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 2c40_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKVYFNHDG GVDDLVSLFL LLQMDNVELT GVSVIPADCY LEPAMSASRK DATA SEQUENCE IIDRFGKNTI EVAASNSRGK NPFPKDWRMH AFYVDALPIL NESGKVVTHV DATA SEQUENCE AAKPAHHHLI ETLLQTEEKT TLLFTGPLTD LARALYEAPI IENKIKRLVW DATA SEQUENCE MGGTFRTAGN VHEPEHDGTA EWNSFWDPEA VARVWEANIE IDLITLESTN DATA SEQUENCE QVPLTIDIRE QWAKERKYIG IDFLGQCYAI VPPXXXXXXX XXXYLWDVLT DATA SEQUENCE AAFVGKADLA KVQTINSIVH TYGPSQGRTV ETDDGRPVHV VYDVNHDRFF DATA SEQUENCE DYITRLAKKV 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.887 122.290 120.400 0.006 0.000 2.211 2 K HA 0.452 4.768 4.320 -0.006 0.000 0.275 2 K C -0.214 176.404 176.600 0.031 0.000 1.024 2 K CA -0.671 55.625 56.287 0.015 0.000 0.887 2 K CB 1.962 34.468 32.500 0.009 0.000 1.084 2 K HN 0.311 nan 8.250 nan 0.000 0.463 3 K N 1.701 122.128 120.400 0.044 0.000 2.297 3 K HA 0.284 4.600 4.320 -0.006 0.000 0.286 3 K C -0.073 176.584 176.600 0.095 0.000 1.053 3 K CA -0.647 55.679 56.287 0.065 0.000 0.940 3 K CB 1.162 33.701 32.500 0.066 0.000 1.019 3 K HN 0.403 nan 8.250 nan 0.000 0.475 4 V N 3.027 123.008 119.914 0.111 0.000 2.638 4 V HA 0.361 4.477 4.120 -0.006 0.000 0.306 4 V C -1.215 175.007 176.094 0.212 0.000 1.052 4 V CA -1.104 61.288 62.300 0.154 0.000 0.885 4 V CB 1.471 33.352 31.823 0.096 0.000 0.999 4 V HN 0.845 nan 8.190 nan 0.000 0.424 5 Y N 5.019 125.422 120.300 0.171 0.000 2.328 5 Y HA 0.606 5.152 4.550 -0.006 0.000 0.337 5 Y C -0.939 175.132 175.900 0.285 0.000 1.008 5 Y CA -1.139 57.080 58.100 0.200 0.000 1.129 5 Y CB 1.437 39.999 38.460 0.170 0.000 1.185 5 Y HN 0.618 nan 8.280 nan 0.000 0.476 6 F N 7.314 127.112 119.950 -0.253 0.000 2.427 6 F HA 0.405 4.928 4.527 -0.007 0.000 0.348 6 F C -1.045 174.599 175.800 -0.260 0.000 1.125 6 F CA -0.871 57.056 58.000 -0.122 0.000 0.989 6 F CB 0.621 39.583 39.000 -0.064 0.000 1.165 6 F HN 0.622 nan 8.300 nan 0.000 0.442 7 N N 4.472 122.868 118.700 -0.506 0.000 2.417 7 N HA 0.334 5.070 4.740 -0.006 0.000 0.274 7 N C -1.349 173.743 175.510 -0.697 0.000 0.987 7 N CA -0.468 52.111 53.050 -0.784 0.000 0.912 7 N CB 0.723 38.396 38.487 -1.357 0.000 1.177 7 N HN 0.733 nan 8.380 nan 0.000 0.490 8 H N -0.097 118.545 119.070 -0.714 0.000 2.946 8 H HA 0.433 4.985 4.556 -0.006 0.000 0.365 8 H C -1.263 173.858 175.328 -0.345 0.000 1.197 8 H CA -0.946 54.783 56.048 -0.532 0.000 1.131 8 H CB 1.228 30.508 29.762 -0.803 0.000 1.849 8 H HN 0.382 nan 8.280 nan 0.000 0.555 9 D N 0.732 121.053 120.400 -0.132 0.000 2.772 9 D HA 0.184 4.820 4.640 -0.006 0.000 0.272 9 D C 1.123 177.346 176.300 -0.129 0.000 1.314 9 D CA -0.102 53.754 54.000 -0.241 0.000 0.835 9 D CB -0.351 40.223 40.800 -0.377 0.000 1.080 9 D HN 1.192 nan 8.370 nan 0.000 0.482 10 G N -0.345 108.557 108.800 0.170 0.000 2.175 10 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.265 10 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.265 10 G C 0.750 175.634 174.900 -0.027 0.000 0.979 10 G CA 0.126 45.272 45.100 0.077 0.000 0.663 10 G HN 0.812 nan 8.290 nan 0.000 0.533 11 G N -1.198 107.571 108.800 -0.052 0.000 2.716 11 G HA2 0.445 4.401 3.960 -0.006 0.000 0.251 11 G HA3 0.445 4.401 3.960 -0.006 0.000 0.251 11 G C 1.322 176.226 174.900 0.007 0.000 1.224 11 G CA 0.280 45.365 45.100 -0.025 0.000 0.891 11 G HN 0.727 nan 8.290 nan 0.000 0.561 12 V N 0.245 120.180 119.914 0.035 0.000 2.332 12 V HA -0.180 3.936 4.120 -0.006 0.000 0.248 12 V C 2.577 178.616 176.094 -0.092 0.000 1.055 12 V CA 2.504 64.752 62.300 -0.086 0.000 1.038 12 V CB -0.639 31.089 31.823 -0.158 0.000 0.651 12 V HN 0.715 nan 8.190 nan 0.000 0.450 13 D N -0.164 120.264 120.400 0.048 0.000 2.144 13 D HA -0.158 4.478 4.640 -0.006 0.000 0.199 13 D C 1.994 178.362 176.300 0.113 0.000 0.984 13 D CA 1.304 55.386 54.000 0.138 0.000 0.834 13 D CB -0.207 40.732 40.800 0.231 0.000 0.955 13 D HN 0.515 nan 8.370 nan 0.000 0.465 14 D N -0.205 120.240 120.400 0.076 0.000 2.117 14 D HA -0.135 4.502 4.640 -0.006 0.000 0.197 14 D C 1.921 178.158 176.300 -0.105 0.000 0.987 14 D CA 0.603 54.625 54.000 0.037 0.000 0.829 14 D CB 0.063 40.864 40.800 0.002 0.000 0.961 14 D HN 0.172 nan 8.370 nan 0.000 0.460 15 L N 0.974 122.125 121.223 -0.121 0.000 2.109 15 L HA -0.077 4.259 4.340 -0.006 0.000 0.207 15 L C 2.577 179.463 176.870 0.028 0.000 1.086 15 L CA 0.788 55.577 54.840 -0.085 0.000 0.760 15 L CB -1.079 40.950 42.059 -0.050 0.000 0.910 15 L HN -0.083 nan 8.230 nan 0.000 0.437 16 V N -0.991 118.910 119.914 -0.022 0.000 2.407 16 V HA -0.247 3.870 4.120 -0.006 0.000 0.248 16 V C 2.499 178.679 176.094 0.143 0.000 1.055 16 V CA 1.695 64.009 62.300 0.024 0.000 1.049 16 V CB -0.435 31.349 31.823 -0.065 0.000 0.662 16 V HN 0.413 nan 8.190 nan 0.000 0.455 17 S N -0.100 115.664 115.700 0.107 0.000 2.371 17 S HA -0.128 4.338 4.470 -0.006 0.000 0.224 17 S C 1.860 176.456 174.600 -0.005 0.000 1.029 17 S CA 1.359 59.591 58.200 0.054 0.000 0.978 17 S CB -0.358 62.897 63.200 0.093 0.000 0.833 17 S HN 0.440 nan 8.310 nan 0.000 0.466 18 L N 1.601 122.900 121.223 0.127 0.000 1.990 18 L HA -0.099 4.237 4.340 -0.006 0.000 0.213 18 L C 1.947 178.875 176.870 0.097 0.000 1.072 18 L CA 1.809 56.746 54.840 0.162 0.000 0.755 18 L CB -1.090 41.084 42.059 0.192 0.000 0.889 18 L HN 0.319 nan 8.230 nan 0.000 0.432 19 F N -0.257 119.705 119.950 0.021 0.000 2.091 19 F HA -0.276 4.247 4.527 -0.006 0.000 0.299 19 F C 2.026 177.767 175.800 -0.098 0.000 1.103 19 F CA 2.208 60.196 58.000 -0.020 0.000 1.228 19 F CB -0.480 38.546 39.000 0.043 0.000 0.984 19 F HN 0.122 nan 8.300 nan 0.000 0.477 20 L N -0.445 120.608 121.223 -0.285 0.000 2.109 20 L HA -0.164 4.172 4.340 -0.006 0.000 0.207 20 L C 2.516 179.170 176.870 -0.359 0.000 1.086 20 L CA 0.822 55.390 54.840 -0.453 0.000 0.760 20 L CB -0.769 41.126 42.059 -0.273 0.000 0.910 20 L HN 0.193 nan 8.230 nan 0.000 0.437 21 L N -0.285 120.788 121.223 -0.251 0.000 2.079 21 L HA -0.249 4.087 4.340 -0.006 0.000 0.210 21 L C 2.415 179.179 176.870 -0.177 0.000 1.081 21 L CA 1.255 55.968 54.840 -0.211 0.000 0.752 21 L CB -0.409 41.497 42.059 -0.255 0.000 0.896 21 L HN 0.283 nan 8.230 nan 0.000 0.433 22 L N -0.797 120.314 121.223 -0.186 0.000 2.362 22 L HA -0.160 4.177 4.340 -0.006 0.000 0.219 22 L C 2.247 179.008 176.870 -0.182 0.000 1.134 22 L CA 0.487 55.241 54.840 -0.144 0.000 0.807 22 L CB -0.271 41.731 42.059 -0.096 0.000 0.927 22 L HN 0.364 nan 8.230 nan 0.000 0.447 23 Q N -0.983 118.645 119.800 -0.286 0.000 2.384 23 Q HA 0.166 4.503 4.340 -0.006 0.000 0.207 23 Q C 0.562 176.454 176.000 -0.181 0.000 0.904 23 Q CA 0.321 55.965 55.803 -0.266 0.000 0.933 23 Q CB 0.130 28.621 28.738 -0.411 0.000 1.077 23 Q HN 0.426 nan 8.270 nan 0.000 0.522 24 M N 1.963 121.468 119.600 -0.158 0.000 2.251 24 M HA 0.010 4.486 4.480 -0.006 0.000 0.346 24 M C 0.391 176.664 176.300 -0.044 0.000 1.499 24 M CA 0.010 55.264 55.300 -0.076 0.000 1.128 24 M CB 0.665 33.238 32.600 -0.045 0.000 1.809 24 M HN -0.156 nan 8.290 nan 0.000 0.464 25 D N 1.296 121.682 120.400 -0.022 0.000 2.263 25 D HA -0.153 4.483 4.640 -0.006 0.000 0.208 25 D C 1.345 177.640 176.300 -0.007 0.000 0.971 25 D CA 1.160 55.152 54.000 -0.014 0.000 0.867 25 D CB -0.101 40.695 40.800 -0.007 0.000 0.929 25 D HN 0.674 nan 8.370 nan 0.000 0.492 26 N N 0.090 118.790 118.700 -0.000 0.000 2.412 26 N HA -0.038 4.698 4.740 -0.006 0.000 0.184 26 N C -0.586 174.923 175.510 -0.003 0.000 1.101 26 N CA 0.102 53.152 53.050 0.000 0.000 0.881 26 N CB 0.768 39.261 38.487 0.011 0.000 0.969 26 N HN -0.130 nan 8.380 nan 0.000 0.459 27 V N 1.076 120.986 119.914 -0.007 0.000 2.656 27 V HA 0.287 4.403 4.120 -0.006 0.000 0.307 27 V C -0.673 175.418 176.094 -0.006 0.000 1.051 27 V CA -0.837 61.459 62.300 -0.007 0.000 0.893 27 V CB 1.788 33.599 31.823 -0.020 0.000 0.999 27 V HN 0.147 nan 8.190 nan 0.000 0.426 28 E N 4.389 124.593 120.200 0.008 0.000 2.220 28 E HA 0.445 4.791 4.350 -0.006 0.000 0.256 28 E C -1.605 175.013 176.600 0.030 0.000 0.881 28 E CA -0.832 55.577 56.400 0.015 0.000 0.766 28 E CB 1.465 31.177 29.700 0.020 0.000 1.187 28 E HN 0.433 nan 8.360 nan 0.000 0.419 29 L N 4.802 126.039 121.223 0.024 0.000 2.433 29 L HA 0.125 4.461 4.340 -0.006 0.000 0.275 29 L C 1.596 178.497 176.870 0.053 0.000 1.128 29 L CA 0.570 55.433 54.840 0.038 0.000 0.875 29 L CB 0.744 42.822 42.059 0.032 0.000 1.171 29 L HN 0.836 nan 8.230 nan 0.000 0.463 30 T N -0.674 113.930 114.554 0.083 0.000 3.054 30 T HA 0.369 4.715 4.350 -0.006 0.000 0.259 30 T C 0.731 175.501 174.700 0.117 0.000 1.092 30 T CA 0.423 62.589 62.100 0.109 0.000 1.121 30 T CB 0.222 69.185 68.868 0.158 0.000 0.912 30 T HN 0.651 nan 8.240 nan 0.000 0.489 31 G N -0.177 108.634 108.800 0.019 0.000 2.616 31 G HA2 0.511 4.467 3.960 -0.006 0.000 0.294 31 G HA3 0.511 4.467 3.960 -0.006 0.000 0.294 31 G C -2.055 172.564 174.900 -0.468 0.000 1.489 31 G CA -0.642 44.413 45.100 -0.074 0.000 0.836 31 G HN 0.243 nan 8.290 nan 0.000 0.527 32 V N 0.827 120.594 119.914 -0.246 0.000 2.656 32 V HA 0.868 4.984 4.120 -0.006 0.000 0.307 32 V C 0.031 175.975 176.094 -0.249 0.000 1.051 32 V CA -0.529 61.607 62.300 -0.273 0.000 0.893 32 V CB 1.791 33.588 31.823 -0.044 0.000 0.999 32 V HN 1.359 nan 8.190 nan 0.000 0.426 33 S N 2.764 118.276 115.700 -0.313 0.000 2.569 33 S HA 0.881 5.347 4.470 -0.006 0.000 0.280 33 S C -1.201 173.121 174.600 -0.463 0.000 1.111 33 S CA -0.817 57.238 58.200 -0.241 0.000 0.887 33 S CB 2.061 65.280 63.200 0.030 0.000 1.095 33 S HN 0.458 nan 8.310 nan 0.000 0.476 34 V N 2.333 121.997 119.914 -0.417 0.000 2.540 34 V HA 0.575 4.691 4.120 -0.006 0.000 0.302 34 V C -0.526 175.374 176.094 -0.323 0.000 1.035 34 V CA -0.694 61.277 62.300 -0.549 0.000 0.873 34 V CB 1.498 33.048 31.823 -0.455 0.000 0.992 34 V HN 0.959 nan 8.190 nan 0.000 0.428 35 I N 6.646 127.012 120.570 -0.340 0.000 2.406 35 I HA 0.517 4.683 4.170 -0.006 0.000 0.290 35 I C -2.198 173.757 176.117 -0.269 0.000 0.999 35 I CA -2.633 58.528 61.300 -0.232 0.000 1.124 35 I CB 3.154 41.036 38.000 -0.197 0.000 1.289 35 I HN 0.463 nan 8.210 nan 0.000 0.441 36 P HA 0.190 nan 4.420 nan 0.000 0.226 36 P C -0.160 177.047 177.300 -0.154 0.000 1.783 36 P CA 0.079 63.091 63.100 -0.148 0.000 0.980 36 P CB 0.407 32.077 31.700 -0.050 0.000 1.967 37 A N 1.186 123.747 122.820 -0.433 0.000 2.265 37 A HA 0.076 4.392 4.320 -0.006 0.000 0.226 37 A C 1.435 178.682 177.584 -0.563 0.000 1.937 37 A CA 0.471 52.120 52.037 -0.647 0.000 0.771 37 A CB -0.834 17.346 19.000 -1.368 0.000 1.421 37 A HN 0.200 nan 8.150 nan 0.000 0.570 38 D N 0.046 119.844 120.400 -1.004 0.000 2.519 38 D HA 0.235 4.871 4.640 -0.006 0.000 0.238 38 D C -0.241 175.780 176.300 -0.465 0.000 1.192 38 D CA 0.404 53.795 54.000 -1.013 0.000 0.835 38 D CB -0.629 39.458 40.800 -1.189 0.000 0.975 38 D HN 0.574 nan 8.370 nan 0.000 0.490 39 C N -2.079 117.004 119.300 -0.362 0.000 3.312 39 C HA 0.528 4.985 4.460 -0.006 0.000 0.332 39 C C -0.792 174.037 174.990 -0.268 0.000 1.340 39 C CA -1.399 57.480 59.018 -0.232 0.000 1.265 39 C CB 0.012 27.633 27.740 -0.198 0.000 1.563 39 C HN 0.042 nan 8.230 nan 0.000 0.471 40 Y N 1.286 121.484 120.300 -0.170 0.000 2.309 40 Y HA 0.434 4.980 4.550 -0.007 0.000 0.327 40 Y C 1.359 177.134 175.900 -0.210 0.000 1.172 40 Y CA -0.008 58.006 58.100 -0.144 0.000 1.280 40 Y CB 0.853 39.246 38.460 -0.111 0.000 1.234 40 Y HN 0.809 nan 8.280 nan 0.000 0.512 41 L N 1.726 122.948 121.223 -0.001 0.000 2.017 41 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 41 L C 1.930 178.757 176.870 -0.072 0.000 1.073 41 L CA 1.854 56.661 54.840 -0.055 0.000 0.745 41 L CB -0.406 41.643 42.059 -0.018 0.000 0.894 41 L HN 0.651 nan 8.230 nan 0.000 0.432 42 E N 0.263 120.438 120.200 -0.041 0.000 2.038 42 E HA -0.162 4.185 4.350 -0.006 0.000 0.195 42 E C -0.185 176.339 176.600 -0.126 0.000 1.000 42 E CA 1.914 58.283 56.400 -0.052 0.000 0.803 42 E CB -1.924 27.784 29.700 0.013 0.000 0.750 42 E HN 0.510 nan 8.360 nan 0.000 0.448 43 P HA -0.070 nan 4.420 nan 0.000 0.217 43 P C 1.246 178.429 177.300 -0.194 0.000 1.150 43 P CA 1.711 64.614 63.100 -0.328 0.000 0.832 43 P CB 0.015 31.210 31.700 -0.842 0.000 0.787 44 A N -0.093 122.616 122.820 -0.187 0.000 1.898 44 A HA -0.116 4.201 4.320 -0.006 0.000 0.216 44 A C 2.329 179.888 177.584 -0.042 0.000 1.181 44 A CA 1.629 53.614 52.037 -0.086 0.000 0.620 44 A CB -1.270 17.669 19.000 -0.102 0.000 0.819 44 A HN -0.004 nan 8.150 nan 0.000 0.442 45 M N -0.319 119.236 119.600 -0.076 0.000 2.065 45 M HA -0.128 4.348 4.480 -0.006 0.000 0.259 45 M C 2.525 178.810 176.300 -0.024 0.000 1.069 45 M CA 2.007 57.273 55.300 -0.056 0.000 1.110 45 M CB -1.509 31.055 32.600 -0.060 0.000 1.328 45 M HN 0.536 nan 8.290 nan 0.000 0.405 46 S N 0.209 115.893 115.700 -0.027 0.000 2.348 46 S HA -0.092 4.374 4.470 -0.006 0.000 0.221 46 S C 2.041 176.646 174.600 0.007 0.000 1.033 46 S CA 1.653 59.847 58.200 -0.009 0.000 1.010 46 S CB -0.217 62.978 63.200 -0.009 0.000 0.891 46 S HN 0.481 nan 8.310 nan 0.000 0.442 47 A N 0.788 123.614 122.820 0.011 0.000 1.908 47 A HA -0.045 4.271 4.320 -0.006 0.000 0.218 47 A C 2.429 180.055 177.584 0.069 0.000 1.181 47 A CA 2.193 54.257 52.037 0.045 0.000 0.627 47 A CB -1.221 17.805 19.000 0.043 0.000 0.818 47 A HN 0.591 nan 8.150 nan 0.000 0.445 48 S N -0.321 115.424 115.700 0.074 0.000 2.359 48 S HA -0.193 4.273 4.470 -0.006 0.000 0.224 48 S C 2.061 176.700 174.600 0.065 0.000 1.035 48 S CA 1.601 59.862 58.200 0.101 0.000 1.018 48 S CB -0.336 62.948 63.200 0.141 0.000 0.876 48 S HN 0.635 nan 8.310 nan 0.000 0.448 49 R N 1.205 121.724 120.500 0.032 0.000 2.081 49 R HA -0.014 4.322 4.340 -0.006 0.000 0.235 49 R C 2.334 178.632 176.300 -0.004 0.000 1.131 49 R CA 1.270 57.375 56.100 0.008 0.000 0.960 49 R CB -0.207 30.091 30.300 -0.003 0.000 0.856 49 R HN 0.355 nan 8.270 nan 0.000 0.436 50 K N 0.296 120.695 120.400 -0.001 0.000 2.148 50 K HA -0.047 4.269 4.320 -0.006 0.000 0.204 50 K C 2.010 178.584 176.600 -0.043 0.000 1.050 50 K CA 1.033 57.302 56.287 -0.031 0.000 0.942 50 K CB -0.013 32.476 32.500 -0.018 0.000 0.724 50 K HN 0.159 nan 8.250 nan 0.000 0.446 51 I N 0.795 121.388 120.570 0.038 0.000 2.353 51 I HA -0.236 3.930 4.170 -0.006 0.000 0.248 51 I C 2.078 178.264 176.117 0.117 0.000 1.119 51 I CA 1.099 62.476 61.300 0.129 0.000 1.417 51 I CB -0.117 38.020 38.000 0.228 0.000 1.078 51 I HN 0.080 nan 8.210 nan 0.000 0.421 52 I N 0.514 121.124 120.570 0.067 0.000 2.252 52 I HA -0.283 3.883 4.170 -0.006 0.000 0.245 52 I C 2.059 178.164 176.117 -0.021 0.000 1.102 52 I CA 1.283 62.607 61.300 0.039 0.000 1.385 52 I CB -0.460 37.558 38.000 0.029 0.000 1.064 52 I HN 0.185 nan 8.210 nan 0.000 0.414 53 D N 0.577 120.940 120.400 -0.061 0.000 2.106 53 D HA -0.232 4.404 4.640 -0.006 0.000 0.191 53 D C 2.249 178.446 176.300 -0.172 0.000 0.997 53 D CA 1.364 55.300 54.000 -0.106 0.000 0.834 53 D CB -0.222 40.511 40.800 -0.111 0.000 0.956 53 D HN 0.100 nan 8.370 nan 0.000 0.448 54 R N -0.561 119.771 120.500 -0.280 0.000 2.073 54 R HA 0.039 4.375 4.340 -0.006 0.000 0.229 54 R C 1.362 177.273 176.300 -0.649 0.000 1.120 54 R CA 1.176 56.920 56.100 -0.594 0.000 0.967 54 R CB -0.316 29.414 30.300 -0.950 0.000 0.862 54 R HN 0.221 nan 8.270 nan 0.000 0.436 55 F N -1.167 118.753 119.950 -0.049 0.000 2.729 55 F HA 0.466 4.989 4.527 -0.006 0.000 0.315 55 F C 1.041 176.810 175.800 -0.052 0.000 1.102 55 F CA -0.317 57.669 58.000 -0.023 0.000 1.204 55 F CB 0.809 39.862 39.000 0.088 0.000 1.052 55 F HN 0.075 nan 8.300 nan 0.000 0.551 56 G N 0.540 109.382 108.800 0.070 0.000 2.557 56 G HA2 0.517 4.473 3.960 -0.006 0.000 0.292 56 G HA3 0.517 4.473 3.960 -0.006 0.000 0.292 56 G C 0.300 175.201 174.900 0.002 0.000 1.237 56 G CA 0.413 45.531 45.100 0.029 0.000 0.978 56 G HN 0.168 nan 8.290 nan 0.000 0.498 57 K N -1.167 119.230 120.400 -0.005 0.000 2.831 57 K HA 0.601 4.918 4.320 -0.006 0.000 0.251 57 K C 1.477 178.071 176.600 -0.011 0.000 1.221 57 K CA 0.988 57.269 56.287 -0.010 0.000 0.976 57 K CB -1.305 31.188 32.500 -0.010 0.000 1.745 57 K HN 1.172 nan 8.250 nan 0.000 0.414 58 N N 0.500 119.197 118.700 -0.005 0.000 2.288 58 N HA 0.327 5.064 4.740 -0.006 0.000 0.237 58 N C 0.489 175.996 175.510 -0.005 0.000 1.311 58 N CA 0.457 53.506 53.050 -0.002 0.000 0.909 58 N CB 0.253 nan 38.487 nan 0.000 1.167 58 N HN 0.677 nan 8.380 nan 0.000 0.476 59 T N 0.201 114.753 114.554 -0.004 0.000 2.737 59 T HA 0.488 4.834 4.350 -0.006 0.000 0.296 59 T C 0.130 174.837 174.700 0.013 0.000 0.922 59 T CA -0.146 61.948 62.100 -0.010 0.000 1.079 59 T CB -1.612 67.247 68.868 -0.015 0.000 0.892 59 T HN 0.619 nan 8.240 nan 0.000 0.514 60 I N 1.312 121.890 120.570 0.013 0.000 3.108 60 I HA 0.759 4.925 4.170 -0.006 0.000 0.312 60 I C -0.450 175.692 176.117 0.042 0.000 1.095 60 I CA -1.378 59.949 61.300 0.044 0.000 1.000 60 I CB 2.305 40.335 38.000 0.051 0.000 1.229 60 I HN 0.404 nan 8.210 nan 0.000 0.454 61 E N 1.302 121.551 120.200 0.083 0.000 2.222 61 E HA 0.651 4.997 4.350 -0.006 0.000 0.267 61 E C -1.396 175.203 176.600 -0.002 0.000 0.963 61 E CA -1.008 55.427 56.400 0.058 0.000 0.837 61 E CB 2.752 32.510 29.700 0.097 0.000 1.183 61 E HN 0.431 nan 8.360 nan 0.000 0.403 62 V N 1.491 121.368 119.914 -0.063 0.000 2.448 62 V HA 0.592 4.708 4.120 -0.006 0.000 0.295 62 V C -0.354 175.607 176.094 -0.221 0.000 1.025 62 V CA -0.773 61.452 62.300 -0.125 0.000 0.859 62 V CB 1.310 33.092 31.823 -0.069 0.000 0.988 62 V HN 0.743 nan 8.190 nan 0.000 0.431 63 A N 3.663 126.274 122.820 -0.349 0.000 2.312 63 A HA 0.899 5.216 4.320 -0.006 0.000 0.326 63 A C 0.232 177.712 177.584 -0.172 0.000 1.172 63 A CA -0.347 51.491 52.037 -0.332 0.000 0.821 63 A CB 1.188 19.849 19.000 -0.565 0.000 1.166 63 A HN 1.317 nan 8.150 nan 0.000 0.493 64 A N 1.708 124.462 122.820 -0.110 0.000 2.320 64 A HA 0.578 4.895 4.320 -0.006 0.000 0.287 64 A C 0.658 178.228 177.584 -0.023 0.000 1.181 64 A CA -0.033 51.960 52.037 -0.072 0.000 0.831 64 A CB 0.152 19.125 19.000 -0.045 0.000 1.102 64 A HN 1.226 nan 8.150 nan 0.000 0.513 65 S N 0.871 116.559 115.700 -0.020 0.000 2.572 65 S HA 0.089 4.555 4.470 -0.006 0.000 0.279 65 S C 1.016 175.652 174.600 0.059 0.000 1.341 65 S CA 0.130 58.356 58.200 0.043 0.000 1.043 65 S CB -0.068 63.147 63.200 0.025 0.000 0.887 65 S HN 0.827 nan 8.310 nan 0.000 0.516 66 N N 1.839 120.597 118.700 0.096 0.000 2.282 66 N HA 0.140 4.876 4.740 -0.006 0.000 0.240 66 N C -0.465 175.081 175.510 0.060 0.000 1.182 66 N CA -0.607 52.488 53.050 0.076 0.000 0.874 66 N CB 0.485 39.021 38.487 0.081 0.000 1.126 66 N HN 0.244 nan 8.380 nan 0.000 0.516 67 S N 1.004 116.752 115.700 0.081 0.000 2.585 67 S HA 0.253 4.719 4.470 -0.006 0.000 0.273 67 S C 0.082 174.774 174.600 0.152 0.000 1.339 67 S CA -0.274 57.980 58.200 0.090 0.000 1.028 67 S CB 0.923 64.218 63.200 0.159 0.000 0.906 67 S HN 0.326 nan 8.310 nan 0.000 0.528 68 R N 0.380 120.913 120.500 0.055 0.000 2.670 68 R HA 0.555 4.891 4.340 -0.006 0.000 0.289 68 R C 0.235 176.297 176.300 -0.395 0.000 0.965 68 R CA -0.700 55.368 56.100 -0.053 0.000 0.899 68 R CB 1.705 31.946 30.300 -0.098 0.000 1.173 68 R HN 0.693 nan 8.270 nan 0.000 0.456 69 G N 0.768 109.050 108.800 -0.864 0.000 2.448 69 G HA2 0.097 4.053 3.960 -0.006 0.000 0.285 69 G HA3 0.097 4.053 3.960 -0.006 0.000 0.285 69 G C 0.262 174.598 174.900 -0.941 0.000 1.176 69 G CA -0.392 43.604 45.100 -1.840 0.000 0.852 69 G HN 0.594 nan 8.290 nan 0.000 0.530 70 K N 0.092 119.989 120.400 -0.839 0.000 2.076 70 K HA 0.014 4.330 4.320 -0.006 0.000 0.204 70 K C 0.062 176.336 176.600 -0.542 0.000 1.051 70 K CA 0.748 56.704 56.287 -0.550 0.000 0.949 70 K CB 0.067 32.288 32.500 -0.465 0.000 0.726 70 K HN 0.424 nan 8.250 nan 0.000 0.443 71 N N 1.598 119.890 118.700 -0.679 0.000 2.716 71 N HA 0.267 5.003 4.740 -0.006 0.000 0.253 71 N C -2.861 172.520 175.510 -0.215 0.000 1.170 71 N CA -1.388 51.348 53.050 -0.522 0.000 0.807 71 N CB 1.784 39.607 38.487 -1.107 0.000 1.183 71 N HN -0.002 nan 8.380 nan 0.000 0.524 72 P HA 0.100 nan 4.420 nan 0.000 0.267 72 P C -0.036 177.439 177.300 0.293 0.000 1.200 72 P CA 0.106 63.326 63.100 0.199 0.000 0.772 72 P CB 0.422 32.173 31.700 0.086 0.000 0.855 73 F N 2.620 122.634 119.950 0.106 0.000 2.444 73 F HA 0.211 4.734 4.527 -0.007 0.000 0.331 73 F C -1.311 174.243 175.800 -0.410 0.000 1.167 73 F CA -1.384 56.315 58.000 -0.501 0.000 1.262 73 F CB -0.819 37.886 39.000 -0.492 0.000 1.196 73 F HN 0.248 nan 8.300 nan 0.000 0.583 74 P HA -0.029 nan 4.420 nan 0.000 0.265 74 P C 0.418 177.594 177.300 -0.207 0.000 1.193 74 P CA 0.056 62.902 63.100 -0.423 0.000 0.765 74 P CB 0.553 31.698 31.700 -0.924 0.000 0.823 75 K N 3.161 123.529 120.400 -0.053 0.000 2.103 75 K HA -0.253 4.063 4.320 -0.006 0.000 0.207 75 K C 1.799 178.479 176.600 0.133 0.000 1.048 75 K CA 2.299 58.636 56.287 0.082 0.000 0.930 75 K CB -0.634 31.948 32.500 0.137 0.000 0.716 75 K HN 0.540 nan 8.250 