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 2bqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE 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 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 3.626 124.277 120.570 0.136 0.000 2.436 2 I HA 0.621 4.792 4.170 0.002 0.000 0.289 2 I C -0.535 175.704 176.117 0.203 0.000 1.010 2 I CA -0.918 60.520 61.300 0.230 0.000 1.098 2 I CB 2.258 40.413 38.000 0.259 0.000 1.266 2 I HN 0.280 nan 8.210 nan 0.000 0.434 3 V N 7.237 127.285 119.914 0.223 0.000 2.495 3 V HA 0.434 4.556 4.120 0.002 0.000 0.298 3 V C -0.382 175.839 176.094 0.212 0.000 1.031 3 V CA -0.658 61.776 62.300 0.223 0.000 0.871 3 V CB 2.252 34.230 31.823 0.257 0.000 0.988 3 V HN 0.494 nan 8.190 nan 0.000 0.432 4 L N 5.468 126.810 121.223 0.198 0.000 2.318 4 L HA 0.595 4.937 4.340 0.002 0.000 0.277 4 L C -1.175 175.786 176.870 0.152 0.000 1.008 4 L CA -0.482 54.440 54.840 0.137 0.000 0.846 4 L CB 0.951 43.054 42.059 0.074 0.000 1.220 4 L HN 0.651 nan 8.230 nan 0.000 0.423 5 F N 6.023 125.946 119.950 -0.045 0.000 2.410 5 F HA 0.585 5.114 4.527 0.003 0.000 0.349 5 F C -0.835 174.835 175.800 -0.216 0.000 1.117 5 F CA -0.502 57.364 58.000 -0.224 0.000 1.104 5 F CB 1.303 40.124 39.000 -0.298 0.000 1.122 5 F HN 0.088 nan 8.300 nan 0.000 0.483 6 V N 5.755 125.129 119.914 -0.899 0.000 2.417 6 V HA 0.324 4.446 4.120 0.002 0.000 0.291 6 V C -0.965 174.442 176.094 -1.145 0.000 1.024 6 V CA -0.710 61.149 62.300 -0.736 0.000 0.861 6 V CB 1.501 33.127 31.823 -0.328 0.000 0.985 6 V HN 0.683 nan 8.190 nan 0.000 0.436 7 D N 4.315 124.218 120.400 -0.828 0.000 2.473 7 D HA 0.357 4.998 4.640 0.002 0.000 0.253 7 D C -0.749 175.388 176.300 -0.272 0.000 1.233 7 D CA -0.491 53.081 54.000 -0.713 0.000 0.908 7 D CB 1.049 41.553 40.800 -0.494 0.000 1.170 7 D HN 0.164 nan 8.370 nan 0.000 0.558 8 F N 1.937 121.687 119.950 -0.334 0.000 2.543 8 F HA 0.161 4.689 4.527 0.003 0.000 0.375 8 F C 1.242 176.976 175.800 -0.111 0.000 1.075 8 F CA -0.752 57.107 58.000 -0.235 0.000 1.225 8 F CB -0.043 38.743 39.000 -0.356 0.000 1.099 8 F HN 0.131 nan 8.300 nan 0.000 0.561 9 D N 3.398 123.864 120.400 0.110 0.000 2.458 9 D HA -0.060 4.582 4.640 0.002 0.000 0.243 9 D C 0.675 176.951 176.300 -0.041 0.000 1.146 9 D CA 0.101 54.182 54.000 0.135 0.000 0.877 9 D CB 0.034 40.944 40.800 0.183 0.000 1.176 9 D HN 0.680 nan 8.370 nan 0.000 0.461 10 Y N 0.202 120.624 120.300 0.203 0.000 2.922 10 Y HA -0.368 4.183 4.550 0.002 0.000 0.220 10 Y C 0.906 176.861 175.900 0.092 0.000 1.086 10 Y CA -0.370 57.780 58.100 0.083 0.000 0.937 10 Y CB -2.300 36.197 38.460 0.062 0.000 1.125 10 Y HN 0.294 nan 8.280 nan 0.000 0.514 11 F N 1.191 121.025 119.950 -0.195 0.000 2.050 11 F HA -0.402 4.126 4.527 0.003 0.000 0.294 11 F C 2.192 177.913 175.800 -0.132 0.000 1.113 11 F CA 2.371 60.277 58.000 -0.157 0.000 1.225 11 F CB -0.839 38.152 39.000 -0.015 0.000 0.953 11 F HN 0.376 nan 8.300 nan 0.000 0.501 12 Y N 0.016 120.056 120.300 -0.433 0.000 2.128 12 Y HA -0.156 4.396 4.550 0.003 0.000 0.284 12 Y C 2.677 178.202 175.900 -0.625 0.000 1.154 12 Y CA 0.869 58.400 58.100 -0.948 0.000 1.149 12 Y CB -1.865 36.159 38.460 -0.726 0.000 0.976 12 Y HN 0.179 nan 8.280 nan 0.000 0.505 13 A N -0.226 122.559 122.820 -0.059 0.000 1.930 13 A HA -0.246 4.075 4.320 0.002 0.000 0.217 13 A C 2.292 179.910 177.584 0.057 0.000 1.175 13 A CA 1.683 53.758 52.037 0.063 0.000 0.627 13 A CB -0.875 18.253 19.000 0.213 0.000 0.815 13 A HN 0.533 nan 8.150 nan 0.000 0.443 14 Q N -0.264 119.481 119.800 -0.091 0.000 2.170 14 Q HA -0.110 4.232 4.340 0.002 0.000 0.203 14 Q C 1.762 177.653 176.000 -0.181 0.000 0.976 14 Q CA 1.659 57.331 55.803 -0.218 0.000 0.858 14 Q CB -0.183 28.104 28.738 -0.752 0.000 0.907 14 Q HN 0.404 nan 8.270 nan 0.000 0.433 15 V N 1.190 120.925 119.914 -0.298 0.000 2.427 15 V HA -0.191 3.930 4.120 0.002 0.000 0.248 15 V C 2.079 178.133 176.094 -0.067 0.000 1.051 15 V CA 1.734 63.894 62.300 -0.233 0.000 1.048 15 V CB -0.388 31.227 31.823 -0.347 0.000 0.666 15 V HN 0.370 nan 8.190 nan 0.000 0.456 16 E N 0.060 120.241 120.200 -0.032 0.000 2.204 16 E HA -0.177 4.174 4.350 0.002 0.000 0.194 16 E C 2.146 178.765 176.600 0.032 0.000 0.989 16 E CA 0.853 57.277 56.400 0.041 0.000 0.824 16 E CB -0.100 29.640 29.700 0.066 0.000 0.756 16 E HN 0.707 nan 8.360 nan 0.000 0.477 17 E N 0.453 120.672 120.200 0.032 0.000 2.152 17 E HA -0.081 4.270 4.350 0.002 0.000 0.192 17 E C 2.218 178.833 176.600 0.025 0.000 0.983 17 E CA 0.691 57.120 56.400 0.049 0.000 0.818 17 E CB 0.145 29.903 29.700 0.097 0.000 0.758 17 E HN 0.048 nan 8.360 nan 0.000 0.467 18 V N 1.209 121.125 119.914 0.002 0.000 2.323 18 V HA -0.204 3.918 4.120 0.002 0.000 0.244 18 V C 2.090 178.186 176.094 0.002 0.000 1.041 18 V CA 1.173 63.469 62.300 -0.005 0.000 1.025 18 V CB -0.266 31.540 31.823 -0.028 0.000 0.656 18 V HN 0.178 nan 8.190 nan 0.000 0.451 19 L N 0.575 121.802 121.223 0.006 0.000 2.456 19 L HA 0.051 4.393 4.340 0.002 0.000 0.224 19 L C 0.889 177.767 176.870 0.015 0.000 1.148 19 L CA 1.344 56.191 54.840 0.011 0.000 0.825 19 L CB -0.737 41.332 42.059 0.017 0.000 0.937 19 L HN 0.454 nan 8.230 nan 0.000 0.450 20 N N -1.681 117.031 118.700 0.018 0.000 2.839 20 N HA 0.164 4.905 4.740 0.002 0.000 0.230 20 N C -2.236 173.288 175.510 0.022 0.000 1.388 20 N CA -1.172 51.890 53.050 0.020 0.000 0.747 20 N CB 0.988 39.489 38.487 0.025 0.000 1.411 20 N HN -0.247 nan 8.380 nan 0.000 0.556 21 P HA -0.153 nan 4.420 nan 0.000 0.218 21 P C 1.138 178.452 177.300 0.023 0.000 1.146 21 P CA 1.336 64.449 63.100 0.021 0.000 0.820 21 P CB 0.189 31.898 31.700 0.016 0.000 0.778 22 S N -1.596 114.117 115.700 0.021 0.000 2.595 22 S HA -0.056 4.416 4.470 