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 2br6_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDMTVKKLYF IPAGRCMLDH SSVNSALTPG KLLNLPVWCY LLETEEGPIL DATA SEQUENCE VDTGMPESAV NNXXXXXXXX XXXXILPKMT EEDRIVNILK RVGYEPDDLL DATA SEQUENCE YIISSHLHFD HAGGNGAFTN TPIIVQRTEY EAALHREEYM KECILPHLNY DATA SEQUENCE KIIEGDYEVV PGVQLLYTPG HSPGHQSLFI KTEQSGSVLL TIDASYTKEN DATA SEQUENCE FEDEVPFAGF DPELALSSIK RLKEVVKKEK PIIFFGHDIE QEKSCRVFPE DATA SEQUENCE YI 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 0.000 176.299 176.300 -0.001 0.000 1.140 -1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 -1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 0 D N 4.665 125.065 120.400 -0.001 0.000 2.455 0 D HA 0.212 4.850 4.640 -0.003 0.000 0.241 0 D C 0.293 176.591 176.300 -0.004 0.000 1.138 0 D CA 0.385 54.383 54.000 -0.003 0.000 0.877 0 D CB 0.749 41.548 40.800 -0.001 0.000 1.187 0 D HN 0.495 nan 8.370 nan 0.000 0.451 1 M N 1.218 120.814 119.600 -0.007 0.000 2.250 1 M HA 0.035 4.513 4.480 -0.003 0.000 0.325 1 M C 0.906 177.198 176.300 -0.013 0.000 1.084 1 M CA 0.140 55.435 55.300 -0.009 0.000 1.161 1 M CB -0.043 32.552 32.600 -0.009 0.000 1.481 1 M HN 0.361 nan 8.290 nan 0.000 0.449 2 T N -0.792 113.751 114.554 -0.018 0.000 2.902 2 T HA 0.567 4.915 4.350 -0.003 0.000 0.280 2 T C 0.109 174.787 174.700 -0.036 0.000 0.992 2 T CA -1.080 61.003 62.100 -0.029 0.000 1.015 2 T CB 0.990 69.840 68.868 -0.029 0.000 1.044 2 T HN 0.384 nan 8.240 nan 0.000 0.520 3 V N 2.961 122.845 119.914 -0.050 0.000 2.599 3 V HA 0.058 4.176 4.120 -0.003 0.000 0.300 3 V C 1.587 177.640 176.094 -0.069 0.000 1.034 3 V CA 0.003 62.268 62.300 -0.058 0.000 1.115 3 V CB 0.117 31.896 31.823 -0.072 0.000 0.934 3 V HN 0.893 nan 8.190 nan 0.000 0.485 4 K N 3.177 123.528 120.400 -0.081 0.000 2.025 4 K HA 0.014 4.332 4.320 -0.003 0.000 0.207 4 K C 0.224 176.692 176.600 -0.221 0.000 1.049 4 K CA 1.213 57.431 56.287 -0.116 0.000 0.933 4 K CB 0.050 32.485 32.500 -0.109 0.000 0.714 4 K HN 0.558 nan 8.250 nan 0.000 0.438 5 K N 0.698 120.929 120.400 -0.281 0.000 2.513 5 K HA 0.283 4.601 4.320 -0.003 0.000 0.251 5 K C -1.759 174.660 176.600 -0.303 0.000 0.939 5 K CA -0.729 55.257 56.287 -0.502 0.000 0.793 5 K CB 2.255 34.174 32.500 -0.968 0.000 1.241 5 K HN -0.157 nan 8.250 nan 0.000 0.431 6 L N 3.584 124.694 121.223 -0.188 0.000 2.294 6 L HA 0.432 4.770 4.340 -0.003 0.000 0.283 6 L C -1.725 175.167 176.870 0.035 0.000 1.015 6 L CA -0.334 54.467 54.840 -0.066 0.000 0.831 6 L CB 0.342 42.383 42.059 -0.029 0.000 1.217 6 L HN 0.449 nan 8.230 nan 0.000 0.420 7 Y N 4.893 125.328 120.300 0.224 0.000 2.328 7 Y HA 0.503 5.051 4.550 -0.003 0.000 0.337 7 Y C -0.456 175.610 175.900 0.276 0.000 1.008 7 Y CA -0.261 58.044 58.100 0.342 0.000 1.129 7 Y CB 1.102 39.795 38.460 0.388 0.000 1.185 7 Y HN 0.403 nan 8.280 nan 0.000 0.476 8 F N 4.192 124.291 119.950 0.249 0.000 2.411 8 F HA 0.456 4.981 4.527 -0.004 0.000 0.350 8 F C -0.078 175.884 175.800 0.269 0.000 1.114 8 F CA -0.987 57.067 58.000 0.090 0.000 1.135 8 F CB 0.563 39.456 39.000 -0.177 0.000 1.120 8 F HN 0.243 nan 8.300 nan 0.000 0.495 9 I N 5.871 126.637 120.570 0.327 0.000 2.411 9 I HA 0.297 4.465 4.170 -0.003 0.000 0.284 9 I C -2.463 173.784 176.117 0.215 0.000 1.012 9 I CA -2.253 59.194 61.300 0.245 0.000 1.119 9 I CB 1.674 39.684 38.000 0.017 0.000 1.261 9 I HN 0.300 nan 8.210 nan 0.000 0.448 10 P HA 0.046 nan 4.420 nan 0.000 0.264 10 P C -0.208 176.993 177.300 -0.166 0.000 1.193 10 P CA 0.041 63.007 63.100 -0.224 0.000 0.763 10 P CB 0.813 32.407 31.700 -0.177 0.000 0.810 11 A N 3.348 126.025 122.820 -0.238 0.000 2.795 11 A HA 0.628 4.946 4.320 -0.003 0.000 0.282 11 A C 0.704 178.192 177.584 -0.159 0.000 0.964 11 A CA 0.187 52.131 52.037 -0.156 0.000 1.045 11 A CB -0.645 18.277 19.000 -0.130 0.000 1.174 11 A HN 0.748 nan 8.150 nan 0.000 0.493 12 G N 0.250 108.946 108.800 -0.172 0.000 2.627 12 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.214 12 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.214 12 G C -0.524 174.275 174.900 -0.168 0.000 1.331 12 G CA -0.424 44.595 45.100 -0.135 0.000 0.891 12 G HN 0.774 nan 8.290 nan 0.000 0.539 13 R N -1.902 118.530 120.500 -0.112 0.000 2.855 13 R HA 0.729 5.067 4.340 -0.003 0.000 0.266 13 R C -1.228 175.033 176.300 -0.065 0.000 1.034 13 R CA -0.319 55.715 56.100 -0.109 0.000 0.944 13 R CB 1.904 32.151 30.300 -0.088 0.000 1.219 13 R HN 1.021 nan 8.270 nan 0.000 0.474 14 C N 1.943 121.201 119.300 -0.071 0.000 2.551 14 C HA 0.525 4.983 4.460 -0.003 0.000 0.332 14 C C -0.705 174.273 174.990 -0.020 0.000 1.139 14 C CA -0.538 58.468 59.018 -0.020 0.000 1.328 14 C CB 1.151 28.869 27.740 -0.037 0.000 1.903 14 C HN 0.754 nan 8.230 nan 0.000 0.459 15 M N 6.037 125.647 119.600 0.017 0.000 2.233 15 M HA 0.574 5.052 4.480 -0.003 0.000 0.355 15 M C -0.722 175.603 176.300 0.043 0.000 1.191 15 M CA 0.067 55.379 55.300 0.020 0.000 1.101 15 M CB 1.046 33.655 32.600 0.015 0.000 1.592 15 M HN 0.492 nan 8.290 nan 0.000 0.461 16 L N 0.848 122.103 121.223 0.054 0.000 2.415 16 L HA 0.443 4.781 4.340 -0.003 0.000 0.256 16 L C -0.759 176.172 176.870 0.102 0.000 1.010 16 L CA -1.040 53.854 54.840 0.089 0.000 0.826 16 L CB 2.537 44.668 42.059 0.120 0.000 1.405 16 L HN 0.567 nan 8.230 nan 0.000 0.410 17 D N -0.699 119.773 120.400 0.120 0.000 2.414 17 D HA 0.001 4.639 4.640 -0.003 0.000 0.242 17 D C 1.347 177.795 176.300 0.246 0.000 1.129 17 D CA 0.306 54.401 54.000 0.157 0.000 0.885 17 D CB 0.723 41.615 40.800 0.155 0.000 1.198 17 D HN 0.613 nan 8.370 nan 0.000 0.437 18 H N 0.454 119.568 119.070 0.073 0.000 2.518 18 H HA -0.081 4.475 4.556 -0.001 0.000 0.289 18 H C 1.508 176.894 175.328 0.096 0.000 1.051 18 H CA 0.749 56.847 56.048 0.084 0.000 1.280 18 H CB 0.050 29.850 29.762 0.063 0.000 1.380 18 H HN 0.272 nan 8.280 nan 0.000 0.566 19 S N 0.954 116.715 115.700 0.101 0.000 2.507 19 S HA -0.194 4.274 4.470 -0.003 0.000 0.235 19 S C 2.182 176.833 174.600 0.085 0.000 0.988 19 S CA 0.599 58.797 58.200 -0.003 0.000 0.944 19 S CB -0.314 62.900 63.200 0.024 0.000 0.762 19 S HN 0.657 nan 8.310 nan 0.000 0.526 20 S N 2.108 117.910 115.700 0.169 0.000 2.399 20 S HA -0.093 4.375 4.470 -0.003 0.000 0.231 20 S C 1.849 176.613 174.600 0.273 0.000 1.022 20 S CA 0.982 59.332 58.200 0.250 0.000 0.983 20 S CB -0.979 62.436 63.200 0.359 0.000 0.803 20 S HN 0.999 nan 8.310 nan 0.000 0.480 21 V N -1.724 118.337 119.914 0.247 0.000 3.590 21 V HA 0.433 4.551 4.120 -0.003 0.000 0.265 21 V C 0.239 176.405 176.094 0.120 0.000 1.239 21 V CA 0.377 62.810 62.300 0.220 0.000 1.117 21 V CB -0.726 31.235 31.823 0.230 0.000 0.818 21 V HN 0.473 nan 8.190 nan 0.000 0.451 22 N N -0.084 118.662 118.700 0.076 0.000 2.699 22 N HA 0.248 4.986 4.740 -0.003 0.000 0.271 22 N C 0.321 175.825 175.510 -0.009 0.000 1.216 22 N CA 0.398 53.464 53.050 0.027 0.000 0.844 22 N CB 1.579 40.055 38.487 -0.019 0.000 1.462 22 N HN 0.048 nan 8.380 nan 0.000 0.555 23 S N 1.159 116.867 115.700 0.014 0.000 2.493 23 S HA -0.089 4.379 4.470 -0.003 0.000 0.243 23 S C 1.574 176.157 174.600 -0.028 0.000 0.991 23 S CA 1.208 59.403 58.200 -0.008 0.000 0.957 23 S CB 0.059 63.249 63.200 -0.016 0.000 0.756 23 S HN 0.685 nan 8.310 nan 0.000 0.521 24 A N 0.539 123.337 122.820 -0.036 0.000 2.178 24 A HA 0.331 4.649 4.320 -0.003 0.000 0.211 24 A C 0.728 178.274 177.584 -0.062 0.000 1.157 24 A CA 0.012 52.026 52.037 -0.039 0.000 0.780 24 A CB -0.139 18.844 19.000 -0.029 0.000 0.828 24 A HN 0.395 nan 8.150 nan 0.000 0.476 25 L N 1.195 122.344 121.223 -0.124 0.000 2.426 25 L HA 0.139 4.478 4.340 -0.003 0.000 0.271 25 L C 0.138 176.932 176.870 -0.128 0.000 1.169 25 L CA -0.365 54.342 54.840 -0.222 0.000 0.836 25 L CB 0.716 42.416 42.059 -0.598 0.000 1.112 25 L HN 0.028 nan 8.230 nan 0.000 0.465 26 T N 4.156 118.703 114.554 -0.013 0.000 2.817 26 T HA 0.137 4.485 4.350 -0.003 0.000 0.295 26 T C -2.179 172.656 174.700 0.225 0.000 0.958 26 T CA -0.777 61.376 62.100 0.088 0.000 1.157 26 T CB 0.359 69.285 68.868 0.097 0.000 0.898 26 T HN 0.341 nan 8.240 nan 0.000 0.536 27 P HA 0.305 nan 4.420 nan 0.000 0.266 27 P C 0.875 178.259 177.300 0.140 0.000 1.195 27 P CA 0.399 63.606 63.100 0.179 0.000 0.768 27 P CB 0.441 32.199 31.700 0.097 0.000 0.838 28 G N 0.444 109.299 108.800 0.092 0.000 2.276 28 