 119.950 -0.171 0.000 2.444 8 F HA 0.545 5.076 4.527 0.006 0.000 0.342 8 F C 0.065 175.803 175.800 -0.104 0.000 1.121 8 F CA -0.501 57.401 58.000 -0.164 0.000 0.997 8 F CB 1.403 40.252 39.000 -0.251 0.000 1.130 8 F HN 0.150 nan 8.300 nan 0.000 0.454 9 I N 3.795 124.420 120.570 0.092 0.000 2.378 9 I HA 0.377 4.549 4.170 0.003 0.000 0.291 9 I C -0.691 175.379 176.117 -0.079 0.000 0.992 9 I CA -0.732 60.603 61.300 0.059 0.000 1.154 9 I CB 1.624 39.731 38.000 0.180 0.000 1.315 9 I HN 0.465 nan 8.210 nan 0.000 0.448 10 K N 5.795 126.148 120.400 -0.079 0.000 2.559 10 K HA 0.553 4.875 4.320 0.003 0.000 0.249 10 K C -1.602 174.934 176.600 -0.106 0.000 0.958 10 K CA -0.428 55.773 56.287 -0.143 0.000 0.901 10 K CB 1.585 34.036 32.500 -0.082 0.000 1.124 10 K HN 0.563 nan 8.250 nan 0.000 0.437 11 C N 2.482 121.679 119.300 -0.172 0.000 2.340 11 C HA 0.812 5.274 4.460 0.003 0.000 0.323 11 C C 0.720 175.699 174.990 -0.018 0.000 1.260 11 C CA -0.444 58.560 59.018 -0.023 0.000 1.464 11 C CB 0.232 28.052 27.740 0.133 0.000 2.156 11 C HN 1.103 nan 8.230 nan 0.000 0.476 12 G N 4.066 112.872 108.800 0.010 0.000 2.760 12 G HA2 -0.069 3.893 3.960 0.003 0.000 0.246 12 G HA3 -0.069 3.893 3.960 0.003 0.000 0.246 12 G C -1.114 173.789 174.900 0.005 0.000 1.359 12 G CA -0.376 44.737 45.100 0.021 0.000 0.861 12 G HN 0.887 nan 8.290 nan 0.000 0.541 13 N N -1.390 117.324 118.700 0.024 0.000 2.225 13 N HA 0.788 5.530 4.740 0.003 0.000 0.298 13 N C -1.239 174.303 175.510 0.054 0.000 1.076 13 N CA -0.682 52.386 53.050 0.029 0.000 0.792 13 N CB 1.640 40.149 38.487 0.037 0.000 1.498 13 N HN 0.724 nan 8.380 nan 0.000 0.474 14 L N 1.184 122.443 121.223 0.060 0.000 2.434 14 L HA 0.571 4.913 4.340 0.003 0.000 0.260 14 L C 1.382 178.319 176.870 0.111 0.000 0.983 14 L CA -0.377 54.519 54.840 0.093 0.000 0.820 14 L CB 1.886 43.995 42.059 0.083 0.000 1.361 14 L HN 0.770 nan 8.230 nan 0.000 0.410 15 G N 0.544 109.435 108.800 0.150 0.000 2.442 15 G HA2 -0.200 3.762 3.960 0.003 0.000 0.219 15 G HA3 -0.200 3.762 3.960 0.003 0.000 0.219 15 G C 0.940 175.989 174.900 0.247 0.000 1.141 15 G CA 1.485 46.702 45.100 0.196 0.000 0.763 15 G HN 0.637 nan 8.290 nan 0.000 0.554 16 T N 1.041 115.742 114.554 0.244 0.000 2.942 16 T HA -0.070 4.282 4.350 0.003 0.000 0.265 16 T C 2.834 177.587 174.700 0.088 0.000 1.062 16 T CA 1.589 63.847 62.100 0.264 0.000 1.139 16 T CB -0.181 68.855 68.868 0.279 0.000 0.883 16 T HN 0.513 nan 8.240 nan 0.000 0.468 17 S N 0.881 116.618 115.700 0.062 0.000 2.470 17 S HA 0.127 4.599 4.470 0.003 0.000 0.225 17 S C 2.042 176.605 174.600 -0.060 0.000 1.006 17 S CA 0.230 58.429 58.200 -0.001 0.000 0.934 17 S CB -0.439 62.750 63.200 -0.019 0.000 0.778 17 S HN 0.333 nan 8.310 nan 0.000 0.517 18 M N 0.464 120.043 119.600 -0.035 0.000 2.159 18 M HA 0.079 4.561 4.480 0.003 0.000 0.263 18 M C 1.444 177.660 176.300 -0.139 0.000 1.063 18 M CA 1.416 56.679 55.300 -0.062 0.000 1.110 18 M CB -0.143 32.453 32.600 -0.006 0.000 1.374 18 M HN 0.295 nan 8.290 nan 0.000 0.411 19 M N -0.569 118.911 119.600 -0.201 0.000 2.382 19 M HA 0.075 4.557 4.480 0.003 0.000 0.247 19 M C 1.876 177.940 176.300 -0.393 0.000 1.104 19 M CA 0.370 55.467 55.300 -0.338 0.000 1.030 19 M CB -0.492 31.759 32.600 -0.581 0.000 1.424 19 M HN 0.444 nan 8.290 nan 0.000 0.486 20 M N 0.888 120.290 119.600 -0.329 0.000 2.089 20 M HA -0.233 4.249 4.480 0.003 0.000 0.257 20 M C 1.363 177.343 176.300 -0.534 0.000 1.071 20 M CA 2.369 57.491 55.300 -0.298 0.000 1.096 20 M CB -1.320 31.212 32.600 -0.114 0.000 1.330 20 M HN 0.179 nan 8.290 nan 0.000 0.403 21 D N 0.834 120.735 120.400 -0.831 0.000 2.162 21 D HA -0.130 4.512 4.640 0.003 0.000 0.203 21 D C 1.933 177.936 176.300 -0.495 0.000 0.967 21 D CA 1.388 54.715 54.000 -1.122 0.000 0.840 21 D CB -0.593 39.348 40.800 -1.431 0.000 0.972 21 D HN 0.538 nan 8.370 nan 0.000 0.482 22 M N 0.224 119.621 119.600 -0.339 0.000 2.296 22 M HA 0.040 4.522 4.480 0.003 0.000 0.265 22 M C 2.363 178.595 176.300 -0.114 0.000 1.064 22 M CA 0.672 55.867 55.300 -0.176 0.000 1.109 22 M CB -0.152 32.353 32.600 -0.158 0.000 1.396 22 M HN -0.049 nan 8.290 nan 0.000 0.430 23 L N 0.132 121.260 121.223 -0.158 0.000 2.265 23 L HA -0.165 4.177 4.340 0.003 0.000 0.215 23 L C 1.980 178.907 176.870 0.094 0.000 1.117 23 L CA 0.846 55.652 54.840 -0.057 0.000 0.782 23 L CB -0.523 41.471 42.059 -0.108 0.000 0.914 23 L HN 0.399 nan 8.230 nan 0.000 0.441 24 L N -1.215 120.036 121.223 0.048 0.000 2.509 24 L HA 0.071 4.413 4.340 0.003 0.000 0.222 24 L C 0.240 177.053 176.870 -0.095 0.000 1.123 24 L CA 0.302 55.190 54.840 0.080 0.000 0.856 24 L CB -0.003 42.153 42.059 0.160 0.000 0.985 24 L HN 0.125 nan 8.230 nan 0.000 0.456 25 D N 0.150 120.554 120.400 0.007 0.000 2.978 25 D HA -0.014 4.628 4.640 0.003 0.000 0.268 25 D C 1.203 177.517 176.300 0.024 0.000 1.252 25 D CA 0.002 53.988 54.000 -0.025 0.000 0.771 25 D CB 0.568 41.352 40.800 -0.027 0.000 1.361 25 D HN 0.133 nan 8.370 nan 0.000 0.558 26 E N 0.675 120.923 120.200 0.080 0.000 2.338 26 E HA -0.119 4.233 4.350 0.003 0.000 0.197 26 E C 0.685 177.304 176.600 0.032 0.000 1.007 26 E CA 0.538 56.971 56.400 0.055 0.000 0.849 26 E CB 0.129 29.877 29.700 0.079 0.000 0.774 26 E HN 0.365 nan 8.360 nan 0.000 0.506 27 R N -0.236 120.284 120.500 0.033 0.000 2.543 27 R HA 0.397 4.739 4.340 0.003 0.000 0.323 27 R C 0.487 176.787 176.300 0.001 0.000 1.002 27 R CA 0.350 56.459 56.100 0.015 0.000 1.106 27 R CB 0.756 31.067 30.300 0.018 0.000 1.280 27 R HN 0.194 nan 8.270 nan 0.000 0.549 28 A N 2.347 125.163 122.820 -0.007 0.000 2.847 28 A HA -0.213 4.109 4.320 0.003 0.000 0.263 28 A C 0.569 178.134 177.584 -0.031 0.000 1.391 28 A CA 1.619 53.641 52.037 -0.025 0.000 0.866 28 A CB -1.711 17.276 19.000 -0.023 0.000 1.057 28 A HN 0.603 nan 8.150 nan 0.000 0.673 29 D N -1.414 118.972 120.400 -0.023 0.000 2.440 29 D HA 0.190 4.832 4.640 0.003 0.000 0.216 29 D C 0.459 176.740 176.300 -0.030 0.000 1.150 29 D CA -0.192 53.795 54.000 -0.022 0.000 0.832 29 D CB -0.112 40.684 40.800 -0.006 0.000 0.992 29 D HN 0.601 nan 8.370 nan 0.000 0.502 30 R N 0.694 121.160 120.500 -0.056 0.000 2.438 30 R HA 0.232 4.574 4.340 0.003 0.000 0.287 30 R C 0.344 176.592 176.300 -0.087 0.000 1.077 30 R CA 0.124 56.178 56.100 -0.078 0.000 1.034 30 R CB 0.878 31.094 30.300 -0.140 0.000 0.993 30 R HN 0.165 nan 8.270 nan 0.000 0.459 31 E N 0.991 121.151 120.200 -0.067 0.000 2.501 31 E HA -0.043 4.309 4.350 0.003 0.000 0.201 31 E C -0.127 176.430 176.600 -0.073 0.000 1.016 31 E CA 0.099 56.460 56.400 -0.064 0.000 0.920 31 E CB 0.517 30.194 29.700 -0.039 0.000 1.023 31 E HN 0.572 nan 8.360 nan 0.000 0.474 32 D N 0.427 120.775 120.400 -0.086 0.000 2.479 32 D HA 0.012 4.654 4.640 0.003 0.000 0.218 32 D C 0.342 176.573 176.300 -0.115 0.000 1.177 32 D CA -0.088 53.869 54.000 -0.073 0.000 0.830 32 D CB 0.449 41.229 40.800 -0.033 0.000 1.014 32 D HN 0.020 nan 8.370 nan 0.000 0.503 33 V N -3.329 116.459 119.914 -0.210 0.000 3.012 33 V HA 0.727 4.849 4.120 0.003 0.000 0.307 33 V C -1.437 174.364 176.094 -0.489 0.000 1.166 33 V CA -0.867 61.205 62.300 -0.380 0.000 0.974 33 V CB 2.565 34.059 31.823 -0.549 0.000 1.040 33 V HN 0.041 nan 8.190 nan 0.000 0.428 34 E N 2.197 122.087 120.200 -0.516 0.000 2.308 34 E HA 0.690 5.042 4.350 0.003 0.000 0.275 34 E C -2.085 174.433 176.600 -0.135 0.000 0.890 34 E CA -0.615 55.604 56.400 -0.300 0.000 0.754 34 E CB 2.460 32.157 29.700 -0.005 0.000 1.207 34 E HN 0.729 nan 8.360 nan 0.000 0.426 35 F N 1.842 121.885 119.950 0.156 0.000 2.593 35 F HA 0.630 5.158 4.527 0.003 0.000 0.320 35 F C 0.321 176.081 175.800 -0.067 0.000 1.060 35 F CA -1.295 56.789 58.000 0.140 0.000 0.940 35 F CB 1.805 40.889 39.000 0.140 0.000 1.268 35 F HN 0.120 nan 8.300 nan 0.000 0.475 36 R N 1.263 121.791 120.500 0.047 0.000 2.670 36 R HA 0.711 5.053 4.340 0.003 0.000 0.289 36 R C -1.580 174.719 176.300 -0.001 0.000 0.965 36 R CA -0.985 55.015 56.100 -0.167 0.000 0.899 36 R CB 2.359 32.350 30.300 -0.515 0.000 1.173 36 R HN 0.409 nan 8.270 nan 0.000 0.456 37 V N 2.834 122.729 119.914 -0.030 0.000 2.444 37 V HA 0.500 4.622 4.120 0.003 0.000 0.294 37 V C -0.090 175.985 176.094 -0.032 0.000 1.022 37 V CA -0.849 61.449 62.300 -0.004 0.000 0.850 37 V CB 1.868 33.661 31.823 -0.050 0.000 0.992 37 V HN 0.596 nan 8.190 nan 0.000 0.426 38 V N 1.628 121.534 119.914 -0.013 0.000 2.962 38 V HA 1.154 5.276 4.120 0.003 0.000 0.313 38 V C 0.068 176.162 176.094 -0.000 0.000 1.099 38 V CA -0.098 62.193 62.300 -0.016 0.000 0.971 38 V CB 1.561 33.374 31.823 -0.017 0.000 1.028 38 V HN 1.229 nan 8.190 nan 0.000 0.430 39 G N 1.078 109.878 108.800 0.000 0.000 2.342 39 G HA2 0.550 4.512 3.960 0.003 0.000 0.297 39 G HA3 0.550 4.512 3.960 0.003 0.000 0.297 39 G C -0.275 174.632 174.900 0.012 0.000 1.313 39 G CA 0.160 45.266 45.100 0.011 0.000 0.830 39 G HN 1.653 nan 8.290 nan 0.000 0.506 40 T N -2.225 112.341 114.554 0.020 0.000 3.355 40 T HA 0.571 4.923 4.350 0.003 0.000 0.276 40 T C 0.934 175.643 174.700 0.015 0.000 1.003 40 T CA 1.028 63.140 62.100 0.020 0.000 0.943 40 T CB -0.036 68.853 68.868 0.034 0.000 1.158 40 T HN 2.183 nan 8.240 nan 0.000 0.513 41 S N 1.195 116.897 115.700 0.004 0.000 3.762 41 S HA -0.308 4.164 4.470 0.003 0.000 0.627 41 S C 1.554 176.159 174.600 0.008 0.000 2.389 41 S CA 2.193 60.394 58.200 0.002 0.000 3.978 41 S CB -1.444 61.757 63.200 0.003 0.000 0.234 41 S HN 1.617 nan 8.310 nan 0.000 0.960 42 V N 0.744 120.665 119.914 0.012 0.000 2.970 42 V HA 0.276 4.398 4.120 0.003 0.000 0.260 42 V C 0.891 