0.002 0.000 0.235 22 S C 1.614 176.228 174.600 0.023 0.000 0.974 22 S CA 0.702 58.914 58.200 0.020 0.000 0.942 22 S CB -1.329 61.881 63.200 0.018 0.000 0.766 22 S HN 0.148 nan 8.310 nan 0.000 0.536 23 L N -0.038 121.201 121.223 0.027 0.000 2.446 23 L HA 0.196 4.537 4.340 0.002 0.000 0.219 23 L C 0.777 177.667 176.870 0.033 0.000 1.116 23 L CA 0.187 55.044 54.840 0.029 0.000 0.844 23 L CB -0.234 41.846 42.059 0.034 0.000 0.970 23 L HN 0.185 nan 8.230 nan 0.000 0.457 24 K N 0.624 121.047 120.400 0.039 0.000 2.489 24 K HA 0.186 4.508 4.320 0.002 0.000 0.278 24 K C 1.080 177.698 176.600 0.030 0.000 1.000 24 K CA 0.738 57.051 56.287 0.044 0.000 1.012 24 K CB 0.490 33.016 32.500 0.044 0.000 0.903 24 K HN 0.232 nan 8.250 nan 0.000 0.485 25 G N 2.570 111.385 108.800 0.026 0.000 2.358 25 G HA2 -0.276 3.685 3.960 0.002 0.000 0.224 25 G HA3 -0.276 3.685 3.960 0.002 0.000 0.224 25 G C -0.055 174.857 174.900 0.019 0.000 1.073 25 G CA -0.208 44.904 45.100 0.020 0.000 0.635 25 G HN 0.521 nan 8.290 nan 0.000 0.509 26 K N 2.302 122.712 120.400 0.016 0.000 2.098 26 K HA 0.495 4.816 4.320 0.002 0.000 0.257 26 K C -2.419 174.179 176.600 -0.004 0.000 0.999 26 K CA -1.648 54.645 56.287 0.010 0.000 0.924 26 K CB 1.524 34.028 32.500 0.006 0.000 1.028 26 K HN 0.107 nan 8.250 nan 0.000 0.466 27 P HA 0.050 nan 4.420 nan 0.000 0.276 27 P C -0.822 176.419 177.300 -0.098 0.000 1.253 27 P CA -0.163 62.916 63.100 -0.036 0.000 0.766 27 P CB 0.732 32.432 31.700 -0.001 0.000 0.845 28 V N 5.131 124.986 119.914 -0.098 0.000 2.459 28 V HA 0.316 4.438 4.120 0.002 0.000 0.295 28 V C 0.286 176.295 176.094 -0.142 0.000 1.029 28 V CA -0.695 61.540 62.300 -0.109 0.000 0.874 28 V CB 2.219 34.030 31.823 -0.020 0.000 0.985 28 V HN 0.265 nan 8.190 nan 0.000 0.438 29 V N 5.381 125.159 119.914 -0.227 0.000 2.376 29 V HA 0.391 4.513 4.120 0.002 0.000 0.287 29 V C -0.245 175.831 176.094 -0.030 0.000 1.015 29 V CA -0.614 61.577 62.300 -0.182 0.000 0.834 29 V CB 1.847 33.428 31.823 -0.403 0.000 1.001 29 V HN 0.604 nan 8.190 nan 0.000 0.428 30 V N 4.804 124.737 119.914 0.032 0.000 2.348 30 V HA 0.411 4.532 4.120 0.002 0.000 0.270 30 V C 0.201 176.335 176.094 0.066 0.000 1.037 30 V CA -0.214 62.143 62.300 0.095 0.000 0.872 30 V CB 0.783 32.689 31.823 0.139 0.000 1.002 30 V HN 1.062 nan 8.190 nan 0.000 0.464 31 C N 4.072 123.376 119.300 0.006 0.000 2.822 31 C HA 0.839 5.300 4.460 0.002 0.000 0.341 31 C C -0.065 174.777 174.990 -0.246 0.000 1.301 31 C CA -1.016 57.894 59.018 -0.179 0.000 1.706 31 C CB 1.578 29.069 27.740 -0.415 0.000 2.178 31 C HN 0.487 nan 8.230 nan 0.000 0.481 32 V N 1.266 120.996 119.914 -0.305 0.000 2.350 32 V HA 0.345 4.466 4.120 0.002 0.000 0.285 32 V C -1.020 174.895 176.094 -0.299 0.000 1.014 32 V CA 0.000 62.191 62.300 -0.182 0.000 0.831 32 V CB 0.350 32.139 31.823 -0.057 0.000 1.000 32 V HN 0.688 nan 8.190 nan 0.000 0.433 33 F N 3.199 123.143 119.950 -0.011 0.000 2.404 33 F HA 0.218 4.747 4.527 0.003 0.000 0.359 33 F C 1.788 177.547 175.800 -0.067 0.000 1.134 33 F CA -0.262 57.705 58.000 -0.056 0.000 1.160 33 F CB 1.341 40.315 39.000 -0.042 0.000 1.186 33 F HN 0.612 nan 8.300 nan 0.000 0.526 34 S N 1.095 116.803 115.700 0.014 0.000 2.507 34 S HA 0.110 4.581 4.470 0.002 0.000 0.235 34 S C 1.966 176.558 174.600 -0.013 0.000 0.988 34 S CA 0.504 58.688 58.200 -0.026 0.000 0.944 34 S CB -0.389 62.755 63.200 -0.095 0.000 0.762 34 S HN 1.132 nan 8.310 nan 0.000 0.526 35 G N 2.289 111.088 108.800 -0.002 0.000 2.383 35 G HA2 -0.364 3.598 3.960 0.002 0.000 0.229 35 G HA3 -0.364 3.598 3.960 0.002 0.000 0.229 35 G C 1.145 176.039 174.900 -0.009 0.000 1.089 35 G CA 0.271 45.379 45.100 0.013 0.000 0.640 35 G HN 0.422 nan 8.290 nan 0.000 0.510 36 R N 0.063 120.530 120.500 -0.056 0.000 2.134 36 R HA -0.039 4.303 4.340 0.002 0.000 0.248 36 R C 1.374 177.742 176.300 0.114 0.000 1.143 36 R CA 2.272 58.370 56.100 -0.002 0.000 0.957 36 R CB -0.514 29.759 30.300 -0.045 0.000 0.867 36 R HN 1.040 nan 8.270 nan 0.000 0.441 37 F N -2.971 117.004 119.950 0.042 0.000 3.122 37 F HA 0.292 4.820 4.527 0.002 0.000 0.325 37 F C -1.027 174.797 175.800 0.039 0.000 1.162 37 F CA -1.737 56.282 58.000 0.031 0.000 0.876 37 F CB 0.536 39.549 39.000 0.020 0.000 1.429 37 F HN -0.322 nan 8.300 nan 0.000 0.484 38 E N 1.597 122.027 120.200 0.382 0.000 2.614 38 E HA 0.097 4.448 4.350 0.002 0.000 0.245 38 E C -0.190 176.536 176.600 0.209 0.000 1.039 38 E CA 1.408 57.942 56.400 0.224 0.000 0.948 38 E CB -0.633 29.183 29.700 0.193 0.000 0.937 38 E HN 0.619 nan 8.360 nan 0.000 0.498 39 D N 2.240 122.693 120.400 0.088 0.000 2.911 39 D HA -0.202 4.440 4.640 0.002 0.000 0.227 39 D C -0.670 175.607 176.300 -0.038 0.000 1.164 39 D CA 1.269 55.346 54.000 0.130 0.000 0.782 39 D CB -1.588 39.274 40.800 0.102 0.000 1.094 39 D HN 0.489 nan 8.370 nan 0.000 0.425 40 S N -0.777 114.677 115.700 -0.410 0.000 2.580 40 S HA 0.648 5.119 4.470 0.002 0.000 0.274 40 S C 0.763 175.166 174.600 -0.329 0.000 1.329 40 S CA 0.544 58.256 58.200 -0.813 0.000 1.036 40 S CB 2.577 64.750 63.200 -1.712 0.000 0.919 40 S HN 0.896 nan 8.310 nan 0.000 0.515 41 G N 0.311 108.953 108.800 -0.263 0.000 2.359 41 G HA2 0.536 4.497 3.960 0.002 0.000 0.303 41 G HA3 0.536 4.497 3.960 0.002 0.000 0.303 41 G C -0.838 173.963 174.900 -0.164 0.000 1.293 41 G CA -0.366 44.611 45.100 -0.205 0.000 0.964 41 G HN 1.625 nan 8.290 nan 0.000 0.531 42 A N -1.377 121.347 122.820 -0.159 0.000 2.435 42 A HA 0.906 5.227 4.320 0.002 0.000 0.296 42 A C -0.394 177.120 177.584 -0.116 0.000 1.147 42 A CA -0.393 51.582 52.037 -0.103 0.000 0.775 42 A CB 1.839 20.803 19.000 -0.058 0.000 1.340 42 A HN 1.804 nan 8.150 nan 0.000 0.427 43 V N 1.312 121.192 119.914 -0.057 0.000 