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.177 28 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.177 28 G C -0.364 174.471 174.900 -0.108 0.000 1.017 28 G CA -0.485 44.616 45.100 0.002 0.000 0.750 28 G HN 0.447 nan 8.290 nan 0.000 0.506 29 K N 0.508 120.743 120.400 -0.275 0.000 2.427 29 K HA 0.617 4.935 4.320 -0.003 0.000 0.252 29 K C -0.414 176.023 176.600 -0.273 0.000 0.931 29 K CA -0.618 55.412 56.287 -0.428 0.000 0.793 29 K CB 2.567 34.527 32.500 -0.901 0.000 1.211 29 K HN 0.150 nan 8.250 nan 0.000 0.426 30 L N 3.287 124.432 121.223 -0.130 0.000 2.334 30 L HA 0.497 4.835 4.340 -0.003 0.000 0.277 30 L C -0.144 176.724 176.870 -0.004 0.000 1.075 30 L CA -0.811 54.008 54.840 -0.035 0.000 0.804 30 L CB 0.705 42.753 42.059 -0.019 0.000 1.174 30 L HN 0.308 nan 8.230 nan 0.000 0.438 31 L N 2.995 124.245 121.223 0.046 0.000 2.346 31 L HA 0.443 4.781 4.340 -0.003 0.000 0.274 31 L C -0.347 176.543 176.870 0.034 0.000 1.007 31 L CA -0.621 54.254 54.840 0.057 0.000 0.818 31 L CB 2.000 44.123 42.059 0.106 0.000 1.284 31 L HN 0.531 nan 8.230 nan 0.000 0.424 32 N N 3.882 122.594 118.700 0.021 0.000 2.621 32 N HA 0.399 5.137 4.740 -0.003 0.000 0.237 32 N C -1.192 174.313 175.510 -0.009 0.000 0.997 32 N CA -0.313 52.737 53.050 -0.000 0.000 0.918 32 N CB 0.679 39.164 38.487 -0.004 0.000 1.122 32 N HN 0.483 nan 8.380 nan 0.000 0.510 33 L N 4.117 125.317 121.223 -0.038 0.000 2.334 33 L HA 0.547 4.885 4.340 -0.003 0.000 0.277 33 L C -1.850 174.976 176.870 -0.073 0.000 1.075 33 L CA -1.841 52.970 54.840 -0.047 0.000 0.804 33 L CB 1.550 43.519 42.059 -0.151 0.000 1.174 33 L HN 0.309 nan 8.230 nan 0.000 0.438 34 P HA 0.136 nan 4.420 nan 0.000 0.279 34 P C -0.852 176.317 177.300 -0.218 0.000 1.239 34 P CA -0.235 62.718 63.100 -0.246 0.000 0.789 34 P CB 1.547 33.027 31.700 -0.367 0.000 0.933 35 V N 3.804 123.498 119.914 -0.367 0.000 2.483 35 V HA 0.371 4.489 4.120 -0.003 0.000 0.295 35 V C -0.309 175.503 176.094 -0.469 0.000 1.035 35 V CA -0.257 61.880 62.300 -0.273 0.000 0.896 35 V CB 1.075 32.768 31.823 -0.218 0.000 0.986 35 V HN 0.600 nan 8.190 nan 0.000 0.447 36 W N 3.377 124.561 121.300 -0.193 0.000 2.844 36 W HA 0.694 5.355 4.660 0.002 0.000 0.340 36 W C -0.119 176.136 176.519 -0.440 0.000 1.093 36 W CA -0.605 56.530 57.345 -0.350 0.000 1.212 36 W CB 1.939 31.106 29.460 -0.488 0.000 1.422 36 W HN 0.855 nan 8.180 nan 0.000 0.515 37 C N 0.179 119.354 119.300 -0.208 0.000 2.913 37 C HA 0.856 5.314 4.460 -0.003 0.000 0.322 37 C C -1.378 173.302 174.990 -0.518 0.000 1.292 37 C CA -1.193 57.656 59.018 -0.282 0.000 1.649 37 C CB 0.896 28.590 27.740 -0.077 0.000 2.139 37 C HN 0.676 nan 8.230 nan 0.000 0.475 38 Y N 0.151 120.415 120.300 -0.059 0.000 2.492 38 Y HA 0.712 5.261 4.550 -0.002 0.000 0.346 38 Y C -0.487 175.382 175.900 -0.052 0.000 0.997 38 Y CA -0.892 57.121 58.100 -0.145 0.000 1.025 38 Y CB 1.667 39.921 38.460 -0.343 0.000 1.263 38 Y HN 0.777 nan 8.280 nan 0.000 0.454 39 L N 3.877 125.214 121.223 0.191 0.000 2.333 39 L HA 0.705 5.043 4.340 -0.003 0.000 0.280 39 L C -1.929 175.080 176.870 0.231 0.000 1.004 39 L CA -0.732 54.228 54.840 0.199 0.000 0.820 39 L CB 1.165 43.357 42.059 0.222 0.000 1.247 39 L HN 0.525 nan 8.230 nan 0.000 0.416 40 L N 5.021 126.316 121.223 0.120 0.000 2.319 40 L HA 0.507 4.845 4.340 -0.003 0.000 0.281 40 L C -0.217 176.690 176.870 0.063 0.000 1.005 40 L CA -0.248 54.626 54.840 0.057 0.000 0.828 40 L CB 1.524 43.581 42.059 -0.003 0.000 1.227 40 L HN 0.502 nan 8.230 nan 0.000 0.415 41 E N 2.578 122.812 120.200 0.057 0.000 2.152 41 E HA 0.421 4.770 4.350 -0.003 0.000 0.285 41 E C 0.050 176.646 176.600 -0.006 0.000 1.043 41 E CA -0.093 56.338 56.400 0.051 0.000 0.839 41 E CB 1.417 31.154 29.700 0.063 0.000 1.069 41 E HN 0.635 nan 8.360 nan 0.000 0.399 42 T N -1.185 113.369 114.554 -0.000 0.000 2.907 42 T HA 0.213 4.561 4.350 -0.003 0.000 0.290 42 T C 1.078 175.776 174.700 -0.004 0.000 1.066 42 T CA -0.810 61.286 62.100 -0.007 0.000 1.012 42 T CB 1.988 70.857 68.868 0.002 0.000 1.184 42 T HN 0.428 nan 8.240 nan 0.000 0.522 43 E N 0.371 120.569 120.200 -0.005 0.000 2.097 43 E HA -0.240 4.108 4.350 -0.003 0.000 0.196 43 E C 1.572 178.170 176.600 -0.003 0.000 1.000 43 E CA 1.854 58.252 56.400 -0.003 0.000 0.804 43 E CB -0.057 29.642 29.700 -0.003 0.000 0.740 43 E HN 0.811 nan 8.360 nan 0.000 0.454 44 E N -0.685 119.514 120.200 -0.002 0.000 2.358 44 E HA 0.121 4.469 4.350 -0.003 0.000 0.195 44 E C 0.530 177.108 176.600 -0.036 0.000 1.010 44 E CA 0.337 56.730 56.400 -0.012 0.000 0.856 44 E CB 0.677 30.380 29.700 0.004 0.000 0.795 44 E HN 0.345 nan 8.360 nan 0.000 0.504 45 G N 1.092 109.873 108.800 -0.033 0.000 2.369 45 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.307 45 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.307 45 G C -3.131 171.721 174.900 -0.079 0.000 1.327 45 G CA -1.183 43.878 45.100 -0.066 0.000 0.963 45 G HN -0.202 nan 8.290 nan 0.000 0.590 46 P HA 0.586 nan 4.420 nan 0.000 0.279 46 P C -0.513 176.698 177.300 -0.147 0.000 1.239 46 P CA -0.120 62.870 63.100 -0.183 0.000 0.789 46 P CB 1.163 32.553 31.700 -0.517 0.000 0.933 47 I N 2.974 123.508 120.570 -0.061 0.000 2.498 47 I HA 0.310 4.478 4.170 -0.003 0.000 0.290 47 I C -0.250 175.845 176.117 -0.036 0.000 1.032 47 I CA -1.119 60.166 61.300 -0.026 0.000 1.073 47 I CB 2.130 40.156 38.000 0.043 0.000 1.251 47 I HN 0.161 nan 8.210 nan 0.000 0.426 48 L N 7.955 129.127 121.223 -0.085 0.000 2.296 48 L HA 0.535 4.873 4.340 -0.003 0.000 0.286 48 L C -0.752 176.084 176.870 -0.056 0.000 1.023 48 L CA -0.354 54.436 54.840 -0.084 0.000 0.812 48 L CB 1.624 43.564 42.059 -0.199 0.000 1.223 48 L HN 0.299 nan 8.230 nan 0.000 0.421 49 V N 5.375 125.305 119.914 0.028 0.000 2.333 49 V HA 0.487 4.605 4.120 -0.003 0.000 0.274 49 V C -0.696 175.476 176.094 0.131 0.000 1.028 49 V CA -0.545 61.803 62.300 0.081 0.000 0.851 49 V CB 0.512 32.406 31.823 0.117 0.000 1.000 49 V HN 0.933 nan 8.190 nan 0.000 0.456 50 D N 3.073 123.529 120.400 0.093 0.000 10.890 50 D HA -0.155 4.483 4.640 -0.003 0.000 0.359 50 D C 0.569 176.900 176.300 0.052 0.000 3.118 50 D CA 1.321 55.388 54.000 0.111 0.000 2.613 50 D CB -0.195 40.728 40.800 0.206 0.000 1.178 50 D HN 0.905 nan 8.370 nan 0.000 0.941 51 T N -1.551 113.045 114.554 0.069 0.000 3.332 51 T HA 0.556 4.904 4.350 -0.003 0.000 0.304 51 T C 0.897 175.640 174.700 0.071 0.000 0.971 51 T CA 0.896 63.059 62.100 0.105 0.000 0.954 51 T CB 0.355 69.347 68.868 0.208 0.000 1.175 51 T HN 1.633 nan 8.240 nan 0.000 0.519 52 G N 2.259 111.058 108.800 -0.002 0.000 2.645 52 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.239 52 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.239 52 G C -0.366 174.519 174.900 -0.026 0.000 1.331 52 G CA -0.219 44.852 45.100 -0.048 0.000 0.890 52 G HN 0.612 nan 8.290 nan 0.000 0.572 53 M N 1.530 121.123 119.600 -0.012 0.000 2.368 53 M HA 0.410 4.888 4.480 -0.003 0.000 0.311 53 M C -2.004 174.361 176.300 0.109 0.000 1.168 53 M CA -1.526 53.813 55.300 0.065 0.000 1.044 53 M CB 1.312 33.967 32.600 0.092 0.000 1.506 53 M HN 0.353 nan 8.290 nan 0.000 0.475 54 P HA 0.000 nan 4.420 nan 0.000 0.271 54 P C -0.128 177.218 177.300 0.077 0.000 1.218 54 P CA -0.051 63.120 63.100 0.119 0.000 0.780 54 P CB 0.217 31.997 31.700 0.134 0.000 0.901 55 E N 1.012 121.241 120.200 0.048 0.000 2.265 55 E HA -0.171 4.177 4.350 -0.003 0.000 0.196 55 E C 1.107 177.721 176.600 0.023 0.000 0.996 55 E CA 1.482 57.898 56.400 0.028 0.000 0.832 55 E CB -0.527 29.180 29.700 0.013 0.000 0.756 55 E HN 0.431 nan 8.360 nan 0.000 0.491 56 S N 0.644 116.360 115.700 0.027 0.000 2.507 56 S HA 0.075 4.543 4.470 -0.003 0.000 0.235 56 S C 2.020 176.625 174.600 0.009 0.000 0.988 56 S CA 0.562 58.770 58.200 0.013 0.000 0.944 56 S CB 0.096 63.301 63.200 0.008 0.000 0.762 56 S HN 0.414 nan 8.310 nan 0.000 0.526 57 A N 1.015 123.853 122.820 0.029 0.000 2.178 57 A HA 0.446 4.764 4.320 -0.003 0.000 0.211 57 A C 0.857 178.455 177.584 0.024 0.000 1.157 57 A CA -0.067 51.989 52.037 0.032 0.000 0.780 57 A CB -0.335 18.721 19.000 0.093 0.000 0.828 57 A HN 0.381 nan 8.150 nan 0.000 0.476 58 V N 2.295 122.220 119.914 0.018 0.000 2.493 58 V HA -0.025 4.093 4.120 -0.003 0.000 0.292 58 V C 1.084 177.179 176.094 0.002 0.000 1.016 58 V CA 0.683 62.989 62.300 0.009 0.000 1.097 58 V CB -0.587 