177.002 176.094 0.028 0.000 1.100 42 V CA 1.792 64.104 62.300 0.019 0.000 1.122 42 V CB -0.762 31.072 31.823 0.017 0.000 0.721 42 V HN 0.504 nan 8.190 nan 0.000 0.483 43 K N 2.129 122.547 120.400 0.029 0.000 2.276 43 K HA 0.518 4.840 4.320 0.003 0.000 0.283 43 K C 0.142 176.774 176.600 0.053 0.000 1.044 43 K CA 0.109 56.418 56.287 0.038 0.000 0.944 43 K CB 1.219 33.738 32.500 0.031 0.000 1.012 43 K HN 0.579 nan 8.250 nan 0.000 0.472 44 M N -0.215 119.422 119.600 0.062 0.000 2.848 44 M HA 0.111 4.593 4.480 0.003 0.000 0.420 44 M C -0.431 175.913 176.300 0.074 0.000 1.304 44 M CA -0.773 54.580 55.300 0.087 0.000 0.844 44 M CB 0.305 32.969 32.600 0.107 0.000 1.451 44 M HN 0.359 nan 8.290 nan 0.000 0.511 45 D N 0.991 121.423 120.400 0.054 0.000 2.363 45 D HA 0.157 4.799 4.640 0.003 0.000 0.240 45 D C -2.028 174.295 176.300 0.037 0.000 1.236 45 D CA -1.002 53.022 54.000 0.040 0.000 0.927 45 D CB 0.464 41.283 40.800 0.031 0.000 1.150 45 D HN -0.039 nan 8.370 nan 0.000 0.458 46 P HA -0.122 nan 4.420 nan 0.000 0.218 46 P C 1.277 178.587 177.300 0.017 0.000 1.148 46 P CA 1.254 64.363 63.100 0.015 0.000 0.822 46 P CB 0.176 31.880 31.700 0.005 0.000 0.784 47 E N -1.082 119.130 120.200 0.018 0.000 2.058 47 E HA -0.195 4.157 4.350 0.003 0.000 0.194 47 E C 1.824 178.439 176.600 0.025 0.000 0.997 47 E CA 1.513 57.925 56.400 0.019 0.000 0.801 47 E CB -0.411 29.299 29.700 0.017 0.000 0.746 47 E HN 0.243 nan 8.360 nan 0.000 0.450 48 C N -0.070 119.250 119.300 0.033 0.000 2.457 48 C HA -0.032 4.430 4.460 0.003 0.000 0.278 48 C C 2.684 177.709 174.990 0.058 0.000 1.309 48 C CA -0.013 59.030 59.018 0.042 0.000 1.735 48 C CB -0.680 27.087 27.740 0.045 0.000 1.992 48 C HN 0.244 nan 8.230 nan 0.000 0.493 49 V N 1.368 121.322 119.914 0.068 0.000 2.307 49 V HA -0.237 3.885 4.120 0.003 0.000 0.245 49 V C 2.520 178.644 176.094 0.051 0.000 1.045 49 V CA 2.358 64.712 62.300 0.090 0.000 1.024 49 V CB -0.890 30.976 31.823 0.071 0.000 0.651 49 V HN 0.640 nan 8.190 nan 0.000 0.449 50 E N 0.871 121.086 120.200 0.024 0.000 2.097 50 E HA -0.269 4.083 4.350 0.003 0.000 0.196 50 E C 2.068 178.683 176.600 0.025 0.000 1.000 50 E CA 1.759 58.168 56.400 0.015 0.000 0.804 50 E CB -0.302 29.403 29.700 0.009 0.000 0.740 50 E HN 0.567 nan 8.360 nan 0.000 0.454 51 A N 0.526 123.364 122.820 0.030 0.000 2.014 51 A HA 0.115 4.437 4.320 0.003 0.000 0.218 51 A C 2.291 179.895 177.584 0.034 0.000 1.163 51 A CA 1.309 53.362 52.037 0.028 0.000 0.652 51 A CB -0.460 18.554 19.000 0.024 0.000 0.808 51 A HN 0.427 nan 8.150 nan 0.000 0.449 52 A N -0.519 122.332 122.820 0.052 0.000 1.930 52 A HA 0.113 4.435 4.320 0.003 0.000 0.215 52 A C 2.121 179.744 177.584 0.064 0.000 1.176 52 A CA 1.495 53.570 52.037 0.064 0.000 0.632 52 A CB -0.654 18.409 19.000 0.103 0.000 0.819 52 A HN 0.334 nan 8.150 nan 0.000 0.445 53 V N 0.322 120.276 119.914 0.066 0.000 2.453 53 V HA -0.227 3.895 4.120 0.003 0.000 0.247 53 V C 2.284 178.398 176.094 0.034 0.000 1.048 53 V CA 2.075 64.406 62.300 0.052 0.000 1.049 53 V CB -0.902 30.938 31.823 0.027 0.000 0.672 53 V HN 0.612 nan 8.190 nan 0.000 0.457 54 E N -0.297 119.921 120.200 0.029 0.000 2.110 54 E HA -0.211 4.141 4.350 0.003 0.000 0.193 54 E C 2.240 178.851 176.600 0.019 0.000 0.988 54 E CA 1.305 57.721 56.400 0.025 0.000 0.804 54 E CB -0.213 29.500 29.700 0.022 0.000 0.745 54 E HN 0.512 nan 8.360 nan 0.000 0.458 55 M N 0.420 120.029 119.600 0.016 0.000 2.080 55 M HA -0.203 4.279 4.480 0.003 0.000 0.260 55 M C 2.516 178.811 176.300 -0.007 0.000 1.068 55 M CA 1.596 56.898 55.300 0.004 0.000 1.109 55 M CB -0.268 32.334 32.600 0.002 0.000 1.342 55 M HN 0.167 nan 8.290 nan 0.000 0.405 56 A N 0.216 123.033 122.820 -0.004 0.000 1.902 56 A HA -0.152 4.170 4.320 0.003 0.000 0.217 56 A C 2.028 179.589 177.584 -0.039 0.000 1.181 56 A CA 1.414 53.435 52.037 -0.028 0.000 0.623 56 A CB -0.903 18.089 19.000 -0.013 0.000 0.818 56 A HN 0.485 nan 8.150 nan 0.000 0.443 57 L N -0.787 120.433 121.223 -0.004 0.000 2.072 57 L HA -0.157 4.185 4.340 0.003 0.000 0.205 57 L C 2.462 179.353 176.870 0.034 0.000 1.079 57 L CA 1.499 56.352 54.840 0.021 0.000 0.752 57 L CB -0.651 41.449 42.059 0.068 0.000 0.906 57 L HN 0.410 nan 8.230 nan 0.000 0.436 58 D N 0.993 121.409 120.400 0.026 0.000 2.126 58 D HA -0.243 4.399 4.640 0.003 0.000 0.190 58 D C 2.071 178.384 176.300 0.022 0.000 1.001 58 D CA 1.769 55.785 54.000 0.026 0.000 0.841 58 D CB -0.104 40.705 40.800 0.015 0.000 0.949 58 D HN 0.244 nan 8.370 nan 0.000 0.446 59 I N 0.501 121.070 120.570 -0.002 0.000 2.264 59 I HA -0.249 3.923 4.170 0.003 0.000 0.248 59 I C 2.504 178.648 176.117 0.044 0.000 1.111 59 I CA 1.175 62.471 61.300 -0.008 0.000 1.382 59 I CB -0.279 37.676 38.000 -0.074 0.000 1.060 59 I HN 0.054 nan 8.210 nan 0.000 0.418 60 A N 0.314 123.138 122.820 0.008 0.000 1.972 60 A HA -0.210 4.112 4.320 0.003 0.000 0.219 60 A C 2.181 179.825 177.584 0.100 0.000 1.169 60 A CA 1.453 53.479 52.037 -0.017 0.000 0.635 60 A CB -0.487 18.319 19.000 -0.323 0.000 0.810 60 A HN 0.435 nan 8.150 nan 0.000 0.446 61 E N 0.276 120.543 120.200 0.112 0.000 2.108 61 E HA -0.249 4.103 4.350 0.003 0.000 0.203 61 E C 1.084 177.747 176.600 0.105 0.000 1.022 61 E CA 1.728 58.200 56.400 0.119 0.000 0.823 61 E CB -0.336 29.414 29.700 0.083 0.000 0.744 61 E HN 0.639 nan 8.360 nan 0.000 0.456 62 D N -0.802 119.660 120.400 0.104 0.000 2.323 62 D HA -0.009 4.633 4.640 0.003 0.000 0.218 62 D C 1.627 178.011 176.300 0.139 0.000 0.973 62 D CA 0.144 54.203 54.000 0.100 0.000 0.890 62 D CB -0.271 40.581 40.800 0.086 0.000 1.011 62 D HN 0.051 nan 8.370 nan 0.000 0.499 63 F N 1.810 121.751 119.950 -0.015 0.000 2.293 63 F HA 0.025 4.554 4.527 0.004 0.000 0.297 63 F C 0.189 175.975 175.800 -0.024 0.000 1.089 63 F CA 0.803 58.784 58.000 -0.031 0.000 1.377 63 F CB 0.084 39.050 39.000 -0.057 0.000 1.051 63 F HN -0.175 nan 8.300 nan 0.000 0.511 64 E N 1.002 121.190 120.200 -0.020 0.000 2.240 64 E HA -0.194 4.159 4.350 0.003 0.000 0.194 64 E C -2.323 174.161 176.600 -0.193 0.000 1.385 64 E CA 0.049 56.424 56.400 -0.042 0.000 0.686 64 E CB -1.623 28.055 29.700 -0.037 0.000 1.125 64 E HN 0.283 nan 8.360 nan 0.000 0.359 65 P HA 0.025 nan 4.420 nan 0.000 0.274 65 P C 0.164 177.429 177.300 -0.058 0.000 1.237 65 P CA -0.127 62.821 63.100 -0.254 0.000 0.793 65 P CB 0.768 32.342 31.700 -0.211 0.000 0.977 66 D N 0.239 120.600 120.400 -0.065 0.000 2.234 66 D HA 0.049 4.691 4.640 0.003 0.000 0.205 66 D C 0.635 177.115 176.300 0.300 0.000 0.962 66 D CA 1.439 55.517 54.000 0.129 0.000 0.855 66 D CB 0.070 40.977 40.800 0.179 0.000 0.951 66 D HN 0.477 nan 8.370 nan 0.000 0.500 67 F N -1.156 118.815 119.950 0.034 0.000 2.713 67 F HA 0.537 5.066 4.527 0.003 0.000 0.311 67 F C -1.615 174.133 175.800 -0.087 0.000 1.141 67 F CA -1.361 56.652 58.000 0.020 0.000 0.939 67 F CB 1.034 40.052 39.000 0.030 0.000 1.325 67 F HN -0.399 nan 8.300 nan 0.000 0.453 68 I N 2.265 122.904 120.570 0.116 0.000 2.569 68 I HA 0.650 4.822 4.170 0.003 0.000 0.296 68 I C -1.147 175.002 176.117 0.053 0.000 1.028 68 I CA -1.389 59.871 61.300 -0.067 0.000 1.082 68 I CB 2.227 40.203 38.000 -0.041 0.000 1.264 68 I HN 0.501 nan 8.210 nan 0.000 0.429 69 V N 5.310 125.148 119.914 -0.125 0.000 2.540 69 V HA 0.315 4.437 4.120 0.003 0.000 0.302 69 V C -1.185 174.988 176.094 0.131 0.000 1.035 69 V CA -0.789 61.528 62.300 0.028 0.000 0.873 69 V CB 1.799 33.536 31.823 -0.142 0.000 0.992 69 V HN 0.543 nan 8.190 nan 0.000 0.428 70 Y N 3.024 123.384 120.300 0.100 0.000 2.328 70 Y HA 0.765 5.318 4.550 0.005 0.000 0.337 70 Y C 0.315 176.294 175.900 0.133 0.000 0.966 70 Y CA -0.403 57.756 58.100 0.097 0.000 1.136 70 Y CB 1.687 40.193 38.460 0.078 0.000 1.170 70 Y HN 0.724 nan 8.280 nan 0.000 0.470 71 G N 2.931 111.479 108.800 -0.420 0.000 2.530 71 G HA2 0.650 4.612 3.960 0.003 0.000 0.316 71 G HA3 0.650 4.612 3.960 0.003 0.000 0.316 71 G C -0.767 173.877 174.900 -0.426 0.000 1.298 71 G CA -0.372 44.569 45.100 -0.265 0.000 0.948 71 G HN 1.172 nan 8.290 nan 0.000 0.486 72 G N 1.619 110.295 108.800 -0.208 0.000 2.313 72 G HA2 0.551 4.513 3.960 0.003 0.000 0.296 72 G HA3 0.551 4.513 3.960 0.003 0.000 0.296 72 G C -3.477 171.446 174.900 0.038 0.000 1.356 72 G CA -0.743 44.297 45.100 -0.100 0.000 0.833 72 G HN 0.577 nan 8.290 nan 0.000 0.552 73 P HA 0.233 nan 4.420 nan 0.000 0.272 73 P C 0.101 177.464 177.300 0.106 0.000 1.230 73 P CA -0.056 63.095 63.100 0.086 0.000 0.788 73 P CB 0.437 32.186 31.700 0.082 0.000 0.949 74 N N 1.972 120.724 118.700 0.087 0.000 2.620 74 N HA -0.163 4.579 4.740 0.003 0.000 0.293 74 N C -1.651 173.906 175.510 0.079 0.000 1.178 74 N CA 0.073 53.163 53.050 0.066 0.000 0.750 74 N CB -0.776 37.736 38.487 0.042 0.000 0.949 74 N HN 0.250 nan 8.380 nan 0.000 0.555 75 P HA -0.112 nan 4.420 nan 0.000 0.220 75 P C 0.760 178.076 177.300 0.028 0.000 1.144 75 P CA 1.918 65.067 63.100 0.081 0.000 0.800 75 P CB 0.087 31.823 31.700 0.061 0.000 0.772 76 A N -1.621 121.205 122.820 0.009 0.000 2.251 76 A HA 0.447 4.769 4.320 0.003 0.000 0.209 76 A C 1.194 178.769 177.584 -0.015 0.000 1.187 76 A CA 0.238 52.267 52.037 -0.013 0.000 0.823 76 A CB -0.689 18.295 19.000 -0.026 0.000 0.846 76 A HN 0.216 nan 8.150 nan 0.000 0.486 77 A N 0.294 123.114 122.820 -0.001 0.000 2.296 77 A HA 0.559 4.881 4.320 0.003 0.000 0.264 77 A C -1.215 176.366 177.584 -0.005 0.000 1.097 77 A CA -1.153 50.880 52.037 -0.006 0.000 0.811 77 A CB 0.090 19.099 19.000 0.013 0.000 1.072 77 A HN 0.127 nan 8.150 nan 0.000 0.495 78 P HA -0.094 nan 4.420 nan 