2.432 43 V HA 0.429 4.550 4.120 0.002 0.000 0.275 43 V C 1.261 177.349 176.094 -0.009 0.000 1.043 43 V CA 0.593 62.875 62.300 -0.030 0.000 0.925 43 V CB 0.916 32.741 31.823 0.004 0.000 0.985 43 V HN 1.160 nan 8.190 nan 0.000 0.466 44 A N 4.080 126.914 122.820 0.022 0.000 1.984 44 A HA 0.315 4.636 4.320 0.002 0.000 0.214 44 A C 1.004 178.608 177.584 0.034 0.000 1.173 44 A CA 1.243 53.325 52.037 0.074 0.000 0.673 44 A CB 0.276 19.395 19.000 0.198 0.000 0.830 44 A HN 0.787 nan 8.150 nan 0.000 0.453 45 T N -2.980 111.588 114.554 0.024 0.000 2.843 45 T HA 0.522 4.874 4.350 0.002 0.000 0.337 45 T C -1.852 172.838 174.700 -0.018 0.000 1.754 45 T CA 0.157 62.239 62.100 -0.030 0.000 1.052 45 T CB 0.925 69.741 68.868 -0.087 0.000 1.588 45 T HN 1.273 nan 8.240 nan 0.000 0.493 46 A N 2.534 125.319 122.820 -0.059 0.000 2.556 46 A HA 0.818 5.139 4.320 0.002 0.000 0.294 46 A C -0.508 176.991 177.584 -0.140 0.000 1.091 46 A CA -0.839 51.151 52.037 -0.079 0.000 0.704 46 A CB 1.361 20.301 19.000 -0.100 0.000 1.300 46 A HN 1.042 nan 8.150 nan 0.000 0.406 47 N N -0.291 118.311 118.700 -0.162 0.000 2.381 47 N HA 0.206 4.948 4.740 0.002 0.000 0.254 47 N C 0.244 175.498 175.510 -0.427 0.000 1.264 47 N CA -0.038 52.749 53.050 -0.439 0.000 0.942 47 N CB -0.133 38.104 38.487 -0.418 0.000 1.190 47 N HN 0.555 nan 8.380 nan 0.000 0.495 48 Y N -0.859 119.124 120.300 -0.529 0.000 2.256 48 Y HA -0.114 4.437 4.550 0.002 0.000 0.288 48 Y C 1.839 177.613 175.900 -0.211 0.000 1.155 48 Y CA 1.359 59.278 58.100 -0.303 0.000 1.203 48 Y CB -0.293 37.998 38.460 -0.282 0.000 0.980 48 Y HN 0.575 nan 8.280 nan 0.000 0.530 49 E N -0.084 120.080 120.200 -0.060 0.000 2.118 49 E HA -0.191 4.160 4.350 0.002 0.000 0.195 49 E C 2.292 178.912 176.600 0.034 0.000 0.992 49 E CA 1.313 57.706 56.400 -0.011 0.000 0.804 49 E CB -0.453 29.250 29.700 0.005 0.000 0.741 49 E HN 0.446 nan 8.360 nan 0.000 0.458 50 A N 0.411 123.221 122.820 -0.016 0.000 1.975 50 A HA -0.017 4.305 4.320 0.002 0.000 0.215 50 A C 1.899 179.485 177.584 0.004 0.000 1.170 50 A CA 0.642 52.704 52.037 0.041 0.000 0.656 50 A CB -0.093 18.881 19.000 -0.042 0.000 0.821 50 A HN 0.049 nan 8.150 nan 0.000 0.449 51 R N 0.149 120.576 120.500 -0.122 0.000 2.189 51 R HA -0.038 4.304 4.340 0.002 0.000 0.223 51 R C 1.675 177.880 176.300 -0.158 0.000 1.092 51 R CA 1.141 57.150 56.100 -0.153 0.000 0.989 51 R CB -0.201 29.928 30.300 -0.285 0.000 0.876 51 R HN 0.468 nan 8.270 nan 0.000 0.457 52 K N -0.032 120.215 120.400 -0.256 0.000 2.209 52 K HA -0.108 4.213 4.320 0.002 0.000 0.204 52 K C 0.585 176.826 176.600 -0.599 0.000 1.048 52 K CA 1.135 57.134 56.287 -0.479 0.000 0.940 52 K CB 0.050 32.094 32.500 -0.759 0.000 0.729 52 K HN 0.123 nan 8.250 nan 0.000 0.451 53 F N -0.412 119.526 119.950 -0.020 0.000 2.684 53 F HA 0.275 4.803 4.527 0.003 0.000 0.298 53 F C 1.246 177.039 175.800 -0.010 0.000 1.120 53 F CA -0.105 57.889 58.000 -0.010 0.000 1.332 53 F CB 0.728 39.725 39.000 -0.004 0.000 0.986 53 F HN 0.107 nan 8.300 nan 0.000 0.524 54 G N -0.051 108.790 108.800 0.068 0.000 2.176 54 G HA2 -0.265 3.697 3.960 0.002 0.000 0.253 54 G HA3 -0.265 3.697 3.960 0.002 0.000 0.253 54 G C 0.062 174.988 174.900 0.043 0.000 0.979 54 G CA 0.055 45.183 45.100 0.046 0.000 0.641 54 G HN 0.141 nan 8.290 nan 0.000 0.530 55 V N 2.754 122.704 119.914 0.061 0.000 2.370 55 V HA 0.513 4.634 4.120 0.002 0.000 0.257 55 V C 0.671 176.757 176.094 -0.014 0.000 1.064 55 V CA 0.887 63.214 62.300 0.045 0.000 0.975 55 V CB 0.504 32.370 31.823 0.072 0.000 1.067 55 V HN 0.678 nan 8.190 nan 0.000 0.485 56 K N 3.872 124.261 120.400 -0.020 0.000 2.439 56 K HA 0.905 5.227 4.320 0.002 0.000 0.260 56 K C -0.419 176.159 176.600 -0.037 0.000 1.032 56 K CA -0.997 55.258 56.287 -0.053 0.000 0.882 56 K CB 1.808 34.268 32.500 -0.068 0.000 1.420 56 K HN 0.404 nan 8.250 nan 0.000 0.455 57 A N -0.007 122.782 122.820 -0.051 0.000 2.540 57 A HA 0.423 4.745 4.320 0.002 0.000 0.239 57 A C 1.189 178.756 177.584 -0.027 0.000 1.061 57 A CA 1.187 53.202 52.037 -0.037 0.000 0.758 57 A CB -1.114 17.856 19.000 -0.050 0.000 0.991 57 A HN 1.275 nan 8.150 nan 0.000 0.502 58 G N 1.281 110.070 108.800 -0.019 0.000 2.397 58 G HA2 -0.218 3.743 3.960 0.002 0.000 0.211 58 G HA3 -0.218 3.743 3.960 0.002 0.000 0.211 58 G C 0.518 175.412 174.900 -0.011 0.000 1.077 58 G CA 0.146 45.236 45.100 -0.015 0.000 0.649 58 G HN 1.994 nan 8.290 nan 0.000 0.511 59 I N 1.153 121.719 120.570 -0.006 0.000 2.696 59 I HA 0.622 4.793 4.170 0.002 0.000 0.284 59 I C -2.205 173.913 176.117 0.002 0.000 1.129 59 I CA -1.958 59.344 61.300 0.004 0.000 1.410 59 I CB 0.909 38.918 38.000 0.015 0.000 1.399 59 I HN -0.010 nan 8.210 nan 0.000 0.579 60 P HA 0.125 nan 4.420 nan 0.000 0.266 60 P C 0.707 178.006 177.300 -0.001 0.000 1.195 60 P CA 0.097 63.197 63.100 0.001 0.000 0.768 60 P CB 0.611 32.329 31.700 0.030 0.000 0.838 61 I N 2.020 122.565 120.570 -0.042 0.000 2.208 61 I HA -0.238 3.933 4.170 0.002 0.000 0.245 61 I C 2.029 178.121 176.117 -0.041 0.000 1.097 61 I CA 1.353 62.619 61.300 -0.056 0.000 1.363 61 I CB -0.515 37.393 38.000 -0.153 0.000 1.051 61 I HN 0.179 nan 8.210 nan 0.000 0.413 62 V N 0.640 120.554 119.914 0.000 0.000 2.469 62 V HA -0.272 3.850 4.120 0.002 0.000 0.251 62 V C 2.446 178.554 176.094 0.022 0.000 1.064 62 V CA 1.874 64.191 62.300 0.028 0.000 1.066 62 V CB -0.613 31.276 31.823 0.109 0.000 0.667 62 V HN 0.376 nan 8.190 nan 0.000 0.461 63 E N 0.080 120.299 120.200 0.032 0.000 2.112 63 E HA -0.015 4.337 4.350 0.002 0.000 0.190 63 E C 2.239 178.871 176.600 0.053 0.000 0.979 63 E CA 1.200 57.623 56.400 0.038 0.000 0.814 63 E CB -0.465 29.257 29.700 0.037 0.000 0.762 63 E HN 0.533 nan 8.360 nan 0.000 0.460 