31.239 31.823 0.005 0.000 0.947 58 V HN 0.817 nan 8.190 nan 0.000 0.479 59 N N 2.973 121.674 118.700 0.000 0.000 2.727 59 N HA -0.215 4.523 4.740 -0.003 0.000 0.249 59 N C -0.154 175.352 175.510 -0.005 0.000 1.048 59 N CA 0.598 53.646 53.050 -0.003 0.000 0.714 59 N CB -0.345 38.139 38.487 -0.004 0.000 0.959 59 N HN 0.840 nan 8.380 nan 0.000 0.544 74 L N 7.537 128.778 121.223 0.030 0.000 2.353 74 L HA 0.548 4.886 4.340 -0.003 0.000 0.270 74 L C -2.376 174.522 176.870 0.047 0.000 1.003 74 L CA -1.931 52.917 54.840 0.014 0.000 0.862 74 L CB 0.780 42.843 42.059 0.007 0.000 1.221 74 L HN 0.201 nan 8.230 nan 0.000 0.430 75 P HA 0.125 nan 4.420 nan 0.000 0.268 75 P C -0.537 176.791 177.300 0.046 0.000 1.204 75 P CA -0.097 63.069 63.100 0.111 0.000 0.768 75 P CB 0.562 32.347 31.700 0.141 0.000 0.842 76 K N 3.751 124.168 120.400 0.029 0.000 2.478 76 K HA 0.426 4.745 4.320 -0.003 0.000 0.236 76 K C -0.497 176.098 176.600 -0.007 0.000 1.021 76 K CA -0.104 56.184 56.287 0.002 0.000 1.010 76 K CB 1.100 33.592 32.500 -0.012 0.000 1.331 76 K HN 0.564 nan 8.250 nan 0.000 0.470 77 M N 1.837 121.438 119.600 0.001 0.000 2.327 77 M HA 0.270 4.748 4.480 -0.003 0.000 0.298 77 M C -0.615 175.681 176.300 -0.006 0.000 1.065 77 M CA -0.351 54.947 55.300 -0.003 0.000 0.916 77 M CB 2.152 34.763 32.600 0.018 0.000 1.630 77 M HN 0.515 nan 8.290 nan 0.000 0.442 78 T N -0.546 114.000 114.554 -0.013 0.000 2.949 78 T HA 0.432 4.780 4.350 -0.003 0.000 0.287 78 T C 0.792 175.485 174.700 -0.011 0.000 1.034 78 T CA -0.711 61.382 62.100 -0.011 0.000 1.018 78 T CB 1.442 70.301 68.868 -0.014 0.000 1.135 78 T HN 0.679 nan 8.240 nan 0.000 0.532 79 E N 0.584 120.778 120.200 -0.010 0.000 2.147 79 E HA -0.191 4.157 4.350 -0.003 0.000 0.199 79 E C 1.949 178.540 176.600 -0.015 0.000 1.005 79 E CA 1.506 57.899 56.400 -0.011 0.000 0.810 79 E CB -0.116 29.578 29.700 -0.010 0.000 0.736 79 E HN 0.668 nan 8.360 nan 0.000 0.460 80 E N 0.682 120.872 120.200 -0.016 0.000 2.209 80 E HA -0.160 4.188 4.350 -0.003 0.000 0.196 80 E C 1.354 177.938 176.600 -0.026 0.000 0.993 80 E CA 0.795 57.183 56.400 -0.019 0.000 0.819 80 E CB -0.202 29.489 29.700 -0.015 0.000 0.745 80 E HN 0.368 nan 8.360 nan 0.000 0.477 81 D N 0.569 120.952 120.400 -0.028 0.000 2.355 81 D HA -0.008 4.630 4.640 -0.003 0.000 0.218 81 D C 0.412 176.696 176.300 -0.026 0.000 1.004 81 D CA 0.105 54.083 54.000 -0.036 0.000 0.880 81 D CB 0.062 40.836 40.800 -0.042 0.000 0.911 81 D HN 0.071 nan 8.370 nan 0.000 0.528 82 R N 0.863 121.353 120.500 -0.018 0.000 2.570 82 R HA 0.022 4.360 4.340 -0.003 0.000 0.277 82 R C 1.360 177.654 176.300 -0.011 0.000 1.039 82 R CA -0.379 55.715 56.100 -0.010 0.000 1.065 82 R CB 0.847 31.139 30.300 -0.014 0.000 0.964 82 R HN -0.053 nan 8.270 nan 0.000 0.428 83 I N 4.705 125.280 120.570 0.008 0.000 2.315 83 I HA -0.265 3.903 4.170 -0.003 0.000 0.251 83 I C 1.961 178.082 176.117 0.006 0.000 1.125 83 I CA 1.489 62.810 61.300 0.036 0.000 1.392 83 I CB 0.004 38.081 38.000 0.127 0.000 1.065 83 I HN 0.649 nan 8.210 nan 0.000 0.424 84 V N -1.513 118.377 119.914 -0.040 0.000 2.719 84 V HA -0.082 4.036 4.120 -0.003 0.000 0.252 84 V C 2.135 178.204 176.094 -0.041 0.000 1.065 84 V CA 1.717 63.980 62.300 -0.062 0.000 1.086 84 V CB -1.136 30.631 31.823 -0.094 0.000 0.700 84 V HN 0.364 nan 8.190 nan 0.000 0.467 85 N N 1.033 119.712 118.700 -0.036 0.000 2.216 85 N HA 0.088 4.827 4.740 -0.003 0.000 0.183 85 N C 1.811 177.292 175.510 -0.048 0.000 1.017 85 N CA 1.874 54.903 53.050 -0.035 0.000 0.861 85 N CB -0.289 38.181 38.487 -0.028 0.000 0.986 85 N HN 0.523 nan 8.380 nan 0.000 0.428 86 I N 1.240 121.779 120.570 -0.053 0.000 2.163 86 I HA -0.269 3.899 4.170 -0.003 0.000 0.243 86 I C 2.100 178.152 176.117 -0.108 0.000 1.085 86 I CA 0.940 62.184 61.300 -0.093 0.000 1.347 86 I CB -0.263 37.693 38.000 -0.074 0.000 1.044 86 I HN 0.051 nan 8.210 nan 0.000 0.408 87 L N 0.350 121.552 121.223 -0.035 0.000 2.012 87 L HA -0.269 4.069 4.340 -0.003 0.000 0.210 87 L C 2.580 179.432 176.870 -0.031 0.000 1.073 87 L CA 1.658 56.502 54.840 0.007 0.000 0.748 87 L CB -0.580 41.507 42.059 0.047 0.000 0.891 87 L HN 0.175 nan 8.230 nan 0.000 0.431 88 K N -0.393 119.983 120.400 -0.041 0.000 2.063 88 K HA -0.174 4.144 4.320 -0.003 0.000 0.208 88 K C 2.254 178.819 176.600 -0.059 0.000 1.048 88 K CA 1.380 57.642 56.287 -0.042 0.000 0.928 88 K CB -0.128 32.353 32.500 -0.031 0.000 0.713 88 K HN 0.261 nan 8.250 nan 0.000 0.442 89 R N 0.427 120.878 120.500 -0.081 0.000 2.115 89 R HA -0.074 4.264 4.340 -0.003 0.000 0.226 89 R C 2.321 178.540 176.300 -0.135 0.000 1.100 89 R CA 1.407 57.467 56.100 -0.067 0.000 0.980 89 R CB -0.256 30.009 30.300 -0.058 0.000 0.875 89 R HN 0.199 nan 8.270 nan 0.000 0.445 90 V N -2.640 117.068 119.914 -0.343 0.000 3.306 90 V HA 0.277 4.395 4.120 -0.003 0.000 0.264 90 V C 1.121 177.035 176.094 -0.299 0.000 1.149 90 V CA 1.049 63.084 62.300 -0.441 0.000 1.143 90 V CB -0.140 31.358 31.823 -0.541 0.000 0.767 90 V HN 0.451 nan 8.190 nan 0.000 0.476 91 G N -1.008 107.653 108.800 -0.232 0.000 2.132 91 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.228 91 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.228 91 G C -0.467 174.216 174.900 -0.362 0.000 1.000 91 G CA 0.257 45.194 45.100 -0.273 0.000 0.693 91 G HN 0.633 nan 8.290 nan 0.000 0.515 92 Y N 0.309 120.596 120.300 -0.021 0.000 2.485 92 Y HA 0.613 5.161 4.550 -0.004 0.000 0.345 92 Y C 0.604 176.505 175.900 0.001 0.000 0.998 92 Y CA -1.409 56.691 58.100 -0.001 0.000 1.059 92 Y CB 1.299 39.766 38.460 0.011 0.000 1.234 92 Y HN 0.242 nan 8.280 nan 0.000 0.461 93 E N 3.644 123.964 120.200 0.200 0.000 2.283 93 E HA 0.219 4.567 4.350 -0.003 0.000 0.267 93 E C -1.867 174.800 176.600 0.111 0.000 1.045 93 E CA -1.836 54.622 56.400 0.098 0.000 0.884 93 E CB 0.873 30.607 29.700 0.056 0.000 1.106 93 E HN 0.346 nan 8.360 nan 0.000 0.408 94 P HA -0.214 nan 4.420 nan 0.000 0.216 94 P C 0.366 177.767 177.300 0.169 0.000 1.154 94 P CA 1.347 64.509 63.100 0.103 0.000 0.865 94 P CB 0.183 31.757 31.700 -0.211 0.000 0.789 95 D N -1.344 119.095 120.400 0.066 0.000 2.350 95 D HA -0.105 4.533 4.640 -0.003 0.000 0.216 95 D C 1.271 177.575 176.300 0.007 0.000 0.968 95 D CA 0.787 54.808 54.000 0.036 0.000 0.894 95 D CB -0.641 40.166 40.800 0.011 0.000 0.909 95 D HN 0.192 nan 8.370 nan 0.000 0.520 96 D N -0.180 120.228 120.400 0.013 0.000 2.269 96 D HA -0.059 4.579 4.640 -0.003 0.000 0.208 96 D C 0.659 176.846 176.300 -0.187 0.000 0.963 96 D CA 0.235 54.202 54.000 -0.055 0.000 0.864 96 D CB 0.239 41.048 40.800 0.014 0.000 0.936 96 D HN 0.155 nan 8.370 nan 0.000 0.505 97 L N 1.699 122.835 121.223 -0.145 0.000 2.410 97 L HA 0.019 4.357 4.340 -0.003 0.000 0.273 97 L C 1.604 178.356 176.870 -0.196 0.000 1.152 97 L CA 0.091 54.810 54.840 -0.202 0.000 0.855 97 L CB 1.025 42.997 42.059 -0.145 0.000 1.129 97 L HN -0.007 nan 8.230 nan 0.000 0.463 98 L N 5.433 126.516 121.223 -0.232 0.000 2.027 98 L HA -0.030 4.308 4.340 -0.003 0.000 0.206 98 L C -0.316 176.235 176.870 -0.530 0.000 1.074 98 L CA 1.689 56.321 54.840 -0.346 0.000 0.745 98 L CB 0.011 41.903 42.059 -0.278 0.000 0.898 98 L HN 0.485 nan 8.230 nan 0.000 0.433 99 Y N -1.352 118.886 120.300 -0.104 0.000 2.562 99 Y HA 0.500 5.048 4.550 -0.004 0.000 0.345 99 Y C -0.359 175.436 175.900 -0.174 0.000 1.045 99 Y CA -1.666 56.371 58.100 -0.104 0.000 1.028 99 Y CB 1.346 39.770 38.460 -0.059 0.000 1.297 99 Y HN -0.322 nan 8.280 nan 0.000 0.463 100 I N 3.933 124.493 120.570 -0.018 0.000 2.392 100 I HA 0.391 4.559 4.170 -0.003 0.000 0.295 100 I C -0.316 175.775 176.117 -0.042 0.000 0.985 100 I CA -0.822 60.384 61.300 -0.157 0.000 1.221 100 I CB 1.213 39.018 38.000 -0.325 0.000 1.366 100 I HN 0.498 nan 8.210 nan 0.000 0.467 101 I N 4.369 124.913 120.570 -0.044 0.000 2.362 101 I HA 0.212 4.380 4.170 -0.003 0.000 0.289 101 I C 0.118 176.242 176.117 0.012 0.000 0.994 101 I CA -0.208 61.081 61.300 -0.018 0.000 1.158 101 I CB 1.506 39.492 38.000 -0.022 0.000 1.315 101 I HN 0.454 nan 8.210 nan 0.000 0.451 102 S N 3.580 119.300 115.700 0.034 0.000 2.404 102 S HA 0.085 4.553 4.470 -0.003 0.000 0.309 102 S C 1.234 175.872 174.600 0.064 0.000 1.076 102 S CA -0.608 57.638 58.200 0.077 0.000 1.095 102 S CB 1.258 64.524 63.200 0.111 0.000 0.972 102 S HN 0.842 nan 8.310 nan 0.000 0.484 103 