nan 0.000 0.444 76 D N -0.033 120.431 120.400 0.107 0.000 2.144 76 D HA -0.189 4.447 4.640 -0.006 0.000 0.199 76 D C 1.562 177.996 176.300 0.224 0.000 0.984 76 D CA 1.386 55.513 54.000 0.212 0.000 0.834 76 D CB -0.671 40.285 40.800 0.260 0.000 0.955 76 D HN 0.396 nan 8.370 nan 0.000 0.465 77 W N 0.828 122.034 121.300 -0.155 0.000 2.388 77 W HA 0.099 4.755 4.660 -0.006 0.000 0.294 77 W C 2.578 178.817 176.519 -0.467 0.000 1.212 77 W CA 0.320 57.401 57.345 -0.441 0.000 1.271 77 W CB -0.636 28.658 29.460 -0.276 0.000 1.126 77 W HN 0.210 nan 8.180 nan 0.000 0.535 78 R N -0.376 120.133 120.500 0.015 0.000 2.193 78 R HA -0.120 4.216 4.340 -0.006 0.000 0.229 78 R C 1.936 178.345 176.300 0.182 0.000 1.110 78 R CA 1.061 57.168 56.100 0.011 0.000 0.988 78 R CB -0.442 29.838 30.300 -0.034 0.000 0.871 78 R HN 0.095 nan 8.270 nan 0.000 0.458 79 M N -0.390 119.330 119.600 0.199 0.000 2.374 79 M HA -0.094 4.382 4.480 -0.006 0.000 0.264 79 M C 1.552 177.737 176.300 -0.191 0.000 1.067 79 M CA 1.435 56.837 55.300 0.169 0.000 1.103 79 M CB -0.932 31.742 32.600 0.123 0.000 1.402 79 M HN 0.302 nan 8.290 nan 0.000 0.444 80 H N -0.097 118.837 119.070 -0.226 0.000 2.422 80 H HA -0.091 4.462 4.556 -0.006 0.000 0.298 80 H C 2.058 177.233 175.328 -0.255 0.000 1.098 80 H CA 1.017 56.916 56.048 -0.247 0.000 1.315 80 H CB 0.208 29.967 29.762 -0.004 0.000 1.382 80 H HN 0.452 nan 8.280 nan 0.000 0.523 81 A N 0.937 123.695 122.820 -0.103 0.000 1.972 81 A HA -0.153 4.164 4.320 -0.006 0.000 0.219 81 A C 1.987 179.459 177.584 -0.186 0.000 1.169 81 A CA 1.015 52.964 52.037 -0.147 0.000 0.635 81 A CB -0.960 17.926 19.000 -0.190 0.000 0.810 81 A HN 0.310 nan 8.150 nan 0.000 0.446 82 F N -1.032 118.792 119.950 -0.209 0.000 2.154 82 F HA -0.283 4.240 4.527 -0.007 0.000 0.301 82 F C 2.256 178.062 175.800 0.011 0.000 1.087 82 F CA 1.907 59.815 58.000 -0.153 0.000 1.274 82 F CB -0.535 38.319 39.000 -0.243 0.000 1.009 82 F HN 0.377 nan 8.300 nan 0.000 0.485 83 Y N -1.441 118.980 120.300 0.202 0.000 2.184 83 Y HA -0.168 4.379 4.550 -0.006 0.000 0.290 83 Y C 2.427 178.354 175.900 0.044 0.000 1.129 83 Y CA 0.422 58.579 58.100 0.094 0.000 1.144 83 Y CB -0.832 37.654 38.460 0.042 0.000 0.995 83 Y HN -0.217 nan 8.280 nan 0.000 0.513 84 V N 0.543 120.551 119.914 0.157 0.000 2.295 84 V HA -0.321 3.795 4.120 -0.006 0.000 0.246 84 V C 1.786 177.945 176.094 0.107 0.000 1.049 84 V CA 2.294 64.642 62.300 0.079 0.000 1.024 84 V CB -0.642 31.191 31.823 0.017 0.000 0.648 84 V HN 0.380 nan 8.190 nan 0.000 0.447 85 D N 0.268 120.718 120.400 0.084 0.000 2.221 85 D HA -0.123 4.513 4.640 -0.006 0.000 0.204 85 D C 1.847 178.203 176.300 0.093 0.000 0.982 85 D CA 1.254 55.298 54.000 0.073 0.000 0.857 85 D CB -0.075 40.744 40.800 0.032 0.000 0.934 85 D HN 0.431 nan 8.370 nan 0.000 0.475 86 A N -0.412 122.483 122.820 0.125 0.000 2.218 86 A HA 0.202 4.518 4.320 -0.006 0.000 0.209 86 A C 0.805 178.444 177.584 0.092 0.000 1.168 86 A CA -0.222 51.884 52.037 0.114 0.000 0.804 86 A CB -0.295 18.794 19.000 0.148 0.000 0.834 86 A HN 0.236 nan 8.150 nan 0.000 0.482 87 L N 0.312 121.595 121.223 0.101 0.000 2.455 87 L HA 0.097 4.433 4.340 -0.006 0.000 0.272 87 L C -1.395 175.519 176.870 0.074 0.000 1.174 87 L CA -1.451 53.444 54.840 0.093 0.000 0.869 87 L CB 0.594 42.734 42.059 0.135 0.000 1.130 87 L HN 0.087 nan 8.230 nan 0.000 0.474 88 P HA -0.251 nan 4.420 nan 0.000 0.216 88 P C 1.688 179.001 177.300 0.022 0.000 1.157 88 P CA 1.160 64.279 63.100 0.031 0.000 0.880 88 P CB 0.165 31.880 31.700 0.025 0.000 0.791 89 I N -1.163 119.433 120.570 0.045 0.000 2.181 89 I HA -0.251 3.915 4.170 -0.006 0.000 0.247 89 I C 1.810 177.890 176.117 -0.062 0.000 1.081 89 I CA 1.833 63.142 61.300 0.015 0.000 1.340 89 I CB -0.559 37.504 38.000 0.104 0.000 1.036 89 I HN -0.131 nan 8.210 nan 0.000 0.417 90 L N 0.022 121.237 121.223 -0.014 0.000 2.509 90 L HA 0.060 4.396 4.340 -0.006 0.000 0.222 90 L C 1.402 178.244 176.870 -0.046 0.000 1.123 90 L CA 0.327 55.136 54.840 -0.052 0.000 0.856 90 L CB -0.511 41.568 42.059 0.032 0.000 0.985 90 L HN 0.331 nan 8.230 nan 0.000 0.456 91 N N -0.468 118.217 118.700 -0.025 0.000 2.184 91 N HA -0.057 4.679 4.740 -0.006 0.000 0.206 91 N C 1.366 176.857 175.510 -0.032 0.000 1.151 91 N CA 0.109 53.148 53.050 -0.020 0.000 0.878 91 N CB 0.746 39.237 38.487 0.005 0.000 1.014 91 N HN 0.340 nan 8.380 nan 0.000 0.512 92 E N 1.492 121.664 120.200 -0.047 0.000 2.160 92 E HA -0.154 4.192 4.350 -0.006 0.000 0.195 92 E C 1.700 178.268 176.600 -0.053 0.000 0.991 92 E CA 1.333 57.704 56.400 -0.047 0.000 0.810 92 E CB 0.204 29.869 29.700 -0.059 0.000 0.742 92 E HN 0.258 nan 8.360 nan 0.000 0.466 93 S N -1.033 114.625 115.700 -0.069 0.000 2.489 93 S HA 0.060 4.527 4.470 -0.006 0.000 0.228 93 S C 1.654 176.226 174.600 -0.046 0.000 0.995 93 S CA 0.753 58.913 58.200 -0.066 0.000 0.934 93 S CB 0.066 63.213 63.200 -0.088 0.000 0.771 93 S HN 0.498 nan 8.310 nan 0.000 0.522 94 G N 0.029 108.807 108.800 -0.037 0.000 2.168 94 G HA2 -0.002 3.955 3.960 -0.006 0.000 0.257 94 G HA3 -0.002 3.955 3.960 -0.006 0.000 0.257 94 G C 0.068 174.955 174.900 -0.021 0.000 0.997 94 G CA 0.711 45.797 45.100 -0.023 0.000 0.708 94 G HN 1.316 nan 8.290 nan 0.000 0.520 95 K N -1.231 119.152 120.400 -0.029 0.000 2.546 95 K HA 0.859 5.175 4.320 -0.006 0.000 0.264 95 K C -0.702 175.879 176.600 -0.032 0.000 0.937 95 K CA 0.004 56.276 56.287 -0.025 0.000 0.833 95 K CB 2.088 34.570 32.500 -0.029 0.000 1.378 95 K HN 1.245 nan 8.250 nan 0.000 0.432 96 V N 2.995 122.896 119.914 -0.022 0.000 2.350 96 V HA 0.297 4.413 4.120 -0.006 0.000 0.285 96 V C 0.902 176.975 176.094 -0.035 0.000 1.014 96 V CA -0.591 61.692 62.300 -0.028 0.000 0.831 96 V CB 0.915 32.731 31.823 -0.010 0.000 1.000 96 V HN 0.717 nan 8.190 nan 0.000 0.433 97 V N 2.630 122.502 119.914 -0.070 0.000 2.575 97 V HA -0.018 4.098 4.120 -0.006 0.000 0.242 97 V C 1.585 177.551 176.094 -0.213 0.000 1.045 97 V CA 1.513 63.742 62.300 -0.118 0.000 1.065 97 V CB 0.070 31.825 31.823 -0.112 0.000 0.717 97 V HN 0.967 nan 8.190 nan 0.000 0.467 98 T N 0.165 114.627 114.554 -0.153 0.000 2.916 98 T HA 0.047 4.393 4.350 -0.006 0.000 0.303 98 T C -0.000 174.631 174.700 -0.115 0.000 1.025 98 T CA -0.220 61.780 62.100 -0.168 0.000 1.142 98 T CB 0.113 68.937 68.868 -0.074 0.000 0.947 98 T HN 0.359 nan 8.240 nan 0.000 0.544 99 H N 2.333 121.399 119.070 -0.006 0.000 2.582 99 H HA 0.315 4.867 4.556 -0.006 0.000 0.345 99 H C 0.213 175.525 175.328 -0.026 0.000 1.104 99 H CA -0.861 55.180 56.048 -0.010 0.000 1.390 99 H CB 1.030 30.792 29.762 -0.001 0.000 1.461 99 H HN 0.512 nan 8.280 nan 0.000 0.551 100 V N 2.747 122.728 119.914 0.112 0.000 2.529 100 V HA 0.093 4.209 4.120 -0.006 0.000 0.292 100 V C 1.089 177.187 176.094 0.006 0.000 1.028 100 V CA -0.353 61.958 62.300 0.019 0.000 1.074 100 V CB 0.189 32.012 31.823 0.000 0.000 0.958 100 V HN 0.915 nan 8.190 nan 0.000 0.481 101 A N 4.673 127.456 122.820 -0.062 0.000 2.466 101 A HA 0.504 4.820 4.320 -0.006 0.000 0.238 101 A C 1.530 179.099 177.584 -0.026 0.000 1.074 101 A CA 0.407 52.410 52.037 -0.056 0.000 0.774 101 A CB 0.227 19.083 19.000 -0.241 0.000 1.015 101 A HN 1.287 nan 8.150 nan 0.000 0.498 102 A N 1.601 124.428 122.820 0.012 0.000 1.929 102 A HA 0.052 4.368 4.320 -0.006 0.000 0.216 102 A C 1.188 178.790 177.584 0.030 0.000 1.176 102 A CA 1.195 53.240 52.037 0.013 0.000 0.628 102 A CB -0.204 18.805 19.000 0.016 0.000 0.816 102 A HN 0.765 nan 8.150 nan 0.000 0.444 103 K N 0.553 120.988 120.400 0.059 0.000 2.098 103 K HA 0.374 4.690 4.320 -0.006 0.000 0.261 103 K C -2.643 173.992 176.600 0.058 0.000 0.987 103 K CA -2.239 54.101 56.287 0.087 0.000 0.916 103 K CB 0.692 33.275 32.500 0.138 0.000 1.039 103 K HN 0.135 nan 8.250 nan 0.000 0.455 104 P HA -0.041 nan 4.420 nan 0.000 0.272 104 P C 0.013 177.323 177.300 0.016 0.000 1.230 104 P CA 0.035 63.139 63.100 0.007 0.000 0.788 104 P CB 0.745 32.440 31.700 -0.008 0.000 0.949 105 A N 2.223 125.093 122.820 0.082 0.000 1.927 105 A HA -0.273 4.043 4.320 -0.006 0.000 0.220 105 A C 2.082 179.790 177.584 0.207 0.000 1.185 105 A CA 2.509 54.646 52.037 0.166 0.000 0.639 105 A CB -2.153 16.928 19.000 0.135 0.000 0.820 105 A HN 0.852 nan 8.150 nan 0.000 0.451 106 H N -2.856 116.250 119.070 0.060 0.000 2.389 106 H HA -0.066 4.486 4.556 -0.006 0.000 0.299 106 H C 1.891 177.273 175.328 0.091 0.000 1.081 106 H CA 1.609 57.681 56.048 0.041 0.000 1.345 106 H CB -0.607 29.137 29.762 -0.029 0.000 1.393 106 H HN 0.715 nan 8.280 nan 0.000 0.520 107 H N -0.791 118.057 119.070 -0.371 0.000 2.403 107 H HA -0.094 4.458 4.556 -0.006 0.000 0.298 107 H C 2.159 177.465 175.328 -0.037 0.000 1.059 107 H CA 0.756 56.675 56.048 -0.214 0.000 1.363 107 H CB 0.008 29.605 29.762 -0.274 0.000 1.410 107 H HN 0.510 nan 8.280 nan 0.000 0.528 108 H N 0.776 119.883 119.070 0.061 0.000 2.352 108 H HA -0.143 4.409 4.556 -0.006 0.000 0.299 108 H C 2.227 177.578 175.328 0.039 0.000 1.097 108 H CA 1.304 57.404 56.048 0.086 0.000 1.311 108 H CB 0.019 29.864 29.762 0.138 0.000 1.377 108 H HN 0.265 nan 8.280 nan 0.000 0.504 109 L N 1.318 122.501 121.223 -0.066 0.000 2.017 109 L HA -0.139 4.198 4.340 -0.006 0.000 0.208 109 L C 2.474 179.175 176.870 -0.281 0.000 1.073 109 L CA 1.365 55.937 54.840 -0.447 0.000 0.745 109 L CB -0.988 40.878 42.059 -0.321 0.000 0.894 109 L HN 0.301 nan 8.230 nan 0.000 0.432 110 I N -0.364 120.149 120.570 -0.094 0.000 2.127 110 I HA -0.330 3.836 4.170 -0.006 0.000 0.241 110 I C 2.602 178.680 176.117 -0.065 0.000 1.075 110 I CA 1.912 63.185 61.300 -0.045 0.000 1.334 110 I CB -0.425 37.593 38.000 0.030 0.000 1.040 110 I HN 0.448 nan 8.210 nan 0.000 0.405 111 E N 0.414 120.576 120.200 -0.063 0.000 2.077 111 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 111 E C 2.074 178.626 176.600 -0.080 0.000 0.989 111 E CA 1.966 58.331 56.400 -0.058 0.000 0.800 111 E CB 0.073 29.753 29.700 -0.033 0.000 0.746 111 E HN 0.457 nan 8.360 nan 0.000 0.452 112 T N 1.488 115.950 114.554 -0.153 0.000 2.737 112 T HA -0.131 4.215 4.350 -0.006 0.000 0.265 112 T C 1.978 176.642 174.700 -0.059 0.000 1.038 112 T CA 1.052 63.082 62.100 -0.117 0.000 1.144 112 T CB -0.262 68.519 68.868 -0.145 0.000 0.866 112 T HN 0.124 nan 8.240 nan 0.000 0.434 113 L N 0.280 121.446 121.223 -0.095 0.000 2.012 113 L HA -0.059 4.277 4.340 -0.006 0.000 0.210 113 L C 2.469 179.326 176.870 -0.022 0.000 1.073 113 L CA 1.282 56.094 54.840 -0.047 