64 A N 0.678 123.544 122.820 0.077 0.000 1.898 64 A HA -0.199 4.123 4.320 0.002 0.000 0.216 64 A C 1.955 179.644 177.584 0.176 0.000 1.181 64 A CA 1.682 53.812 52.037 0.154 0.000 0.620 64 A CB -0.344 18.817 19.000 0.268 0.000 0.819 64 A HN 0.118 nan 8.150 nan 0.000 0.442 65 K N -0.058 120.379 120.400 0.062 0.000 2.147 65 K HA -0.091 4.230 4.320 0.002 0.000 0.205 65 K C 1.970 178.588 176.600 0.029 0.000 1.049 65 K CA 1.396 57.684 56.287 0.001 0.000 0.936 65 K CB -0.081 32.309 32.500 -0.183 0.000 0.722 65 K HN 0.423 nan 8.250 nan 0.000 0.446 66 K N 0.442 120.856 120.400 0.024 0.000 2.097 66 K HA -0.067 4.255 4.320 0.002 0.000 0.205 66 K C 2.006 178.616 176.600 0.017 0.000 1.050 66 K CA 1.145 57.441 56.287 0.017 0.000 0.938 66 K CB -0.022 32.488 32.500 0.017 0.000 0.718 66 K HN 0.137 nan 8.250 nan 0.000 0.442 67 I N 0.524 121.115 120.570 0.034 0.000 2.277 67 I HA -0.142 4.029 4.170 0.002 0.000 0.243 67 I C 0.861 176.963 176.117 -0.026 0.000 1.094 67 I CA 0.910 62.219 61.300 0.015 0.000 1.393 67 I CB 0.210 38.244 38.000 0.057 0.000 1.078 67 I HN -0.005 nan 8.210 nan 0.000 0.417 68 L N 2.424 123.671 121.223 0.041 0.000 2.495 68 L HA 0.271 4.612 4.340 0.002 0.000 0.248 68 L C -1.748 175.210 176.870 0.146 0.000 1.229 68 L CA -1.107 53.752 54.840 0.033 0.000 0.942 68 L CB 0.987 43.069 42.059 0.039 0.000 1.242 68 L HN -0.072 nan 8.230 nan 0.000 0.484 69 P HA -0.083 nan 4.420 nan 0.000 0.230 69 P C 0.414 177.794 177.300 0.133 0.000 1.158 69 P CA 1.070 64.226 63.100 0.094 0.000 0.769 69 P CB 0.307 32.025 31.700 0.031 0.000 0.807 70 N N -0.875 117.889 118.700 0.107 0.000 2.187 70 N HA 0.231 4.973 4.740 0.002 0.000 0.212 70 N C 0.526 176.086 175.510 0.083 0.000 1.152 70 N CA -0.365 52.738 53.050 0.089 0.000 0.872 70 N CB 0.344 38.850 38.487 0.032 0.000 1.025 70 N HN 0.066 nan 8.380 nan 0.000 0.514 71 A N 0.466 123.341 122.820 0.091 0.000 2.327 71 A HA 0.348 4.670 4.320 0.002 0.000 0.255 71 A C 0.209 177.727 177.584 -0.110 0.000 1.099 71 A CA -0.177 51.813 52.037 -0.078 0.000 0.801 71 A CB 0.400 19.249 19.000 -0.252 0.000 1.062 71 A HN 0.014 nan 8.150 nan 0.000 0.496 72 V N 1.267 121.073 119.914 -0.180 0.000 2.385 72 V HA 0.207 4.328 4.120 0.002 0.000 0.269 72 V C -1.005 174.958 176.094 -0.219 0.000 1.043 72 V CA 0.098 62.348 62.300 -0.083 0.000 0.906 72 V CB -0.284 31.523 31.823 -0.027 0.000 0.995 72 V HN 0.626 nan 8.190 nan 0.000 0.467 73 Y N 5.726 126.086 120.300 0.100 0.000 2.335 73 Y HA 0.639 5.191 4.550 0.002 0.000 0.339 73 Y C 0.102 176.115 175.900 0.189 0.000 0.987 73 Y CA -0.417 57.774 58.100 0.151 0.000 1.140 73 Y CB 1.200 39.783 38.460 0.206 0.000 1.173 73 Y HN 0.451 nan 8.280 nan 0.000 0.486 74 L N 6.414 127.800 121.223 0.272 0.000 2.362 74 L HA 0.581 4.922 4.340 0.002 0.000 0.271 74 L C -2.465 174.599 176.870 0.325 0.000 1.002 74 L CA -2.391 52.600 54.840 0.253 0.000 0.818 74 L CB 2.424 44.577 42.059 0.157 0.000 1.298 74 L HN 0.385 nan 8.230 nan 0.000 0.420 75 P HA 0.089 nan 4.420 nan 0.000 0.281 75 P C -0.567 176.855 177.300 0.203 0.000 1.252 75 P CA -0.447 62.867 63.100 0.357 0.000 0.778 75 P CB 1.141 33.014 31.700 0.289 0.000 0.895 76 M N 4.220 123.922 119.600 0.169 0.000 2.251 76 M HA -0.022 4.459 4.480 0.002 0.000 0.343 76 M C 0.552 176.848 176.300 -0.006 0.000 1.245 76 M CA 0.906 56.297 55.300 0.151 0.000 1.061 76 M CB 0.077 32.758 32.600 0.135 0.000 1.723 76 M HN 0.279 nan 8.290 nan 0.000 0.449 77 R N 3.465 123.814 120.500 -0.251 0.000 2.724 77 R HA 0.101 4.442 4.340 0.002 0.000 0.284 77 R C 0.528 176.175 176.300 -1.088 0.000 1.481 77 R CA -0.472 55.291 56.100 -0.562 0.000 1.652 77 R CB 0.560 30.567 30.300 -0.489 0.000 1.175 77 R HN 0.575 nan 8.270 nan 0.000 0.613 78 K N 1.584 121.635 120.400 -0.581 0.000 2.089 78 K HA -0.243 4.079 4.320 0.002 0.000 0.210 78 K C 1.270 177.686 176.600 -0.307 0.000 1.048 78 K CA 1.914 57.967 56.287 -0.390 0.000 0.926 78 K CB 0.223 32.658 32.500 -0.109 0.000 0.714 78 K HN 0.237 nan 8.250 nan 0.000 0.448 79 E N -0.509 119.546 120.200 -0.241 0.000 2.058 79 E HA -0.118 4.234 4.350 0.002 0.000 0.194 79 E C 1.916 178.425 176.600 -0.153 0.000 0.997 79 E CA 1.385 57.710 56.400 -0.125 0.000 0.801 79 E CB -0.184 29.472 29.700 -0.073 0.000 0.746 79 E HN 0.130 nan 8.360 nan 0.000 0.450 80 V N 0.327 120.060 119.914 -0.303 0.000 2.295 80 V HA -0.282 3.839 4.120 0.002 0.000 0.246 80 V C 1.882 177.917 176.094 -0.098 0.000 1.049 80 V CA 1.939 64.104 62.300 -0.225 0.000 1.024 80 V CB -0.696 30.952 31.823 -0.291 0.000 0.648 80 V HN 0.323 nan 8.190 nan 0.000 0.447 81 Y N 0.280 120.524 120.300 -0.093 0.000 2.274 81 Y HA -0.215 4.336 4.550 0.002 0.000 0.290 81 Y C 2.548 178.566 175.900 0.196 0.000 1.145 81 Y CA 1.266 59.328 58.100 -0.064 0.000 1.203 81 Y CB -1.167 37.176 38.460 -0.195 0.000 0.984 81 Y HN 0.288 nan 8.280 nan 0.000 0.533 82 Q N 0.607 120.555 119.800 0.246 0.000 2.079 82 Q HA -0.170 4.171 4.340 0.002 0.000 0.200 82 Q C 2.063 178.179 176.000 0.193 0.000 0.974 82 Q CA 1.792 57.737 55.803 0.238 0.000 0.840 82 Q CB -0.259 28.564 28.738 0.141 0.000 0.898 82 Q HN 0.561 nan 8.270 nan 0.000 0.430 83 Q N -0.960 118.916 119.800 0.126 0.000 2.084 83 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 83 Q C 2.099 178.174 176.000 0.125 0.000 0.978 83 Q CA 1.637 57.499 55.803 0.098 0.000 0.844 83 Q CB 0.025 28.796 28.738 0.054 0.000 0.898 83 Q HN 0.272 nan 8.270 nan 0.000 0.426 84 V N 0.269 120.280 119.914 0.162 0.000 2.358 84 V HA -0.257 3.865 4.120 0.002 0.000 0.246 84 V C 2.355 178.595 176.094 0.243 0.000 1.047 84 V CA 1.875 64.277 62.300 0.171 0.000 1.035 84 V CB -0.600 31.319 31.823 0.160 0.000 0.658 84 V HN 0.361 nan 8.190 nan 0.000 0.452 85 S N -0.208 115.745 115.700 0.421 0.000 2.359 85 S HA -0.233 