S N 2.496 118.243 115.700 0.079 0.000 2.374 103 S HA -0.149 4.319 4.470 -0.003 0.000 0.227 103 S C 0.718 175.326 174.600 0.014 0.000 1.037 103 S CA 1.200 59.385 58.200 -0.025 0.000 1.024 103 S CB -0.556 62.659 63.200 0.026 0.000 0.861 103 S HN 0.928 nan 8.310 nan 0.000 0.456 104 H N -1.522 117.495 119.070 -0.089 0.000 2.887 104 H HA 0.404 4.958 4.556 -0.003 0.000 0.290 104 H C -0.855 174.544 175.328 0.118 0.000 1.429 104 H CA -1.191 54.847 56.048 -0.017 0.000 1.137 104 H CB 0.204 29.934 29.762 -0.054 0.000 1.824 104 H HN 0.141 nan 8.280 nan 0.000 0.520 105 L N 0.810 122.140 121.223 0.178 0.000 2.872 105 L HA 0.247 4.585 4.340 -0.003 0.000 0.245 105 L C 0.488 177.608 176.870 0.417 0.000 1.211 105 L CA -0.222 54.782 54.840 0.273 0.000 1.013 105 L CB -0.606 41.598 42.059 0.243 0.000 1.326 105 L HN 0.425 nan 8.230 nan 0.000 0.525 106 H N -0.314 118.781 119.070 0.041 0.000 2.852 106 H HA -0.076 4.478 4.556 -0.003 0.000 0.362 106 H C 1.236 176.614 175.328 0.083 0.000 1.122 106 H CA -0.069 55.995 56.048 0.028 0.000 1.419 106 H CB 0.908 30.692 29.762 0.036 0.000 1.401 106 H HN 0.248 nan 8.280 nan 0.000 0.609 107 F N 1.171 121.231 119.950 0.184 0.000 2.250 107 F HA -0.183 4.341 4.527 -0.005 0.000 0.301 107 F C 1.600 177.467 175.800 0.112 0.000 1.077 107 F CA 0.871 58.945 58.000 0.123 0.000 1.348 107 F CB -0.116 38.918 39.000 0.058 0.000 1.040 107 F HN 0.487 nan 8.300 nan 0.000 0.509 108 D N -1.385 118.494 120.400 -0.869 0.000 2.340 108 D HA -0.106 4.532 4.640 -0.003 0.000 0.220 108 D C 1.203 177.210 176.300 -0.488 0.000 1.039 108 D CA 0.657 54.221 54.000 -0.727 0.000 0.866 108 D CB -0.941 39.351 40.800 -0.846 0.000 0.913 108 D HN 0.553 nan 8.370 nan 0.000 0.523 109 H N -0.494 118.498 119.070 -0.130 0.000 3.205 109 H HA 0.443 4.997 4.556 -0.002 0.000 0.252 109 H C 0.790 176.125 175.328 0.011 0.000 1.015 109 H CA 0.567 56.587 56.048 -0.047 0.000 1.192 109 H CB 1.185 30.868 29.762 -0.130 0.000 1.474 109 H HN 0.246 nan 8.280 nan 0.000 0.484 110 A N 0.598 123.503 122.820 0.142 0.000 2.603 110 A HA 0.343 4.661 4.320 -0.003 0.000 0.277 110 A C 2.052 179.737 177.584 0.168 0.000 1.158 110 A CA 0.492 52.627 52.037 0.164 0.000 0.962 110 A CB -0.094 19.020 19.000 0.190 0.000 1.189 110 A HN 0.292 nan 8.150 nan 0.000 0.552 111 G N 0.119 109.006 108.800 0.144 0.000 2.471 111 G HA2 0.103 4.061 3.960 -0.003 0.000 0.219 111 G HA3 0.103 4.061 3.960 -0.003 0.000 0.219 111 G C 1.202 176.180 174.900 0.129 0.000 1.125 111 G CA 1.200 46.391 45.100 0.152 0.000 0.775 111 G HN 0.706 nan 8.290 nan 0.000 0.548 112 G N 0.098 108.980 108.800 0.136 0.000 3.141 112 G HA2 0.010 3.968 3.960 -0.003 0.000 0.218 112 G HA3 0.010 3.968 3.960 -0.003 0.000 0.218 112 G C 1.336 176.374 174.900 0.229 0.000 1.170 112 G CA 0.067 45.258 45.100 0.151 0.000 0.769 112 G HN 0.269 nan 8.290 nan 0.000 0.546 113 N N 1.381 120.218 118.700 0.228 0.000 2.205 113 N HA -0.083 4.655 4.740 -0.003 0.000 0.186 113 N C 2.351 177.995 175.510 0.224 0.000 1.015 113 N CA 1.228 54.447 53.050 0.281 0.000 0.862 113 N CB -0.333 38.283 38.487 0.214 0.000 0.986 113 N HN 0.276 nan 8.380 nan 0.000 0.429 114 G N -0.101 108.766 108.800 0.112 0.000 2.498 114 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.219 114 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.219 114 G C 1.472 176.341 174.900 -0.052 0.000 1.119 114 G CA 0.813 45.936 45.100 0.038 0.000 0.766 114 G HN 0.413 nan 8.290 nan 0.000 0.552 115 A N 0.036 122.756 122.820 -0.166 0.000 2.067 115 A HA 0.301 4.620 4.320 -0.003 0.000 0.219 115 A C 0.454 177.667 177.584 -0.618 0.000 1.158 115 A CA 0.260 52.014 52.037 -0.471 0.000 0.661 115 A CB -0.230 18.320 19.000 -0.751 0.000 0.801 115 A HN 0.235 nan 8.150 nan 0.000 0.452 116 F N 0.326 120.260 119.950 -0.026 0.000 2.311 116 F HA 0.312 4.837 4.527 -0.004 0.000 0.371 116 F C 1.388 177.151 175.800 -0.062 0.000 1.083 116 F CA 0.088 58.063 58.000 -0.041 0.000 1.113 116 F CB 1.100 40.076 39.000 -0.040 0.000 1.349 116 F HN 0.093 nan 8.300 nan 0.000 0.470 117 T N -3.063 111.517 114.554 0.043 0.000 3.040 117 T HA 0.114 4.462 4.350 -0.003 0.000 0.250 117 T C 1.068 175.769 174.700 0.001 0.000 1.058 117 T CA 0.224 62.328 62.100 0.005 0.000 0.988 117 T CB 0.072 68.933 68.868 -0.012 0.000 0.993 117 T HN 0.308 nan 8.240 nan 0.000 0.519 118 N N 0.948 119.659 118.700 0.018 0.000 2.516 118 N HA 0.102 4.840 4.740 -0.003 0.000 0.197 118 N C 0.095 175.600 175.510 -0.008 0.000 1.064 118 N CA 0.396 53.446 53.050 -0.001 0.000 0.866 118 N CB 0.206 38.690 38.487 -0.005 0.000 1.255 118 N HN 0.294 nan 8.380 nan 0.000 0.447 119 T N 4.300 118.866 114.554 0.020 0.000 2.902 119 T HA 0.153 4.501 4.350 -0.003 0.000 0.301 119 T C -2.510 172.180 174.700 -0.018 0.000 1.012 119 T CA -0.629 61.462 62.100 -0.016 0.000 1.151 119 T CB 1.102 69.975 68.868 0.009 0.000 0.946 119 T HN 0.028 nan 8.240 nan 0.000 0.542 120 P HA 0.202 nan 4.420 nan 0.000 0.267 120 P C -0.500 176.849 177.300 0.081 0.000 1.205 120 P CA -0.054 63.082 63.100 0.061 0.000 0.765 120 P CB 0.226 32.038 31.700 0.186 0.000 0.828 121 I N 4.706 125.283 120.570 0.011 0.000 2.307 121 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 121 I C 0.431 176.581 176.117 0.054 0.000 1.021 121 I CA -0.564 60.745 61.300 0.016 0.000 1.224 121 I CB 0.519 38.503 38.000 -0.028 0.000 1.376 121 I HN 0.148 nan 8.210 nan 0.000 0.470 122 I N 7.334 127.910 120.570 0.010 0.000 2.379 122 I HA 0.268 4.437 4.170 -0.003 0.000 0.290 122 I C -0.160 175.937 176.117 -0.034 0.000 1.063 122 I CA -0.079 61.180 61.300 -0.069 0.000 1.351 122 I CB 1.023 38.926 38.000 -0.161 0.000 1.410 122 I HN 0.306 nan 8.210 nan 0.000 0.505 123 V N 6.544 126.428 119.914 -0.050 0.000 3.012 123 V HA 0.319 4.437 4.120 -0.003 0.000 0.307 123 V C -0.631 175.420 176.094 -0.072 0.000 1.166 123 V CA -0.633 61.658 62.300 -0.015 0.000 0.974 123 V CB 2.386 34.247 31.823 0.063 0.000 1.040 123 V HN 0.603 nan 8.190 nan 0.000 0.428 124 Q N 3.470 123.253 119.800 -0.028 0.000 2.332 124 Q HA 0.217 4.555 4.340 -0.003 0.000 0.263 124 Q C 1.020 176.997 176.000 -0.037 0.000 0.979 124 Q CA 0.183 55.954 55.803 -0.053 0.000 0.885 124 Q CB 0.973 29.746 28.738 0.058 0.000 1.218 124 Q HN 0.789 nan 8.270 nan 0.000 0.405 125 R N 1.564 122.013 120.500 -0.086 0.000 2.103 125 R HA -0.200 4.139 4.340 -0.003 0.000 0.242 125 R C 1.879 178.196 176.300 0.028 0.000 1.142 125 R CA 2.421 58.503 56.100 -0.030 0.000 0.960 125 R CB -0.145 30.116 30.300 -0.065 0.000 0.858 125 R HN 0.842 nan 8.270 nan 0.000 0.439 126 T N -1.976 112.589 114.554 0.019 0.000 2.915 126 T HA -0.111 4.237 4.350 -0.003 0.000 0.269 126 T C 1.666 176.371 174.700 0.008 0.000 1.071 126 T CA 1.294 63.420 62.100 0.044 0.000 1.132 126 T CB -0.131 68.812 68.868 0.124 0.000 0.878 126 T HN 0.288 nan 8.240 nan 0.000 0.479 127 E N 0.580 120.798 120.200 0.030 0.000 2.046 127 E HA -0.066 4.282 4.350 -0.003 0.000 0.190 127 E C 1.858 178.376 176.600 -0.137 0.000 0.982 127 E CA 0.847 57.231 56.400 -0.026 0.000 0.800 127 E CB -0.654 29.080 29.700 0.056 0.000 0.756 127 E HN 0.649 nan 8.360 nan 0.000 0.449 128 Y N 1.520 121.698 120.300 -0.203 0.000 2.097 128 Y HA -0.176 4.372 4.550 -0.003 0.000 0.282 128 Y C 1.876 177.612 175.900 -0.273 0.000 1.152 128 Y CA 2.369 60.295 58.100 -0.289 0.000 1.136 128 Y CB -0.187 38.091 38.460 -0.303 0.000 0.975 128 Y HN 0.103 nan 8.280 nan 0.000 0.498 129 E N 0.036 120.126 120.200 -0.183 0.000 2.110 129 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 129 E C 2.362 178.860 176.600 -0.170 0.000 0.988 129 E CA 0.898 57.188 56.400 -0.184 0.000 0.804 129 E CB -0.341 29.356 29.700 -0.005 0.000 0.745 129 E HN 0.599 nan 8.360 nan 0.000 0.458 130 A N 1.582 124.275 122.820 -0.211 0.000 1.902 130 A HA -0.101 4.218 4.320 -0.003 0.000 0.217 130 A C 2.394 179.699 177.584 -0.464 0.000 1.181 130 A CA 1.631 53.524 52.037 -0.241 0.000 0.623 130 A CB -0.541 18.312 19.000 -0.245 0.000 0.818 130 A HN 0.286 nan 8.150 nan 0.000 0.443 131 A N -0.518 121.811 122.820 -0.817 0.000 2.067 131 A HA 0.085 4.403 4.320 -0.003 0.000 0.219 131 A C 1.984 179.251 177.584 -0.529 0.000 1.158 131 A CA 1.160 52.574 52.037 -1.038 0.000 0.661 131 A CB -0.511 17.922 19.000 -0.944 0.000 0.801 131 A HN 0.473 nan 8.150 nan 0.000 0.452 132 L N -1.579 119.305 121.223 -0.565 0.000 2.376 132 L HA -0.064 4.274 4.340 -0.003 0.000 0.219 132 L C 2.013 