0.000 0.215 78 P C 1.670 178.967 177.300 -0.006 0.000 1.157 78 P CA 1.973 65.067 63.100 -0.009 0.000 0.863 78 P CB 0.037 31.733 31.700 -0.008 0.000 0.787 79 G N 0.505 109.312 108.800 0.012 0.000 2.484 79 G HA2 -0.183 3.780 3.960 0.003 0.000 0.215 79 G HA3 -0.183 3.780 3.960 0.003 0.000 0.215 79 G C -0.768 174.123 174.900 -0.015 0.000 1.219 79 G CA 1.128 46.239 45.100 0.019 0.000 0.791 79 G HN 0.249 nan 8.290 nan 0.000 0.550 80 P HA -0.028 nan 4.420 nan 0.000 0.216 80 P C 2.203 179.423 177.300 -0.135 0.000 1.150 80 P CA 1.556 64.617 63.100 -0.065 0.000 0.837 80 P CB -0.088 31.680 31.700 0.114 0.000 0.786 81 S N -0.341 115.321 115.700 -0.063 0.000 2.383 81 S HA -0.199 4.274 4.470 0.003 0.000 0.229 81 S C 1.890 176.443 174.600 -0.078 0.000 1.030 81 S CA 1.541 59.705 58.200 -0.061 0.000 1.002 81 S CB -0.604 62.575 63.200 -0.035 0.000 0.829 81 S HN 0.196 nan 8.310 nan 0.000 0.467 82 K N 1.766 122.118 120.400 -0.080 0.000 2.057 82 K HA 0.041 4.363 4.320 0.003 0.000 0.206 82 K C 2.096 178.626 176.600 -0.118 0.000 1.050 82 K CA 1.187 57.429 56.287 -0.075 0.000 0.935 82 K CB -0.462 32.007 32.500 -0.052 0.000 0.715 82 K HN 0.258 nan 8.250 nan 0.000 0.439 83 A N 1.027 123.715 122.820 -0.221 0.000 1.933 83 A HA -0.155 4.167 4.320 0.003 0.000 0.218 83 A C 2.056 179.486 177.584 -0.256 0.000 1.175 83 A CA 1.528 53.356 52.037 -0.348 0.000 0.628 83 A CB -0.456 17.999 19.000 -0.909 0.000 0.814 83 A HN 0.319 nan 8.150 nan 0.000 0.444 84 R N -0.386 119.987 120.500 -0.211 0.000 2.081 84 R HA -0.133 4.209 4.340 0.003 0.000 0.235 84 R C 2.110 178.379 176.300 -0.051 0.000 1.131 84 R CA 1.623 57.663 56.100 -0.099 0.000 0.960 84 R CB -0.346 29.918 30.300 -0.060 0.000 0.856 84 R HN 0.676 nan 8.270 nan 0.000 0.436 85 E N 0.436 120.605 120.200 -0.052 0.000 2.077 85 E HA -0.168 4.184 4.350 0.003 0.000 0.193 85 E C 2.057 178.646 176.600 -0.017 0.000 0.989 85 E CA 1.371 57.755 56.400 -0.027 0.000 0.800 85 E CB -0.032 29.652 29.700 -0.026 0.000 0.746 85 E HN 0.284 nan 8.360 nan 0.000 0.452 86 M N 0.209 119.793 119.600 -0.027 0.000 2.099 86 M HA -0.143 4.339 4.480 0.003 0.000 0.262 86 M C 2.240 178.550 176.300 0.017 0.000 1.067 86 M CA 1.340 56.636 55.300 -0.006 0.000 1.124 86 M CB -0.168 32.424 32.600 -0.014 0.000 1.353 86 M HN 0.102 nan 8.290 nan 0.000 0.410 87 L N -0.382 120.847 121.223 0.010 0.000 2.093 87 L HA -0.109 4.233 4.340 0.003 0.000 0.208 87 L C 2.821 179.726 176.870 0.059 0.000 1.085 87 L CA 0.952 55.824 54.840 0.052 0.000 0.755 87 L CB -0.856 41.233 42.059 0.050 0.000 0.904 87 L HN 0.287 nan 8.230 nan 0.000 0.435 88 A N -0.068 122.773 122.820 0.034 0.000 1.902 88 A HA -0.279 4.043 4.320 0.003 0.000 0.217 88 A C 1.951 179.550 177.584 0.025 0.000 1.181 88 A CA 2.083 54.139 52.037 0.032 0.000 0.623 88 A CB -0.598 18.415 19.000 0.021 0.000 0.818 88 A HN 0.423 nan 8.150 nan 0.000 0.443 89 D N -0.235 120.176 120.400 0.020 0.000 2.348 89 D HA -0.018 4.624 4.640 0.003 0.000 0.216 89 D C 1.181 177.490 176.300 0.014 0.000 0.970 89 D CA 0.839 54.846 54.000 0.013 0.000 0.889 89 D CB -0.089 40.717 40.800 0.009 0.000 0.912 89 D HN 0.465 nan 8.370 nan 0.000 0.524 90 S N -0.582 115.139 115.700 0.036 0.000 2.645 90 S HA 0.074 4.546 4.470 0.003 0.000 0.266 90 S C 1.207 175.790 174.600 -0.028 0.000 1.258 90 S CA -0.354 57.870 58.200 0.041 0.000 0.990 90 S CB 1.255 64.547 63.200 0.152 0.000 0.967 90 S HN 0.305 nan 8.310 nan 0.000 0.556 91 E N -0.190 119.910 120.200 -0.168 0.000 2.478 91 E HA -0.031 4.322 4.350 0.003 0.000 0.198 91 E C -0.759 175.629 176.600 -0.354 0.000 1.046 91 E CA 0.340 56.557 56.400 -0.305 0.000 0.870 91 E CB -0.366 29.067 29.700 -0.446 0.000 0.818 91 E HN 0.708 nan 8.360 nan 0.000 0.527 92 Y N 1.772 122.092 120.300 0.034 0.000 2.320 92 Y HA 0.336 4.889 4.550 0.004 0.000 0.334 92 Y C -2.068 173.871 175.900 0.064 0.000 1.055 92 Y CA -3.322 54.808 58.100 0.050 0.000 1.143 92 Y CB 0.674 39.165 38.460 0.052 0.000 1.193 92 Y HN -0.061 nan 8.280 nan 0.000 0.477 93 P HA 0.204 nan 4.420 nan 0.000 0.266 93 P C -0.987 176.436 177.300 0.205 0.000 1.195 93 P CA 0.114 63.312 63.100 0.163 0.000 0.768 93 P CB 0.677 32.460 31.700 0.138 0.000 0.838 94 A N 2.449 125.357 122.820 0.148 0.000 2.449 94 A HA 0.661 4.983 4.320 0.003 0.000 0.302 94 A C -1.194 176.469 177.584 0.133 0.000 1.048 94 A CA -0.571 51.563 52.037 0.161 0.000 0.708 94 A CB 1.397 20.481 19.000 0.140 0.000 1.274 94 A HN 0.299 nan 8.150 nan 0.000 0.410 95 V N 3.080 123.099 119.914 0.175 0.000 2.604 95 V HA 0.457 4.579 4.120 0.003 0.000 0.305 95 V C -0.771 175.460 176.094 0.228 0.000 1.043 95 V CA -0.597 61.800 62.300 0.162 0.000 0.888 95 V CB 1.681 33.598 31.823 0.157 0.000 0.995 95 V HN 0.708 nan 8.190 nan 0.000 0.429 96 I N 5.596 126.301 120.570 0.225 0.000 2.339 96 I HA 0.440 4.612 4.170 0.003 0.000 0.290 96 I C -0.369 175.900 176.117 0.254 0.000 0.994 96 I CA -0.662 60.803 61.300 0.275 0.000 1.191 96 I CB 1.393 39.544 38.000 0.250 0.000 1.343 96 I HN 0.313 nan 8.210 nan 0.000 0.458 97 I N 5.434 126.153 120.570 0.248 0.000 2.354 97 I HA 0.741 4.913 4.170 0.003 0.000 0.292 97 I C 0.671 176.887 176.117 0.165 0.000 0.989 97 I CA -0.154 61.268 61.300 0.204 0.000 1.188 97 I CB 0.975 39.107 38.000 0.221 0.000 1.342 97 I HN 0.701 nan 8.210 nan 0.000 0.457 98 G N 5.501 114.388 108.800 0.145 0.000 2.706 98 G HA2 0.615 4.577 3.960 0.003 0.000 0.307 98 G HA3 0.615 4.577 3.960 0.003 0.000 0.307 98 G C -1.518 173.441 174.900 0.097 0.000 1.307 98 G CA -0.402 44.769 45.100 0.118 0.000 0.790 98 G HN 0.511 nan 8.290 nan 0.000 0.503 99 D N -1.429 119.019 120.400 0.080 0.000 2.666 99 D HA 0.602 5.245 4.640 0.003 0.000 0.252 99 D C 1.612 177.940 176.300 0.047 0.000 1.143 99 D CA 0.180 54.222 54.000 0.069 0.000 1.096 99 D CB 0.867 41.714 40.800 0.078 0.000 1.260 99 D HN 0.664 nan 8.370 nan 0.000 0.633 100 A N -0.392 122.454 122.820 0.043 0.000 1.908 100 A HA -0.041 4.281 4.320 0.003 0.000 0.218 100 A C -0.503 177.086 177.584 0.010 0.000 1.181 100 A CA 1.831 53.883 52.037 0.025 0.000 0.627 100 A CB -1.909 17.108 19.000 0.029 0.000 0.818 100 A HN 0.530 nan 8.150 nan 0.000 0.445 101 P HA -0.124 nan 4.420 nan 0.000 0.218 101 P C 1.580 178.872 177.300 -0.014 0.000 1.146 101 P CA 1.614 64.714 63.100 0.001 0.000 0.813 101 P CB -0.466 31.240 31.700 0.009 0.000 0.778 102 G N -0.248 108.546 108.800 -0.010 0.000 2.479 102 G HA2 -0.240 3.722 3.960 0.003 0.000 0.220 102 G HA3 -0.240 3.722 3.960 0.003 0.000 0.220 102 G C 1.419 176.263 174.900 -0.092 0.000 1.115 102 G CA 0.358 45.436 45.100 -0.038 0.000 0.757 102 G HN 0.267 nan 8.290 nan 0.000 0.560 103 L N -0.206 120.970 121.223 -0.078 0.000 2.127 103 L HA -0.088 4.254 4.340 0.003 0.000 0.211 103 L C 2.829 179.646 176.870 -0.088 0.000 1.089 103 L CA 1.155 55.936 54.840 -0.098 0.000 0.757 103 L CB -0.207 41.818 42.059 -0.056 0.000 0.899 103 L HN 0.212 nan 8.230 nan 0.000 0.434 104 K N -0.281 120.082 120.400 -0.063 0.000 2.280 104 K HA -0.109 4.213 4.320 0.003 0.000 0.202 104 K C 1.435 178.000 176.600 -0.059 0.000 1.047 104 K CA 1.422 57.678 56.287 -0.052 0.000 0.942 104 K CB 0.001 32.476 32.500 -0.041 0.000 0.739 104 K HN 0.395 nan 8.250 nan 0.000 0.457 105 V N -2.711 117.156 119.914 -0.079 0.000 3.276 105 V HA 0.176 4.298 4.120 0.003 0.000 0.319 105 V C 1.610 177.630 176.094 -0.122 0.000 1.427 105 V CA -0.310 61.944 62.300 -0.076 0.000 1.102 105 V CB 0.272 32.062 31.823 -0.055 0.000 1.020 105 V HN 0.021 nan 8.190 nan 0.000 0.456 106 K N 1.327 121.612 120.400 -0.191 0.000 2.059 106 K HA -0.266 4.056 4.320 0.003 0.000 0.212 106 K C 1.635 178.146 176.600 -0.150 0.000 1.050 106 K CA 2.668 58.756 56.287 -0.331 0.000 0.927 106 K CB -0.131 32.173 32.500 -0.326 0.000 0.714 106 K HN 0.507 nan 8.250 nan 0.000 0.447 107 D N -0.011 120.348 120.400 -0.068 0.000 2.144 107 D HA -0.149 4.493 4.640 0.003 0.000 0.200 107 D C 1.750 178.054 176.300 0.006 0.000 0.978 107 D CA 1.065 55.060 54.000 -0.008 0.000 0.833 107 D CB -0.045 40.750 40.800 -0.009 0.000 0.961 107 D HN 0.445 nan 8.370 nan 0.000 0.470 108 E N -0.082 120.110 120.200 -0.012 0.000 2.110 108 E HA -0.149 4.203 4.350 0.003 0.000 0.193 108 E C 1.996 178.608 176.600 0.020 0.000 0.988 108 E CA 0.731 57.130 56.400 -0.001 0.000 0.804 108 E CB -0.013 29.679 29.700 -0.013 0.000 0.745 108 E HN 0.195 nan 8.360 nan 0.000 0.458 109 M N 0.357 119.972 119.600 0.025 0.000 2.159 109 M HA -0.149 4.333 4.480 0.003 0.000 0.263 109 M C 2.004 178.386 176.300 0.137 0.000 1.063 109 M CA 1.487 56.839 55.300 0.086 0.000 1.110 109 M CB -0.101 32.569 32.600 0.116 0.000 1.374 109 M HN 0.140 nan 8.290 nan 0.000 0.411 110 E N -0.009 120.285 120.200 0.156 0.000 2.072 110 E HA -0.239 4.113 4.350 0.003 0.000 0.191 110 E C 1.796 178.438 176.600 0.069 0.000 0.985 110 E CA 1.133 57.614 56.400 0.135 0.000 0.801 110 E CB -0.171 29.615 29.700 0.144 0.000 0.750 110 E HN 0.536 nan 8.360 nan 0.000 0.452 111 E N 0.895 121.125 120.200 0.050 0.000 2.268 111 E HA -0.177 4.175 4.350 0.003 0.000 0.195 111 E C 1.836 178.452 176.600 0.028 0.000 0.995 111 E CA 0.607 57.026 56.400 0.030 0.000 0.836 111 E CB 0.175 29.887 29.700 0.020 0.000 0.763 111 E HN 0.234 nan 8.360 nan 0.000 0.491 112 Q N -0.980 118.841 119.800 0.036 0.000 2.435 112 Q HA 0.040 4.382 4.340 0.003 0.000 0.207 112 Q C 0.919 176.940 176.000 0.034 0.000 0.956 112 Q CA 0.519 56.340 55.803 0.031 0.000 0.917 112 Q CB 0.558 29.316 28.738 0.033 0.000 0.997 112 Q HN 0.447 nan 8.270 nan 0.000 0.497 113 G N 0.892 109.716 108.800 0.040 0.000 2.147 113 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 113 