4.238 4.470 0.002 0.000 0.224 85 S C 2.244 176.967 174.600 0.205 0.000 1.035 85 S CA 2.257 60.680 58.200 0.372 0.000 1.018 85 S CB -0.336 63.118 63.200 0.423 0.000 0.876 85 S HN 0.623 nan 8.310 nan 0.000 0.448 86 S N 1.457 117.258 115.700 0.168 0.000 2.368 86 S HA -0.046 4.426 4.470 0.002 0.000 0.225 86 S C 1.954 176.604 174.600 0.084 0.000 1.030 86 S CA 1.126 59.394 58.200 0.113 0.000 0.999 86 S CB -0.358 62.898 63.200 0.092 0.000 0.844 86 S HN 0.558 nan 8.310 nan 0.000 0.459 87 R N 0.610 121.154 120.500 0.072 0.000 2.120 87 R HA 0.035 4.376 4.340 0.002 0.000 0.234 87 R C 2.090 178.404 176.300 0.024 0.000 1.123 87 R CA 1.139 57.265 56.100 0.043 0.000 0.975 87 R CB -0.480 29.841 30.300 0.034 0.000 0.866 87 R HN 0.426 nan 8.270 nan 0.000 0.446 88 I N 0.033 120.603 120.570 0.001 0.000 2.406 88 I HA -0.193 3.978 4.170 0.002 0.000 0.249 88 I C 2.142 178.275 176.117 0.026 0.000 1.122 88 I CA 0.755 62.013 61.300 -0.069 0.000 1.431 88 I CB -0.091 37.711 38.000 -0.329 0.000 1.087 88 I HN 0.095 nan 8.210 nan 0.000 0.424 89 M N 0.845 120.499 119.600 0.090 0.000 2.213 89 M HA -0.154 4.328 4.480 0.002 0.000 0.263 89 M C 1.757 178.109 176.300 0.087 0.000 1.062 89 M CA 1.611 56.980 55.300 0.114 0.000 1.105 89 M CB -0.790 31.880 32.600 0.116 0.000 1.385 89 M HN 0.120 nan 8.290 nan 0.000 0.417 90 N N -0.515 118.228 118.700 0.071 0.000 2.396 90 N HA 0.013 4.754 4.740 0.002 0.000 0.180 90 N C 1.598 177.152 175.510 0.074 0.000 1.028 90 N CA 0.848 53.936 53.050 0.063 0.000 0.893 90 N CB -0.165 38.350 38.487 0.048 0.000 0.967 90 N HN 0.386 nan 8.380 nan 0.000 0.440 91 L N 0.180 121.454 121.223 0.085 0.000 2.095 91 L HA 0.002 4.343 4.340 0.002 0.000 0.204 91 L C 2.042 179.064 176.870 0.253 0.000 1.080 91 L CA 0.603 55.523 54.840 0.134 0.000 0.759 91 L CB -0.330 41.790 42.059 0.102 0.000 0.914 91 L HN 0.099 nan 8.230 nan 0.000 0.439 92 L N -0.621 120.718 121.223 0.194 0.000 2.046 92 L HA -0.210 4.131 4.340 0.002 0.000 0.208 92 L C 2.737 179.763 176.870 0.260 0.000 1.077 92 L CA 1.083 56.064 54.840 0.234 0.000 0.747 92 L CB -0.566 41.559 42.059 0.109 0.000 0.896 92 L HN 0.195 nan 8.230 nan 0.000 0.432 93 R N 0.558 121.150 120.500 0.154 0.000 2.133 93 R HA -0.237 4.105 4.340 0.002 0.000 0.245 93 R C 2.152 178.500 176.300 0.079 0.000 1.137 93 R CA 2.100 58.262 56.100 0.104 0.000 0.947 93 R CB -0.302 30.039 30.300 0.069 0.000 0.865 93 R HN 0.446 nan 8.270 nan 0.000 0.437 94 E N -1.176 119.048 120.200 0.040 0.000 2.331 94 E HA -0.229 4.122 4.350 0.002 0.000 0.199 94 E C 1.225 177.679 176.600 -0.243 0.000 1.008 94 E CA 1.116 57.447 56.400 -0.115 0.000 0.843 94 E CB -0.051 29.538 29.700 -0.186 0.000 0.761 94 E HN 0.570 nan 8.360 nan 0.000 0.507 95 Y N -0.293 120.020 120.300 0.022 0.000 2.478 95 Y HA 0.212 4.763 4.550 0.002 0.000 0.261 95 Y C 0.771 176.691 175.900 0.033 0.000 1.127 95 Y CA -0.047 58.068 58.100 0.025 0.000 1.288 95 Y CB 1.119 39.592 38.460 0.022 0.000 1.084 95 Y HN -0.201 nan 8.280 nan 0.000 0.530 96 S N -1.004 114.785 115.700 0.147 0.000 2.542 96 S HA 0.237 4.708 4.470 0.002 0.000 0.276 96 S C -0.168 174.479 174.600 0.078 0.000 1.148 96 S CA -0.700 57.565 58.200 0.108 0.000 0.886 96 S CB 0.864 64.139 63.200 0.126 0.000 1.109 96 S HN 0.196 nan 8.310 nan 0.000 0.458 97 E N 2.151 122.387 120.200 0.060 0.000 2.170 97 E HA 0.170 4.522 4.350 0.002 0.000 0.191 97 E C -0.166 176.467 176.600 0.054 0.000 0.981 97 E CA 0.741 57.169 56.400 0.047 0.000 0.830 97 E CB 0.023 29.744 29.700 0.035 0.000 0.775 97 E HN 0.385 nan 8.360 nan 0.000 0.470 98 K N 1.088 121.526 120.400 0.064 0.000 2.299 98 K HA 0.416 4.737 4.320 0.002 0.000 0.268 98 K C -0.910 175.743 176.600 0.089 0.000 1.075 98 K CA -0.181 56.146 56.287 0.067 0.000 0.936 98 K CB 0.972 33.508 32.500 0.061 0.000 1.228 98 K HN 0.071 nan 8.250 nan 0.000 0.454 99 I N 1.547 122.170 120.570 0.089 0.000 2.498 99 I HA 0.228 4.399 4.170 0.002 0.000 0.290 99 I C -1.213 174.972 176.117 0.112 0.000 1.032 99 I CA -0.559 60.807 61.300 0.110 0.000 1.073 99 I CB 1.564 39.624 38.000 0.101 0.000 1.251 99 I HN 0.552 nan 8.210 nan 0.000 0.426 100 E N 8.133 128.427 120.200 0.157 0.000 2.114 100 E HA 0.391 4.742 4.350 0.002 0.000 0.266 100 E C -1.142 175.575 176.600 0.194 0.000 0.896 100 E CA -0.686 55.810 56.400 0.159 0.000 0.750 100 E CB 1.192 30.983 29.700 0.152 0.000 1.121 100 E HN 0.599 nan 8.360 nan 0.000 0.413 101 I N 5.050 125.695 120.570 0.126 0.000 2.278 101 I HA 0.112 4.283 4.170 0.002 0.000 0.296 101 I C 1.220 177.400 176.117 0.106 0.000 1.121 101 I CA -0.155 61.202 61.300 0.094 0.000 1.267 101 I CB 1.002 39.040 38.000 0.063 0.000 1.447 101 I HN 0.671 nan 8.210 nan 0.000 0.509 102 A N 4.964 127.876 122.820 0.153 0.000 1.873 102 A HA -0.044 4.277 4.320 0.002 0.000 0.215 102 A C 1.185 178.813 177.584 0.072 0.000 1.186 102 A CA 1.688 53.825 52.037 0.166 0.000 0.616 102 A CB -0.097 19.087 19.000 0.307 0.000 0.823 102 A HN 0.713 nan 8.150 nan 0.000 0.442 103 S N -3.261 112.442 115.700 0.006 0.000 2.727 103 S HA 0.427 4.899 4.470 0.002 0.000 0.278 103 S C 0.576 175.138 174.600 -0.064 0.000 1.186 103 S CA 0.083 58.275 58.200 -0.013 0.000 0.836 103 S CB 0.079 63.268 63.200 -0.020 0.000 1.186 103 S HN 0.472 nan 8.310 nan 0.000 0.499 104 I N 1.165 121.732 120.570 -0.005 0.000 2.623 104 I HA -0.142 4.030 4.170 0.002 0.000 0.261 104 I C 0.824 176.815 176.117 -0.210 0.000 1.204 104 I CA 2.325 63.645 61.300 0.034 0.000 1.444 104 I CB -0.176 37.968 38.000 0.240 0.000 1.094 104 I HN 0.805 nan 8.210 nan 0.000 0.451 105 D N -1.135 118.986 120.400 -0.465 0.000 2.562 105 D HA 0.116 4.757 4.640 0.002 0.000 0.246 105 D C -0.083 175.391 176.300 -1.376 0.000 1.347 105 D CA -0.204 53.108 54.000 -1.147 0.000 0.800 105 D CB 0.047 