178.449 176.870 -0.723 0.000 1.133 132 L CA 0.759 55.213 54.840 -0.642 0.000 0.816 132 L CB -0.276 41.317 42.059 -0.777 0.000 0.933 132 L HN 0.508 nan 8.230 nan 0.000 0.449 133 H N -1.970 117.007 119.070 -0.154 0.000 3.207 133 H HA 0.269 4.823 4.556 -0.003 0.000 0.237 133 H C 0.523 175.858 175.328 0.011 0.000 0.959 133 H CA -0.291 55.719 56.048 -0.063 0.000 1.091 133 H CB 0.749 30.473 29.762 -0.063 0.000 1.447 133 H HN 0.145 nan 8.280 nan 0.000 0.477 134 R N 1.952 122.548 120.500 0.160 0.000 2.438 134 R HA 0.036 4.374 4.340 -0.003 0.000 0.287 134 R C 1.078 177.521 176.300 0.239 0.000 1.077 134 R CA 0.033 56.272 56.100 0.231 0.000 1.034 134 R CB 1.474 31.965 30.300 0.319 0.000 0.993 134 R HN 0.375 nan 8.270 nan 0.000 0.459 135 E N 2.420 122.711 120.200 0.152 0.000 2.153 135 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 135 E C 1.304 177.945 176.600 0.067 0.000 0.988 135 E CA 1.278 57.735 56.400 0.095 0.000 0.811 135 E CB 0.292 30.029 29.700 0.063 0.000 0.746 135 E HN 0.587 nan 8.360 nan 0.000 0.466 136 E N -0.014 120.203 120.200 0.029 0.000 2.409 136 E HA -0.174 4.174 4.350 -0.003 0.000 0.198 136 E C -0.364 176.133 176.600 -0.172 0.000 1.024 136 E CA 0.494 56.826 56.400 -0.113 0.000 0.861 136 E CB -0.275 29.297 29.700 -0.213 0.000 0.788 136 E HN 0.335 nan 8.360 nan 0.000 0.521 137 Y N 1.196 121.535 120.300 0.065 0.000 2.350 137 Y HA 0.290 4.839 4.550 -0.002 0.000 0.340 137 Y C 0.884 176.816 175.900 0.053 0.000 1.006 137 Y CA -0.521 57.628 58.100 0.083 0.000 1.166 137 Y CB 0.916 39.409 38.460 0.055 0.000 1.168 137 Y HN -0.149 nan 8.280 nan 0.000 0.502 138 M N 2.797 122.516 119.600 0.198 0.000 2.242 138 M HA 0.113 4.591 4.480 -0.003 0.000 0.344 138 M C 1.488 177.866 176.300 0.130 0.000 1.140 138 M CA -0.419 54.957 55.300 0.126 0.000 1.160 138 M CB 1.123 33.790 32.600 0.112 0.000 1.491 138 M HN 0.555 nan 8.290 nan 0.000 0.459 139 K N 2.020 122.468 120.400 0.079 0.000 2.103 139 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 139 K C 1.201 177.849 176.600 0.080 0.000 1.048 139 K CA 1.919 58.242 56.287 0.060 0.000 0.930 139 K CB -0.006 32.512 32.500 0.030 0.000 0.716 139 K HN 0.603 nan 8.250 nan 0.000 0.444 140 E N -0.888 119.366 120.200 0.091 0.000 2.219 140 E HA -0.184 4.164 4.350 -0.003 0.000 0.198 140 E C 1.606 178.291 176.600 0.140 0.000 0.998 140 E CA 1.500 57.963 56.400 0.104 0.000 0.818 140 E CB -0.247 29.516 29.700 0.106 0.000 0.741 140 E HN 0.338 nan 8.360 nan 0.000 0.477 141 C N -0.247 119.155 119.300 0.171 0.000 2.697 141 C HA 0.312 4.770 4.460 -0.003 0.000 0.267 141 C C 1.006 176.115 174.990 0.198 0.000 1.278 141 C CA -0.481 58.663 59.018 0.210 0.000 1.708 141 C CB -0.377 27.528 27.740 0.276 0.000 1.860 141 C HN 0.288 nan 8.230 nan 0.000 0.589 142 I N 0.370 121.030 120.570 0.150 0.000 2.860 142 I HA 0.369 4.537 4.170 -0.003 0.000 0.331 142 I C -0.215 175.969 176.117 0.113 0.000 1.447 142 I CA -0.426 60.936 61.300 0.103 0.000 0.847 142 I CB -0.322 37.634 38.000 -0.074 0.000 1.938 142 I HN 0.036 nan 8.210 nan 0.000 0.564 143 L N 3.973 125.299 121.223 0.172 0.000 2.490 143 L HA 0.214 4.552 4.340 -0.003 0.000 0.274 143 L C -0.808 176.145 176.870 0.138 0.000 1.201 143 L CA -0.730 54.171 54.840 0.102 0.000 0.869 143 L CB 0.225 42.333 42.059 0.083 0.000 1.123 143 L HN 0.217 nan 8.230 nan 0.000 0.484 144 P HA -0.115 nan 4.420 nan 0.000 0.222 144 P C 0.629 177.883 177.300 -0.077 0.000 1.153 144 P CA 1.324 64.312 63.100 -0.186 0.000 0.798 144 P CB 0.258 31.581 31.700 -0.629 0.000 0.796 145 H N -1.114 118.048 119.070 0.154 0.000 2.528 145 H HA 0.324 4.878 4.556 -0.003 0.000 0.282 145 H C 0.934 176.260 175.328 -0.002 0.000 1.097 145 H CA -0.522 55.577 56.048 0.085 0.000 1.121 145 H CB -0.163 29.630 29.762 0.051 0.000 1.590 145 H HN 0.133 nan 8.280 nan 0.000 0.553 146 L N 0.779 121.983 121.223 -0.033 0.000 2.476 146 L HA 0.078 4.416 4.340 -0.003 0.000 0.255 146 L C 1.215 177.881 176.870 -0.339 0.000 1.218 146 L CA -0.332 54.339 54.840 -0.282 0.000 0.819 146 L CB 0.402 42.124 42.059 -0.561 0.000 1.119 146 L HN 0.030 nan 8.230 nan 0.000 0.485 147 N N 0.533 119.071 118.700 -0.269 0.000 3.124 147 N HA 0.071 4.809 4.740 -0.003 0.000 0.284 147 N C -0.989 174.418 175.510 -0.171 0.000 1.209 147 N CA -0.154 52.808 53.050 -0.147 0.000 1.149 147 N CB -0.480 37.967 38.487 -0.067 0.000 1.434 147 N HN 0.219 nan 8.380 nan 0.000 0.529 148 Y N 0.816 121.095 120.300 -0.034 0.000 2.526 148 Y HA 0.041 4.588 4.550 -0.004 0.000 0.330 148 Y C 1.152 176.974 175.900 -0.131 0.000 1.156 148 Y CA 0.183 58.218 58.100 -0.110 0.000 1.419 148 Y CB 0.622 38.931 38.460 -0.251 0.000 1.250 148 Y HN 0.191 nan 8.280 nan 0.000 0.540 149 K N 5.051 125.471 120.400 0.033 0.000 2.414 149 K HA 0.442 4.760 4.320 -0.003 0.000 0.251 149 K C -1.273 175.239 176.600 -0.146 0.000 1.037 149 K CA -0.226 56.028 56.287 -0.055 0.000 0.980 149 K CB 0.009 32.489 32.500 -0.034 0.000 1.280 149 K HN 0.657 nan 8.250 nan 0.000 0.451 150 I N 7.004 127.460 120.570 -0.191 0.000 2.352 150 I HA 0.217 4.385 4.170 -0.003 0.000 0.290 150 I C 0.378 176.342 176.117 -0.256 0.000 1.036 150 I CA -0.540 60.611 61.300 -0.248 0.000 1.336 150 I CB 0.530 38.340 38.000 -0.317 0.000 1.407 150 I HN 0.542 nan 8.210 nan 0.000 0.497 151 I N 2.993 123.392 120.570 -0.285 0.000 3.067 151 I HA 0.736 4.904 4.170 -0.003 0.000 0.312 151 I C -1.116 174.844 176.117 -0.262 0.000 1.073 151 I CA -0.861 60.236 61.300 -0.339 0.000 1.016 151 I CB 2.104 39.762 38.000 -0.570 0.000 1.227 151 I HN 0.334 nan 8.210 nan 0.000 0.456 152 E N 1.907 121.959 120.200 -0.246 0.000 2.283 152 E HA 0.653 5.001 4.350 -0.003 0.000 0.258 152 E C -0.050 176.374 176.600 -0.294 0.000 0.893 152 E CA -0.009 56.220 56.400 -0.286 0.000 0.798 152 E CB 1.539 31.119 29.700 -0.201 0.000 1.242 152 E HN 1.181 nan 8.360 nan 0.000 0.414 153 G N 2.920 111.414 108.800 -0.511 0.000 2.568 153 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.222 153 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.222 153 G C -0.861 174.003 174.900 -0.060 0.000 1.321 153 G CA -0.683 44.216 45.100 -0.335 0.000 0.893 153 G HN 0.490 nan 8.290 nan 0.000 0.569 154 D N -0.126 120.304 120.400 0.051 0.000 2.362 154 D HA 0.587 5.225 4.640 -0.003 0.000 0.242 154 D C -0.257 176.129 176.300 0.143 0.000 1.132 154 D CA 0.925 54.984 54.000 0.098 0.000 0.907 154 D CB 1.039 41.880 40.800 0.067 0.000 1.195 154 D HN 0.667 nan 8.370 nan 0.000 0.429 155 Y N 0.066 120.347 120.300 -0.031 0.000 2.436 155 Y HA 0.139 4.687 4.550 -0.003 0.000 0.327 155 Y C -1.116 174.753 175.900 -0.051 0.000 1.138 155 Y CA -0.830 57.237 58.100 -0.054 0.000 1.042 155 Y CB 1.326 39.738 38.460 -0.080 0.000 1.302 155 Y HN 0.310 nan 8.280 nan 0.000 0.439 156 E N 4.746 124.588 120.200 -0.598 0.000 2.152 156 E HA 0.399 4.747 4.350 -0.003 0.000 0.285 156 E C -0.500 175.690 176.600 -0.684 0.000 1.043 156 E CA -0.237 55.887 56.400 -0.460 0.000 0.839 156 E CB 1.120 30.640 29.700 -0.300 0.000 1.069 156 E HN 0.684 nan 8.360 nan 0.000 0.399 157 V N 4.514 124.241 119.914 -0.312 0.000 2.273 157 V HA -0.058 4.060 4.120 -0.003 0.000 0.242 157 V C 0.795 176.788 176.094 -0.169 0.000 1.035 157 V CA 1.371 63.536 62.300 -0.225 0.000 1.013 157 V CB -0.033 31.698 31.823 -0.154 0.000 0.652 157 V HN 0.677 nan 8.190 nan 0.000 0.452 158 V N -5.092 114.771 119.914 -0.086 0.000 3.159 158 V HA 0.616 4.734 4.120 -0.003 0.000 0.308 158 V C -3.112 172.957 176.094 -0.042 0.000 1.190 158 V CA -2.888 59.397 62.300 -0.024 0.000 1.037 158 V CB 1.387 33.240 31.823 0.051 0.000 1.060 158 V HN 0.094 nan 8.190 nan 0.000 0.437 159 P HA 0.310 nan 4.420 nan 0.000 0.261 159 P C 0.964 178.252 177.300 -0.019 0.000 1.183 159 P CA 2.198 65.283 63.100 -0.025 0.000 0.761 159 P CB 0.514 32.204 31.700 -0.017 0.000 0.785 160 G N 1.476 110.268 108.800 -0.014 0.000 2.195 160 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.246 160 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.246 160 G C -0.126 174.753 174.900 -0.035 0.000 0.984 160 G CA -0.093 44.993 45.100 -0.022 0.000 0.633 160 G HN 0.540 nan 8.290 nan 0.000 0.525 161 V N 1.449 121.347 119.914 -0.027 0.000 2.447 161 V HA 0.621 4.739 4.120 -0.003 0.000 0.292 161 V C -0.174 175.910 176.094 -0.017 0.000 1.021 161 V CA -0.580 61.701 62.300 -0.033 0.000 0.850 161 V CB 1.466 33.265 31.823 -0.039 0.000 1.005 161 V HN 0.411 nan 8.190 