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 113 G C -0.171 174.752 174.900 0.037 0.000 1.005 113 G CA -0.055 45.063 45.100 0.031 0.000 0.713 113 G HN 0.203 nan 8.290 nan 0.000 0.515 114 L N 0.224 121.485 121.223 0.062 0.000 2.360 114 L HA 0.716 5.058 4.340 0.003 0.000 0.271 114 L C 1.327 178.229 176.870 0.054 0.000 1.057 114 L CA -0.506 54.379 54.840 0.075 0.000 0.803 114 L CB 1.355 43.477 42.059 0.106 0.000 1.207 114 L HN 0.188 nan 8.230 nan 0.000 0.445 115 G N 0.559 109.362 108.800 0.004 0.000 2.507 115 G HA2 0.470 4.432 3.960 0.003 0.000 0.271 115 G HA3 0.470 4.432 3.960 0.003 0.000 0.271 115 G C -1.321 173.578 174.900 -0.002 0.000 1.189 115 G CA -0.141 44.887 45.100 -0.121 0.000 0.859 115 G HN 0.622 nan 8.290 nan 0.000 0.542 116 Y N -1.814 118.476 120.300 -0.016 0.000 2.588 116 Y HA 0.753 5.305 4.550 0.003 0.000 0.343 116 Y C -0.873 175.009 175.900 -0.031 0.000 1.065 116 Y CA -1.734 56.367 58.100 0.002 0.000 1.038 116 Y CB 1.728 40.201 38.460 0.021 0.000 1.297 116 Y HN 0.370 nan 8.280 nan 0.000 0.467 117 I N 3.698 124.396 120.570 0.213 0.000 2.503 117 I HA 0.306 4.478 4.170 0.003 0.000 0.282 117 I C -1.363 174.856 176.117 0.171 0.000 1.059 117 I CA -0.534 60.846 61.300 0.134 0.000 1.081 117 I CB 1.692 39.699 38.000 0.011 0.000 1.210 117 I HN 0.511 nan 8.210 nan 0.000 0.450 118 L N 6.778 128.106 121.223 0.176 0.000 2.272 118 L HA 0.507 4.849 4.340 0.003 0.000 0.289 118 L C -0.377 176.547 176.870 0.089 0.000 1.032 118 L CA -0.916 53.989 54.840 0.109 0.000 0.810 118 L CB 1.737 43.828 42.059 0.053 0.000 1.205 118 L HN 0.268 nan 8.230 nan 0.000 0.422 119 V N 4.079 124.045 119.914 0.087 0.000 2.277 119 V HA 0.163 4.285 4.120 0.003 0.000 0.269 119 V C 0.997 177.127 176.094 0.060 0.000 1.036 119 V CA -0.558 61.788 62.300 0.077 0.000 0.821 119 V CB 0.747 32.628 31.823 0.097 0.000 1.052 119 V HN 0.734 nan 8.190 nan 0.000 0.462 120 K N 4.093 124.520 120.400 0.046 0.000 2.097 120 K HA -0.081 4.241 4.320 0.003 0.000 0.206 120 K C -0.755 175.866 176.600 0.036 0.000 1.049 120 K CA 1.386 57.696 56.287 0.038 0.000 0.933 120 K CB -0.566 31.951 32.500 0.029 0.000 0.717 120 K HN 0.522 nan 8.250 nan 0.000 0.442 121 P HA -0.069 nan 4.420 nan 0.000 0.242 121 P C -0.378 176.937 177.300 0.025 0.000 1.197 121 P CA 0.706 63.815 63.100 0.014 0.000 0.765 121 P CB 0.045 31.736 31.700 -0.016 0.000 0.936 122 D N 0.842 121.271 120.400 0.049 0.000 2.551 122 D HA 0.222 4.864 4.640 0.003 0.000 0.223 122 D C -0.053 176.311 176.300 0.107 0.000 1.144 122 D CA -0.065 53.981 54.000 0.076 0.000 1.025 122 D CB -0.325 40.533 40.800 0.098 0.000 1.085 122 D HN 0.007 nan 8.370 nan 0.000 0.506 123 A N 3.275 126.172 122.820 0.128 0.000 2.340 123 A HA 0.346 4.668 4.320 0.003 0.000 0.268 123 A C 0.564 178.261 177.584 0.189 0.000 1.100 123 A CA -0.590 51.539 52.037 0.153 0.000 0.803 123 A CB 0.601 19.696 19.000 0.157 0.000 1.043 123 A HN 0.621 nan 8.150 nan 0.000 0.488 124 M N 2.460 122.131 119.600 0.118 0.000 2.239 124 M HA 0.299 4.781 4.480 0.003 0.000 0.348 124 M C -0.303 175.959 176.300 -0.063 0.000 1.239 124 M CA -0.509 54.823 55.300 0.054 0.000 1.114 124 M CB 0.078 32.725 32.600 0.079 0.000 1.641 124 M HN 0.666 nan 8.290 nan 0.000 0.453 125 L N 4.052 125.101 121.223 -0.290 0.000 2.490 125 L HA 0.713 5.056 4.340 0.003 0.000 0.245 125 L C 0.474 177.274 176.870 -0.116 0.000 1.185 125 L CA -0.458 54.012 54.840 -0.618 0.000 0.813 125 L CB -0.497 40.859 42.059 -1.172 0.000 1.233 125 L HN 0.686 nan 8.230 nan 0.000 0.489 126 G N -0.222 108.708 108.800 0.216 0.000 3.064 126 G HA2 0.505 4.467 3.960 0.003 0.000 0.286 126 G HA3 0.505 4.467 3.960 0.003 0.000 0.286 126 G C 0.085 175.010 174.900 0.043 0.000 0.834 126 G CA -0.001 45.160 45.100 0.101 0.000 1.856 126 G HN 1.007 nan 8.290 nan 0.000 0.559 127 A N 3.801 126.582 122.820 -0.064 0.000 3.037 127 A HA 0.524 4.846 4.320 0.003 0.000 0.272 127 A C 0.591 178.105 177.584 -0.116 0.000 1.723 127 A CA -0.388 51.603 52.037 -0.077 0.000 1.413 127 A CB -0.017 18.925 19.000 -0.097 0.000 1.112 127 A HN 0.439 nan 8.150 nan 0.000 0.606 128 R N 0.508 120.981 120.500 -0.046 0.000 2.621 128 R HA 0.328 4.670 4.340 0.003 0.000 0.292 128 R C 0.834 177.155 176.300 0.036 0.000 0.969 128 R CA -0.738 55.331 56.100 -0.052 0.000 0.887 128 R CB 1.354 31.628 30.300 -0.044 0.000 1.180 128 R HN 0.760 nan 8.270 nan 0.000 0.450 129 R N 1.359 121.872 120.500 0.021 0.000 2.127 129 R HA -0.159 4.183 4.340 0.003 0.000 0.238 129 R C 0.466 176.796 176.300 0.051 0.000 1.134 129 R CA 1.855 57.969 56.100 0.023 0.000 0.975 129 R CB 0.302 30.612 30.300 0.017 0.000 0.865 129 R HN 0.524 nan 8.270 nan 0.000 0.447 130 E N -1.121 119.144 120.200 0.108 0.000 2.409 130 E HA -0.144 4.208 4.350 0.003 0.000 0.198 130 E C 0.869 177.559 176.600 0.150 0.000 1.024 130 E CA 1.060 57.530 56.400 0.117 0.000 0.861 130 E CB 0.010 29.794 29.700 0.141 0.000 0.788 130 E HN 0.390 nan 8.360 nan 0.000 0.521 131 F N -0.924 119.009 119.950 -0.028 0.000 2.421 131 F HA 0.283 4.819 4.527 0.016 0.000 0.270 131 F C -0.008 175.734 175.800 -0.096 0.000 0.894 131 F CA -0.474 57.483 58.000 -0.071 0.000 1.128 131 F CB 0.412 39.349 39.000 -0.105 0.000 1.011 131 F HN -0.114 nan 8.300 nan 0.000 0.788 132 L N 3.497 124.601 121.223 -0.200 0.000 2.312 132 L HA 0.281 4.623 4.340 0.003 0.000 0.287 132 L C -0.347 176.410 176.870 -0.188 0.000 1.091 132 L CA -0.301 54.352 54.840 -0.312 0.000 0.846 132 L CB -0.546 41.446 42.059 -0.112 0.000 1.219 132 L HN 0.328 nan 8.230 nan 0.000 0.439 133 D N 4.081 124.350 120.400 -0.218 0.000 2.549 133 D HA 0.406 5.049 4.640 0.003 0.000 0.270 133 D C -2.263 173.980 176.300 -0.094 0.000 1.181 133 D CA -2.016 51.911 54.000 -0.122 0.000 1.070 133 D CB 0.354 41.091 40.800 -0.105 0.000 1.154 133 D HN 0.134 nan 8.370 nan 0.000 0.602 134 P HA -0.048 nan 4.420 nan 0.000 0.217 134 P C 1.698 178.984 177.300 -0.024 0.000 1.151 134 P CA 0.668 63.750 63.100 -0.031 0.000 0.828 134 P CB 0.240 31.927 31.700 -0.022 0.000 0.788 135 V N 0.032 119.923 119.914 -0.038 0.000 2.358 135 V HA -0.223 3.899 4.120 0.003 0.000 0.246 135 V C 2.555 178.635 176.094 -0.025 0.000 1.047 135 V CA 1.995 64.279 62.300 -0.026 0.000 1.035 135 V CB -0.998 30.806 31.823 -0.033 0.000 0.658 135 V HN 0.105 nan 8.190 nan 0.000 0.452 136 E N -0.089 120.061 120.200 -0.083 0.000 2.051 136 E HA -0.244 4.108 4.350 0.003 0.000 0.192 136 E C 2.166 178.798 176.600 0.052 0.000 0.991 136 E CA 1.612 57.954 56.400 -0.097 0.000 0.799 136 E CB -0.432 29.031 29.700 -0.396 0.000 0.748 136 E HN 0.374 nan 8.360 nan 0.000 0.449 137 M N 0.085 119.698 119.600 0.023 0.000 2.106 137 M HA -0.211 4.271 4.480 0.003 0.000 0.259 137 M C 2.032 178.410 176.300 0.131 0.000 1.068 137 M CA 2.216 57.569 55.300 0.088 0.000 1.100 137 M CB -0.642 31.976 32.600 0.029 0.000 1.351 137 M HN 0.234 nan 8.290 nan 0.000 0.404 138 A N 0.148 123.017 122.820 0.081 0.000 1.929 138 A HA -0.081 4.241 4.320 0.003 0.000 0.216 138 A C 2.066 179.703 177.584 0.088 0.000 1.176 138 A CA 1.187 53.269 52.037 0.076 0.000 0.628 138 A CB -0.766 18.259 19.000 0.042 0.000 0.816 138 A HN 0.583 nan 8.150 nan 0.000 0.444 139 I N -1.778 118.848 120.570 0.092 0.000 2.208 139 I HA -0.304 3.868 4.170 0.003 0.000 0.245 139 I C 2.457 178.642 176.117 0.113 0.000 1.097 139 I CA 1.906 63.262 61.300 0.093 0.000 1.363 139 I CB -0.428 37.630 38.000 0.098 0.000 1.051 139 I HN 0.549 nan 8.210 nan 0.000 0.413 140 Y N 1.930 122.255 120.300 0.042 0.000 2.165 140 Y HA -0.290 4.258 4.550 -0.003 0.000 0.286 140 Y C 2.454 178.334 175.900 -0.032 0.000 1.155 140 Y CA 1.808 59.882 58.100 -0.043 0.000 1.164 140 Y CB -0.313 38.065 38.460 -0.136 0.000 0.978 140 Y HN 0.176 nan 8.280 nan 0.000 0.513 141 N N 0.156 118.940 118.700 0.141 0.000 2.244 141 N HA -0.158 4.584 4.740 0.003 0.000 0.183 141 N C 1.934 177.440 175.510 -0.008 0.000 1.016 141 N CA 1.069 54.163 53.050 0.073 0.000 0.866 141 N CB -0.319 38.242 38.487 0.124 0.000 0.980 141 N HN 0.511 nan 8.380 nan 0.000 0.430 142 A N 1.597 124.418 122.820 0.001 0.000 1.883 142 A HA -0.171 4.151 4.320 0.003 0.000 0.217 142 A C 1.863 179.417 177.584 -0.051 0.000 1.186 142 A CA 1.579 53.613 52.037 -0.005 0.000 0.624 142 A CB -0.388 18.617 19.000 0.009 0.000 0.822 142 A HN 0.144 nan 8.150 nan 0.000 0.444 143 D N -0.518 119.816 120.400 -0.110 0.000 2.097 143 D HA -0.115 4.527 4.640 0.003 0.000 0.197 143 D C 1.890 178.060 176.300 -0.217 0.000 0.984 143 D CA 1.365 55.269 54.000 -0.160 0.000 0.826 143 D CB -0.499 40.185 40.800 -0.192 0.000 0.973 143 D HN 0.327 nan 8.370 nan 0.000 0.460 144 L N 0.578 121.599 121.223 -0.337 0.000 2.083 144 L HA -0.092 4.250 4.340 0.003 0.000 0.209 144 L C 2.244 179.020 176.870 -0.156 0.000 1.083 144 L CA 1.446 56.112 54.840 -0.290 0.000 0.752 144 L CB -0.490 41.362 42.059 -0.344 0.000 0.899 144 L HN 0.001 nan 8.230 nan 0.000 0.433 145 M N -0.891 118.669 119.600 -0.067 0.000 2.117 145 M HA -0.247 4.235 4.480 0.003 0.000 0.262 145 M C 2.259 178.536 176.300 -0.037 0.000 1.065 145 M CA 2.042 57.363 55.300 0.035 0.000 1.114 145 M CB -0.128 32.540 32.600 0.114 0.000 1.361 145 M HN 0.214 nan 8.290 nan 0.000 0.408 146 K N -0.125 120.247 120.400 -0.047 0.000 2.097 146 K HA -0.092 4.230 4.320 0.003 0.000 0.206 146 K C 1.391 177.936 176.600 -0.091 0.000 1.049 146 K CA 1.739 57.999 56.287 -0.044 0.000 0.933 146 K CB -0.573 31.908 32.500 -0.033 0.000 0.717 146 K HN 0.326 nan 8.250 nan 0.000 0.442 147 V N 1.004 120.838 119.914 -0.133 0.000 2.270 147 V HA -0.212 3.910 4.120 0.003 0.000 0.245 147 V C 2.276 178.238 176.094 -0.221 0.000 1.043 147 V CA 1.826 