40.363 40.800 -0.807 0.000 1.111 105 D HN 0.347 nan 8.370 nan 0.000 0.508 106 E N 0.070 119.792 120.200 -0.796 0.000 2.288 106 E HA 0.780 5.131 4.350 0.002 0.000 0.268 106 E C -1.232 175.099 176.600 -0.449 0.000 0.885 106 E CA -1.216 54.786 56.400 -0.663 0.000 0.767 106 E CB 2.577 32.172 29.700 -0.174 0.000 1.220 106 E HN 0.226 nan 8.360 nan 0.000 0.427 107 A N 1.797 124.311 122.820 -0.511 0.000 2.589 107 A HA 0.607 4.928 4.320 0.002 0.000 0.296 107 A C -2.096 175.392 177.584 -0.159 0.000 1.062 107 A CA -0.637 51.288 52.037 -0.186 0.000 0.686 107 A CB 0.843 19.767 19.000 -0.128 0.000 1.282 107 A HN 0.547 nan 8.150 nan 0.000 0.404 108 Y N 0.655 121.037 120.300 0.138 0.000 2.393 108 Y HA 0.674 5.225 4.550 0.002 0.000 0.341 108 Y C -0.087 175.880 175.900 0.113 0.000 0.988 108 Y CA -0.582 57.631 58.100 0.189 0.000 1.078 108 Y CB 2.050 40.626 38.460 0.193 0.000 1.203 108 Y HN 0.568 nan 8.280 nan 0.000 0.453 109 L N 3.099 124.475 121.223 0.255 0.000 2.365 109 L HA 0.374 4.715 4.340 0.002 0.000 0.273 109 L C -0.816 176.159 176.870 0.175 0.000 1.000 109 L CA -0.869 54.078 54.840 0.178 0.000 0.819 109 L CB 1.767 43.903 42.059 0.128 0.000 1.284 109 L HN 0.581 nan 8.230 nan 0.000 0.418 110 D N 4.261 124.746 120.400 0.142 0.000 2.468 110 D HA 0.218 4.859 4.640 0.002 0.000 0.218 110 D C 0.430 176.797 176.300 0.111 0.000 1.155 110 D CA -0.256 53.817 54.000 0.121 0.000 0.924 110 D CB 0.738 41.593 40.800 0.092 0.000 1.029 110 D HN 0.486 nan 8.370 nan 0.000 0.515 111 I N 0.436 121.080 120.570 0.122 0.000 3.801 111 I HA 0.196 4.367 4.170 0.002 0.000 0.338 111 I C 0.879 177.058 176.117 0.103 0.000 1.513 111 I CA -0.517 60.852 61.300 0.115 0.000 1.197 111 I CB 0.296 38.373 38.000 0.128 0.000 1.300 111 I HN -0.082 nan 8.210 nan 0.000 0.433 112 S N 1.302 117.055 115.700 0.088 0.000 2.368 112 S HA -0.112 4.359 4.470 0.002 0.000 0.224 112 S C 1.128 175.759 174.600 0.051 0.000 1.029 112 S CA 1.429 59.669 58.200 0.067 0.000 0.988 112 S CB -0.190 63.042 63.200 0.053 0.000 0.838 112 S HN 0.594 nan 8.310 nan 0.000 0.462 113 D N 0.281 120.711 120.400 0.050 0.000 2.340 113 D HA 0.133 4.775 4.640 0.002 0.000 0.217 113 D C 1.199 177.526 176.300 0.046 0.000 1.081 113 D CA 0.276 54.300 54.000 0.040 0.000 0.842 113 D CB 0.237 41.057 40.800 0.034 0.000 0.934 113 D HN 0.162 nan 8.370 nan 0.000 0.511 114 K N -0.176 120.261 120.400 0.062 0.000 2.354 114 K HA 0.200 4.522 4.320 0.002 0.000 0.194 114 K C 0.678 177.319 176.600 0.069 0.000 1.045 114 K CA 0.113 56.440 56.287 0.067 0.000 1.026 114 K CB 1.710 34.265 32.500 0.093 0.000 0.866 114 K HN -0.010 nan 8.250 nan 0.000 0.530 115 V N 0.314 120.270 119.914 0.069 0.000 3.084 115 V HA 0.356 4.478 4.120 0.002 0.000 0.311 115 V C 0.515 176.636 176.094 0.046 0.000 1.311 115 V CA -0.830 61.511 62.300 0.068 0.000 1.062 115 V CB 2.376 34.256 31.823 0.095 0.000 1.113 115 V HN 0.007 nan 8.190 nan 0.000 0.468 116 R N 0.597 121.119 120.500 0.036 0.000 2.513 116 R HA 0.341 4.682 4.340 0.002 0.000 0.245 116 R C -0.553 175.735 176.300 -0.019 0.000 0.908 116 R CA 0.015 56.119 56.100 0.007 0.000 1.023 116 R CB 0.676 30.979 30.300 0.004 0.000 1.338 116 R HN 0.881 nan 8.270 nan 0.000 0.575 117 D N -1.382 119.024 120.400 0.010 0.000 2.838 117 D HA 0.001 4.642 4.640 0.002 0.000 0.334 117 D C -0.221 176.161 176.300 0.136 0.000 1.315 117 D CA -0.669 53.315 54.000 -0.027 0.000 0.917 117 D CB 0.151 40.929 40.800 -0.037 0.000 1.435 117 D HN -0.240 nan 8.370 nan 0.000 0.517 118 Y N -0.038 120.291 120.300 0.050 0.000 2.529 118 Y HA 0.199 4.750 4.550 0.002 0.000 0.290 118 Y C 2.294 178.244 175.900 0.083 0.000 1.177 118 Y CA 0.238 58.380 58.100 0.070 0.000 1.305 118 Y CB -0.364 38.128 38.460 0.054 0.000 1.047 118 Y HN 0.314 nan 8.280 nan 0.000 0.522 119 R N 0.123 120.748 120.500 0.207 0.000 2.103 119 R HA -0.000 4.341 4.340 0.002 0.000 0.212 119 R C 1.535 177.933 176.300 0.164 0.000 1.107 119 R CA 0.690 56.871 56.100 0.136 0.000 1.025 119 R CB 0.206 30.548 30.300 0.070 0.000 0.929 119 R HN 0.238 nan 8.270 nan 0.000 0.456 120 E N 0.256 120.540 120.200 0.140 0.000 2.204 120 E HA -0.098 4.253 4.350 0.002 0.000 0.194 120 E C 1.695 178.385 176.600 0.151 0.000 0.989 120 E CA 0.929 57.406 56.400 0.128 0.000 0.824 120 E CB 0.114 29.872 29.700 0.096 0.000 0.756 120 E HN 0.381 nan 8.360 nan 0.000 0.477 121 A N 0.654 123.589 122.820 0.190 0.000 1.872 121 A HA -0.177 4.144 4.320 0.002 0.000 0.214 121 A C 1.979 179.655 177.584 0.153 0.000 1.187 121 A CA 1.019 53.164 52.037 0.181 0.000 0.614 121 A CB -0.768 18.385 19.000 0.254 0.000 0.826 121 A HN 0.384 nan 8.150 nan 0.000 0.442 122 Y N 1.084 121.420 120.300 0.060 0.000 2.128 122 Y HA -0.268 4.283 4.550 0.002 0.000 0.284 122 Y C 2.288 178.199 175.900 0.018 0.000 1.154 122 Y CA 2.262 60.374 58.100 0.021 0.000 1.149 122 Y CB -0.400 38.072 38.460 0.020 0.000 0.976 122 Y HN 0.424 nan 8.280 nan 0.000 0.505 123 N N -0.241 118.629 118.700 0.283 0.000 2.166 123 N HA -0.202 4.539 4.740 0.002 0.000 0.186 123 N C 1.639 177.188 175.510 0.065 0.000 1.019 123 N CA 0.984 54.140 53.050 0.177 0.000 0.856 123 N CB -0.215 38.366 38.487 0.156 0.000 0.993 123 N HN 0.297 nan 8.380 nan 0.000 0.426 124 L N 0.924 122.184 121.223 0.062 0.000 2.291 124 L HA 0.053 4.395 4.340 0.002 0.000 0.214 124 L C 2.030 178.855 176.870 -0.075 0.000 1.120 124 L CA 1.123 55.984 54.840 0.035 0.000 0.799 124 L CB -0.780 41.327 42.059 0.079 0.000 0.925 124 L HN 0.026 nan 8.230 nan 0.000 0.446 125 G N -0.238 108.492 108.800 -0.117 0.000 2.453 125 G HA2 -0.226 3.735 3.960 0.002 0.000 0.215 125 G HA3 -0.226 3.735 3.960 0.002 0.000 0.215 125 G C 1.509 176.276 174.900 -0.221 0.000 1.201 125 G CA 1.021 45.994 45.100 -0.212 0.000 0.784 125 G HN 0.409 nan 8.290 nan 