0.000 0.748 113 L CB -0.471 41.550 42.059 -0.064 0.000 0.891 113 L HN 0.236 nan 8.230 nan 0.000 0.431 114 L N -0.784 120.421 121.223 -0.030 0.000 2.217 114 L HA -0.187 4.149 4.340 -0.006 0.000 0.211 114 L C 3.015 179.879 176.870 -0.011 0.000 1.107 114 L CA 1.172 56.002 54.840 -0.018 0.000 0.783 114 L CB -0.682 41.364 42.059 -0.021 0.000 0.919 114 L HN 0.377 nan 8.230 nan 0.000 0.442 115 Q N -0.011 119.782 119.800 -0.011 0.000 2.398 115 Q HA -0.002 4.334 4.340 -0.006 0.000 0.204 115 Q C 1.281 177.286 176.000 0.008 0.000 0.932 115 Q CA 0.929 56.731 55.803 -0.002 0.000 0.916 115 Q CB -0.779 27.959 28.738 -0.001 0.000 1.024 115 Q HN 0.561 nan 8.270 nan 0.000 0.504 116 T N -1.561 113.000 114.554 0.013 0.000 2.832 116 T HA 0.258 4.605 4.350 -0.006 0.000 0.296 116 T C 0.602 175.313 174.700 0.018 0.000 0.968 116 T CA -0.292 61.821 62.100 0.022 0.000 1.107 116 T CB 1.174 70.064 68.868 0.036 0.000 0.916 116 T HN 0.309 nan 8.240 nan 0.000 0.517 117 E N 2.186 122.396 120.200 0.017 0.000 2.038 117 E HA -0.075 4.271 4.350 -0.006 0.000 0.195 117 E C 0.491 177.100 176.600 0.015 0.000 1.000 117 E CA 1.379 57.788 56.400 0.014 0.000 0.803 117 E CB -0.049 29.659 29.700 0.013 0.000 0.750 117 E HN 0.782 nan 8.360 nan 0.000 0.448 118 E N 1.098 121.310 120.200 0.020 0.000 2.392 118 E HA 0.093 4.439 4.350 -0.006 0.000 0.259 118 E C -0.139 176.477 176.600 0.026 0.000 1.108 118 E CA 0.067 56.480 56.400 0.021 0.000 0.916 118 E CB 0.517 30.232 29.700 0.024 0.000 0.989 118 E HN -0.050 nan 8.360 nan 0.000 0.432 119 K N 0.571 120.986 120.400 0.026 0.000 2.414 119 K HA 0.165 4.481 4.320 -0.006 0.000 0.272 119 K C 0.192 176.821 176.600 0.048 0.000 0.993 119 K CA 0.128 56.435 56.287 0.033 0.000 0.964 119 K CB 0.551 33.069 32.500 0.029 0.000 0.925 119 K HN 0.418 nan 8.250 nan 0.000 0.487 120 T N 0.465 115.057 114.554 0.064 0.000 2.885 120 T HA 0.222 4.568 4.350 -0.006 0.000 0.285 120 T C -0.521 174.248 174.700 0.115 0.000 1.019 120 T CA -0.778 61.379 62.100 0.094 0.000 1.010 120 T CB 1.178 70.118 68.868 0.120 0.000 1.022 120 T HN 0.429 nan 8.240 nan 0.000 0.466 121 T N 5.363 119.996 114.554 0.130 0.000 2.761 121 T HA 0.398 4.744 4.350 -0.006 0.000 0.296 121 T C 0.072 174.917 174.700 0.241 0.000 0.934 121 T CA -0.387 61.806 62.100 0.155 0.000 1.091 121 T CB 0.008 68.950 68.868 0.123 0.000 0.896 121 T HN 0.452 nan 8.240 nan 0.000 0.515 122 L N 4.271 125.662 121.223 0.280 0.000 2.305 122 L HA 0.479 4.816 4.340 -0.006 0.000 0.281 122 L C -0.004 177.172 176.870 0.510 0.000 1.085 122 L CA -0.611 54.500 54.840 0.451 0.000 0.813 122 L CB 0.787 43.097 42.059 0.417 0.000 1.157 122 L HN 0.379 nan 8.230 nan 0.000 0.436 123 L N 4.298 125.886 121.223 0.608 0.000 2.316 123 L HA 0.507 4.843 4.340 -0.006 0.000 0.280 123 L C -1.449 175.886 176.870 0.775 0.000 1.006 123 L CA -0.355 54.843 54.840 0.596 0.000 0.836 123 L CB 1.183 43.469 42.059 0.379 0.000 1.221 123 L HN 0.403 nan 8.230 nan 0.000 0.418 124 F N 1.952 122.200 119.950 0.497 0.000 2.449 124 F HA 0.349 4.872 4.527 -0.007 0.000 0.342 124 F C 1.087 177.230 175.800 0.572 0.000 1.127 124 F CA -0.643 57.653 58.000 0.492 0.000 0.975 124 F CB 2.199 41.438 39.000 0.398 0.000 1.146 124 F HN 0.438 nan 8.300 nan 0.000 0.444 125 T N -1.391 113.482 114.554 0.531 0.000 3.040 125 T HA 0.470 4.816 4.350 -0.006 0.000 0.266 125 T C 0.668 175.552 174.700 0.307 0.000 1.005 125 T CA 0.087 62.442 62.100 0.426 0.000 0.906 125 T CB 0.095 69.220 68.868 0.428 0.000 1.082 125 T HN 0.614 nan 8.240 nan 0.000 0.531 126 G N 1.645 110.631 108.800 0.310 0.000 3.107 126 G HA2 0.708 4.664 3.960 -0.006 0.000 0.232 126 G HA3 0.708 4.664 3.960 -0.006 0.000 0.232 126 G C -3.021 172.152 174.900 0.455 0.000 1.339 126 G CA -2.024 43.201 45.100 0.208 0.000 1.033 126 G HN 0.035 nan 8.290 nan 0.000 0.567 127 P HA 0.206 nan 4.420 nan 0.000 0.271 127 P C 0.400 177.913 177.300 0.354 0.000 1.244 127 P CA -0.174 63.178 63.100 0.419 0.000 0.793 127 P CB 0.759 32.665 31.700 0.344 0.000 0.984 128 L N 0.145 121.472 121.223 0.172 0.000 2.629 128 L HA 0.037 4.373 4.340 -0.006 0.000 0.230 128 L C 2.140 179.046 176.870 0.060 0.000 1.151 128 L CA 0.485 55.292 54.840 -0.055 0.000 0.924 128 L CB -0.819 40.939 42.059 -0.501 0.000 1.137 128 L HN 0.470 nan 8.230 nan 0.000 0.457 129 T N -2.143 112.531 114.554 0.200 0.000 2.915 129 T HA -0.178 4.168 4.350 -0.006 0.000 0.269 129 T C 1.432 176.211 174.700 0.132 0.000 1.071 129 T CA 1.426 63.623 62.100 0.162 0.000 1.132 129 T CB -0.038 68.967 68.868 0.228 0.000 0.878 129 T HN 0.242 nan 8.240 nan 0.000 0.479 130 D N 0.655 121.185 120.400 0.218 0.000 2.178 130 D HA -0.020 4.616 4.640 -0.006 0.000 0.202 130 D C 1.952 178.389 176.300 0.230 0.000 0.974 130 D CA 0.707 54.844 54.000 0.227 0.000 0.841 130 D CB -0.242 40.730 40.800 0.287 0.000 0.953 130 D HN 0.371 nan 8.370 nan 0.000 0.478 131 L N 0.905 122.253 121.223 0.208 0.000 2.068 131 L HA 0.080 4.416 4.340 -0.006 0.000 0.204 131 L C 2.163 179.029 176.870 -0.006 0.000 1.076 131 L CA 1.440 56.296 54.840 0.028 0.000 0.753 131 L CB -0.843 41.002 42.059 -0.356 0.000 0.910 131 L HN -0.064 nan 8.230 nan 0.000 0.439 132 A N -0.272 122.531 122.820 -0.028 0.000 1.917 132 A HA -0.298 4.018 4.320 -0.006 0.000 0.219 132 A C 2.475 180.087 177.584 0.047 0.000 1.182 132 A CA 2.200 54.230 52.037 -0.012 0.000 0.633 132 A CB -0.617 18.360 19.000 -0.038 0.000 0.819 132 A HN 0.480 nan 8.150 nan 0.000 0.448 133 R N -0.824 119.698 120.500 0.036 0.000 2.075 133 R HA -0.009 4.327 4.340 -0.006 0.000 0.232 133 R C 2.486 178.884 176.300 0.163 0.000 1.126 133 R CA 1.300 57.429 56.100 0.048 0.000 0.963 133 R CB -0.441 29.765 30.300 -0.156 0.000 0.858 133 R HN 0.523 nan 8.270 nan 0.000 0.435 134 A N 0.733 123.653 122.820 0.165 0.000 1.877 134 A HA -0.148 4.168 4.320 -0.006 0.000 0.216 134 A C 2.103 179.757 177.584 0.116 0.000 1.186 134 A CA 1.237 53.377 52.037 0.171 0.000 0.620 134 A CB -0.610 18.468 19.000 0.129 0.000 0.822 134 A HN 0.220 nan 8.150 nan 0.000 0.443 135 L N -2.111 119.165 121.223 0.088 0.000 2.017 135 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 135 L C 2.632 179.559 176.870 0.094 0.000 1.073 135 L CA 2.057 56.938 54.840 0.068 0.000 0.745 135 L CB -0.809 41.280 42.059 0.051 0.000 0.894 135 L HN 0.630 nan 8.230 nan 0.000 0.432 136 Y N 0.865 121.177 120.300 0.019 0.000 2.165 136 Y HA -0.268 4.279 4.550 -0.006 0.000 0.286 136 Y C 2.469 178.391 175.900 0.037 0.000 1.155 136 Y CA 1.829 59.940 58.100 0.019 0.000 1.164 136 Y CB 0.026 38.488 38.460 0.004 0.000 0.978 136 Y HN 0.187 nan 8.280 nan 0.000 0.513 137 E N -0.143 120.032 120.200 -0.042 0.000 2.122 137 E HA 0.114 4.460 4.350 -0.006 0.000 0.190 137 E C 0.332 176.891 176.600 -0.067 0.000 0.977 137 E CA 0.610 56.950 56.400 -0.099 0.000 0.820 137 E CB 0.147 29.937 29.700 0.151 0.000 0.770 137 E HN 0.338 nan 8.360 nan 0.000 0.462 138 A N 1.493 124.309 122.820 -0.006 0.000 3.266 138 A HA 0.241 4.557 4.320 -0.006 0.000 0.310 138 A C -2.179 175.402 177.584 -0.005 0.000 1.066 138 A CA -0.995 51.036 52.037 -0.010 0.000 0.839 138 A CB 0.407 19.415 19.000 0.014 0.000 1.192 138 A HN -0.076 nan 8.150 nan 0.000 0.496 139 P HA -0.134 nan 4.420 nan 0.000 0.228 139 P C 1.274 178.571 177.300 -0.004 0.000 1.151 139 P CA 0.742 63.840 63.100 -0.004 0.000 0.770 139 P CB -0.279 31.416 31.700 -0.008 0.000 0.786 140 I N -1.125 119.440 120.570 -0.009 0.000 2.657 140 I HA -0.200 3.966 4.170 -0.006 0.000 0.261 140 I C 2.395 178.510 176.117 -0.003 0.000 1.212 140 I CA 1.073 62.369 61.300 -0.006 0.000 1.453 140 I CB -1.849 36.145 38.000 -0.009 0.000 1.092 140 I HN -0.056 nan 8.210 nan 0.000 0.452 141 I N -0.517 120.051 120.570 -0.003 0.000 2.567 141 I HA -0.191 3.975 4.170 -0.006 0.000 0.257 141 I C 2.087 178.204 176.117 0.000 0.000 1.184 141 I CA 1.309 62.607 61.300 -0.003 0.000 1.451 141 I CB -0.849 37.148 38.000 -0.006 0.000 1.089 141 I HN 0.257 nan 8.210 nan 0.000 0.441 142 E N 2.009 122.210 120.200 0.003 0.000 2.114 142 E HA -0.244 4.102 4.350 -0.006 0.000 0.199 142 E C 1.573 178.178 176.600 0.008 0.000 1.008 142 E CA 1.821 58.224 56.400 0.006 0.000 0.810 142 E CB -0.336 29.368 29.700 0.006 0.000 0.739 142 E HN 0.640 nan 8.360 nan 0.000 0.456 143 N N 0.292 118.996 118.700 0.006 0.000 2.512 143 N HA -0.072 4.664 4.740 -0.006 0.000 0.183 143 N C 1.026 176.542 175.510 0.010 0.000 1.073 143 N CA 0.730 53.785 53.050 0.007 0.000 0.911 143 N CB 0.191 38.680 38.487 0.004 0.000 0.964 143 N HN 0.051 nan 8.380 nan 0.000 0.447 144 K N 0.230 120.635 120.400 0.009 0.000 2.358 144 K HA 0.270 4.586 4.320 -0.006 0.000 0.197 144 K C 0.285 176.900 176.600 0.025 0.000 1.025 144 K CA -0.094 56.202 56.287 0.014 0.000 1.104 144 K CB 0.951 33.455 32.500 0.007 0.000 0.855 144 K HN 0.190 nan 8.250 nan 0.000 0.531 145 I N 1.938 122.523 120.570 0.026 0.000 2.297 145 I HA 0.081 4.247 4.170 -0.006 0.000 0.291 145 I C 1.423 177.566 176.117 0.042 0.000 1.033 145 I CA -0.363 60.961 61.300 0.040 0.000 1.253 145 I CB 1.429 39.449 38.000 0.032 0.000 1.396 145 I HN -0.171 nan 8.210 nan 0.000 0.476 146 K N 7.178 127.610 120.400 0.053 0.000 1.984 146 K HA 0.006 4.323 4.320 -0.006 0.000 0.209 146 K C 0.590 177.223 176.600 0.056 0.000 1.046 146 K CA 1.533 57.848 56.287 0.047 0.000 0.934 146 K CB 0.264 32.792 32.500 0.047 0.000 0.717 146 K HN 0.730 nan 8.250 nan 0.000 0.438 147 R N -1.411 119.136 120.500 0.079 0.000 2.728 147 R HA 0.258 4.594 4.340 -0.006 0.000 0.274 147 R C -1.656 174.721 176.300 0.129 0.000 1.030 147 R CA -0.859 55.299 56.100 0.096 0.000 0.876 147 R CB 0.114 30.476 30.300 0.103 0.000 1.259 147 R HN 0.092 nan 8.270 nan 0.000 0.468 148 L N 2.392 123.697 121.223 0.137 0.000 2.296 148 L HA 0.519 4.855 4.340 -0.006 0.000 0.286 148 L C -1.127 175.903 176.870 0.266 0.000 1.023 148 L CA -0.929 54.016 54.840 0.174 0.000 0.812 148 L CB 1.828 43.931 42.059 0.073 0.000 1.223 148 L HN 0.481 nan 8.230 nan 0.000 0.421 149 V N 4.871 124.992 119.914 0.344 0.000 2.347 149 V HA 0.331 4.447 4.120 -0.006 0.000 0.280 149 V C -0.903 175.506 176.094 0.525 0.000 1.021 149 V CA -0.471 62.075 62.300 0.410 0.000 0.847 149 V CB 1.352 33.410 31.823 0.392 0.000 0.990 149 V HN 0.760 nan 8.190 nan 0.000 0.444 150 W N 6.982 128.447 121.300 0.274 0.000 2.839 150 W HA 0.587 5.243 4.660 -0.006 0.000 0.334 150 W C -0.651 176.017 176.519 0.249 0.000 1.064 150 W CA -1.370 56.148 57.345 0.290 0.000 1.236 150 W CB 1.961 31.577 29.460 0.260 0.000 1.405 150 W HN 0.426 nan 8.180 nan 0.000 0.478 151 