64.040 62.300 -0.144 0.000 1.014 147 V CB -0.423 31.314 31.823 -0.143 0.000 0.645 147 V HN 0.294 nan 8.190 nan 0.000 0.447 148 L N -0.057 120.934 121.223 -0.386 0.000 2.131 148 L HA -0.159 4.183 4.340 0.003 0.000 0.210 148 L C 2.645 179.004 176.870 -0.852 0.000 1.092 148 L CA 1.494 55.898 54.840 -0.727 0.000 0.759 148 L CB -0.800 40.542 42.059 -1.194 0.000 0.903 148 L HN 0.378 nan 8.230 nan 0.000 0.435 149 A N 0.111 122.572 122.820 -0.599 0.000 1.840 149 A HA -0.022 4.300 4.320 0.003 0.000 0.214 149 A C 2.477 180.038 177.584 -0.039 0.000 1.198 149 A CA 1.377 53.324 52.037 -0.150 0.000 0.608 149 A CB -0.771 18.294 19.000 0.108 0.000 0.839 149 A HN 0.332 nan 8.150 nan 0.000 0.443 150 A N -0.340 122.470 122.820 -0.017 0.000 2.066 150 A HA 0.003 4.325 4.320 0.003 0.000 0.218 150 A C 2.213 179.888 177.584 0.150 0.000 1.157 150 A CA 2.112 54.188 52.037 0.064 0.000 0.670 150 A CB -1.160 17.877 19.000 0.063 0.000 0.804 150 A HN 0.742 nan 8.150 nan 0.000 0.453 151 T N -4.494 110.111 114.554 0.085 0.000 3.085 151 T HA 0.351 4.703 4.350 0.003 0.000 0.263 151 T C 1.485 176.292 174.700 0.179 0.000 1.127 151 T CA 1.194 63.408 62.100 0.189 0.000 1.103 151 T CB -0.024 68.877 68.868 0.056 0.000 0.921 151 T HN 1.594 nan 8.240 nan 0.000 0.510 152 G N 0.106 108.927 108.800 0.034 0.000 2.176 152 G HA2 -0.301 3.661 3.960 0.003 0.000 0.232 152 G HA3 -0.301 3.661 3.960 0.003 0.000 0.232 152 G C 0.886 175.791 174.900 0.008 0.000 0.986 152 G CA 0.166 45.254 45.100 -0.020 0.000 0.643 152 G HN 0.478 nan 8.290 nan 0.000 0.522 153 V N 0.718 120.615 119.914 -0.028 0.000 2.295 153 V HA -0.103 4.019 4.120 0.003 0.000 0.246 153 V C 2.446 178.610 176.094 0.117 0.000 1.049 153 V CA 2.532 64.823 62.300 -0.014 0.000 1.024 153 V CB -0.779 30.980 31.823 -0.106 0.000 0.648 153 V HN 0.516 nan 8.190 nan 0.000 0.447 154 F N -0.199 119.774 119.950 0.038 0.000 2.192 154 F HA -0.257 4.269 4.527 -0.000 0.000 0.301 154 F C 2.738 178.565 175.800 0.045 0.000 1.079 154 F CA 1.553 59.581 58.000 0.047 0.000 1.303 154 F CB -0.226 38.799 39.000 0.041 0.000 1.024 154 F HN 0.041 nan 8.300 nan 0.000 0.494 155 R N 0.489 121.108 120.500 0.198 0.000 2.092 155 R HA -0.119 4.223 4.340 0.003 0.000 0.231 155 R C 2.024 178.378 176.300 0.089 0.000 1.119 155 R CA 1.107 57.270 56.100 0.105 0.000 0.970 155 R CB -0.284 30.032 30.300 0.027 0.000 0.864 155 R HN 0.108 nan 8.270 nan 0.000 0.440 156 V N 0.020 119.985 119.914 0.084 0.000 2.427 156 V HA -0.201 3.921 4.120 0.003 0.000 0.248 156 V C 2.247 178.380 176.094 0.065 0.000 1.051 156 V CA 1.433 63.767 62.300 0.056 0.000 1.048 156 V CB -0.144 31.706 31.823 0.044 0.000 0.666 156 V HN 0.167 nan 8.190 nan 0.000 0.456 157 V N 0.117 120.106 119.914 0.124 0.000 2.307 157 V HA -0.259 3.863 4.120 0.003 0.000 0.245 157 V C 2.557 178.759 176.094 0.180 0.000 1.045 157 V CA 2.188 64.565 62.300 0.128 0.000 1.024 157 V CB -0.697 31.269 31.823 0.238 0.000 0.651 157 V HN 0.599 nan 8.190 nan 0.000 0.449 158 Q N 0.586 120.513 119.800 0.212 0.000 2.096 158 Q HA -0.270 4.072 4.340 0.003 0.000 0.204 158 Q C 2.054 178.181 176.000 0.212 0.000 0.982 158 Q CA 2.194 58.144 55.803 0.245 0.000 0.850 158 Q CB -0.187 28.665 28.738 0.190 0.000 0.901 158 Q HN 0.751 nan 8.270 nan 0.000 0.422 159 E N 0.082 120.353 120.200 0.120 0.000 2.106 159 E HA -0.108 4.244 4.350 0.003 0.000 0.192 159 E C 1.981 178.611 176.600 0.050 0.000 0.984 159 E CA 0.850 57.298 56.400 0.079 0.000 0.806 159 E CB -0.095 29.625 29.700 0.034 0.000 0.750 159 E HN 0.493 nan 8.360 nan 0.000 0.458 160 A N 0.704 123.519 122.820 -0.009 0.000 1.902 160 A HA -0.159 4.164 4.320 0.003 0.000 0.217 160 A C 1.899 179.408 177.584 -0.125 0.000 1.181 160 A CA 1.140 53.099 52.037 -0.129 0.000 0.623 160 A CB -0.733 18.107 19.000 -0.267 0.000 0.818 160 A HN 0.202 nan 8.150 nan 0.000 0.443 161 F N 0.009 119.985 119.950 0.043 0.000 2.206 161 F HA -0.120 4.409 4.527 0.003 0.000 0.298 161 F C 2.140 177.995 175.800 0.092 0.000 1.090 161 F CA 0.970 59.002 58.000 0.053 0.000 1.323 161 F CB -0.059 39.033 39.000 0.153 0.000 1.028 161 F HN 0.173 nan 8.300 nan 0.000 0.492 162 D N 0.506 121.095 120.400 0.316 0.000 2.123 162 D HA -0.183 4.459 4.640 0.003 0.000 0.196 162 D C 1.969 178.361 176.300 0.153 0.000 0.992 162 D CA 1.361 55.511 54.000 0.251 0.000 0.833 162 D CB -0.325 40.631 40.800 0.259 0.000 0.954 162 D HN 0.405 nan 8.370 nan 0.000 0.455 163 E N -0.116 120.137 120.200 0.088 0.000 2.110 163 E HA -0.149 4.203 4.350 0.003 0.000 0.193 163 E C 2.071 178.679 176.600 0.013 0.000 0.988 163 E CA 0.342 56.762 56.400 0.034 0.000 0.804 163 E CB -0.034 29.660 29.700 -0.009 0.000 0.745 163 E HN 0.142 nan 8.360 nan 0.000 0.458 164 L N 0.861 122.075 121.223 -0.014 0.000 2.109 164 L HA -0.064 4.278 4.340 0.003 0.000 0.207 164 L C 1.981 178.841 176.870 -0.017 0.000 1.086 164 L CA 1.325 56.102 54.840 -0.104 0.000 0.760 164 L CB -0.103 41.786 42.059 -0.283 0.000 0.910 164 L HN 0.078 nan 8.230 nan 0.000 0.437 165 I N -0.387 120.259 120.570 0.127 0.000 2.208 165 I HA -0.238 3.934 4.170 0.003 0.000 0.245 165 I C 2.374 178.581 176.117 0.150 0.000 1.097 165 I CA 0.904 62.351 61.300 0.245 0.000 1.363 165 I CB -0.379 37.805 38.000 0.306 0.000 1.051 165 I HN 0.275 nan 8.210 nan 0.000 0.413 166 E N 0.982 121.245 120.200 0.105 0.000 2.085 166 E HA -0.196 4.156 4.350 0.003 0.000 0.194 166 E C 2.119 178.753 176.600 0.055 0.000 0.994 166 E CA 1.077 57.521 56.400 0.073 0.000 0.801 166 E CB -0.238 29.496 29.700 0.057 0.000 0.743 166 E HN 0.358 nan 8.360 nan 0.000 0.453 167 K N 0.270 120.694 120.400 0.041 0.000 2.097 167 K HA -0.024 4.298 4.320 0.003 0.000 0.206 167 K C 2.015 178.643 176.600 0.046 0.000 1.049 167 K CA 1.037 57.340 56.287 0.025 0.000 0.933 167 K CB -0.250 32.248 32.500 -0.003 0.000 0.717 167 K HN 0.092 nan 8.250 nan 0.000 0.442 168 A N 1.732 124.601 122.820 0.082 0.000 1.930 168 A HA -0.127 4.195 4.320 0.003 0.000 0.217 168 A C 1.843 179.476 177.584 0.082 0.000 1.175 168 A CA 1.240 53.346 52.037 0.116 0.000 0.627 168 A CB -0.226 18.909 19.000 0.224 0.000 0.815 168 A HN 0.224 nan 8.150 nan 0.000 0.443 169 K N 0.012 120.455 120.400 0.072 0.000 2.555 169 K HA -0.034 4.288 4.320 0.003 0.000 0.193 169 K C -0.169 176.450 176.600 0.031 0.000 1.032 169 K CA 0.724 57.038 56.287 0.045 0.000 1.004 169 K CB 0.155 32.680 32.500 0.043 0.000 0.804 169 K HN 0.437 nan 8.250 nan 0.000 0.496 170 E N 0.645 120.865 120.200 0.033 0.000 2.887 170 E HA 0.016 4.368 4.350 0.003 0.000 0.206 170 E C -0.854 175.758 176.600 0.020 0.000 0.983 170 E CA -0.297 56.116 56.400 0.023 0.000 1.141 170 E CB -0.290 29.423 29.700 0.021 0.000 1.061 170 E HN 0.029 nan 8.360 nan 0.000 0.468 171 D N 2.437 122.852 120.400 0.024 0.000 3.306 171 D HA -0.231 4.411 4.640 0.003 0.000 0.194 171 D C -0.965 175.345 176.300 0.017 0.000 1.231 171 D CA 1.191 55.205 54.000 0.022 0.000 0.840 171 D CB -0.530 40.279 40.800 0.014 0.000 0.851 171 D HN 0.265 nan 8.370 nan 0.000 0.406 172 E N 1.666 121.878 120.200 0.021 0.000 2.656 172 E HA 0.160 4.512 4.350 0.003 0.000 0.395 172 E C -0.454 176.155 176.600 0.014 0.000 1.028 172 E CA -0.274 56.134 56.400 0.013 0.000 0.728 172 E CB 0.457 30.160 29.700 0.005 0.000 1.577 172 E HN 0.272 nan 8.360 nan 0.000 0.384 173 I N 3.119 123.703 120.570 0.024 0.000 2.243 173 I HA 0.095 4.268 4.170 0.003 0.000 0.297 173 I C 0.465 176.585 176.117 0.006 0.000 1.161 173 I CA -0.077 61.234 61.300 0.018 0.000 1.298 173 I CB -0.075 37.957 38.000 0.053 0.000 1.475 173 I HN 0.314 nan 8.210 nan 0.000 0.561 174 S N 2.728 118.423 115.700 -0.008 0.000 2.652 174 S HA 0.233 4.706 4.470 0.003 0.000 0.270 174 S C 0.930 175.517 174.600 -0.021 0.000 1.243 174 S CA -0.755 57.437 58.200 -0.012 0.000 0.999 174 S CB 1.951 65.143 63.200 -0.014 0.000 0.973 174 S HN 0.554 nan 8.310 nan 0.000 0.544 175 E N 0.751 120.940 120.200 -0.018 0.000 2.209 175 E HA -0.146 4.207 4.350 0.003 0.000 0.196 175 E C 1.361 177.937 176.600 -0.041 0.000 0.993 175 E CA 1.015 57.400 56.400 -0.024 0.000 0.819 175 E CB -0.123 29.568 29.700 -0.014 0.000 0.745 175 E HN 0.624 nan 8.360 nan 0.000 0.477 176 N N 0.163 118.840 118.700 -0.038 0.000 2.461 176 N HA -0.072 4.670 4.740 0.003 0.000 0.188 176 N C 0.136 175.610 175.510 -0.059 0.000 1.134 176 N CA 0.487 53.510 53.050 -0.046 0.000 0.878 176 N CB 0.317 38.784 38.487 -0.032 0.000 0.972 176 N HN 0.166 nan 8.380 nan 0.000 0.456 177 D N 0.245 120.607 120.400 -0.063 0.000 2.369 177 D HA 0.132 4.774 4.640 0.003 0.000 0.211 177 D C 0.517 176.748 176.300 -0.115 0.000 1.077 177 D CA 0.011 53.965 54.000 -0.077 0.000 0.842 177 D CB 0.930 41.694 40.800 -0.061 0.000 0.947 177 D HN 0.175 nan 8.370 nan 0.000 0.509 178 L N 2.339 123.489 121.223 -0.122 0.000 2.416 178 L HA 0.204 4.546 4.340 0.003 0.000 0.272 178 L C -1.959 174.782 176.870 -0.214 0.000 1.161 178 L CA -1.599 53.143 54.840 -0.163 0.000 0.845 178 L CB 0.129 42.111 42.059 -0.128 0.000 1.119 178 L HN -0.284 nan 8.230 nan 0.000 0.464 179 P HA 0.030 nan 4.420 nan 0.000 0.265 179 P C -0.975 176.072 177.300 -0.422 0.000 1.187 179 P CA 0.120 63.041 63.100 -0.299 0.000 0.766 179 P CB 0.354 31.849 31.700 -0.342 0.000 0.820 180 K N 2.385 122.527 120.400 -0.431 0.000 3.029 180 K HA 0.350 4.672 4.320 0.003 0.000 0.169 180 K C -0.814 175.611 176.600 -0.292 0.000 1.090 180 K CA -0.135 55.709 56.287 -0.738 0.000 0.883 180 K CB 0.275 32.441 32.500 -0.556 0.000 1.080 180 K HN 0.358 nan 8.250 nan 0.000 0.613 181 L N 1.215 122.359 121.223 -0.132 0.000 2.334 181 L HA 0.617 4.959 4.340 0.003 0.000 0.276 181 L C -0.381 176.593 176.870 0.175 0.000 