0.000 0.545 126 L N 0.148 121.243 121.223 -0.212 0.000 2.079 126 L HA -0.093 4.248 4.340 0.002 0.000 0.210 126 L C 2.809 179.618 176.870 -0.101 0.000 1.081 126 L CA 1.294 56.047 54.840 -0.145 0.000 0.752 126 L CB -0.536 41.474 42.059 -0.080 0.000 0.896 126 L HN 0.236 nan 8.230 nan 0.000 0.433 127 E N 1.053 121.209 120.200 -0.074 0.000 2.049 127 E HA -0.244 4.107 4.350 0.002 0.000 0.198 127 E C 2.247 178.766 176.600 -0.135 0.000 1.007 127 E CA 1.735 58.112 56.400 -0.038 0.000 0.809 127 E CB -0.108 29.618 29.700 0.043 0.000 0.749 127 E HN 0.514 nan 8.360 nan 0.000 0.450 128 I N 0.580 120.966 120.570 -0.307 0.000 2.202 128 I HA -0.281 3.890 4.170 0.002 0.000 0.242 128 I C 2.613 178.582 176.117 -0.247 0.000 1.091 128 I CA 1.119 62.143 61.300 -0.460 0.000 1.368 128 I CB -0.230 37.431 38.000 -0.564 0.000 1.058 128 I HN 0.033 nan 8.210 nan 0.000 0.410 129 K N 0.482 120.764 120.400 -0.196 0.000 2.044 129 K HA -0.256 4.066 4.320 0.002 0.000 0.210 129 K C 2.036 178.572 176.600 -0.107 0.000 1.049 129 K CA 1.961 58.162 56.287 -0.144 0.000 0.927 129 K CB -0.311 32.109 32.500 -0.134 0.000 0.713 129 K HN 0.188 nan 8.250 nan 0.000 0.443 130 N N 1.159 119.808 118.700 -0.086 0.000 2.142 130 N HA -0.159 4.583 4.740 0.002 0.000 0.186 130 N C 1.564 177.049 175.510 -0.041 0.000 1.023 130 N CA 1.346 54.366 53.050 -0.051 0.000 0.852 130 N CB -0.062 38.408 38.487 -0.029 0.000 0.998 130 N HN -0.039 nan 8.380 nan 0.000 0.424 131 K N 0.887 121.264 120.400 -0.038 0.000 2.044 131 K HA -0.008 4.313 4.320 0.002 0.000 0.210 131 K C 1.975 178.557 176.600 -0.029 0.000 1.049 131 K CA 1.240 57.525 56.287 -0.002 0.000 0.927 131 K CB -0.521 32.011 32.500 0.053 0.000 0.713 131 K HN 0.274 nan 8.250 nan 0.000 0.443 132 I N 0.070 120.595 120.570 -0.075 0.000 2.202 132 I HA -0.232 3.940 4.170 0.002 0.000 0.242 132 I C 2.116 178.179 176.117 -0.089 0.000 1.091 132 I CA 0.651 61.890 61.300 -0.101 0.000 1.368 132 I CB -0.318 37.584 38.000 -0.163 0.000 1.058 132 I HN 0.167 nan 8.210 nan 0.000 0.410 133 L N 0.912 122.088 121.223 -0.078 0.000 2.042 133 L HA -0.227 4.114 4.340 0.002 0.000 0.210 133 L C 2.330 179.175 176.870 -0.041 0.000 1.076 133 L CA 1.945 56.749 54.840 -0.060 0.000 0.749 133 L CB -0.700 41.329 42.059 -0.050 0.000 0.893 133 L HN 0.221 nan 8.230 nan 0.000 0.432 134 E N -1.090 119.091 120.200 -0.031 0.000 2.072 134 E HA -0.162 4.189 4.350 0.002 0.000 0.190 134 E C 2.043 178.633 176.600 -0.017 0.000 0.982 134 E CA 0.751 57.141 56.400 -0.017 0.000 0.803 134 E CB 0.124 29.819 29.700 -0.008 0.000 0.755 134 E HN 0.438 nan 8.360 nan 0.000 0.453 135 K N 0.203 120.591 120.400 -0.019 0.000 2.062 135 K HA -0.066 4.255 4.320 0.002 0.000 0.205 135 K C 1.605 178.190 176.600 -0.025 0.000 1.051 135 K CA 0.863 57.140 56.287 -0.016 0.000 0.941 135 K CB 0.165 32.660 32.500 -0.009 0.000 0.719 135 K HN 0.049 nan 8.250 nan 0.000 0.440 136 E N 0.168 120.342 120.200 -0.043 0.000 2.511 136 E HA 0.048 4.400 4.350 0.002 0.000 0.209 136 E C -0.267 176.303 176.600 -0.051 0.000 0.986 136 E CA 0.005 56.375 56.400 -0.050 0.000 0.974 136 E CB 0.722 30.375 29.700 -0.077 0.000 1.030 136 E HN 0.086 nan 8.360 nan 0.000 0.490 137 K N 0.586 120.958 120.400 -0.047 0.000 3.160 137 K HA -0.172 4.150 4.320 0.002 0.000 0.280 137 K C -0.017 176.551 176.600 -0.054 0.000 1.154 137 K CA 0.602 56.866 56.287 -0.040 0.000 0.822 137 K CB -1.667 30.818 32.500 -0.025 0.000 1.239 137 K HN 0.160 nan 8.250 nan 0.000 0.489 138 I N 1.606 122.127 120.570 -0.082 0.000 2.404 138 I HA 0.145 4.317 4.170 0.002 0.000 0.293 138 I C 1.129 177.184 176.117 -0.104 0.000 0.992 138 I CA -0.321 60.916 61.300 -0.105 0.000 1.149 138 I CB 1.803 39.716 38.000 -0.146 0.000 1.315 138 I HN 0.120 nan 8.210 nan 0.000 0.446 139 T N 4.456 118.962 114.554 -0.081 0.000 2.837 139 T HA 0.718 5.069 4.350 0.002 0.000 0.285 139 T C -0.230 174.443 174.700 -0.044 0.000 0.984 139 T CA -0.563 61.502 62.100 -0.057 0.000 1.049 139 T CB 1.628 70.485 68.868 -0.020 0.000 0.947 139 T HN 0.483 nan 8.240 nan 0.000 0.472 140 V N 0.090 119.979 119.914 -0.042 0.000 3.040 140 V HA 0.840 4.961 4.120 0.002 0.000 0.312 140 V C -0.384 175.681 176.094 -0.048 0.000 1.115 140 V CA -0.845 61.453 62.300 -0.004 0.000 0.998 140 V CB 1.849 33.694 31.823 0.036 0.000 1.042 140 V HN 0.999 nan 8.190 nan 0.000 0.433 141 T N 2.514 117.032 114.554 -0.061 0.000 2.829 141 T HA 0.685 5.037 4.350 0.002 0.000 0.282 141 T C -0.461 174.163 174.700 -0.127 0.000 0.990 141 T CA -0.304 61.751 62.100 -0.076 0.000 1.028 141 T CB 1.454 70.301 68.868 -0.034 0.000 0.951 141 T HN 0.749 nan 8.240 nan 0.000 0.460 142 V N 2.462 122.305 119.914 -0.117 0.000 2.459 142 V HA 0.780 4.901 4.120 0.002 0.000 0.295 142 V C 0.553 176.617 176.094 -0.050 0.000 1.029 142 V CA -0.654 61.570 62.300 -0.126 0.000 0.874 142 V CB 1.850 33.575 31.823 -0.164 0.000 0.985 142 V HN 1.032 nan 8.190 nan 0.000 0.438 143 G N 4.513 113.333 108.800 0.034 0.000 2.461 143 G HA2 0.792 4.754 3.960 0.002 0.000 0.323 143 G HA3 0.792 4.754 3.960 0.002 0.000 0.323 143 G C -1.203 173.749 174.900 0.087 0.000 1.229 143 G CA -0.462 44.695 45.100 0.094 0.000 0.941 143 G HN 0.582 nan 8.290 nan 0.000 0.477 144 I N 1.234 121.822 120.570 0.028 0.000 2.534 144 I HA 0.592 4.763 4.170 0.002 0.000 0.288 144 I C -0.150 175.913 176.117 -0.089 0.000 1.077 144 I CA -0.456 60.838 61.300 -0.009 0.000 1.051 144 I CB 2.325 40.282 38.000 -0.071 0.000 1.234 144 I HN 0.599 nan 8.210 nan 0.000 0.425 145 S N 3.443 119.145 115.700 0.003 0.000 2.724 145 S HA 0.292 4.763 4.470 0.002 0.000 0.278 145 S C 0.379 175.104 174.600 0.209 0.000 1.190 145 S CA -0.658 57.556 58.200 0.024 0.000 0.860 145 S CB 1.368 64.636 63.200 0.114 0.000 1.206 145 S HN 0.722 nan 8.310 nan 