nan 0.000 0.426 162 Q N 4.231 124.051 119.800 0.033 0.000 2.375 162 Q HA 0.711 5.049 4.340 -0.003 0.000 0.271 162 Q C -1.360 174.686 176.000 0.076 0.000 1.074 162 Q CA -0.773 55.062 55.803 0.054 0.000 0.808 162 Q CB 3.331 32.132 28.738 0.104 0.000 1.327 162 Q HN 0.600 nan 8.270 nan 0.000 0.441 163 L N 2.782 124.052 121.223 0.078 0.000 2.295 163 L HA 0.503 4.841 4.340 -0.003 0.000 0.285 163 L C -0.823 176.112 176.870 0.108 0.000 1.035 163 L CA -0.622 54.273 54.840 0.092 0.000 0.806 163 L CB 0.861 42.984 42.059 0.108 0.000 1.214 163 L HN 0.382 nan 8.230 nan 0.000 0.426 164 L N 3.568 124.859 121.223 0.113 0.000 2.280 164 L HA 0.329 4.667 4.340 -0.003 0.000 0.287 164 L C -0.625 176.355 176.870 0.184 0.000 1.023 164 L CA -0.732 54.185 54.840 0.129 0.000 0.819 164 L CB 1.169 43.290 42.059 0.103 0.000 1.212 164 L HN 0.404 nan 8.230 nan 0.000 0.420 165 Y N 3.325 123.657 120.300 0.053 0.000 2.605 165 Y HA 0.118 4.666 4.550 -0.003 0.000 0.336 165 Y C 0.617 176.574 175.900 0.095 0.000 1.111 165 Y CA -0.484 57.652 58.100 0.060 0.000 1.422 165 Y CB 0.473 38.962 38.460 0.047 0.000 1.193 165 Y HN 0.579 nan 8.280 nan 0.000 0.526 166 T N 6.586 121.044 114.554 -0.161 0.000 3.658 166 T HA 0.342 4.690 4.350 -0.003 0.000 0.245 166 T C -2.993 171.629 174.700 -0.131 0.000 1.292 166 T CA -1.707 60.345 62.100 -0.081 0.000 1.598 166 T CB 0.609 69.570 68.868 0.155 0.000 0.861 166 T HN 0.361 nan 8.240 nan 0.000 0.663 167 P HA 0.543 nan 4.420 nan 0.000 0.272 167 P C 0.918 178.176 177.300 -0.070 0.000 1.230 167 P CA 0.675 63.625 63.100 -0.249 0.000 0.788 167 P CB 1.209 32.676 31.700 -0.388 0.000 0.949 168 G N 0.654 109.475 108.800 0.034 0.000 3.736 168 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.196 168 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.196 168 G C 1.134 176.073 174.900 0.064 0.000 1.811 168 G CA 0.495 45.622 45.100 0.045 0.000 1.175 168 G HN 0.614 nan 8.290 nan 0.000 0.429 169 H N 2.164 121.178 119.070 -0.094 0.000 2.319 169 H HA 0.183 4.737 4.556 -0.004 0.000 0.297 169 H C 1.641 177.042 175.328 0.121 0.000 1.097 169 H CA 2.973 58.976 56.048 -0.074 0.000 1.285 169 H CB -0.090 29.568 29.762 -0.174 0.000 1.368 169 H HN 0.795 nan 8.280 nan 0.000 0.495 170 S N -2.136 113.568 115.700 0.007 0.000 2.667 170 S HA 0.354 4.822 4.470 -0.003 0.000 0.292 170 S C -2.132 172.486 174.600 0.029 0.000 1.126 170 S CA -1.168 57.038 58.200 0.010 0.000 0.881 170 S CB 2.292 65.458 63.200 -0.056 0.000 1.132 170 S HN -0.029 nan 8.310 nan 0.000 0.492 171 P HA 0.091 nan 4.420 nan 0.000 0.218 171 P C 0.857 178.196 177.300 0.064 0.000 1.148 171 P CA 1.659 64.666 63.100 -0.154 0.000 0.822 171 P CB -0.145 31.326 31.700 -0.381 0.000 0.784 172 G N -2.207 106.659 108.800 0.109 0.000 4.379 172 G HA2 0.005 3.963 3.960 -0.003 0.000 0.290 172 G HA3 0.005 3.963 3.960 -0.003 0.000 0.290 172 G C -0.295 174.747 174.900 0.238 0.000 1.065 172 G CA -0.058 45.200 45.100 0.263 0.000 0.833 172 G HN 0.220 nan 8.290 nan 0.000 0.512 173 H N 1.540 120.631 119.070 0.034 0.000 2.928 173 H HA 0.158 4.712 4.556 -0.004 0.000 0.338 173 H C -0.178 175.162 175.328 0.020 0.000 1.047 173 H CA 0.823 56.857 56.048 -0.024 0.000 1.435 173 H CB 0.927 30.610 29.762 -0.131 0.000 1.428 173 H HN 0.469 nan 8.280 nan 0.000 0.590 174 Q N 3.097 122.648 119.800 -0.414 0.000 2.397 174 Q HA 0.536 4.874 4.340 -0.003 0.000 0.275 174 Q C -1.277 174.576 176.000 -0.244 0.000 1.090 174 Q CA -1.164 54.562 55.803 -0.129 0.000 0.809 174 Q CB 1.997 30.759 28.738 0.040 0.000 1.362 174 Q HN 0.411 nan 8.270 nan 0.000 0.431 175 S N 1.488 117.188 115.700 0.001 0.000 2.747 175 S HA 0.620 5.088 4.470 -0.003 0.000 0.300 175 S C -0.674 173.934 174.600 0.013 0.000 1.121 175 S CA -0.807 57.413 58.200 0.034 0.000 0.995 175 S CB 0.872 64.145 63.200 0.121 0.000 1.113 175 S HN 0.498 nan 8.310 nan 0.000 0.547 176 L N 1.885 123.092 121.223 -0.027 0.000 2.341 176 L HA 0.547 4.885 4.340 -0.003 0.000 0.278 176 L C -1.319 175.567 176.870 0.025 0.000 1.005 176 L CA -0.286 54.531 54.840 -0.038 0.000 0.818 176 L CB 1.304 43.263 42.059 -0.168 0.000 1.259 176 L HN 0.700 nan 8.230 nan 0.000 0.418 177 F N 4.751 124.656 119.950 -0.074 0.000 2.427 177 F HA 0.632 5.157 4.527 -0.003 0.000 0.348 177 F C -0.509 175.252 175.800 -0.066 0.000 1.125 177 F CA -0.437 57.525 58.000 -0.063 0.000 0.989 177 F CB 1.044 40.023 39.000 -0.035 0.000 1.165 177 F HN 0.276 nan 8.300 nan 0.000 0.442 178 I N 5.627 125.865 120.570 -0.553 0.000 2.608 178 I HA 0.387 4.556 4.170 -0.003 0.000 0.295 178 I C -0.964 174.868 176.117 -0.475 0.000 1.049 178 I CA -0.928 60.152 61.300 -0.367 0.000 1.063 178 I CB 2.295 40.139 38.000 -0.260 0.000 1.248 178 I HN 0.430 nan 8.210 nan 0.000 0.424 179 K N 3.677 123.920 120.400 -0.262 0.000 2.307 179 K HA 0.493 4.811 4.320 -0.003 0.000 0.263 179 K C -0.489 176.041 176.600 -0.117 0.000 0.973 179 K CA -0.624 55.549 56.287 -0.190 0.000 0.846 179 K CB 1.944 34.386 32.500 -0.096 0.000 1.100 179 K HN 0.719 nan 8.250 nan 0.000 0.438 180 T N -1.524 112.971 114.554 -0.098 0.000 2.945 180 T HA 0.172 4.520 4.350 -0.003 0.000 0.286 180 T C 1.110 175.791 174.700 -0.031 0.000 1.025 180 T CA -0.766 61.299 62.100 -0.059 0.000 1.039 180 T CB 1.819 70.662 68.868 -0.041 0.000 1.068 180 T HN 0.669 nan 8.240 nan 0.000 0.497 181 E N 0.162 120.350 120.200 -0.019 0.000 2.085 181 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 181 E C 1.828 178.437 176.600 0.014 0.000 0.994 181 E CA 1.272 57.670 56.400 -0.002 0.000 0.801 181 E CB 0.086 29.785 29.700 -0.001 0.000 0.743 181 E HN 0.596 nan 8.360 nan 0.000 0.453 182 Q N -0.757 119.064 119.800 0.035 0.000 2.302 182 Q HA 0.078 4.416 4.340 -0.003 0.000 0.202 182 Q C 1.657 177.664 176.000 0.012 0.000 0.936 182 Q CA 0.827 56.653 55.803 0.037 0.000 0.886 182 Q CB 0.840 29.621 28.738 0.071 0.000 0.986 182 Q HN 0.120 nan 8.270 nan 0.000 0.487 183 S N -1.113 114.591 115.700 0.006 0.000 2.559 183 S HA 0.377 4.845 4.470 -0.003 0.000 0.226 183 S C 0.873 175.464 174.600 -0.015 0.000 1.030 183 S CA 0.273 58.473 58.200 0.000 0.000 0.956 183 S CB 1.279 64.490 63.200 0.017 0.000 0.900 183 S HN 0.537 nan 8.310 nan 0.000 0.510 184 G N 2.145 110.928 108.800 -0.028 0.000 2.527 184 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.268 184 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.268 184 G C -0.194 174.646 174.900 -0.099 0.000 1.175 184 G CA -0.183 44.891 45.100 -0.043 0.000 0.962 184 G HN 0.494 nan 8.290 nan 0.000 0.560 185 S N -0.258 115.376 115.700 -0.110 0.000 2.528 185 S HA 0.522 4.990 4.470 -0.003 0.000 0.277 185 S C 0.091 174.530 174.600 -0.267 0.000 1.297 185 S CA -0.038 58.001 58.200 -0.269 0.000 1.052 185 S CB 1.491 64.632 63.200 -0.098 0.000 0.917 185 S HN 1.164 nan 8.310 nan 0.000 0.492 186 V N 4.369 124.021 119.914 -0.437 0.000 2.577 186 V HA 0.431 4.549 4.120 -0.003 0.000 0.303 186 V C -0.809 175.101 176.094 -0.307 0.000 1.042 186 V CA -0.788 61.377 62.300 -0.224 0.000 0.872 186 V CB 1.729 33.490 31.823 -0.103 0.000 0.998 186 V HN 0.696 nan 8.190 nan 0.000 0.423 187 L N 6.464 127.603 121.223 -0.140 0.000 2.298 187 L HA 0.618 4.956 4.340 -0.003 0.000 0.284 187 L C -0.768 176.014 176.870 -0.147 0.000 1.013 187 L CA 0.033 54.814 54.840 -0.098 0.000 0.824 187 L CB 1.179 43.216 42.059 -0.036 0.000 1.221 187 L HN 0.570 nan 8.230 nan 0.000 0.418 188 L N 5.500 126.611 121.223 -0.186 0.000 2.272 188 L HA 0.311 4.649 4.340 -0.003 0.000 0.284 188 L C 1.388 178.160 176.870 -0.163 0.000 1.045 188 L CA -0.210 54.472 54.840 -0.263 0.000 0.842 188 L CB 1.139 42.862 42.059 -0.560 0.000 1.224 188 L HN 0.815 nan 8.230 nan 0.000 0.430 189 T N 0.047 114.509 114.554 -0.153 0.000 2.915 189 T HA -0.061 4.287 4.350 -0.003 0.000 0.269 189 T C 1.408 176.180 174.700 0.121 0.000 1.071 189 T CA 0.116 62.205 62.100 -0.019 0.000 1.132 189 T CB 0.118 68.975 68.868 -0.018 0.000 0.878 189 T HN 0.361 nan 8.240 nan 0.000 0.479 190 I N 1.479 122.104 120.570 0.092 0.000 4.909 190 I HA -0.316 3.852 4.170 -0.003 0.000 0.038 190 I C 0.669 176.909 176.117 0.204 0.000 0.635 190 I CA 1.662 63.089 61.300 0.210 0.000 0.201 190 I CB -1.811 36.342 38.000 0.256 0.000 0.318 190 I HN 0.277 nan 8.210 nan 0.000 0.151 191 D N 1.317 121.852 120.400 0.223 0.000 2.319 191 D HA 0.365 5.004 4.640 -0.003 0.000 0.230 191 D C 1.619 177.703 176.300 -0.359 0.000 1.094 191 D CA 0.878 54.814 