1.014 181 L CA -1.417 53.445 54.840 0.037 0.000 0.815 181 L CB 1.956 44.005 42.059 -0.016 0.000 1.268 181 L HN -0.054 nan 8.230 nan 0.000 0.428 182 V N 4.109 124.100 119.914 0.128 0.000 2.407 182 V HA 0.443 4.565 4.120 0.003 0.000 0.291 182 V C -0.051 176.082 176.094 0.064 0.000 1.018 182 V CA -0.304 62.058 62.300 0.104 0.000 0.842 182 V CB 1.929 33.804 31.823 0.087 0.000 0.996 182 V HN 0.514 nan 8.190 nan 0.000 0.426 183 I N 5.792 126.397 120.570 0.058 0.000 2.359 183 I HA 0.616 4.788 4.170 0.003 0.000 0.294 183 I C -0.411 175.727 176.117 0.035 0.000 0.987 183 I CA -0.039 61.288 61.300 0.044 0.000 1.225 183 I CB 1.742 39.771 38.000 0.048 0.000 1.366 183 I HN 0.838 nan 8.210 nan 0.000 0.466 184 D N 4.677 125.093 120.400 0.028 0.000 2.825 184 D HA 0.204 4.846 4.640 0.003 0.000 0.327 184 D C 0.708 177.018 176.300 0.017 0.000 1.277 184 D CA -0.812 53.200 54.000 0.020 0.000 0.950 184 D CB 0.649 41.461 40.800 0.019 0.000 1.438 184 D HN 0.225 nan 8.370 nan 0.000 0.526 185 R N -0.359 120.147 120.500 0.011 0.000 2.133 185 R HA -0.208 4.135 4.340 0.003 0.000 0.245 185 R C 0.903 177.211 176.300 0.013 0.000 1.137 185 R CA 1.995 58.100 56.100 0.008 0.000 0.947 185 R CB -0.653 29.648 30.300 0.002 0.000 0.865 185 R HN 0.457 nan 8.270 nan 0.000 0.437 186 N N -0.192 118.515 118.700 0.013 0.000 2.512 186 N HA -0.067 4.676 4.740 0.003 0.000 0.183 186 N C 1.335 176.856 175.510 0.019 0.000 1.073 186 N CA 1.170 54.228 53.050 0.013 0.000 0.911 186 N CB -0.303 38.190 38.487 0.010 0.000 0.964 186 N HN 0.283 nan 8.380 nan 0.000 0.447 187 T N 1.172 115.740 114.554 0.023 0.000 2.778 187 T HA -0.094 4.258 4.350 0.003 0.000 0.269 187 T C 1.934 176.654 174.700 0.033 0.000 1.050 187 T CA 0.746 62.861 62.100 0.026 0.000 1.137 187 T CB -0.132 68.753 68.868 0.028 0.000 0.860 187 T HN 0.238 nan 8.240 nan 0.000 0.468 188 L N 0.239 121.489 121.223 0.046 0.000 2.275 188 L HA 0.056 4.398 4.340 0.003 0.000 0.215 188 L C 2.195 179.101 176.870 0.059 0.000 1.119 188 L CA 0.648 55.532 54.840 0.075 0.000 0.790 188 L CB -0.460 41.667 42.059 0.114 0.000 0.919 188 L HN 0.291 nan 8.230 nan 0.000 0.443 189 L N -0.050 121.194 121.223 0.034 0.000 2.275 189 L HA -0.157 4.185 4.340 0.003 0.000 0.215 189 L C 1.976 178.857 176.870 0.019 0.000 1.119 189 L CA 1.022 55.875 54.840 0.022 0.000 0.790 189 L CB -0.336 41.729 42.059 0.010 0.000 0.919 189 L HN 0.442 nan 8.230 nan 0.000 0.443 190 E N -0.312 119.900 120.200 0.019 0.000 2.501 190 E HA 0.156 4.508 4.350 0.003 0.000 0.200 190 E C 0.390 176.996 176.600 0.011 0.000 1.016 190 E CA -0.247 56.160 56.400 0.012 0.000 0.921 190 E CB 0.501 30.206 29.700 0.008 0.000 1.034 190 E HN 0.435 nan 8.360 nan 0.000 0.468 191 R N 0.450 120.960 120.500 0.018 0.000 2.943 191 R HA 0.415 4.757 4.340 0.003 0.000 0.246 191 R C -0.213 176.094 176.300 0.010 0.000 1.201 191 R CA -0.750 55.354 56.100 0.008 0.000 1.056 191 R CB 1.002 31.304 30.300 0.003 0.000 1.243 191 R HN -0.012 nan 8.270 nan 0.000 0.498 192 E N 0.605 120.798 120.200 -0.012 0.000 3.646 192 E HA 0.009 4.361 4.350 0.003 0.000 0.211 192 E C -0.110 176.449 176.600 -0.070 0.000 1.034 192 E CA 0.022 56.413 56.400 -0.015 0.000 1.341 192 E CB 0.875 30.567 29.700 -0.013 0.000 1.202 192 E HN 0.456 nan 8.360 nan 0.000 0.447 193 E N 0.223 120.348 120.200 -0.125 0.000 2.047 193 E HA -0.063 4.289 4.350 0.003 0.000 0.191 193 E C -0.370 175.928 176.600 -0.503 0.000 0.987 193 E CA 1.185 57.361 56.400 -0.374 0.000 0.799 193 E CB 0.216 29.612 29.700 -0.506 0.000 0.752 193 E HN 0.119 nan 8.360 nan 0.000 0.449 194 F N 0.882 120.832 119.950 -0.000 0.000 2.436 194 F HA 0.288 4.816 4.527 0.002 0.000 0.340 194 F C 1.363 177.164 175.800 0.002 0.000 1.113 194 F CA -0.635 57.367 58.000 0.003 0.000 1.022 194 F CB 1.530 40.530 39.000 -0.001 0.000 1.128 194 F HN -0.037 nan 8.300 nan 0.000 0.466 195 E N 2.331 122.631 120.200 0.167 0.000 2.158 195 E HA -0.154 4.198 4.350 0.003 0.000 0.191 195 E C -0.107 176.560 176.600 0.112 0.000 0.982 195 E CA 0.542 57.005 56.400 0.104 0.000 0.823 195 E CB 0.082 29.829 29.700 0.078 0.000 0.766 195 E HN 0.712 nan 8.360 nan 0.000 0.468 196 N N 0.998 119.788 118.700 0.150 0.000 2.426 196 N HA 0.101 4.844 4.740 0.003 0.000 0.275 196 N C -1.766 173.775 175.510 0.053 0.000 1.019 196 N CA -1.463 51.653 53.050 0.110 0.000 0.941 196 N CB 1.740 40.304 38.487 0.128 0.000 1.123 196 N HN -0.190 nan 8.380 nan 0.000 0.486 197 P HA -0.124 nan 4.420 nan 0.000 0.221 197 P C 0.393 177.496 177.300 -0.328 0.000 1.150 197 P CA 1.239 64.221 63.100 -0.197 0.000 0.800 197 P CB 0.051 31.563 31.700 -0.314 0.000 0.787 198 Y N 0.914 121.181 120.300 -0.054 0.000 2.263 198 Y HA 0.009 4.561 4.550 0.003 0.000 0.292 198 Y C 2.885 178.691 175.900 -0.158 0.000 1.130 198 Y CA 1.009 59.058 58.100 -0.085 0.000 1.179 198 Y CB -1.594 36.832 38.460 -0.057 0.000 0.998 198 Y HN -0.059 nan 8.280 nan 0.000 0.532 199 A N 0.287 123.075 122.820 -0.055 0.000 1.892 199 A HA -0.300 4.023 4.320 0.003 0.000 0.218 199 A C 2.364 179.497 177.584 -0.751 0.000 1.188 199 A CA 2.132 53.978 52.037 -0.318 0.000 0.631 199 A CB -0.898 17.991 19.000 -0.184 0.000 0.822 199 A HN 0.528 nan 8.150 nan 0.000 0.447 200 M N 0.228 119.470 119.600 -0.598 0.000 2.108 200 M HA -0.160 4.322 4.480 0.003 0.000 0.261 200 M C 2.073 178.180 176.300 -0.320 0.000 1.066 200 M CA 2.406 57.400 55.300 -0.511 0.000 1.107 200 M CB -0.252 32.287 32.600 -0.102 0.000 1.356 200 M HN 0.450 nan 8.290 nan 0.000 0.406 201 V N -2.589 117.191 119.914 -0.223 0.000 2.719 201 V HA -0.131 3.991 4.120 0.003 0.000 0.252 201 V C 1.883 177.906 176.094 -0.119 0.000 1.065 201 V CA 1.395 63.613 62.300 -0.136 0.000 1.086 201 V CB -0.982 30.782 31.823 -0.098 0.000 0.700 201 V HN 0.410 nan 8.190 nan 0.000 0.467 202 K N 1.391 121.706 120.400 -0.142 0.000 2.032 202 K HA -0.032 4.290 4.320 0.003 0.000 0.209 202 K C 2.486 178.996 176.600 -0.150 0.000 1.048 202 K CA 1.746 57.959 56.287 -0.123 0.000 0.927 202 K CB -0.635 31.796 32.500 -0.115 0.000 0.712 202 K HN 0.573 nan 8.250 nan 0.000 0.441 203 A N 1.332 123.997 122.820 -0.259 0.000 1.908 203 A HA -0.216 4.106 4.320 0.003 0.000 0.218 203 A C 2.161 179.689 177.584 -0.092 0.000 1.181 203 A CA 1.785 53.704 52.037 -0.197 0.000 0.627 203 A CB -0.540 18.258 19.000 -0.337 0.000 0.818 203 A HN 0.214 nan 8.150 nan 0.000 0.445 204 M N -0.690 118.853 119.600 -0.095 0.000 2.117 204 M HA -0.163 4.319 4.480 0.003 0.000 0.262 204 M C 2.536 178.813 176.300 -0.039 0.000 1.065 204 M CA 1.457 56.729 55.300 -0.047 0.000 1.114 204 M CB -0.424 32.148 32.600 -0.046 0.000 1.361 204 M HN 0.501 nan 8.290 nan 0.000 0.408 205 A N 0.397 123.188 122.820 -0.048 0.000 1.902 205 A HA -0.052 4.270 4.320 0.003 0.000 0.217 205 A C 2.382 179.947 177.584 -0.033 0.000 1.181 205 A CA 1.864 53.880 52.037 -0.034 0.000 0.623 205 A CB -0.984 17.995 19.000 -0.033 0.000 0.818 205 A HN 0.488 nan 8.150 nan 0.000 0.443 206 A N -0.052 122.742 122.820 -0.044 0.000 1.892 206 A HA -0.136 4.186 4.320 0.003 0.000 0.218 206 A C 2.182 179.743 177.584 -0.039 0.000 1.188 206 A CA 1.674 53.686 52.037 -0.043 0.000 0.631 206 A CB -0.728 18.242 19.000 -0.051 0.000 0.822 206 A HN 0.488 nan 8.150 nan 0.000 0.447 207 L N -1.100 120.103 121.223 -0.034 0.000 2.083 207 L HA -0.207 4.135 4.340 0.003 0.000 0.209 207 L C 2.679 179.540 176.870 -0.015 0.000 1.083 207 L CA 1.819 56.643 54.840 -0.026 0.000 0.752 207 L CB -0.499 41.552 42.059 -0.015 0.000 0.899 207 L HN 0.541 nan 8.230 nan 0.000 0.433 208 E N 0.948 121.140 120.200 -0.013 0.000 2.072 208 E HA -0.191 4.161 4.350 0.003 0.000 0.191 208 E C 2.082 178.681 176.600 -0.002 0.000 0.985 208 E CA 1.280 57.677 56.400 -0.006 0.000 0.801 208 E CB -0.141 29.555 29.700 -0.006 0.000 0.750 208 E HN 0.390 nan 8.360 nan 0.000 0.452 209 I N 0.510 121.076 120.570 -0.008 0.000 2.179 209 I HA -0.281 3.891 4.170 0.003 0.000 0.242 209 I C 2.421 178.539 176.117 0.001 0.000 1.088 209 I CA 1.122 62.420 61.300 -0.003 0.000 1.357 209 I CB -0.457 37.537 38.000 -0.010 0.000 1.051 209 I HN 0.219 nan 8.210 nan 0.000 0.409 210 A N 0.269 123.081 122.820 -0.013 0.000 1.908 210 A HA -0.303 4.019 4.320 0.003 0.000 0.218 210 A C 2.315 179.909 177.584 0.016 0.000 1.181 210 A CA 2.186 54.215 52.037 -0.012 0.000 0.627 210 A CB -0.728 18.246 19.000 -0.043 0.000 0.818 210 A HN 0.543 nan 8.150 nan 0.000 0.445 211 E N -0.191 120.018 120.200 0.014 0.000 2.110 211 E HA -0.208 4.144 4.350 0.003 0.000 0.193 211 E C 1.419 178.038 176.600 0.033 0.000 0.988 211 E CA 1.288 57.703 56.400 0.025 0.000 0.804 211 E CB -0.122 29.589 29.700 0.018 0.000 0.745 211 E HN 0.582 nan 8.360 nan 0.000 0.458 212 N N 0.122 118.838 118.700 0.028 0.000 2.396 212 N HA -0.092 4.650 4.740 0.003 0.000 0.180 212 N C 1.739 177.276 175.510 0.044 0.000 1.028 212 N CA 0.561 53.630 53.050 0.031 0.000 0.893 212 N CB -0.019 38.481 38.487 0.023 0.000 0.967 212 N HN 0.055 nan 8.380 nan 0.000 0.440 213 V N 1.607 121.553 119.914 0.054 0.000 2.392 213 V HA -0.227 3.895 4.120 0.003 0.000 0.249 213 V C 2.410 178.555 176.094 0.086 0.000 1.059 213 V CA 1.771 64.119 62.300 0.080 0.000 1.051 213 V CB -0.918 30.973 31.823 0.113 0.000 0.658 213 V HN 0.288 nan 8.190 nan 0.000 0.455 214 A N -0.093 122.777 122.820 0.083 0.000 1.917 214 A HA -0.291 4.031 4.320 0.003 0.000 0.219 214 A C 2.005 179.634 177.584 0.074 0.000 1.182 214 A CA 2.165 54.252 52.037 0.083 0.000 0.633 214 A CB -0.635 18.411 19.000 0.077 0.000 0.819 214 A HN 0.574 nan 8.150 nan 0.000 0.448 215 D N -0.351 120.085 120.400 0.061 0.000 2.178 215 D HA -0.088 4.554 4.640 0.003 0.000 0.201 