M N 6.235 125.820 119.600 -0.025 0.000 2.266 151 M HA 0.436 4.912 4.480 -0.006 0.000 0.340 151 M C -0.034 175.672 176.300 -0.990 0.000 1.486 151 M CA 0.653 55.788 55.300 -0.275 0.000 1.209 151 M CB -0.882 31.725 32.600 0.012 0.000 1.714 151 M HN 0.764 nan 8.290 nan 0.000 0.459 152 G N 2.266 110.413 108.800 -1.088 0.000 2.489 152 G HA2 0.549 4.505 3.960 -0.006 0.000 0.291 152 G HA3 0.549 4.505 3.960 -0.006 0.000 0.291 152 G C -0.656 173.769 174.900 -0.792 0.000 1.487 152 G CA 0.184 44.457 45.100 -1.378 0.000 0.795 152 G HN 1.060 nan 8.290 nan 0.000 0.513 153 G N -1.502 106.970 108.800 -0.546 0.000 2.814 153 G HA2 0.475 4.431 3.960 -0.006 0.000 0.677 153 G HA3 0.475 4.431 3.960 -0.006 0.000 0.677 153 G C -0.103 174.546 174.900 -0.419 0.000 1.429 153 G CA 0.629 45.492 45.100 -0.396 0.000 0.868 153 G HN 2.278 nan 8.290 nan 0.000 0.553 154 T N -1.273 112.967 114.554 -0.523 0.000 2.885 154 T HA 0.628 4.974 4.350 -0.006 0.000 0.322 154 T C -0.238 174.096 174.700 -0.610 0.000 1.387 154 T CA -0.036 61.797 62.100 -0.445 0.000 1.041 154 T CB 0.935 69.649 68.868 -0.256 0.000 1.287 154 T HN 0.970 nan 8.240 nan 0.000 0.491 155 F N 1.173 121.096 119.950 -0.044 0.000 2.688 155 F HA 0.450 4.973 4.527 -0.007 0.000 0.310 155 F C 1.334 177.109 175.800 -0.042 0.000 1.098 155 F CA -0.805 57.172 58.000 -0.038 0.000 1.228 155 F CB 0.493 39.477 39.000 -0.027 0.000 1.042 155 F HN 0.145 nan 8.300 nan 0.000 0.557 156 R N -0.099 120.438 120.500 0.062 0.000 2.738 156 R HA 0.078 4.414 4.340 -0.006 0.000 0.268 156 R C 1.683 177.978 176.300 -0.008 0.000 1.062 156 R CA 0.290 56.404 56.100 0.023 0.000 1.158 156 R CB 0.256 30.556 30.300 0.001 0.000 1.046 156 R HN -0.063 nan 8.270 nan 0.000 0.493 157 T N 0.262 114.813 114.554 -0.005 0.000 2.760 157 T HA -0.145 4.201 4.350 -0.006 0.000 0.269 157 T C 0.300 174.978 174.700 -0.037 0.000 1.047 157 T CA 1.866 63.954 62.100 -0.019 0.000 1.139 157 T CB 0.047 68.909 68.868 -0.009 0.000 0.855 157 T HN 0.678 nan 8.240 nan 0.000 0.471 158 A N -1.093 121.711 122.820 -0.027 0.000 2.475 158 A HA 0.746 5.062 4.320 -0.006 0.000 0.301 158 A C 0.273 177.840 177.584 -0.030 0.000 1.059 158 A CA -0.285 51.740 52.037 -0.020 0.000 0.710 158 A CB 1.652 20.666 19.000 0.023 0.000 1.288 158 A HN 0.364 nan 8.150 nan 0.000 0.408 159 G N -0.048 108.720 108.800 -0.053 0.000 2.890 159 G HA2 0.454 4.410 3.960 -0.006 0.000 0.189 159 G HA3 0.454 4.410 3.960 -0.006 0.000 0.189 159 G C 0.179 175.004 174.900 -0.124 0.000 1.342 159 G CA 0.259 45.287 45.100 -0.120 0.000 1.026 159 G HN 0.968 nan 8.290 nan 0.000 0.579 160 N N -1.076 117.485 118.700 -0.232 0.000 2.204 160 N HA 0.090 4.827 4.740 -0.006 0.000 0.219 160 N C -0.444 174.816 175.510 -0.416 0.000 1.151 160 N CA -0.179 52.727 53.050 -0.239 0.000 0.867 160 N CB 0.805 39.276 38.487 -0.025 0.000 1.043 160 N HN 0.129 nan 8.380 nan 0.000 0.516 161 V N 1.622 121.138 119.914 -0.663 0.000 2.364 161 V HA 0.238 4.355 4.120 -0.006 0.000 0.272 161 V C -0.636 175.164 176.094 -0.490 0.000 1.036 161 V CA -0.551 61.223 62.300 -0.877 0.000 0.880 161 V CB 0.160 31.068 31.823 -1.526 0.000 0.991 161 V HN 0.323 nan 8.190 nan 0.000 0.460 162 H N 3.620 122.623 119.070 -0.112 0.000 2.541 162 H HA 0.544 5.096 4.556 -0.007 0.000 0.246 162 H C -0.639 174.671 175.328 -0.030 0.000 1.341 162 H CA -0.549 55.475 56.048 -0.040 0.000 1.469 162 H CB 0.886 30.678 29.762 0.049 0.000 1.472 162 H HN 0.535 nan 8.280 nan 0.000 0.503 163 E N 1.865 122.073 120.200 0.012 0.000 2.383 163 E HA 0.280 4.626 4.350 -0.006 0.000 0.275 163 E C -2.624 174.002 176.600 0.045 0.000 0.918 163 E CA -2.338 54.073 56.400 0.019 0.000 0.764 163 E CB 1.961 31.636 29.700 -0.042 0.000 1.252 163 E HN 0.290 nan 8.360 nan 0.000 0.449 164 P HA 0.055 nan 4.420 nan 0.000 0.268 164 P C -0.172 177.183 177.300 0.092 0.000 1.208 164 P CA 0.435 63.572 63.100 0.062 0.000 0.777 164 P CB 0.427 32.160 31.700 0.055 0.000 0.875 165 E N -2.669 117.575 120.200 0.073 0.000 3.975 165 E HA -0.286 4.060 4.350 -0.006 0.000 0.342 165 E C 0.384 177.066 176.600 0.137 0.000 0.677 165 E CA 1.038 57.493 56.400 0.092 0.000 1.238 165 E CB -1.398 28.363 29.700 0.102 0.000 1.665 165 E HN 0.693 nan 8.360 nan 0.000 0.429 166 H N 0.607 119.664 119.070 -0.020 0.000 2.529 166 H HA 0.130 4.683 4.556 -0.007 0.000 0.348 166 H C 0.601 175.868 175.328 -0.103 0.000 1.152 166 H CA 0.077 56.072 56.048 -0.089 0.000 1.202 166 H CB 1.291 30.853 29.762 -0.334 0.000 1.562 166 H HN 0.085 nan 8.280 nan 0.000 0.515 167 D N 2.186 122.173 120.400 -0.689 0.000 2.349 167 D HA 0.050 4.686 4.640 -0.006 0.000 0.224 167 D C 1.284 177.292 176.300 -0.486 0.000 1.029 167 D CA 0.602 54.324 54.000 -0.464 0.000 0.879 167 D CB -0.017 40.598 40.800 -0.307 0.000 0.906 167 D HN 0.888 nan 8.370 nan 0.000 0.528 168 G N 0.117 108.467 108.800 -0.749 0.000 2.137 168 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.237 168 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.237 168 G C 0.856 175.640 174.900 -0.193 0.000 1.002 168 G CA 0.844 45.782 45.100 -0.269 0.000 0.702 168 G HN 0.643 nan 8.290 nan 0.000 0.515 169 T N -3.466 110.916 114.554 -0.287 0.000 3.054 169 T HA 0.711 5.057 4.350 -0.006 0.000 0.255 169 T C 1.102 175.742 174.700 -0.100 0.000 1.035 169 T CA 1.309 63.316 62.100 -0.155 0.000 0.941 169 T CB 0.829 69.591 68.868 -0.176 0.000 1.026 169 T HN 1.594 nan 8.240 nan 0.000 0.533 170 A N 1.022 123.860 122.820 0.030 0.000 2.281 170 A HA 0.706 5.022 4.320 -0.006 0.000 0.329 170 A C -0.030 177.384 177.584 -0.283 0.000 1.122 170 A CA -0.749 51.211 52.037 -0.128 0.000 0.850 170 A CB 1.039 19.927 19.000 -0.187 0.000 1.207 170 A HN 0.285 nan 8.150 nan 0.000 0.495 171 E N 0.191 120.225 120.200 -0.277 0.000 2.222 171 E HA 0.167 4.513 4.350 -0.006 0.000 0.272 171 E C -0.079 176.410 176.600 -0.184 0.000 0.982 171 E CA -0.652 55.586 56.400 -0.270 0.000 0.842 171 E CB 0.941 30.475 29.700 -0.278 0.000 1.144 171 E HN 0.730 nan 8.360 nan 0.000 0.397 172 W N 2.844 124.079 121.300 -0.109 0.000 2.355 172 W HA -0.172 4.484 4.660 -0.007 0.000 0.309 172 W C 1.843 178.428 176.519 0.111 0.000 1.206 172 W CA 0.977 58.294 57.345 -0.046 0.000 1.284 172 W CB 0.003 29.489 29.460 0.043 0.000 1.145 172 W HN 0.562 nan 8.180 nan 0.000 0.502 173 N N -0.472 118.509 118.700 0.470 0.000 2.149 173 N HA -0.188 4.548 4.740 -0.006 0.000 0.188 173 N C 1.753 177.603 175.510 0.566 0.000 1.019 173 N CA 1.740 55.106 53.050 0.527 0.000 0.857 173 N CB -1.033 37.692 38.487 0.396 0.000 0.997 173 N HN 0.052 nan 8.380 nan 0.000 0.426 174 S N -0.123 115.810 115.700 0.388 0.000 2.357 174 S HA -0.038 4.428 4.470 -0.006 0.000 0.221 174 S C 1.754 176.459 174.600 0.176 0.000 1.031 174 S CA 0.337 58.730 58.200 0.322 0.000 0.982 174 S CB -0.440 62.853 63.200 0.156 0.000 0.853 174 S HN 0.285 nan 8.310 nan 0.000 0.458 175 F N 0.877 120.758 119.950 -0.114 0.000 2.202 175 F HA -0.087 4.436 4.527 -0.006 0.000 0.301 175 F C 1.754 177.481 175.800 -0.122 0.000 1.082 175 F CA 1.600 59.419 58.000 -0.302 0.000 1.313 175 F CB -0.656 37.897 39.000 -0.745 0.000 1.024 175 F HN 0.462 nan 8.300 nan 0.000 0.495 176 W N 0.960 122.201 121.300 -0.099 0.000 2.350 176 W HA -0.163 4.493 4.660 -0.006 0.000 0.289 176 W C 0.309 176.750 176.519 -0.130 0.000 1.215 176 W CA 1.936 59.242 57.345 -0.065 0.000 1.236 176 W CB 0.025 29.622 29.460 0.229 0.000 1.130 176 W HN -0.007 nan 8.180 nan 0.000 0.541 177 D N -2.578 117.886 120.400 0.106 0.000 2.584 177 D HA 0.141 4.777 4.640 -0.006 0.000 0.238 177 D C -2.132 174.142 176.300 -0.044 0.000 1.302 177 D CA -1.484 52.488 54.000 -0.047 0.000 0.884 177 D CB 0.855 41.702 40.800 0.079 0.000 1.456 177 D HN -0.201 nan 8.370 nan 0.000 0.528 178 P HA -0.073 nan 4.420 nan 0.000 0.218 178 P C 0.951 178.173 177.300 -0.130 0.000 1.149 178 P CA 0.978 64.007 63.100 -0.118 0.000 0.817 178 P CB 0.515 32.139 31.700 -0.127 0.000 0.785 179 E N -0.133 119.997 120.200 -0.118 0.000 2.106 179 E HA -0.116 4.230 4.350 -0.006 0.000 0.192 179 E C 2.117 178.653 176.600 -0.107 0.000 0.984 179 E CA 1.145 57.483 56.400 -0.104 0.000 0.806 179 E CB -0.600 29.039 29.700 -0.102 0.000 0.750 179 E HN 0.168 nan 8.360 nan 0.000 0.458 180 A N 1.094 123.854 122.820 -0.099 0.000 1.933 180 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 180 A C 2.498 179.984 177.584 -0.163 0.000 1.175 180 A CA 1.059 53.038 52.037 -0.096 0.000 0.628 180 A CB -0.555 18.422 19.000 -0.038 0.000 0.814 180 A HN 0.111 nan 8.150 nan 0.000 0.444 181 V N -0.105 119.675 119.914 -0.223 0.000 2.307 181 V HA -0.232 3.884 4.120 -0.006 0.000 0.245 181 V C 3.053 178.901 176.094 -0.410 0.000 1.045 181 V CA 1.804 63.855 62.300 -0.415 0.000 1.024 181 V CB -1.378 30.175 31.823 -0.450 0.000 0.651 181 V HN 0.610 nan 8.190 nan 0.000 0.449 182 A N 0.302 122.957 122.820 -0.273 0.000 1.873 182 A HA -0.272 4.044 4.320 -0.006 0.000 0.218 182 A C 2.525 180.103 177.584 -0.009 0.000 1.193 182 A CA 2.544 54.503 52.037 -0.130 0.000 0.629 182 A CB -0.683 18.264 19.000 -0.089 0.000 0.826 182 A HN 0.400 nan 8.150 nan 0.000 0.447 183 R N -1.388 119.094 120.500 -0.029 0.000 2.091 183 R HA -0.094 4.242 4.340 -0.006 0.000 0.238 183 R C 2.253 178.580 176.300 0.046 0.000 1.136 183 R CA 1.390 57.497 56.100 0.012 0.000 0.959 183 R CB -1.550 28.745 30.300 -0.008 0.000 0.856 183 R HN 0.521 nan 8.270 nan 0.000 0.437 184 V N -1.465 118.469 119.914 0.032 0.000 2.427 184 V HA -0.167 3.949 4.120 -0.006 0.000 0.248 184 V C 1.969 178.209 176.094 0.244 0.000 1.051 184 V CA 1.408 63.752 62.300 0.073 0.000 1.048 184 V CB -0.541 31.265 31.823 -0.029 0.000 0.666 184 V HN 0.512 nan 8.190 nan 0.000 0.456 185 W N 0.925 122.184 121.300 -0.069 0.000 2.519 185 W HA -0.001 4.654 4.660 -0.007 0.000 0.266 185 W C 2.436 178.949 176.519 -0.010 0.000 1.253 185 W CA 0.754 58.084 57.345 -0.025 0.000 1.274 185 W CB -0.394 29.067 29.460 0.002 0.000 1.114 185 W HN 0.464 nan 8.180 nan 0.000 0.596 186 E N -0.080 120.237 120.200 0.195 0.000 2.299 186 E HA 0.141 4.487 4.350 -0.006 0.000 0.193 186 E C 1.162 177.805 176.600 0.071 0.000 0.998 186 E CA 0.595 57.063 56.400 0.112 0.000 0.851 186 E CB -0.677 29.075 29.700 0.087 0.000 0.795 186 E HN 0.013 nan 8.360 nan 0.000 0.492 187 A N 2.343 125.201 122.820 0.063 0.000 2.448 187 A HA 0.021 4.337 4.320 -0.006 0.000 0.239 187 A C 0.346 177.940 177.584 0.017 0.000 1.080 187 A CA -0.307 51.750 52.037 0.033 0.000 0.779 187 A CB 0.065 19.078 19.000 0.021 0.000 1.026 187 A HN 0.059 nan 8.150 nan 0.000 0.499 188 N N 0.843 