54.000 -0.107 0.000 0.856 191 D CB 0.012 40.586 40.800 -0.376 0.000 0.915 191 D HN 0.579 nan 8.370 nan 0.000 0.517 192 A N -0.419 122.225 122.820 -0.293 0.000 2.121 192 A HA 0.057 4.375 4.320 -0.003 0.000 0.218 192 A C 0.828 178.553 177.584 0.234 0.000 1.154 192 A CA 0.598 52.619 52.037 -0.026 0.000 0.679 192 A CB 0.321 19.386 19.000 0.109 0.000 0.795 192 A HN 0.068 nan 8.150 nan 0.000 0.458 193 S N -2.217 113.521 115.700 0.064 0.000 2.616 193 S HA 0.404 4.872 4.470 -0.003 0.000 0.276 193 S C -0.329 174.213 174.600 -0.096 0.000 1.159 193 S CA -0.648 57.429 58.200 -0.206 0.000 1.000 193 S CB 0.604 63.939 63.200 0.226 0.000 1.117 193 S HN 0.239 nan 8.310 nan 0.000 0.464 194 Y N 2.428 122.344 120.300 -0.641 0.000 2.163 194 Y HA -0.013 4.535 4.550 -0.002 0.000 0.288 194 Y C 2.026 177.893 175.900 -0.054 0.000 1.136 194 Y CA 1.259 59.247 58.100 -0.187 0.000 1.147 194 Y CB -0.381 37.999 38.460 -0.132 0.000 0.987 194 Y HN 0.688 nan 8.280 nan 0.000 0.509 195 T N -3.566 110.954 114.554 -0.057 0.000 2.916 195 T HA 0.301 4.650 4.350 -0.003 0.000 0.292 195 T C 0.952 175.259 174.700 -0.656 0.000 1.064 195 T CA -0.889 61.098 62.100 -0.189 0.000 1.011 195 T CB 2.718 71.529 68.868 -0.097 0.000 1.152 195 T HN 0.010 nan 8.240 nan 0.000 0.510 196 K N 0.493 120.308 120.400 -0.975 0.000 2.113 196 K HA -0.203 4.115 4.320 -0.003 0.000 0.208 196 K C 2.033 178.316 176.600 -0.528 0.000 1.047 196 K CA 2.221 57.698 56.287 -1.350 0.000 0.928 196 K CB -0.180 31.896 32.500 -0.706 0.000 0.716 196 K HN 0.861 nan 8.250 nan 0.000 0.446 197 E N -0.330 119.695 120.200 -0.291 0.000 2.208 197 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 197 E C 1.430 177.976 176.600 -0.090 0.000 0.988 197 E CA 0.872 57.193 56.400 -0.133 0.000 0.828 197 E CB -0.165 29.487 29.700 -0.081 0.000 0.763 197 E HN 0.249 nan 8.360 nan 0.000 0.478 198 N N 0.173 118.793 118.700 -0.133 0.000 2.223 198 N HA -0.140 4.598 4.740 -0.003 0.000 0.185 198 N C 1.302 176.835 175.510 0.038 0.000 1.016 198 N CA 1.127 54.133 53.050 -0.074 0.000 0.863 198 N CB -0.300 37.967 38.487 -0.366 0.000 0.983 198 N HN 0.262 nan 8.380 nan 0.000 0.429 199 F N 1.493 121.364 119.950 -0.132 0.000 2.148 199 F HA 0.062 4.587 4.527 -0.003 0.000 0.285 199 F C 2.566 178.371 175.800 0.009 0.000 1.092 199 F CA 0.908 58.911 58.000 0.005 0.000 1.218 199 F CB -0.348 38.742 39.000 0.150 0.000 1.059 199 F HN -0.064 nan 8.300 nan 0.000 0.490 200 E N -0.364 119.919 120.200 0.139 0.000 2.077 200 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 200 E C 0.977 177.553 176.600 -0.040 0.000 0.989 200 E CA 1.783 58.214 56.400 0.051 0.000 0.800 200 E CB -0.113 29.649 29.700 0.103 0.000 0.746 200 E HN 0.402 nan 8.360 nan 0.000 0.452 201 D N -0.147 120.232 120.400 -0.034 0.000 2.369 201 D HA 0.023 4.662 4.640 -0.003 0.000 0.211 201 D C -0.438 175.842 176.300 -0.034 0.000 1.077 201 D CA 0.146 54.126 54.000 -0.033 0.000 0.842 201 D CB 0.419 41.205 40.800 -0.024 0.000 0.947 201 D HN 0.211 nan 8.370 nan 0.000 0.509 202 E N 0.151 120.328 120.200 -0.039 0.000 2.389 202 E HA -0.154 4.194 4.350 -0.003 0.000 0.243 202 E C -0.536 176.077 176.600 0.022 0.000 1.154 202 E CA -0.100 56.292 56.400 -0.013 0.000 0.723 202 E CB -1.295 28.380 29.700 -0.042 0.000 1.261 202 E HN 0.057 nan 8.360 nan 0.000 0.390 203 V N 1.212 121.145 119.914 0.033 0.000 2.446 203 V HA 0.110 4.228 4.120 -0.003 0.000 0.276 203 V C -1.625 174.546 176.094 0.127 0.000 1.030 203 V CA -0.976 61.352 62.300 0.047 0.000 1.033 203 V CB 0.381 32.217 31.823 0.021 0.000 0.993 203 V HN 0.092 nan 8.190 nan 0.000 0.477 204 P HA 0.262 nan 4.420 nan 0.000 0.268 204 P C -0.751 176.644 177.300 0.159 0.000 1.205 204 P CA 0.208 63.359 63.100 0.084 0.000 0.771 204 P CB 0.324 32.021 31.700 -0.006 0.000 0.858 205 F N -0.412 119.482 119.950 -0.092 0.000 2.692 205 F HA 0.811 5.336 4.527 -0.004 0.000 0.320 205 F C -0.791 174.933 175.800 -0.126 0.000 1.123 205 F CA -2.032 55.883 58.000 -0.142 0.000 0.961 205 F CB 0.592 39.431 39.000 -0.269 0.000 1.383 205 F HN 0.285 nan 8.300 nan 0.000 0.483 206 A N 0.879 123.658 122.820 -0.069 0.000 2.546 206 A HA 0.545 4.864 4.320 -0.003 0.000 0.243 206 A C 0.273 177.772 177.584 -0.142 0.000 1.063 206 A CA 0.849 52.854 52.037 -0.053 0.000 0.757 206 A CB -1.114 17.974 19.000 0.147 0.000 0.991 206 A HN 1.837 nan 8.150 nan 0.000 0.503 207 G N 0.296 109.001 108.800 -0.159 0.000 2.632 207 G HA2 0.419 4.377 3.960 -0.003 0.000 0.292 207 G HA3 0.419 4.377 3.960 -0.003 0.000 0.292 207 G C -0.012 174.849 174.900 -0.066 0.000 1.465 207 G CA -0.123 44.881 45.100 -0.160 0.000 0.824 207 G HN 0.825 nan 8.290 nan 0.000 0.509 208 F N 0.655 120.521 119.950 -0.140 0.000 2.126 208 F HA 0.105 4.630 4.527 -0.004 0.000 0.299 208 F C 0.678 176.440 175.800 -0.063 0.000 1.096 208 F CA 1.951 59.914 58.000 -0.062 0.000 1.255 208 F CB 0.561 39.559 39.000 -0.004 0.000 0.997 208 F HN 0.343 nan 8.300 nan 0.000 0.479 209 D N -0.770 119.542 120.400 -0.146 0.000 2.429 209 D HA 0.236 4.874 4.640 -0.003 0.000 0.255 209 D C -2.204 174.006 176.300 -0.150 0.000 1.257 209 D CA -2.082 51.777 54.000 -0.235 0.000 0.890 209 D CB 1.060 41.766 40.800 -0.158 0.000 1.267 209 D HN -0.079 nan 8.370 nan 0.000 0.521 210 P HA -0.155 nan 4.420 nan 0.000 0.216 210 P C 1.198 178.415 177.300 -0.138 0.000 1.150 210 P CA 0.975 63.956 63.100 -0.197 0.000 0.843 210 P CB 0.487 32.074 31.700 -0.188 0.000 0.787 211 E N -0.771 119.362 120.200 -0.112 0.000 2.051 211 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 211 E C 1.837 178.401 176.600 -0.060 0.000 0.991 211 E CA 0.823 57.176 56.400 -0.078 0.000 0.799 211 E CB -0.538 29.119 29.700 -0.071 0.000 0.748 211 E HN 0.007 nan 8.360 nan 0.000 0.449 212 L N 0.794 121.983 121.223 -0.056 0.000 2.093 212 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 212 L C 2.258 179.104 176.870 -0.040 0.000 1.085 212 L CA 1.981 56.801 54.840 -0.033 0.000 0.755 212 L CB -0.773 41.283 42.059 -0.005 0.000 0.904 212 L HN 0.204 nan 8.230 nan 0.000 0.435 213 A N -0.764 122.019 122.820 -0.061 0.000 1.908 213 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 213 A C 2.245 179.818 177.584 -0.018 0.000 1.181 213 A CA 2.052 54.054 52.037 -0.059 0.000 0.627 213 A CB -0.996 17.899 19.000 -0.176 0.000 0.818 213 A HN 0.447 nan 8.150 nan 0.000 0.445 214 L N 0.874 122.073 121.223 -0.040 0.000 2.017 214 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 214 L C 2.763 179.618 176.870 -0.024 0.000 1.073 214 L CA 2.858 57.683 54.840 -0.025 0.000 0.745 214 L CB -0.698 41.337 42.059 -0.040 0.000 0.894 214 L HN 0.503 nan 8.230 nan 0.000 0.432 215 S N -2.202 113.483 115.700 -0.025 0.000 2.399 215 S HA -0.156 4.312 4.470 -0.003 0.000 0.231 215 S C 2.023 176.619 174.600 -0.007 0.000 1.022 215 S CA 1.273 59.462 58.200 -0.018 0.000 0.983 215 S CB -0.835 62.356 63.200 -0.015 0.000 0.803 215 S HN 0.475 nan 8.310 nan 0.000 0.480 216 S N 1.990 117.688 115.700 -0.002 0.000 2.368 216 S HA 0.101 4.570 4.470 -0.003 0.000 0.225 216 S C 1.758 176.397 174.600 0.065 0.000 1.030 216 S CA 1.260 59.472 58.200 0.020 0.000 0.999 216 S CB -0.515 62.690 63.200 0.008 0.000 0.844 216 S HN 0.507 nan 8.310 nan 0.000 0.459 217 I N 1.402 122.007 120.570 0.058 0.000 2.208 217 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 217 I C 2.354 178.418 176.117 -0.088 0.000 1.097 217 I CA 1.042 62.353 61.300 0.018 0.000 1.363 217 I CB -0.227 37.749 38.000 -0.039 0.000 1.051 217 I HN 0.129 nan 8.210 nan 0.000 0.413 218 K N 0.486 120.844 120.400 -0.069 0.000 2.063 218 K HA -0.202 4.116 4.320 -0.003 0.000 0.208 218 K C 2.143 178.728 176.600 -0.024 0.000 1.048 218 K CA 1.364 57.610 56.287 -0.069 0.000 0.928 218 K CB -0.541 31.930 32.500 -0.047 0.000 0.713 218 K HN 0.315 nan 8.250 nan 0.000 0.442 219 R N 0.920 121.426 120.500 0.009 0.000 2.075 219 R HA -0.003 4.335 4.340 -0.003 0.000 0.232 219 R C 2.444 178.781 176.300 0.061 0.000 1.126 219 R CA 0.787 56.904 56.100 0.029 0.000 0.963 219 R CB -0.199 30.121 30.300 0.033 0.000 0.858 219 R HN 0.077 nan 8.270 nan 0.000 0.435 220 L N 0.688 121.984 121.223 0.122 0.000 2.127 220 L HA -0.199 4.139 4.340 -0.003 0.000 0.211 220 L C 2.356 179.384 176.870 0.263 0.000 1.089 220 L CA 1.524 56.504 54.840 0.234 0.000 0.757 220 L CB -0.326 42.003 42.059 0.450 0.000 0.899 220 L HN 0.197 nan 8.230 nan 0.000 0.434 221 K N -0.419 120.058 