215 D C 2.067 178.398 176.300 0.052 0.000 0.980 215 D CA 1.460 55.493 54.000 0.055 0.000 0.842 215 D CB -0.304 40.521 40.800 0.042 0.000 0.948 215 D HN 0.285 nan 8.370 nan 0.000 0.472 216 V N 0.810 120.752 119.914 0.047 0.000 2.379 216 V HA -0.169 3.953 4.120 0.003 0.000 0.245 216 V C 2.552 178.662 176.094 0.027 0.000 1.044 216 V CA 1.356 63.677 62.300 0.036 0.000 1.036 216 V CB -0.501 31.344 31.823 0.037 0.000 0.664 216 V HN 0.109 nan 8.190 nan 0.000 0.453 217 S N -0.010 115.711 115.700 0.035 0.000 2.368 217 S HA -0.175 4.297 4.470 0.003 0.000 0.225 217 S C 2.065 176.654 174.600 -0.020 0.000 1.030 217 S CA 1.512 59.714 58.200 0.002 0.000 0.999 217 S CB -0.264 62.946 63.200 0.016 0.000 0.844 217 S HN 0.353 nan 8.310 nan 0.000 0.459 218 V N 1.727 121.680 119.914 0.064 0.000 2.287 218 V HA -0.224 3.898 4.120 0.003 0.000 0.248 218 V C 2.503 178.666 176.094 0.116 0.000 1.053 218 V CA 2.088 64.488 62.300 0.167 0.000 1.027 218 V CB -0.569 31.369 31.823 0.192 0.000 0.646 218 V HN 0.547 nan 8.190 nan 0.000 0.447 219 E N 0.026 120.265 120.200 0.065 0.000 2.058 219 E HA -0.201 4.151 4.350 0.003 0.000 0.194 219 E C 2.247 178.852 176.600 0.008 0.000 0.997 219 E CA 1.478 57.907 56.400 0.049 0.000 0.801 219 E CB -0.467 29.256 29.700 0.038 0.000 0.746 219 E HN 0.591 nan 8.360 nan 0.000 0.450 220 G N -0.210 108.571 108.800 -0.031 0.000 2.443 220 G HA2 -0.230 3.732 3.960 0.003 0.000 0.219 220 G HA3 -0.230 3.732 3.960 0.003 0.000 0.219 220 G C 1.552 176.321 174.900 -0.217 0.000 1.131 220 G CA 0.866 45.929 45.100 -0.061 0.000 0.775 220 G HN 0.371 nan 8.290 nan 0.000 0.547 221 C N -1.113 117.985 119.300 -0.336 0.000 2.558 221 C HA 0.404 4.866 4.460 0.003 0.000 0.288 221 C C 1.692 176.255 174.990 -0.713 0.000 1.338 221 C CA 0.129 58.736 59.018 -0.685 0.000 1.760 221 C CB -0.542 26.589 27.740 -1.015 0.000 2.159 221 C HN 0.390 nan 8.230 nan 0.000 0.518 222 F N -1.626 118.282 119.950 -0.070 0.000 2.871 222 F HA 0.265 4.795 4.527 0.005 0.000 0.344 222 F C 1.529 177.312 175.800 -0.028 0.000 1.078 222 F CA 0.246 58.216 58.000 -0.050 0.000 1.149 222 F CB -0.239 38.742 39.000 -0.032 0.000 1.087 222 F HN -0.110 nan 8.300 nan 0.000 0.557 223 V N -1.117 118.874 119.914 0.128 0.000 2.735 223 V HA 0.060 4.182 4.120 0.003 0.000 0.234 223 V C 0.478 176.614 176.094 0.071 0.000 1.121 223 V CA 0.353 62.709 62.300 0.094 0.000 1.160 223 V CB -0.034 31.838 31.823 0.081 0.000 0.908 223 V HN 0.004 nan 8.190 nan 0.000 0.495 224 E N 0.986 121.227 120.200 0.068 0.000 2.324 224 E HA 0.053 4.406 4.350 0.003 0.000 0.271 224 E C 0.570 177.274 176.600 0.172 0.000 1.028 224 E CA 0.297 56.762 56.400 0.108 0.000 0.890 224 E CB 0.767 30.545 29.700 0.130 0.000 1.004 224 E HN 0.260 nan 8.360 nan 0.000 0.431 225 Q N 2.627 122.535 119.800 0.180 0.000 2.247 225 Q HA 0.080 4.422 4.340 0.003 0.000 0.211 225 Q C -0.543 175.628 176.000 0.285 0.000 0.861 225 Q CA 0.020 55.958 55.803 0.224 0.000 0.949 225 Q CB 0.574 29.383 28.738 0.117 0.000 1.115 225 Q HN 0.526 nan 8.270 nan 0.000 0.507 226 D N 1.462 121.959 120.400 0.161 0.000 2.317 226 D HA 0.058 4.701 4.640 0.003 0.000 0.234 226 D C 0.913 176.974 176.300 -0.397 0.000 1.112 226 D CA -0.060 53.915 54.000 -0.041 0.000 0.840 226 D CB 1.220 41.997 40.800 -0.039 0.000 1.078 226 D HN -0.133 nan 8.370 nan 0.000 0.486 227 K N 3.163 123.172 120.400 -0.652 0.000 2.152 227 K HA -0.157 4.165 4.320 0.003 0.000 0.206 227 K C 0.948 177.143 176.600 -0.676 0.000 1.048 227 K CA 1.065 56.613 56.287 -1.232 0.000 0.933 227 K CB 0.271 32.400 32.500 -0.618 0.000 0.721 227 K HN 0.382 nan 8.250 nan 0.000 0.447 228 E N 0.444 120.431 120.200 -0.354 0.000 2.265 228 E HA -0.157 4.195 4.350 0.003 0.000 0.196 228 E C 1.876 178.367 176.600 -0.181 0.000 0.996 228 E CA 1.005 57.278 56.400 -0.211 0.000 0.832 228 E CB 0.065 29.685 29.700 -0.133 0.000 0.756 228 E HN 0.420 nan 8.360 nan 0.000 0.491 229 R N -0.446 119.935 120.500 -0.199 0.000 2.121 229 R HA 0.036 4.378 4.340 0.003 0.000 0.206 229 R C 2.500 178.757 176.300 -0.070 0.000 1.094 229 R CA 0.723 56.758 56.100 -0.107 0.000 1.055 229 R CB -0.325 29.945 30.300 -0.049 0.000 0.964 229 R HN 0.313 nan 8.270 nan 0.000 0.473 230 Y N -0.435 119.833 120.300 -0.055 0.000 2.373 230 Y HA 0.010 4.561 4.550 0.002 0.000 0.293 230 Y C 1.823 177.658 175.900 -0.108 0.000 1.129 230 Y CA 0.170 58.225 58.100 -0.075 0.000 1.226 230 Y CB -0.465 37.954 38.460 -0.068 0.000 1.000 230 Y HN -0.296 nan 8.280 nan 0.000 0.549 231 V N 2.131 122.045 119.914 -0.001 0.000 2.261 231 V HA -0.182 3.940 4.120 0.003 0.000 0.246 231 V C -0.218 175.787 176.094 -0.148 0.000 1.047 231 V CA 1.984 64.279 62.300 -0.008 0.000 1.015 231 V CB -1.851 29.945 31.823 -0.044 0.000 0.642 231 V HN 0.302 nan 8.190 nan 0.000 0.446 232 P HA -0.113 nan 4.420 nan 0.000 0.218 232 P C 1.838 179.050 177.300 -0.147 0.000 1.148 232 P CA 1.512 64.527 63.100 -0.141 0.000 0.822 232 P CB -0.032 31.614 31.700 -0.091 0.000 0.784 233 I N -0.237 120.276 120.570 -0.095 0.000 2.179 233 I HA -0.202 3.970 4.170 0.003 0.000 0.242 233 I C 2.443 178.486 176.117 -0.124 0.000 1.088 233 I CA 1.430 62.687 61.300 -0.072 0.000 1.357 233 I CB -0.769 37.221 38.000 -0.016 0.000 1.051 233 I HN -0.133 nan 8.210 nan 0.000 0.409 234 V N -0.926 118.874 119.914 -0.190 0.000 2.427 234 V HA -0.137 3.985 4.120 0.003 0.000 0.248 234 V C 2.561 178.344 176.094 -0.519 0.000 1.051 234 V CA 1.487 63.633 62.300 -0.257 0.000 1.048 234 V CB -1.433 30.259 31.823 -0.219 0.000 0.666 234 V HN 0.324 nan 8.190 nan 0.000 0.456 235 A N 1.859 124.154 122.820 -0.875 0.000 1.902 235 A HA -0.179 4.143 4.320 0.003 0.000 0.217 235 A C 2.625 180.035 177.584 -0.290 0.000 1.181 235 A CA 2.740 54.159 52.037 -1.029 0.000 0.623 235 A CB -1.109 17.419 19.000 -0.787 0.000 0.818 235 A HN 0.957 nan 8.150 nan 0.000 0.443 236 S N 0.243 115.840 115.700 -0.171 0.000 2.382 236 S HA 0.009 4.481 4.470 0.003 0.000 0.228 236 S C 2.097 176.719 174.600 0.036 0.000 1.027 236 S CA 1.380 59.556 58.200 -0.041 0.000 0.991 236 S CB -0.733 62.444 63.200 -0.038 0.000 0.823 236 S HN 0.945 nan 8.310 nan 0.000 0.469 237 A N 1.876 124.731 122.820 0.058 0.000 1.908 237 A HA -0.129 4.193 4.320 0.003 0.000 0.218 237 A C 2.035 179.777 177.584 0.263 0.000 1.181 237 A CA 1.910 54.036 52.037 0.150 0.000 0.627 237 A CB -1.235 17.860 19.000 0.158 0.000 0.818 237 A HN 0.665 nan 8.150 nan 0.000 0.445 238 H N 0.032 119.193 119.070 0.152 0.000 2.387 238 H HA -0.037 4.518 4.556 -0.002 0.000 0.299 238 H C 2.084 177.518 175.328 0.178 0.000 1.090 238 H CA 1.500 57.720 56.048 0.287 0.000 1.332 238 H CB 0.009 30.032 29.762 0.434 0.000 1.386 238 H HN 0.483 nan 8.280 nan 0.000 0.516 239 E N 0.162 120.495 120.200 0.221 0.000 2.110 239 E HA -0.146 4.206 4.350 0.003 0.000 0.193 239 E C 2.240 178.889 176.600 0.081 0.000 0.988 239 E CA 0.773 57.249 56.400 0.127 0.000 0.804 239 E CB -0.228 29.522 29.700 0.083 0.000 0.745 239 E HN 0.541 nan 8.360 nan 0.000 0.458 240 M N -0.063 119.583 119.600 0.077 0.000 2.065 240 M HA -0.200 4.282 4.480 0.003 0.000 0.259 240 M C 2.458 178.769 176.300 0.018 0.000 1.069 240 M CA 1.484 56.811 55.300 0.045 0.000 1.110 240 M CB -0.359 32.271 32.600 0.050 0.000 1.328 240 M HN 0.071 nan 8.290 nan 0.000 0.405 241 M N 0.314 119.922 119.600 0.014 0.000 2.149 241 M HA -0.190 4.292 4.480 0.003 0.000 0.261 241 M C 2.113 178.361 176.300 -0.087 0.000 1.064 241 M CA 1.828 57.075 55.300 -0.090 0.000 1.102 241 M CB -0.510 31.933 32.600 -0.262 0.000 1.369 241 M HN 0.112 nan 8.290 nan 0.000 0.408 242 R N -0.339 120.145 120.500 -0.026 0.000 2.091 242 R HA -0.164 4.178 4.340 0.003 0.000 0.238 242 R C 1.863 178.154 176.300 -0.015 0.000 1.136 242 R CA 1.480 57.572 56.100 -0.012 0.000 0.959 242 R CB -0.093 30.229 30.300 0.037 0.000 0.856 242 R HN 0.217 nan 8.270 nan 0.000 0.437 243 K N -0.042 120.354 120.400 -0.006 0.000 2.228 243 K HA 0.042 4.364 4.320 0.003 0.000 0.202 243 K C 1.929 178.515 176.600 -0.022 0.000 1.051 243 K CA 0.980 57.262 56.287 -0.009 0.000 0.960 243 K CB -0.046 32.454 32.500 0.001 0.000 0.743 243 K HN 0.267 nan 8.250 nan 0.000 0.458 244 A N 1.641 124.441 122.820 -0.033 0.000 1.908 244 A HA -0.129 4.193 4.320 0.003 0.000 0.218 244 A C 2.397 179.949 177.584 -0.054 0.000 1.181 244 A CA 2.093 54.102 52.037 -0.046 0.000 0.627 244 A CB -0.581 18.385 19.000 -0.056 0.000 0.818 244 A HN 0.279 nan 8.150 nan 0.000 0.445 245 A N -0.537 122.245 122.820 -0.064 0.000 1.933 245 A HA -0.181 4.141 4.320 0.003 0.000 0.218 245 A C 1.935 179.498 177.584 -0.035 0.000 1.175 245 A CA 1.762 53.764 52.037 -0.059 0.000 0.628 245 A CB -0.490 18.470 19.000 -0.066 0.000 0.814 245 A HN 0.650 nan 8.150 nan 0.000 0.444 246 E N -0.457 119.727 120.200 -0.028 0.000 2.072 246 E HA -0.130 4.222 4.350 0.003 0.000 0.191 246 E C 1.943 178.530 176.600 -0.021 0.000 0.985 246 E CA 0.997 57.386 56.400 -0.018 0.000 0.801 246 E CB -0.220 29.472 29.700 -0.013 0.000 0.750 246 E HN 0.619 nan 8.360 nan 0.000 0.452 247 L N 0.368 121.575 121.223 -0.028 0.000 2.012 247 L HA -0.235 4.107 4.340 0.003 0.000 0.210 247 L C 2.497 179.344 176.870 -0.038 0.000 1.073 247 L CA 1.239 56.058 54.840 -0.034 0.000 0.748 247 L CB -0.363 41.672 42.059 -0.040 0.000 0.891 247 L HN 0.171 nan 8.230 nan 0.000 0.431 248 A N -0.425 122.374 122.820 -0.034 0.000 1.902 248 A HA -0.313 4.009 4.320 0.003 0.000 0.217 248 A C 1.942 179.528 177.584 0.003 0.000 1.181 248 A CA 2.164 54.189 52.037 -0.021 0.000 0.623 248 A CB -0.747 18.239 19.000 -0.024 0.000 0.818 248 A HN 0.496 nan 8.150 nan 0.000 0.443 249 D N -0.799 119.600 120.400 -0.001 