119.550 118.700 0.013 0.000 2.895 188 N HA 0.322 5.059 4.740 -0.006 0.000 0.277 188 N C -0.713 174.800 175.510 0.005 0.000 1.185 188 N CA 0.048 53.102 53.050 0.007 0.000 1.106 188 N CB -0.849 37.645 38.487 0.010 0.000 1.422 188 N HN 0.564 nan 8.380 nan 0.000 0.521 189 I N -1.947 118.621 120.570 -0.004 0.000 2.894 189 I HA 0.512 4.678 4.170 -0.006 0.000 0.302 189 I C -0.391 175.729 176.117 0.004 0.000 1.188 189 I CA -1.033 60.270 61.300 0.004 0.000 1.014 189 I CB 2.009 40.009 38.000 -0.000 0.000 1.242 189 I HN -0.160 nan 8.210 nan 0.000 0.430 190 E N 4.885 125.112 120.200 0.044 0.000 2.338 190 E HA 0.456 4.802 4.350 -0.006 0.000 0.272 190 E C -0.798 175.866 176.600 0.106 0.000 1.029 190 E CA -0.105 56.355 56.400 0.100 0.000 0.872 190 E CB 2.034 31.819 29.700 0.142 0.000 1.015 190 E HN 0.500 nan 8.360 nan 0.000 0.417 191 I N 2.947 123.580 120.570 0.106 0.000 2.439 191 I HA 0.148 4.314 4.170 -0.006 0.000 0.285 191 I C -0.596 175.656 176.117 0.225 0.000 1.021 191 I CA -0.869 60.491 61.300 0.100 0.000 1.091 191 I CB 1.602 39.544 38.000 -0.097 0.000 1.242 191 I HN 0.139 nan 8.210 nan 0.000 0.439 192 D N 7.339 127.923 120.400 0.306 0.000 2.249 192 D HA 0.410 5.046 4.640 -0.006 0.000 0.246 192 D C -0.434 176.036 176.300 0.283 0.000 1.114 192 D CA -0.028 54.173 54.000 0.335 0.000 0.854 192 D CB 2.373 43.438 40.800 0.441 0.000 1.132 192 D HN 0.286 nan 8.370 nan 0.000 0.461 193 L N 3.218 124.563 121.223 0.203 0.000 2.305 193 L HA 0.366 4.703 4.340 -0.006 0.000 0.284 193 L C -0.842 176.059 176.870 0.052 0.000 1.013 193 L CA -0.920 54.029 54.840 0.183 0.000 0.819 193 L CB 1.392 43.587 42.059 0.227 0.000 1.227 193 L HN 0.196 nan 8.230 nan 0.000 0.417 194 I N 3.715 124.290 120.570 0.009 0.000 2.287 194 I HA 0.142 4.308 4.170 -0.006 0.000 0.290 194 I C 0.902 176.981 176.117 -0.064 0.000 1.069 194 I CA 0.065 61.344 61.300 -0.035 0.000 1.237 194 I CB 1.369 39.369 38.000 -0.001 0.000 1.418 194 I HN 0.529 nan 8.210 nan 0.000 0.481 195 T N 2.734 117.266 114.554 -0.036 0.000 2.847 195 T HA 0.406 4.752 4.350 -0.006 0.000 0.279 195 T C 1.560 176.210 174.700 -0.082 0.000 0.984 195 T CA -0.723 61.315 62.100 -0.103 0.000 0.988 195 T CB 0.765 69.612 68.868 -0.035 0.000 1.040 195 T HN 0.379 nan 8.240 nan 0.000 0.528 196 L N 0.471 121.563 121.223 -0.218 0.000 2.051 196 L HA -0.212 4.124 4.340 -0.006 0.000 0.214 196 L C 2.889 179.821 176.870 0.103 0.000 1.076 196 L CA 2.030 56.769 54.840 -0.169 0.000 0.758 196 L CB -0.916 40.982 42.059 -0.267 0.000 0.890 196 L HN 0.814 nan 8.230 nan 0.000 0.433 197 E N -0.519 119.696 120.200 0.025 0.000 2.106 197 E HA -0.151 4.195 4.350 -0.006 0.000 0.192 197 E C 2.137 178.761 176.600 0.039 0.000 0.984 197 E CA 1.278 57.696 56.400 0.030 0.000 0.806 197 E CB -0.280 29.450 29.700 0.050 0.000 0.750 197 E HN 0.306 nan 8.360 nan 0.000 0.458 198 S N 0.274 116.011 115.700 0.061 0.000 2.419 198 S HA -0.147 4.319 4.470 -0.006 0.000 0.235 198 S C 1.928 176.519 174.600 -0.015 0.000 1.019 198 S CA 1.500 59.721 58.200 0.035 0.000 0.982 198 S CB -0.255 62.952 63.200 0.011 0.000 0.789 198 S HN 0.314 nan 8.310 nan 0.000 0.490 199 T N 1.283 115.836 114.554 -0.002 0.000 3.144 199 T HA 0.148 4.494 4.350 -0.006 0.000 0.249 199 T C 1.809 176.446 174.700 -0.105 0.000 1.089 199 T CA 0.756 62.793 62.100 -0.105 0.000 0.989 199 T CB -0.884 67.866 68.868 -0.197 0.000 0.992 199 T HN 0.611 nan 8.240 nan 0.000 0.540 200 N N 1.328 119.974 118.700 -0.089 0.000 2.060 200 N HA -0.210 4.526 4.740 -0.006 0.000 0.195 200 N C 1.720 177.292 175.510 0.103 0.000 1.028 200 N CA 1.864 54.885 53.050 -0.049 0.000 0.861 200 N CB -0.802 37.683 38.487 -0.004 0.000 1.029 200 N HN 0.639 nan 8.380 nan 0.000 0.428 201 Q N -0.605 119.244 119.800 0.082 0.000 2.403 201 Q HA 0.182 4.518 4.340 -0.006 0.000 0.203 201 Q C 0.206 176.357 176.000 0.252 0.000 0.932 201 Q CA 0.514 56.398 55.803 0.135 0.000 0.945 201 Q CB 0.329 29.120 28.738 0.088 0.000 1.045 201 Q HN 0.756 nan 8.270 nan 0.000 0.511 202 V N -1.580 118.469 119.914 0.225 0.000 2.384 202 V HA 0.406 4.522 4.120 -0.006 0.000 0.257 202 V C -2.864 173.456 176.094 0.376 0.000 0.969 202 V CA -2.353 60.154 62.300 0.346 0.000 0.910 202 V CB 0.534 32.296 31.823 -0.101 0.000 1.150 202 V HN -0.098 nan 8.190 nan 0.000 0.481 203 P HA 0.247 nan 4.420 nan 0.000 0.281 203 P C -0.060 177.197 177.300 -0.071 0.000 1.252 203 P CA -0.214 62.799 63.100 -0.145 0.000 0.778 203 P CB 1.979 33.539 31.700 -0.232 0.000 0.895 204 L N 3.216 124.311 121.223 -0.214 0.000 2.433 204 L HA 0.139 4.476 4.340 -0.006 0.000 0.275 204 L C 0.400 177.075 176.870 -0.325 0.000 1.128 204 L CA 0.637 55.330 54.840 -0.246 0.000 0.875 204 L CB 0.260 42.140 42.059 -0.299 0.000 1.171 204 L HN 0.429 nan 8.230 nan 0.000 0.463 205 T N 4.048 118.375 114.554 -0.378 0.000 2.940 205 T HA 0.373 4.720 4.350 -0.006 0.000 0.288 205 T C 1.366 175.877 174.700 -0.315 0.000 1.033 205 T CA -0.574 61.338 62.100 -0.313 0.000 1.033 205 T CB 1.337 70.032 68.868 -0.289 0.000 1.079 205 T HN 0.525 nan 8.240 nan 0.000 0.496 206 I N 1.688 122.122 120.570 -0.227 0.000 2.286 206 I HA -0.060 4.106 4.170 -0.006 0.000 0.248 206 I C 2.780 178.768 176.117 -0.215 0.000 1.115 206 I CA 2.003 63.189 61.300 -0.190 0.000 1.392 206 I CB -0.493 37.431 38.000 -0.128 0.000 1.065 206 I HN 0.922 nan 8.210 nan 0.000 0.418 207 D N 1.013 121.279 120.400 -0.223 0.000 2.221 207 D HA -0.150 4.486 4.640 -0.006 0.000 0.204 207 D C 1.987 178.082 176.300 -0.341 0.000 0.982 207 D CA 1.340 55.202 54.000 -0.230 0.000 0.857 207 D CB -0.547 40.136 40.800 -0.195 0.000 0.934 207 D HN 0.385 nan 8.370 nan 0.000 0.475 208 I N -0.765 119.507 120.570 -0.496 0.000 2.494 208 I HA -0.011 4.155 4.170 -0.006 0.000 0.250 208 I C 2.844 178.402 176.117 -0.931 0.000 1.112 208 I CA 0.339 61.151 61.300 -0.813 0.000 1.438 208 I CB -0.018 37.324 38.000 -1.097 0.000 1.111 208 I HN 0.067 nan 8.210 nan 0.000 0.431 209 R N 0.832 120.967 120.500 -0.608 0.000 2.083 209 R HA -0.189 4.147 4.340 -0.006 0.000 0.237 209 R C 2.069 178.299 176.300 -0.117 0.000 1.137 209 R CA 1.585 57.521 56.100 -0.274 0.000 0.951 209 R CB -0.445 29.780 30.300 -0.123 0.000 0.851 209 R HN 0.453 nan 8.270 nan 0.000 0.434 210 E N 0.291 120.400 120.200 -0.153 0.000 2.106 210 E HA -0.213 4.133 4.350 -0.006 0.000 0.192 210 E C 2.557 179.123 176.600 -0.057 0.000 0.984 210 E CA 1.393 57.747 56.400 -0.077 0.000 0.806 210 E CB -0.092 29.557 29.700 -0.086 0.000 0.750 210 E HN 0.486 nan 8.360 nan 0.000 0.458 211 Q N 0.621 120.337 119.800 -0.140 0.000 2.124 211 Q HA -0.166 4.170 4.340 -0.006 0.000 0.202 211 Q C 1.666 177.703 176.000 0.062 0.000 0.977 211 Q CA 1.448 57.199 55.803 -0.087 0.000 0.850 211 Q CB -1.163 27.466 28.738 -0.181 0.000 0.901 211 Q HN 0.374 nan 8.270 nan 0.000 0.429 212 W N 0.318 121.587 121.300 -0.052 0.000 2.358 212 W HA 0.082 4.739 4.660 -0.004 0.000 0.303 212 W C 2.663 179.181 176.519 -0.002 0.000 1.208 212 W CA 1.070 58.398 57.345 -0.029 0.000 1.274 212 W CB -1.018 28.420 29.460 -0.037 0.000 1.138 212 W HN 0.548 nan 8.180 nan 0.000 0.515 213 A N 0.784 123.748 122.820 0.239 0.000 1.972 213 A HA -0.180 4.136 4.320 -0.006 0.000 0.219 213 A C 2.172 179.820 177.584 0.107 0.000 1.169 213 A CA 3.209 55.329 52.037 0.138 0.000 0.635 213 A CB -1.047 18.006 19.000 0.088 0.000 0.810 213 A HN 0.236 nan 8.150 nan 0.000 0.446 214 K N 0.084 120.543 120.400 0.097 0.000 2.152 214 K HA -0.110 4.206 4.320 -0.006 0.000 0.206 214 K C 1.304 177.973 176.600 0.115 0.000 1.048 214 K CA 1.703 58.039 56.287 0.082 0.000 0.933 214 K CB -0.528 nan 32.500 nan 0.000 0.721 214 K HN 0.670 nan 8.250 nan 0.000 0.447 215 E N -0.619 119.683 120.200 0.169 0.000 2.496 215 E HA 0.107 4.454 4.350 -0.006 0.000 0.202 215 E C 1.239 177.991 176.600 0.253 0.000 1.021 215 E CA -0.336 56.213 56.400 0.248 0.000 1.015 215 E CB 0.502 30.372 29.700 0.283 0.000 1.102 215 E HN 0.446 nan 8.360 nan 0.000 0.452 216 R N 1.629 122.220 120.500 0.151 0.000 2.211 216 R HA -0.217 4.119 4.340 -0.006 0.000 0.240 216 R C 2.373 178.722 176.300 0.080 0.000 1.144 216 R CA 1.824 57.985 56.100 0.103 0.000 0.992 216 R CB -0.139 30.201 30.300 0.067 0.000 0.869 216 R HN 0.094 nan 8.270 nan 0.000 0.462 217 K N 0.312 120.741 120.400 0.048 0.000 2.113 217 K HA -0.182 4.134 4.320 -0.006 0.000 0.208 217 K C 0.421 176.955 176.600 -0.110 0.000 1.047 217 K CA 1.701 57.949 56.287 -0.064 0.000 0.928 217 K CB -0.956 31.446 32.500 -0.163 0.000 0.716 217 K HN 0.332 nan 8.250 nan 0.000 0.446 218 Y N -0.115 120.199 120.300 0.023 0.000 2.436 218 Y HA 0.265 4.811 4.550 -0.007 0.000 0.336 218 Y C 1.455 177.368 175.900 0.022 0.000 1.049 218 Y CA -0.355 57.759 58.100 0.023 0.000 1.294 218 Y CB 0.787 39.257 38.460 0.016 0.000 1.179 218 Y HN 0.182 nan 8.280 nan 0.000 0.520 219 I N 2.224 122.895 120.570 0.169 0.000 2.394 219 I HA -0.168 3.998 4.170 -0.006 0.000 0.251 219 I C 2.113 178.296 176.117 0.110 0.000 1.136 219 I CA 1.567 62.951 61.300 0.140 0.000 1.425 219 I CB -0.141 37.954 38.000 0.159 0.000 1.079 219 I HN 0.921 nan 8.210 nan 0.000 0.425 220 G N 1.130 109.992 108.800 0.105 0.000 2.403 220 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.216 220 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.216 220 G C 1.527 176.364 174.900 -0.105 0.000 1.154 220 G CA 0.347 45.444 45.100 -0.005 0.000 0.784 220 G HN 0.308 nan 8.290 nan 0.000 0.538 221 I N 1.416 121.955 120.570 -0.052 0.000 2.286 221 I HA -0.090 4.076 4.170 -0.006 0.000 0.245 221 I C 2.324 178.341 176.117 -0.166 0.000 1.104 221 I CA 1.443 62.627 61.300 -0.192 0.000 1.397 221 I CB -0.767 37.196 38.000 -0.061 0.000 1.072 221 I HN 0.154 nan 8.210 nan 0.000 0.417 222 D N 0.832 121.214 120.400 -0.030 0.000 2.123 222 D HA -0.274 4.362 4.640 -0.006 0.000 0.196 222 D C 2.211 178.480 176.300 -0.053 0.000 0.992 222 D CA 1.291 55.286 54.000 -0.009 0.000 0.833 222 D CB -0.240 40.587 40.800 0.045 0.000 0.954 222 D HN 0.295 nan 8.370 nan 0.000 0.455 223 F N 0.485 120.278 119.950 -0.261 0.000 2.102 223 F HA -0.099 4.424 4.527 -0.006 0.000 0.298 223 F C 2.113 177.642 175.800 -0.453 0.000 1.105 223 F CA 1.034 58.808 58.000 -0.376 0.000 1.239 223 F CB -0.123 38.510 39.000 -0.612 0.000 0.991 223 F HN -0.048 nan 8.300 nan 0.000 0.474 224 L N 0.223 121.043 121.223 -0.672 0.000 2.013 224 L HA -0.251 4.085 4.340 -0.006 0.000 0.212 224 L C 2.776 179.386 176.870 -0.433 0.000 1.073 224 L CA 1.668 56.089 54.840 -0.698 0.000 0.753 224 L CB -1.666 39.888 42.059 -0.841 0.000 0.890 224 