120.400 0.128 0.000 2.097 221 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 221 K C 2.043 178.683 176.600 0.066 0.000 1.049 221 K CA 0.959 57.289 56.287 0.073 0.000 0.933 221 K CB -0.008 32.430 32.500 -0.103 0.000 0.717 221 K HN 0.239 nan 8.250 nan 0.000 0.442 222 E N 0.539 120.761 120.200 0.036 0.000 2.106 222 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 222 E C 2.167 178.775 176.600 0.012 0.000 0.984 222 E CA 0.874 57.284 56.400 0.017 0.000 0.806 222 E CB -0.251 29.450 29.700 0.002 0.000 0.750 222 E HN 0.065 nan 8.360 nan 0.000 0.458 223 V N 1.102 121.025 119.914 0.015 0.000 2.295 223 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 223 V C 2.589 178.697 176.094 0.023 0.000 1.049 223 V CA 1.326 63.604 62.300 -0.036 0.000 1.024 223 V CB -0.586 31.195 31.823 -0.070 0.000 0.648 223 V HN 0.058 nan 8.190 nan 0.000 0.447 224 V N -0.225 119.754 119.914 0.109 0.000 2.407 224 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 224 V C 2.449 178.599 176.094 0.094 0.000 1.055 224 V CA 1.950 64.334 62.300 0.139 0.000 1.049 224 V CB -0.749 31.214 31.823 0.233 0.000 0.662 224 V HN 0.548 nan 8.190 nan 0.000 0.455 225 K N -0.017 120.425 120.400 0.069 0.000 2.097 225 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 225 K C 2.230 178.850 176.600 0.032 0.000 1.049 225 K CA 1.487 57.801 56.287 0.045 0.000 0.933 225 K CB -0.170 32.347 32.500 0.029 0.000 0.717 225 K HN 0.425 nan 8.250 nan 0.000 0.442 226 K N 0.261 120.672 120.400 0.019 0.000 2.137 226 K HA -0.032 4.286 4.320 -0.003 0.000 0.202 226 K C 1.736 178.351 176.600 0.025 0.000 1.052 226 K CA 0.846 57.136 56.287 0.006 0.000 0.961 226 K CB 0.328 32.813 32.500 -0.025 0.000 0.741 226 K HN 0.056 nan 8.250 nan 0.000 0.452 227 E N 0.433 120.662 120.200 0.049 0.000 2.447 227 E HA 0.046 4.394 4.350 -0.003 0.000 0.204 227 E C -0.458 176.220 176.600 0.130 0.000 0.977 227 E CA 0.142 56.613 56.400 0.118 0.000 0.950 227 E CB 0.530 30.355 29.700 0.209 0.000 0.975 227 E HN 0.113 nan 8.360 nan 0.000 0.496 228 K N 1.916 122.376 120.400 0.100 0.000 3.490 228 K HA -0.151 4.167 4.320 -0.003 0.000 0.273 228 K C -2.337 174.303 176.600 0.067 0.000 0.916 228 K CA 0.287 56.619 56.287 0.075 0.000 0.718 228 K CB -1.361 31.169 32.500 0.051 0.000 1.477 228 K HN 0.240 nan 8.250 nan 0.000 0.452 229 P HA 0.214 nan 4.420 nan 0.000 0.278 229 P C 0.359 177.631 177.300 -0.048 0.000 1.266 229 P CA -0.702 62.417 63.100 0.032 0.000 0.807 229 P CB 0.552 32.302 31.700 0.083 0.000 1.094 230 I N -1.463 119.056 120.570 -0.085 0.000 2.474 230 I HA 0.444 4.612 4.170 -0.003 0.000 0.287 230 I C -0.158 175.783 176.117 -0.293 0.000 1.048 230 I CA -0.587 60.600 61.300 -0.188 0.000 1.383 230 I CB 0.121 38.031 38.000 -0.151 0.000 1.412 230 I HN 0.093 nan 8.210 nan 0.000 0.531 231 I N 5.768 126.015 120.570 -0.539 0.000 2.404 231 I HA 0.433 4.601 4.170 -0.003 0.000 0.293 231 I C -0.961 174.507 176.117 -1.082 0.000 0.992 231 I CA -0.352 60.533 61.300 -0.692 0.000 1.149 231 I CB 1.646 39.182 38.000 -0.772 0.000 1.315 231 I HN 0.461 nan 8.210 nan 0.000 0.446 232 F N 5.183 124.741 119.950 -0.653 0.000 2.493 232 F HA 0.521 5.045 4.527 -0.004 0.000 0.329 232 F C -0.183 175.265 175.800 -0.587 0.000 1.126 232 F CA -0.543 57.166 58.000 -0.484 0.000 0.937 232 F CB 1.227 40.175 39.000 -0.087 0.000 1.146 232 F HN 0.172 nan 8.300 nan 0.000 0.442 233 F N 0.455 120.455 119.950 0.083 0.000 2.368 233 F HA 0.470 4.995 4.527 -0.004 0.000 0.315 233 F C 1.582 177.447 175.800 0.108 0.000 1.145 233 F CA -0.280 57.747 58.000 0.045 0.000 1.095 233 F CB 0.440 39.448 39.000 0.013 0.000 1.286 233 F HN 0.595 nan 8.300 nan 0.000 0.530 234 G N -1.062 107.894 108.800 0.261 0.000 2.394 234 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.215 234 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.215 234 G C 0.401 175.262 174.900 -0.064 0.000 1.165 234 G CA 0.612 45.757 45.100 0.075 0.000 0.784 234 G HN 0.588 nan 8.290 nan 0.000 0.535 235 H N -0.127 119.082 119.070 0.232 0.000 2.695 235 H HA 0.210 4.765 4.556 -0.002 0.000 0.222 235 H C -1.477 173.946 175.328 0.158 0.000 1.412 235 H CA -0.742 55.372 56.048 0.111 0.000 1.347 235 H CB 0.617 30.213 29.762 -0.276 0.000 1.858 235 H HN 0.192 nan 8.280 nan 0.000 0.519 236 D N 3.049 123.666 120.400 0.361 0.000 2.460 236 D HA 0.045 4.683 4.640 -0.003 0.000 0.232 236 D C 1.666 178.122 176.300 0.259 0.000 1.079 236 D CA -0.444 53.721 54.000 0.275 0.000 0.864 236 D CB 0.805 41.780 40.800 0.292 0.000 1.048 236 D HN 0.377 nan 8.370 nan 0.000 0.523 237 I N 1.220 121.900 120.570 0.184 0.000 2.676 237 I HA -0.049 4.119 4.170 -0.003 0.000 0.259 237 I C 1.360 177.559 176.117 0.136 0.000 1.194 237 I CA 1.059 62.450 61.300 0.151 0.000 1.473 237 I CB -0.276 37.786 38.000 0.103 0.000 1.096 237 I HN 0.378 nan 8.210 nan 0.000 0.443 238 E N 1.124 121.398 120.200 0.124 0.000 2.112 238 E HA -0.257 4.091 4.350 -0.003 0.000 0.190 238 E C 2.267 178.937 176.600 0.118 0.000 0.979 238 E CA 0.848 57.307 56.400 0.098 0.000 0.814 238 E CB 0.011 29.752 29.700 0.068 0.000 0.762 238 E HN 0.694 nan 8.360 nan 0.000 0.460 239 Q N 0.412 120.310 119.800 0.163 0.000 2.269 239 Q HA -0.129 4.209 4.340 -0.003 0.000 0.201 239 Q C 1.958 178.092 176.000 0.223 0.000 0.946 239 Q CA 0.656 56.567 55.803 0.181 0.000 0.877 239 Q CB 0.121 29.002 28.738 0.238 0.000 0.963 239 Q HN 0.271 nan 8.270 nan 0.000 0.472 240 E N 0.465 120.840 120.200 0.291 0.000 2.068 240 E HA -0.259 4.089 4.350 -0.003 0.000 0.207 240 E C 1.281 178.067 176.600 0.311 0.000 1.032 240 E CA 1.434 58.079 56.400 0.407 0.000 0.839 240 E CB 0.163 30.069 29.700 0.343 0.000 0.758 240 E HN 0.073 nan 8.360 nan 0.000 0.457 241 K N 0.011 120.527 120.400 0.193 0.000 2.418 241 K HA 0.014 4.332 4.320 -0.003 0.000 0.195 241 K C 1.976 178.638 176.600 0.103 0.000 1.035 241 K CA 0.938 57.310 56.287 0.141 0.000 1.003 241 K CB 0.313 32.872 32.500 0.097 0.000 0.793 241 K HN 0.218 nan 8.250 nan 0.000 0.494 242 S N -0.945 114.811 115.700 0.094 0.000 2.548 242 S HA 0.035 4.503 4.470 -0.003 0.000 0.215 242 S C 0.977 175.596 174.600 0.031 0.000 0.976 242 S CA -0.547 57.684 58.200 0.053 0.000 0.908 242 S CB -0.482 62.743 63.200 0.041 0.000 0.781 242 S HN 0.077 nan 8.310 nan 0.000 0.519 243 C N 3.732 123.056 119.300 0.039 0.000 2.632 243 C HA 0.359 4.818 4.460 -0.003 0.000 0.415 243 C C 1.101 176.026 174.990 -0.108 0.000 1.332 243 C CA -0.812 58.145 59.018 -0.101 0.000 1.874 243 C CB -0.717 26.875 27.740 -0.246 0.000 2.596 243 C HN 0.507 nan 8.230 nan 0.000 0.590 244 R N 1.910 122.297 120.500 -0.188 0.000 2.449 244 R HA 0.409 4.747 4.340 -0.003 0.000 0.296 244 R C 0.009 176.264 176.300 -0.075 0.000 1.047 244 R CA 0.017 56.048 56.100 -0.115 0.000 1.018 244 R CB 0.380 30.600 30.300 -0.132 0.000 0.962 244 R HN 0.737 nan 8.270 nan 0.000 0.428 245 V N 0.752 120.718 119.914 0.087 0.000 3.046 245 V HA 0.462 4.580 4.120 -0.003 0.000 0.316 245 V C -0.095 176.180 176.094 0.302 0.000 1.104 245 V CA -1.331 61.127 62.300 0.264 0.000 1.006 245 V CB 1.442 33.473 31.823 0.346 0.000 1.058 245 V HN 0.619 nan 8.190 nan 0.000 0.440 246 F N 4.615 124.733 119.950 0.281 0.000 2.623 246 F HA 0.292 4.816 4.527 -0.004 0.000 0.386 246 F C -0.944 174.938 175.800 0.137 0.000 1.068 246 F CA -0.751 57.389 58.000 0.233 0.000 1.265 246 F CB 0.825 39.890 39.000 0.108 0.000 1.026 246 F HN 0.576 nan 8.300 nan 0.000 0.568 247 P HA 0.007 nan 4.420 nan 0.000 0.249 247 P C -0.483 176.717 177.300 -0.167 0.000 1.229 247 P CA 0.418 62.875 63.100 -1.072 0.000 0.788 247 P CB 0.080 31.253 31.700 -0.878 0.000 1.072 248 E N 0.427 120.629 120.200 0.005 0.000 2.371 248 E HA 0.266 4.614 4.350 -0.003 0.000 0.257 248 E C -0.394 176.329 176.600 0.205 0.000 1.134 248 E CA -0.257 56.162 56.400 0.030 0.000 0.919 248 E CB 0.350 30.010 29.700 -0.067 0.000 1.025 248 E HN 0.223 nan 8.360 nan 0.000 0.438 249 Y N -1.161 119.128 120.300 -0.020 0.000 2.644 249 Y HA 0.658 5.206 4.550 -0.004 0.000 0.338 249 Y C -0.659 175.172 175.900 -0.115 0.000 1.119 249 Y CA -1.284 56.726 58.100 -0.149 0.000 1.060 249 Y CB 0.731 38.849 38.460 -0.569 0.000 1.294 249 Y HN 0.480 nan 8.280 nan 0.000 0.472 250 I N 0.000 120.638 120.570 0.114 0.000 2.984 250 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 250 I CA 0.000 61.330 61.300 0.050 0.000 1.566 250 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494