0.000 2.123 249 D HA -0.206 4.436 4.640 0.003 0.000 0.196 249 D C 1.947 178.253 176.300 0.011 0.000 0.992 249 D CA 1.655 55.661 54.000 0.010 0.000 0.833 249 D CB -0.118 40.684 40.800 0.003 0.000 0.954 249 D HN 0.625 nan 8.370 nan 0.000 0.455 250 E N -0.604 119.593 120.200 -0.005 0.000 2.077 250 E HA -0.201 4.151 4.350 0.003 0.000 0.193 250 E C 2.032 178.626 176.600 -0.011 0.000 0.989 250 E CA 0.889 57.282 56.400 -0.010 0.000 0.800 250 E CB -0.178 29.509 29.700 -0.021 0.000 0.746 250 E HN 0.350 nan 8.360 nan 0.000 0.452 251 A N 1.414 124.214 122.820 -0.033 0.000 1.873 251 A HA -0.281 4.041 4.320 0.003 0.000 0.218 251 A C 2.184 179.803 177.584 0.059 0.000 1.193 251 A CA 1.973 53.973 52.037 -0.061 0.000 0.629 251 A CB -0.702 18.195 19.000 -0.172 0.000 0.826 251 A HN 0.221 nan 8.150 nan 0.000 0.447 252 R N -0.748 119.815 120.500 0.105 0.000 2.091 252 R HA -0.151 4.191 4.340 0.003 0.000 0.238 252 R C 2.015 178.368 176.300 0.088 0.000 1.136 252 R CA 1.584 57.765 56.100 0.135 0.000 0.959 252 R CB -0.183 30.181 30.300 0.106 0.000 0.856 252 R HN 0.525 nan 8.270 nan 0.000 0.437 253 E N 0.553 120.784 120.200 0.051 0.000 2.153 253 E HA -0.190 4.162 4.350 0.003 0.000 0.194 253 E C 2.038 178.659 176.600 0.034 0.000 0.988 253 E CA 0.809 57.228 56.400 0.032 0.000 0.811 253 E CB -0.101 29.607 29.700 0.013 0.000 0.746 253 E HN 0.437 nan 8.360 nan 0.000 0.466 254 L N 1.011 122.259 121.223 0.042 0.000 2.027 254 L HA -0.171 4.171 4.340 0.003 0.000 0.206 254 L C 2.381 179.294 176.870 0.073 0.000 1.074 254 L CA 1.099 55.967 54.840 0.046 0.000 0.745 254 L CB -0.302 41.784 42.059 0.045 0.000 0.898 254 L HN 0.064 nan 8.230 nan 0.000 0.433 255 E N 0.442 120.708 120.200 0.110 0.000 2.077 255 E HA -0.221 4.131 4.350 0.003 0.000 0.193 255 E C 2.088 178.737 176.600 0.080 0.000 0.989 255 E CA 1.092 57.566 56.400 0.123 0.000 0.800 255 E CB -0.128 29.676 29.700 0.173 0.000 0.746 255 E HN 0.477 nan 8.360 nan 0.000 0.452 256 K N 0.920 121.358 120.400 0.063 0.000 2.103 256 K HA -0.113 4.209 4.320 0.003 0.000 0.207 256 K C 2.301 178.912 176.600 0.017 0.000 1.048 256 K CA 1.493 57.800 56.287 0.034 0.000 0.930 256 K CB -0.235 32.273 32.500 0.012 0.000 0.716 256 K HN 0.085 nan 8.250 nan 0.000 0.444 257 S N 0.603 116.316 115.700 0.022 0.000 2.474 257 S HA -0.105 4.367 4.470 0.003 0.000 0.235 257 S C 1.139 175.751 174.600 0.020 0.000 0.997 257 S CA 1.256 59.464 58.200 0.012 0.000 0.949 257 S CB -0.199 63.008 63.200 0.012 0.000 0.766 257 S HN 0.318 nan 8.310 nan 0.000 0.517 258 N N 0.753 119.474 118.700 0.036 0.000 2.184 258 N HA 0.168 4.910 4.740 0.003 0.000 0.206 258 N C -0.680 174.857 175.510 0.044 0.000 1.151 258 N CA 0.340 53.414 53.050 0.040 0.000 0.878 258 N CB 0.383 38.902 38.487 0.053 0.000 1.014 258 N HN 0.262 nan 8.380 nan 0.000 0.512 259 D N 0.650 121.076 120.400 0.044 0.000 2.697 259 D HA -0.209 4.433 4.640 0.003 0.000 0.238 259 D C -0.276 176.066 176.300 0.070 0.000 1.152 259 D CA 0.720 54.757 54.000 0.061 0.000 0.666 259 D CB -1.086 39.749 40.800 0.059 0.000 1.037 259 D HN 0.410 nan 8.370 nan 0.000 0.423 260 A N 0.040 122.902 122.820 0.070 0.000 2.594 260 A HA 0.438 4.760 4.320 0.003 0.000 0.292 260 A C 0.321 177.940 177.584 0.058 0.000 1.026 260 A CA -0.150 51.924 52.037 0.062 0.000 0.983 260 A CB 0.761 19.798 19.000 0.062 0.000 1.233 260 A HN 0.185 nan 8.150 nan 0.000 0.519 261 V N 1.455 121.412 119.914 0.071 0.000 2.450 261 V HA 0.069 4.191 4.120 0.003 0.000 0.281 261 V C 0.457 176.561 176.094 0.018 0.000 1.019 261 V CA -0.083 62.251 62.300 0.057 0.000 1.062 261 V CB 0.525 32.400 31.823 0.088 0.000 0.979 261 V HN 0.561 nan 8.190 nan 0.000 0.477 262 L N 8.040 129.242 121.223 -0.035 0.000 2.410 262 L HA 0.358 4.700 4.340 0.003 0.000 0.273 262 L C 0.334 177.179 176.870 -0.042 0.000 1.152 262 L CA 0.651 55.457 54.840 -0.057 0.000 0.855 262 L CB 0.159 42.148 42.059 -0.117 0.000 1.129 262 L HN 0.623 nan 8.230 nan 0.000 0.463 263 R N 2.748 123.227 120.500 -0.035 0.000 2.575 263 R HA 0.526 4.868 4.340 0.003 0.000 0.293 263 R C -0.754 175.514 176.300 -0.053 0.000 0.983 263 R CA -0.305 55.773 56.100 -0.036 0.000 0.887 263 R CB 1.612 31.895 30.300 -0.028 0.000 1.184 263 R HN 0.684 nan 8.270 nan 0.000 0.445 264 T N -0.679 113.835 114.554 -0.067 0.000 3.466 264 T HA 0.321 4.673 4.350 0.003 0.000 0.297 264 T C -2.230 172.378 174.700 -0.153 0.000 1.640 264 T CA -1.729 60.311 62.100 -0.100 0.000 1.631 264 T CB 0.613 69.420 68.868 -0.102 0.000 0.928 264 T HN 0.288 nan 8.240 nan 0.000 0.688 265 P HA 0.379 nan 4.420 nan 0.000 0.278 265 P C -0.568 176.644 177.300 -0.147 0.000 1.258 265 P CA -0.471 62.561 63.100 -0.113 0.000 0.811 265 P CB 0.825 32.504 31.700 -0.035 0.000 1.063 266 H N -0.744 118.335 119.070 0.016 0.000 2.525 266 H HA 0.477 5.034 4.556 0.003 0.000 0.339 266 H C 0.563 175.896 175.328 0.009 0.000 1.109 266 H CA -0.222 55.837 56.048 0.019 0.000 1.352 266 H CB 0.728 30.508 29.762 0.030 0.000 1.461 266 H HN 0.501 nan 8.280 nan 0.000 0.533 267 A N 4.166 127.066 122.820 0.132 0.000 2.313 267 A HA 0.180 4.502 4.320 0.003 0.000 0.261 267 A C -1.298 176.329 177.584 0.072 0.000 1.090 267 A CA -1.249 50.834 52.037 0.077 0.000 0.807 267 A CB 0.001 19.031 19.000 0.049 0.000 1.055 267 A HN 0.623 nan 8.150 nan 0.000 0.492 268 P HA -0.163 nan 4.420 nan 0.000 0.216 268 P C 0.463 177.768 177.300 0.008 0.000 1.150 268 P CA 1.760 64.869 63.100 0.014 0.000 0.843 268 P CB 0.001 31.704 31.700 0.005 0.000 0.787 269 D N -2.119 118.292 120.400 0.019 0.000 2.328 269 D HA 0.089 4.731 4.640 0.003 0.000 0.226 269 D C 1.408 177.728 176.300 0.032 0.000 1.066 269 D CA 0.537 54.547 54.000 0.016 0.000 0.861 269 D CB -0.884 39.926 40.800 0.016 0.000 0.912 269 D HN 0.243 nan 8.370 nan 0.000 0.521 270 G N 0.466 109.298 108.800 0.053 0.000 2.217 270 G HA2 -0.336 3.626 3.960 0.003 0.000 0.246 270 G HA3 -0.336 3.626 3.960 0.003 0.000 0.246 270 G C 0.299 175.306 174.900 0.178 0.000 0.990 270 G CA 0.117 45.273 45.100 0.092 0.000 0.627 270 G HN 0.608 nan 8.290 nan 0.000 0.522 271 K N 1.060 121.528 120.400 0.115 0.000 2.511 271 K HA 0.314 4.636 4.320 0.003 0.000 0.280 271 K C 0.478 177.137 176.600 0.098 0.000 1.008 271 K CA -0.026 56.318 56.287 0.094 0.000 1.050 271 K CB 0.355 32.886 32.500 0.052 0.000 0.889 271 K HN 0.081 nan 8.250 nan 0.000 0.484 272 V N 7.282 127.231 119.914 0.057 0.000 2.405 272 V HA 0.106 4.228 4.120 0.003 0.000 0.264 272 V C 0.588 176.654 176.094 -0.046 0.000 1.048 272 V CA -0.316 61.953 62.300 -0.051 0.000 0.966 272 V CB 0.202 31.983 31.823 -0.070 0.000 1.015 272 V HN 0.630 nan 8.190 nan 0.000 0.477 273 L N 3.650 124.838 121.223 -0.058 0.000 2.469 273 L HA 0.678 5.020 4.340 0.003 0.000 0.253 273 L C 0.476 177.314 176.870 -0.054 0.000 1.143 273 L CA -0.052 54.763 54.840 -0.041 0.000 0.804 273 L CB 1.185 43.225 42.059 -0.032 0.000 1.214 273 L HN 0.654 nan 8.230 nan 0.000 0.476 274 S N -0.448 115.227 115.700 -0.041 0.000 2.550 274 S HA 0.685 5.157 4.470 0.003 0.000 0.270 274 S C -1.622 172.957 174.600 -0.035 0.000 1.145 274 S CA -0.783 57.391 58.200 -0.043 0.000 0.852 274 S CB 1.682 64.860 63.200 -0.038 0.000 1.119 274 S HN 0.722 nan 8.310 nan 0.000 0.465 275 K N 1.572 121.951 120.400 -0.035 0.000 2.607 275 K HA 0.568 4.890 4.320 0.003 0.000 0.287 275 K C -0.387 176.202 176.600 -0.018 0.000 0.996 275 K CA -1.027 55.245 56.287 -0.026 0.000 0.876 275 K CB 1.030 33.509 32.500 -0.035 0.000 1.496 275 K HN 0.451 nan 8.250 nan 0.000 0.415 276 R N -0.010 120.488 120.500 -0.003 0.000 2.428 276 R HA 0.187 4.529 4.340 0.003 0.000 0.193 276 R C -0.296 176.031 176.300 0.044 0.000 0.852 276 R CA -0.191 55.918 56.100 0.015 0.000 1.055 276 R CB 0.558 30.866 30.300 0.014 0.000 1.343 276 R HN 0.428 nan 8.270 nan 0.000 0.655 277 K N 1.619 122.044 120.400 0.042 0.000 2.350 277 K HA -0.005 4.317 4.320 0.003 0.000 0.279 277 K C 0.565 177.220 176.600 0.091 0.000 1.027 277 K CA 0.009 56.341 56.287 0.075 0.000 0.969 277 K CB 0.729 33.262 32.500 0.056 0.000 0.954 277 K HN -0.001 nan 8.250 nan 0.000 0.474 278 F N 2.847 122.800 119.950 0.006 0.000 2.126 278 F HA -0.207 4.322 4.527 0.002 0.000 0.299 278 F C 1.545 177.348 175.800 0.005 0.000 1.096 278 F CA 1.592 59.596 58.000 0.006 0.000 1.255 278 F CB 0.249 39.255 39.000 0.008 0.000 0.997 278 F HN 0.399 nan 8.300 nan 0.000 0.479 279 M N 0.873 120.516 119.600 0.072 0.000 2.431 279 M HA 0.105 4.587 4.480 0.003 0.000 0.237 279 M C 0.155 176.427 176.300 -0.046 0.000 1.130 279 M CA 0.202 55.493 55.300 -0.015 0.000 1.002 279 M CB -1.335 31.328 32.600 0.105 0.000 1.524 279 M HN 0.263 nan 8.290 nan 0.000 0.482 280 E N 0.378 120.551 120.200 -0.044 0.000 2.283 280 E HA 0.221 4.573 4.350 0.003 0.000 0.271 280 E C -1.004 175.559 176.600 -0.062 0.000 1.031 280 E CA -0.685 55.693 56.400 -0.037 0.000 0.868 280 E CB 1.159 30.850 29.700 -0.014 0.000 1.094 280 E HN -0.016 nan 8.360 nan 0.000 0.401 281 D N 3.507 123.880 120.400 -0.046 0.000 2.389 281 D HA 0.136 4.778 4.640 0.003 0.000 0.247 281 D C -2.025 174.251 176.300 -0.041 0.000 1.128 281 D CA -1.443 52.529 54.000 -0.047 0.000 0.884 281 D CB 0.784 41.564 40.800 -0.033 0.000 1.194 281 D HN 0.333 nan 8.370 nan 0.000 0.441 282 P HA 0.112 nan 4.420 nan 0.000 0.271 282 P C -0.556 176.727 177.300 -0.027 0.000 1.220 282 P CA 0.057 63.134 63.100 -0.039 0.000 0.768 282 P CB 1.091 32.765 31.700 -0.044 0.000 0.848 283 E N 0.000 120.186 120.200 -0.023 0.000 2.725 283 E HA 0.000 4.352 4.350 0.003 0.000 0.291 283 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 283 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440