L HN 0.398 nan 8.230 nan 0.000 0.432 225 G N -1.233 107.402 108.800 -0.276 0.000 2.422 225 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.218 225 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.218 225 G C 1.482 176.335 174.900 -0.078 0.000 1.146 225 G CA 0.387 45.474 45.100 -0.022 0.000 0.769 225 G HN 0.413 nan 8.290 nan 0.000 0.547 226 Q N -0.567 119.122 119.800 -0.186 0.000 2.079 226 Q HA -0.093 4.243 4.340 -0.006 0.000 0.200 226 Q C 2.786 178.623 176.000 -0.272 0.000 0.974 226 Q CA 1.403 57.099 55.803 -0.179 0.000 0.840 226 Q CB -0.339 28.313 28.738 -0.144 0.000 0.898 226 Q HN 0.510 nan 8.270 nan 0.000 0.430 227 C N -0.293 118.702 119.300 -0.508 0.000 2.398 227 C HA -0.180 4.276 4.460 -0.006 0.000 0.276 227 C C 2.231 176.910 174.990 -0.518 0.000 1.222 227 C CA 0.797 59.446 59.018 -0.615 0.000 1.746 227 C CB -0.989 26.176 27.740 -0.959 0.000 2.039 227 C HN 0.523 nan 8.230 nan 0.000 0.470 228 Y N 0.672 120.881 120.300 -0.150 0.000 2.546 228 Y HA 0.145 4.691 4.550 -0.006 0.000 0.287 228 Y C 2.420 178.286 175.900 -0.057 0.000 1.158 228 Y CA 0.463 58.528 58.100 -0.059 0.000 1.307 228 Y CB -0.366 38.126 38.460 0.053 0.000 1.036 228 Y HN 0.269 nan 8.280 nan 0.000 0.532 229 A N 0.531 123.363 122.820 0.019 0.000 1.972 229 A HA -0.151 4.165 4.320 -0.006 0.000 0.219 229 A C 2.048 179.598 177.584 -0.058 0.000 1.169 229 A CA 1.330 53.359 52.037 -0.013 0.000 0.635 229 A CB -0.795 18.182 19.000 -0.039 0.000 0.810 229 A HN 0.508 nan 8.150 nan 0.000 0.446 230 I N -0.843 119.662 120.570 -0.108 0.000 2.454 230 I HA -0.095 4.071 4.170 -0.006 0.000 0.254 230 I C 1.157 177.166 176.117 -0.181 0.000 1.156 230 I CA 1.060 62.255 61.300 -0.175 0.000 1.433 230 I CB -0.204 37.677 38.000 -0.198 0.000 1.082 230 I HN 0.203 nan 8.210 nan 0.000 0.432 231 V N 3.781 123.648 119.914 -0.079 0.000 2.361 231 V HA 0.364 4.480 4.120 -0.006 0.000 0.252 231 V C -2.216 173.899 176.094 0.035 0.000 0.986 231 V CA -1.558 60.740 62.300 -0.003 0.000 1.033 231 V CB 0.502 32.359 31.823 0.058 0.000 1.282 231 V HN -0.012 nan 8.190 nan 0.000 0.514 232 P HA 0.560 nan 4.420 nan 0.000 0.282 232 P C -2.445 174.853 177.300 -0.002 0.000 1.287 232 P CA -1.072 62.034 63.100 0.009 0.000 0.792 232 P CB -0.035 31.663 31.700 -0.004 0.000 1.163 245 L N 2.633 123.655 121.223 -0.335 0.000 2.657 245 L HA 0.136 4.472 4.340 -0.006 0.000 0.239 245 L C 0.579 177.445 176.870 -0.006 0.000 1.215 245 L CA -0.237 54.571 54.840 -0.055 0.000 1.161 245 L CB 0.038 42.186 42.059 0.148 0.000 1.436 245 L HN 0.745 nan 8.230 nan 0.000 0.414 246 W N 0.584 121.978 121.300 0.157 0.000 2.333 246 W HA -0.167 4.490 4.660 -0.005 0.000 0.316 246 W C 1.735 178.315 176.519 0.102 0.000 1.215 246 W CA 1.093 58.494 57.345 0.093 0.000 1.278 246 W CB -0.194 29.311 29.460 0.074 0.000 1.154 246 W HN 0.510 nan 8.180 nan 0.000 0.486 247 D N -0.286 120.337 120.400 0.371 0.000 2.183 247 D HA -0.107 4.529 4.640 -0.006 0.000 0.203 247 D C 2.297 178.750 176.300 0.256 0.000 0.969 247 D CA 1.034 55.214 54.000 0.300 0.000 0.842 247 D CB -0.732 40.241 40.800 0.287 0.000 0.957 247 D HN -0.048 nan 8.370 nan 0.000 0.484 248 V N 1.471 121.539 119.914 0.256 0.000 2.358 248 V HA -0.159 3.957 4.120 -0.006 0.000 0.246 248 V C 2.498 178.779 176.094 0.311 0.000 1.047 248 V CA 0.925 63.379 62.300 0.257 0.000 1.035 248 V CB -0.329 31.668 31.823 0.290 0.000 0.658 248 V HN 0.242 nan 8.190 nan 0.000 0.452 249 L N -0.088 121.292 121.223 0.262 0.000 2.027 249 L HA -0.181 4.155 4.340 -0.006 0.000 0.206 249 L C 2.563 179.534 176.870 0.170 0.000 1.074 249 L CA 2.357 57.257 54.840 0.101 0.000 0.745 249 L CB -0.676 41.255 42.059 -0.213 0.000 0.898 249 L HN 0.407 nan 8.230 nan 0.000 0.433 250 T N 0.434 115.100 114.554 0.185 0.000 2.665 250 T HA -0.221 4.125 4.350 -0.006 0.000 0.268 250 T C 1.914 176.771 174.700 0.261 0.000 1.035 250 T CA 1.565 63.804 62.100 0.232 0.000 1.151 250 T CB -0.426 68.589 68.868 0.245 0.000 0.862 250 T HN 0.561 nan 8.240 nan 0.000 0.438 251 A N 1.384 124.319 122.820 0.190 0.000 1.902 251 A HA 0.173 4.489 4.320 -0.006 0.000 0.217 251 A C 2.633 180.308 177.584 0.152 0.000 1.181 251 A CA 1.825 53.913 52.037 0.084 0.000 0.623 251 A CB -1.059 17.921 19.000 -0.033 0.000 0.818 251 A HN 0.529 nan 8.150 nan 0.000 0.443 252 A N -1.698 121.278 122.820 0.259 0.000 2.015 252 A HA 0.045 4.362 4.320 -0.006 0.000 0.219 252 A C 1.952 179.752 177.584 0.360 0.000 1.163 252 A CA 1.379 53.656 52.037 0.401 0.000 0.646 252 A CB -0.603 18.733 19.000 0.561 0.000 0.806 252 A HN 0.631 nan 8.150 nan 0.000 0.448 253 F N 0.520 120.553 119.950 0.139 0.000 2.259 253 F HA -0.076 4.447 4.527 -0.007 0.000 0.298 253 F C 2.101 177.941 175.800 0.067 0.000 1.088 253 F CA 1.409 59.454 58.000 0.074 0.000 1.358 253 F CB -0.149 38.889 39.000 0.063 0.000 1.040 253 F HN 0.025 nan 8.300 nan 0.000 0.505 254 V N 0.229 120.192 119.914 0.082 0.000 2.295 254 V HA -0.249 3.867 4.120 -0.006 0.000 0.246 254 V C 2.718 178.783 176.094 -0.048 0.000 1.049 254 V CA 2.068 64.358 62.300 -0.017 0.000 1.024 254 V CB -1.672 30.187 31.823 0.061 0.000 0.648 254 V HN 0.491 nan 8.190 nan 0.000 0.447 255 G N -0.782 108.043 108.800 0.042 0.000 2.484 255 G HA2 -0.144 3.812 3.960 -0.006 0.000 0.218 255 G HA3 -0.144 3.812 3.960 -0.006 0.000 0.218 255 G C 0.904 175.789 174.900 -0.024 0.000 1.130 255 G CA 0.528 45.674 45.100 0.078 0.000 0.784 255 G HN 0.504 nan 8.290 nan 0.000 0.543 256 K N -0.215 120.114 120.400 -0.118 0.000 2.984 256 K HA 0.527 4.843 4.320 -0.006 0.000 0.211 256 K C 1.137 177.593 176.600 -0.240 0.000 1.174 256 K CA -0.047 56.077 56.287 -0.272 0.000 0.978 256 K CB 0.496 32.605 32.500 -0.652 0.000 1.212 256 K HN -0.018 nan 8.250 nan 0.000 0.589 257 A N 1.663 124.276 122.820 -0.344 0.000 2.032 257 A HA -0.204 4.112 4.320 -0.006 0.000 0.221 257 A C 1.435 178.918 177.584 -0.170 0.000 1.165 257 A CA 2.130 53.842 52.037 -0.541 0.000 0.645 257 A CB -0.432 18.252 19.000 -0.527 0.000 0.807 257 A HN 0.856 nan 8.150 nan 0.000 0.453 258 D N -0.090 120.235 120.400 -0.125 0.000 2.363 258 D HA -0.029 4.607 4.640 -0.006 0.000 0.226 258 D C 1.383 177.666 176.300 -0.028 0.000 1.020 258 D CA 0.325 54.288 54.000 -0.062 0.000 0.892 258 D CB -0.625 40.126 40.800 -0.083 0.000 0.900 258 D HN 0.488 nan 8.370 nan 0.000 0.531 259 L N -0.479 120.743 121.223 -0.001 0.000 2.141 259 L HA 0.122 4.458 4.340 -0.006 0.000 0.209 259 L C 1.412 178.295 176.870 0.022 0.000 1.094 259 L CA 0.953 55.806 54.840 0.022 0.000 0.763 259 L CB -0.314 41.791 42.059 0.077 0.000 0.908 259 L HN 0.179 nan 8.230 nan 0.000 0.437 260 A N -1.087 121.779 122.820 0.077 0.000 2.524 260 A HA 0.656 4.972 4.320 -0.006 0.000 0.286 260 A C -0.805 176.762 177.584 -0.027 0.000 1.203 260 A CA -0.696 51.325 52.037 -0.026 0.000 0.736 260 A CB 1.446 20.395 19.000 -0.085 0.000 1.322 260 A HN -0.075 nan 8.150 nan 0.000 0.424 261 K N -0.771 119.486 120.400 -0.239 0.000 2.280 261 K HA 0.766 5.082 4.320 -0.006 0.000 0.234 261 K C -1.583 174.971 176.600 -0.076 0.000 1.028 261 K CA -0.748 55.383 56.287 -0.260 0.000 0.882 261 K CB 2.159 34.241 32.500 -0.697 0.000 1.194 261 K HN 0.334 nan 8.250 nan 0.000 0.458 262 V N 1.580 121.603 119.914 0.181 0.000 2.686 262 V HA 0.180 4.296 4.120 -0.006 0.000 0.306 262 V C -1.482 174.839 176.094 0.378 0.000 1.065 262 V CA -0.615 61.870 62.300 0.307 0.000 0.894 262 V CB 1.987 33.961 31.823 0.252 0.000 1.004 262 V HN 0.651 nan 8.190 nan 0.000 0.424 263 Q N 2.722 122.680 119.800 0.262 0.000 2.333 263 Q HA 0.504 4.841 4.340 -0.006 0.000 0.268 263 Q C -0.492 175.528 176.000 0.033 0.000 1.007 263 Q CA -0.147 55.695 55.803 0.064 0.000 0.810 263 Q CB 1.809 30.408 28.738 -0.231 0.000 1.264 263 Q HN 0.770 nan 8.270 nan 0.000 0.452 264 T N 3.516 118.111 114.554 0.067 0.000 2.799 264 T HA 0.581 4.928 4.350 -0.006 0.000 0.296 264 T C 0.068 174.709 174.700 -0.099 0.000 0.947 264 T CA 0.493 62.607 62.100 0.023 0.000 1.141 264 T CB -0.216 68.719 68.868 0.112 0.000 0.891 264 T HN 0.598 nan 8.240 nan 0.000 0.533 265 I N 2.283 122.744 120.570 -0.181 0.000 2.785 265 I HA 0.731 4.897 4.170 -0.006 0.000 0.302 265 I C -0.228 175.770 176.117 -0.197 0.000 1.069 265 I CA -1.573 59.596 61.300 -0.219 0.000 1.045 265 I CB 1.669 39.445 38.000 -0.373 0.000 1.236 265 I HN 0.546 nan 8.210 nan 0.000 0.429 266 N N 2.430 121.042 118.700 -0.145 0.000 2.479 266 N HA 0.761 5.497 4.740 -0.006 0.000 0.285 266 N C -0.537 174.961 175.510 -0.021 0.000 1.075 266 N CA -0.006 52.991 53.050 -0.088 0.000 0.967 266 N CB 1.737 40.194 38.487 -0.050 0.000 1.137 266 N HN 0.878 nan 8.380 nan 0.000 0.472 267 S N 1.031 116.772 115.700 0.068 0.000 2.541 267 S HA 0.727 5.193 4.470 -0.006 0.000 0.271 267 S C -1.033 173.839 174.600 0.454 0.000 1.133 267 S CA -0.848 57.529 58.200 0.295 0.000 0.876 267 S CB 0.546 64.016 63.200 0.450 0.000 1.105 267 S HN 0.450 nan 8.310 nan 0.000 0.470 268 I N 0.713 121.551 120.570 0.446 0.000 2.957 268 I HA 0.893 5.059 4.170 -0.006 0.000 0.310 268 I C -1.157 175.062 176.117 0.169 0.000 1.063 268 I CA -1.043 60.471 61.300 0.357 0.000 1.033 268 I CB 1.883 40.012 38.000 0.216 0.000 1.230 268 I HN 0.433 nan 8.210 nan 0.000 0.447 269 V N 3.777 123.657 119.914 -0.056 0.000 2.495 269 V HA 0.458 4.574 4.120 -0.006 0.000 0.298 269 V C -0.453 175.617 176.094 -0.040 0.000 1.031 269 V CA -0.248 61.910 62.300 -0.237 0.000 0.871 269 V CB 1.573 33.043 31.823 -0.588 0.000 0.988 269 V HN 0.803 nan 8.190 nan 0.000 0.432 270 H N 3.832 122.784 119.070 -0.196 0.000 2.652 270 H HA 0.219 4.772 4.556 -0.006 0.000 0.349 270 H C 0.373 175.548 175.328 -0.254 0.000 1.099 270 H CA 0.033 55.937 56.048 -0.240 0.000 1.417 270 H CB 1.698 31.341 29.762 -0.198 0.000 1.457 270 H HN 0.702 nan 8.280 nan 0.000 0.568 271 T N 2.736 117.129 114.554 -0.268 0.000 2.975 271 T HA 0.062 4.409 4.350 -0.006 0.000 0.257 271 T C -1.088 173.557 174.700 -0.092 0.000 1.003 271 T CA -0.031 61.961 62.100 -0.179 0.000 0.932 271 T CB 0.320 69.118 68.868 -0.115 0.000 1.087 271 T HN 0.563 nan 8.240 nan 0.000 0.512 272 Y N -1.790 118.489 120.300 -0.036 0.000 2.670 272 Y HA 0.662 5.208 4.550 -0.006 0.000 0.334 272 Y C 0.268 176.163 175.900 -0.009 0.000 1.185 272 Y CA -1.301 56.775 58.100 -0.040 0.000 1.053 272 Y CB 0.542 38.966 38.460 -0.060 0.000 1.298 272 Y HN 0.140 nan 8.280 nan 0.000 0.459 273 G N 0.531 109.479 108.800 0.246 0.000 2.693 273 G HA2 -0.165 3.792 3.960 -0.006 0.000 0.226 273 G HA3 -0.165 3.792 3.960 -0.006 0.000 0.226 273 G C -2.390 172.591 174.900 0.136 0.000 1.354 273 G CA -0.372 44.832 45.100 0.172 0.000 0.873 273 G HN 0.668 nan 8.290 nan 0.000 0.562 274 P HA 0.048 nan 4.420 nan 0.000 0.223 274 P C 1.655 179.001 177.300 0.077 0.000 1.151 274 P CA 2.053 65.202 63.100 0.083 0.000 0.787 274 P CB -0.056 31.649 31.700 0.009 0.000 0.788 275 S N -1.440 114.318 115.700 0.096 0.000 2.597 275 S HA 0.044 4.510 4.470 -0.006 0.000 0.224 275 S C 0.781 175.509 174.600 0.213 0.000 0.955 275 S CA -0.719 57.549 58.200 0.114 0.000 0.933 275 S CB -1.167 62.151 63.200 0.196 0.000 0.788 275 S HN 0.282 nan 8.310 nan 0.000 0.488 276 Q N 0.716 120.654 119.800 0.230 0.000 2.330 276 Q HA 0.440 4.777 4.340 -0.006 0.000 0.279 276 Q C 1.142 177.234 176.000 0.154 0.000 1.024 276 Q CA 0.499 56.384 55.803 0.137 0.000 0.900 276 Q CB -0.001 28.781 28.738 0.073 0.000 1.221 276 Q HN 0.488 nan 8.270 nan 0.000 0.396 277 G N 1.929 110.749 108.800 0.033 0.000 2.253 277 G HA2 -0.348 3.608 3.960 -0.006 0.000 0.251 277 G HA3 -0.348 3.608 3.960 -0.006 0.000 0.251 277 G C 0.243 175.096 174.900 -0.079 0.000 0.998 277 G CA 0.185 45.279 45.100 -0.010 0.000 0.621 277 G HN 0.750 nan 8.290 nan 0.000 0.524 278 R N 2.012 122.461 120.500 -0.085 0.000 2.537 278 R HA 0.416 4.752 4.340 -0.006 0.000 0.280 278 R C 0.470 176.589 176.300 -0.301 0.000 1.058 278 R CA 0.914 56.881 56.100 -0.222 0.000 1.057 278 R CB 0.125 30.236 30.300 -0.315 0.000 0.973 278 R HN 0.403 nan 8.270 nan 0.000 0.438 279 T N 0.473 114.842 114.554 -0.308 0.000 2.795 279 T HA 0.518 4.864 4.350 -0.006 0.000 0.282 279 T C -0.347 174.277 174.700 -0.127 0.000 0.980 279 T CA -0.821 61.128 62.100 -0.251 0.000 1.012 279 T CB 1.702 70.346 68.868 -0.373 0.000 0.936 279 T HN 0.226 nan 8.240 nan 0.000 0.457 280 V N 2.783 122.788 119.914 0.152 0.000 2.623 280 V HA 0.428 4.544 4.120 -0.006 0.000 0.304 280 V C 0.021 176.323 176.094 0.346 0.000 1.054 280 V CA -1.064 61.363 62.300 0.212 0.000 0.882 280 V CB 1.675 33.507 31.823 0.015 0.000 1.002 280 V HN 1.075 nan 8.190 nan 0.000 0.424 281 E N 2.803 123.167 120.200 0.274 0.000 2.344 281 E HA 0.459 4.806 4.350 -0.006 0.000 0.270 281 E C -0.736 175.893 176.600 0.050 0.000 1.021 281 E CA 0.062 56.487 56.400 0.042 0.000 0.887 281 E CB 0.820 30.411 29.700 -0.181 0.000 0.997 281 E HN 0.766 nan 8.360 nan 0.000 0.429 282 T N 3.956 118.537 114.554 0.045 0.000 2.912 282 T HA 0.081 4.427 4.350 -0.006 0.000 0.299 282 T C -0.159 174.550 174.700 0.015 0.000 1.052 282 T CA -0.637 61.488 62.100 0.043 0.000 0.996 282 T CB 1.369 70.284 68.868 0.077 0.000 1.070 282 T HN 0.613 nan 8.240 nan 0.000 0.465 283 D N 1.078 121.482 120.400 0.006 0.000 2.264 283 D HA -0.012 4.624 4.640 -0.006 0.000 0.208 283 D C 1.537 177.841 176.300 0.006 0.000 0.966 283 D CA 1.424 55.421 54.000 -0.004 0.000 0.864 283 D CB -0.319 40.477 40.800 -0.008 0.000 0.933 283 D HN 0.711 nan 8.370 nan 0.000 0.499 284 D N 0.732 121.145 120.400 0.021 0.000 2.269 284 D HA 0.160 4.796 4.640 -0.006 0.000 0.208 284 D C 1.505 177.827 176.300 0.038 0.000 0.963 284 D CA 0.973 54.990 54.000 0.028 0.000 0.864 284 D CB -0.672 40.150 40.800 0.036 0.000 0.936 284 D HN 0.406 nan 8.370 nan 0.000 0.505 285 G N -0.215 108.615 108.800 0.050 0.000 2.570 285 G HA2 0.414 4.370 3.960 -0.006 0.000 0.276 285 G HA3 0.414 4.370 3.960 -0.006 0.000 0.276 285 G C 0.461 175.381 174.900 0.033 0.000 1.346 285 G CA -0.054 45.092 45.100 0.077 0.000 1.034 285 G HN 0.762 nan 8.290 nan 0.000 0.512 286 R N -0.716 119.802 120.500 0.029 0.000 2.536 286 R HA 0.539 4.875 4.340 -0.006 0.000 0.279 286 R C -2.857 173.339 176.300 -0.174 0.000 1.001 286 R CA -1.606 54.457 56.100 -0.060 0.000 1.027 286 R CB 0.965 31.231 30.300 -0.057 0.000 1.096 286 R HN 0.162 nan 8.270 nan 0.000 0.502 287 P HA 0.067 nan 4.420 nan 0.000 0.271 287 P C -1.041 175.973 177.300 -0.476 0.000 1.216 287 P CA -0.343 62.585 63.100 -0.287 0.000 0.771 287 P CB 0.974 32.545 31.700 -0.216 0.000 0.864 288 V N 4.130 123.728 119.914 -0.526 0.000 2.711 288 V HA 0.198 4.314 4.120 -0.006 0.000 0.304 288 V C -0.591 175.227 176.094 -0.460 0.000 1.097 288 V CA -0.601 61.391 62.300 -0.514 0.000 0.906 288 V CB 1.797 33.394 31.823 -0.377 0.000 1.015 288 V HN 0.580 nan 8.190 nan 0.000 0.427 289 H N 4.107 123.178 119.070 0.002 0.000 2.787 289 H HA 0.395 4.948 4.556 -0.007 0.000 0.275 289 H C -0.414 174.952 175.328 0.064 0.000 1.183 289 H CA -0.338 55.736 56.048 0.043 0.000 1.290 289 H CB 1.312 31.124 29.762 0.083 0.000 1.438 289 H HN 0.320 nan 8.280 nan 0.000 0.487 290 V N 4.597 124.583 119.914 0.119 0.000 2.406 290 V HA 0.036 4.152 4.120 -0.006 0.000 0.272 290 V C 0.853 177.018 176.094 0.119 0.000 1.043 290 V CA -0.703 61.660 62.300 0.106 0.000 0.915 290 V CB 1.434 33.305 31.823 0.079 0.000 0.988 290 V HN 0.421 nan 8.190 nan 0.000 0.466 291 V N 6.957 126.879 119.914 0.013 0.000 2.637 291 V HA 0.293 4.409 4.120 -0.006 0.000 0.296 291 V C -0.192 175.971 176.094 0.116 0.000 1.046 291 V CA 0.182 62.433 62.300 -0.082 0.000 1.066 291 V CB 0.237 31.803 31.823 -0.428 0.000 0.968 291 V HN 0.919 nan 8.190 nan 0.000 0.483 292 Y N 1.259 121.502 120.300 -0.094 0.000 2.705 292 Y HA 0.623 5.169 4.550 -0.007 0.000 0.332 292 Y C -0.289 175.584 175.900 -0.045 0.000 1.221 292 Y CA -2.201 55.866 58.100 -0.056 0.000 1.059 292 Y CB 0.752 39.196 38.460 -0.026 0.000 1.298 292 Y HN 0.483 nan 8.280 nan 0.000 0.459 293 D N 0.565 120.915 120.400 -0.083 0.000 2.746 293 D HA -0.121 4.516 4.640 -0.006 0.000 0.241 293 D C -1.092 175.110 176.300 -0.163 0.000 1.140 293 D CA 0.559 54.455 54.000 -0.174 0.000 0.707 293 D CB -0.704 39.856 40.800 -0.400 0.000 1.034 293 D HN 0.603 nan 8.370 nan 0.000 0.423 294 V N 1.948 121.797 119.914 -0.108 0.000 2.637 294 V HA 0.078 4.194 4.120 -0.006 0.000 0.296 294 V C 1.245 177.317 176.094 -0.037 0.000 1.046 294 V CA -0.552 61.677 62.300 -0.118 0.000 1.066 294 V CB 1.397 33.086 31.823 -0.224 0.000 0.968 294 V HN 0.371 nan 8.190 nan 0.000 0.483 295 N N 2.642 121.337 118.700 -0.008 0.000 2.399 295 N HA -0.001 4.735 4.740 -0.006 0.000 0.259 295 N C 0.982 176.573 175.510 0.135 0.000 1.160 295 N CA 0.200 53.287 53.050 0.061 0.000 0.946 295 N CB 0.357 38.870 38.487 0.044 0.000 1.156 295 N HN 0.852 nan 8.380 nan 0.000 0.489 296 H N 3.998 123.132 119.070 0.106 0.000 2.251 296 H HA -0.149 4.404 4.556 -0.006 0.000 0.294 296 H C 0.573 176.084 175.328 0.304 0.000 1.078 296 H CA 2.386 58.568 56.048 0.223 0.000 1.246 296 H CB 0.352 30.242 29.762 0.213 0.000 1.358 296 H HN 0.572 nan 8.280 nan 0.000 0.488 297 D N -0.101 120.473 120.400 0.291 0.000 2.097 297 D HA -0.114 4.523 4.640 -0.006 0.000 0.195 297 D C 2.396 178.771 176.300 0.126 0.000 0.989 297 D CA 0.882 55.007 54.000 0.208 0.000 0.827 297 D CB -0.178 40.740 40.800 0.196 0.000 0.966 297 D HN 0.302 nan 8.370 nan 0.000 0.456 298 R N -0.319 120.250 120.500 0.114 0.000 2.073 298 R HA -0.104 4.232 4.340 -0.006 0.000 0.234 298 R C 2.379 178.750 176.300 0.118 0.000 1.134 298 R CA 0.608 56.760 56.100 0.087 0.000 0.952 298 R CB -0.800 29.531 30.300 0.052 0.000 0.850 298 R HN 0.296 nan 8.270 nan 0.000 0.433 299 F N 0.499 120.409 119.950 -0.067 0.000 2.046 299 F HA -0.273 4.250 4.527 -0.007 0.000 0.297 299 F C 1.922 177.628 175.800 -0.157 0.000 1.123 299 F CA 1.694 59.606 58.000 -0.145 0.000 1.199 299 F CB -0.392 38.392 39.000 -0.361 0.000 0.972 299 F HN -0.097 nan 8.300 nan 0.000 0.474 300 F N 0.889 120.697 119.950 -0.237 0.000 2.234 300 F HA -0.066 4.459 4.527 -0.004 0.000 0.299 300 F C 2.724 178.431 175.800 -0.155 0.000 1.087 300 F CA 1.410 59.202 58.000 -0.346 0.000 1.340 300 F CB -1.402 37.390 39.000 -0.347 0.000 1.031 300 F HN 0.197 nan 8.300 nan 0.000 0.500 301 D N -0.876 119.575 120.400 0.083 0.000 2.144 301 D HA -0.267 4.369 4.640 -0.006 0.000 0.199 301 D C 1.864 178.212 176.300 0.081 0.000 0.984 301 D CA 1.382 55.428 54.000 0.077 0.000 0.834 301 D CB -1.252 39.593 40.800 0.075 0.000 0.955 301 D HN 0.537 nan 8.370 nan 0.000 0.465 302 Y N 0.826 121.076 120.300 -0.082 0.000 2.114 302 Y HA -0.128 4.418 4.550 -0.007 0.000 0.284 302 Y C 2.520 178.346 175.900 -0.123 0.000 1.143 302 Y CA 1.949 59.994 58.100 -0.091 0.000 1.135 302 Y CB -0.080 38.336 38.460 -0.073 0.000 0.980 302 Y HN 0.348 nan 8.280 nan 0.000 0.499 303 I N -1.328 119.073 120.570 -0.282 0.000 2.394 303 I HA -0.176 3.990 4.170 -0.006 0.000 0.251 303 I C 2.308 178.313 176.117 -0.186 0.000 1.136 303 I CA 1.957 63.047 61.300 -0.350 0.000 1.425 303 I CB -1.017 36.770 38.000 -0.354 0.000 1.079 303 I HN 0.329 nan 8.210 nan 0.000 0.425 304 T N -0.185 114.340 114.554 -0.048 0.000 2.985 304 T HA -0.060 4.287 4.350 -0.006 0.000 0.266 304 T C 2.061 176.690 174.700 -0.119 0.000 1.076 304 T CA 0.800 62.886 62.100 -0.024 0.000 1.135 304 T CB -0.315 68.651 68.868 0.163 0.000 0.890 304 T HN 0.411 nan 8.240 nan 0.000 0.480 305 R N 0.152 120.591 120.500 -0.101 0.000 2.080 305 R HA 0.039 4.375 4.340 -0.006 0.000 0.236 305 R C 2.577 178.782 176.300 -0.157 0.000 1.137 305 R CA 1.806 57.843 56.100 -0.105 0.000 0.943 305 R CB -0.633 29.652 30.300 -0.025 0.000 0.846 305 R HN 0.422 nan 8.270 nan 0.000 0.431 306 L N -0.048 121.033 121.223 -0.236 0.000 1.989 306 L HA -0.221 4.115 4.340 -0.006 0.000 0.211 306 L C 2.713 179.414 176.870 -0.282 0.000 1.071 306 L CA 1.481 56.138 54.840 -0.306 0.000 0.749 306 L CB -0.704 41.069 42.059 -0.477 0.000 0.890 306 L HN 0.301 nan 8.230 nan 0.000 0.431 307 A N 0.085 122.775 122.820 -0.216 0.000 1.948 307 A HA -0.242 4.074 4.320 -0.006 0.000 0.220 307 A C 2.255 179.813 177.584 -0.044 0.000 1.177 307 A CA 1.866 53.870 52.037 -0.054 0.000 0.636 307 A CB -0.424 18.549 19.000 -0.046 0.000 0.815 307 A HN 0.378 nan 8.150 nan 0.000 0.449 308 K N -0.397 119.921 120.400 -0.136 0.000 2.439 308 K HA -0.011 4.305 4.320 -0.006 0.000 0.197 308 K C 1.582 178.188 176.600 0.008 0.000 1.041 308 K CA 0.747 56.959 56.287 -0.124 0.000 0.970 308 K CB -0.027 32.221 32.500 -0.420 0.000 0.773 308 K HN 0.429 nan 8.250 nan 0.000 0.479 309 K N 0.788 121.163 120.400 -0.041 0.000 2.362 309 K HA -0.031 4.285 4.320 -0.006 0.000 0.200 309 K C 0.820 177.439 176.600 0.031 0.000 1.046 309 K CA 0.511 56.788 56.287 -0.018 0.000 0.952 309 K CB 0.085 32.540 32.500 -0.074 0.000 0.753 309 K HN -0.049 nan 8.250 nan 0.000 0.466 310 V N 0.000 119.954 119.914 0.067 0.000 2.409 310 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 310 V CA 0.000 62.392 62.300 0.153 0.000 1.235 310 V CB 0.000 31.985 31.823 0.270 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556