0.000 0.507 146 K N 0.405 120.945 120.400 0.234 0.000 2.097 146 K HA -0.019 4.302 4.320 0.002 0.000 0.205 146 K C 0.351 177.081 176.600 0.217 0.000 1.050 146 K CA 1.414 57.840 56.287 0.232 0.000 0.938 146 K CB -0.633 31.956 32.500 0.147 0.000 0.718 146 K HN 0.524 nan 8.250 nan 0.000 0.442 147 N N -0.397 118.471 118.700 0.279 0.000 2.509 147 N HA 0.184 4.925 4.740 0.002 0.000 0.280 147 N C -0.240 175.453 175.510 0.304 0.000 1.306 147 N CA -1.068 52.167 53.050 0.308 0.000 0.782 147 N CB 1.267 40.039 38.487 0.475 0.000 1.493 147 N HN -0.243 nan 8.380 nan 0.000 0.498 148 K N -0.434 120.121 120.400 0.258 0.000 2.032 148 K HA -0.110 4.211 4.320 0.002 0.000 0.209 148 K C 1.425 178.094 176.600 0.116 0.000 1.048 148 K CA 1.652 58.026 56.287 0.144 0.000 0.927 148 K CB -0.464 31.900 32.500 -0.226 0.000 0.712 148 K HN 0.337 nan 8.250 nan 0.000 0.441 149 V N 0.786 120.701 119.914 0.002 0.000 2.255 149 V HA -0.259 3.862 4.120 0.002 0.000 0.247 149 V C 2.017 177.944 176.094 -0.279 0.000 1.051 149 V CA 1.901 64.040 62.300 -0.269 0.000 1.018 149 V CB -0.526 30.893 31.823 -0.672 0.000 0.641 149 V HN 0.201 nan 8.190 nan 0.000 0.445 150 F N 0.234 120.159 119.950 -0.042 0.000 2.325 150 F HA 0.028 4.555 4.527 0.001 0.000 0.299 150 F C 2.347 178.142 175.800 -0.007 0.000 1.090 150 F CA 0.956 58.940 58.000 -0.027 0.000 1.392 150 F CB -0.698 38.301 39.000 -0.002 0.000 1.053 150 F HN 0.071 nan 8.300 nan 0.000 0.521 151 A N 0.278 123.212 122.820 0.190 0.000 1.883 151 A HA -0.269 4.053 4.320 0.002 0.000 0.217 151 A C 2.234 179.847 177.584 0.049 0.000 1.186 151 A CA 2.036 54.170 52.037 0.162 0.000 0.624 151 A CB -0.744 18.413 19.000 0.260 0.000 0.822 151 A HN 0.344 nan 8.150 nan 0.000 0.444 152 K N -0.357 119.918 120.400 -0.208 0.000 2.097 152 K HA -0.052 4.269 4.320 0.002 0.000 0.206 152 K C 1.758 178.255 176.600 -0.173 0.000 1.049 152 K CA 1.492 57.442 56.287 -0.561 0.000 0.933 152 K CB -0.304 31.745 32.500 -0.752 0.000 0.717 152 K HN 0.514 nan 8.250 nan 0.000 0.442 153 I N 0.889 121.390 120.570 -0.116 0.000 2.493 153 I HA -0.226 3.946 4.170 0.002 0.000 0.254 153 I C 2.380 178.510 176.117 0.023 0.000 1.160 153 I CA 0.871 62.137 61.300 -0.057 0.000 1.445 153 I CB -0.319 37.634 38.000 -0.078 0.000 1.086 153 I HN 0.270 nan 8.210 nan 0.000 0.433 154 A N 0.933 123.789 122.820 0.059 0.000 1.873 154 A HA -0.136 4.185 4.320 0.002 0.000 0.215 154 A C 2.582 180.210 177.584 0.074 0.000 1.186 154 A CA 1.757 53.838 52.037 0.073 0.000 0.616 154 A CB -0.796 18.251 19.000 0.077 0.000 0.823 154 A HN 0.400 nan 8.150 nan 0.000 0.442 155 A N -0.045 122.848 122.820 0.122 0.000 1.933 155 A HA -0.186 4.135 4.320 0.002 0.000 0.218 155 A C 1.732 179.373 177.584 0.095 0.000 1.175 155 A CA 1.922 54.039 52.037 0.134 0.000 0.628 155 A CB -0.644 18.533 19.000 0.295 0.000 0.814 155 A HN 0.447 nan 8.150 nan 0.000 0.444 156 D N -0.358 120.090 120.400 0.080 0.000 2.182 156 D HA -0.140 4.501 4.640 0.002 0.000 0.201 156 D C 1.938 178.264 176.300 0.043 0.000 0.986 156 D CA 1.422 55.453 54.000 0.053 0.000 0.847 156 D CB -0.267 40.543 40.800 0.017 0.000 0.942 156 D HN 0.554 nan 8.370 nan 0.000 0.467 157 M N -0.413 119.211 119.600 0.039 0.000 2.394 157 M HA 0.105 4.586 4.480 0.002 0.000 0.266 157 M C 2.148 178.465 176.300 0.027 0.000 1.098 157 M CA 0.627 55.946 55.300 0.032 0.000 1.149 157 M CB 0.194 32.813 32.600 0.032 0.000 1.369 157 M HN -0.062 nan 8.290 nan 0.000 0.450 158 A N 1.459 124.297 122.820 0.029 0.000 1.935 158 A HA -0.024 4.298 4.320 0.002 0.000 0.214 158 A C 1.034 178.618 177.584 0.000 0.000 1.178 158 A CA 0.362 52.407 52.037 0.013 0.000 0.640 158 A CB -0.474 18.532 19.000 0.008 0.000 0.825 158 A HN 0.513 nan 8.150 nan 0.000 0.447 159 K N 1.209 121.620 120.400 0.018 0.000 2.518 159 K HA 0.209 4.530 4.320 0.002 0.000 0.276 159 K C -2.551 174.031 176.600 -0.029 0.000 0.974 159 K CA -0.754 55.541 56.287 0.014 0.000 0.986 159 K CB -0.247 32.304 32.500 0.084 0.000 0.901 159 K HN 0.190 nan 8.250 nan 0.000 0.497 160 P HA 0.066 nan 4.420 nan 0.000 0.283 160 P C -0.778 176.446 177.300 -0.126 0.000 1.271 160 P CA -0.546 62.446 63.100 -0.179 0.000 0.841 160 P CB 0.657 31.997 31.700 -0.600 0.000 1.122 161 N N -0.868 117.794 118.700 -0.063 0.000 2.716 161 N HA -0.146 4.595 4.740 0.002 0.000 0.250 161 N C -0.111 175.363 175.510 -0.060 0.000 1.033 161 N CA 1.284 54.301 53.050 -0.055 0.000 0.727 161 N CB -1.356 37.099 38.487 -0.053 0.000 0.950 161 N HN 0.760 nan 8.380 nan 0.000 0.541 162 G N -0.381 108.386 108.800 -0.056 0.000 3.013 162 G HA2 0.807 4.769 3.960 0.002 0.000 0.278 162 G HA3 0.807 4.769 3.960 0.002 0.000 0.278 162 G C -0.820 174.036 174.900 -0.073 0.000 1.353 162 G CA -0.441 44.629 45.100 -0.051 0.000 1.043 162 G HN 0.533 nan 8.290 nan 0.000 0.523 163 I N -0.534 119.992 120.570 -0.072 0.000 2.715 163 I HA 0.584 4.756 4.170 0.002 0.000 0.288 163 I C -1.511 174.576 176.117 -0.050 0.000 1.371 163 I CA -0.729 60.493 61.300 -0.130 0.000 1.056 163 I CB 1.901 39.721 38.000 -0.300 0.000 1.339 163 I HN 0.592 nan 8.210 nan 0.000 0.425 164 K N 6.237 126.625 120.400 -0.020 0.000 2.502 164 K HA 0.771 5.092 4.320 0.002 0.000 0.257 164 K C -2.157 174.462 176.600 0.031 0.000 0.938 164 K CA -0.596 55.721 56.287 0.050 0.000 0.819 164 K CB 2.533 35.059 32.500 0.042 0.000 1.333 164 K HN 0.385 nan 8.250 nan 0.000 0.434 165 V N 4.253 124.193 119.914 0.042 0.000 2.715 165 V HA 0.526 4.648 4.120 0.002 0.000 0.310 165 V C -0.430 175.609 176.094 -0.092 0.000 1.054 165 V CA -0.792 61.463 62.300 -0.075 0.000 0.928 165 V CB 1.751 33.509 31.823 -0.108 0.000 1.007 165 V HN 0.684 nan 8.190 nan 0.000 0.437 166 I N 3.524 123.999 120.570 -0.157 0.000 2.537 166 I HA 0.270 4.441 4.170 0.002 0.000 0.276 166 I C -0.634 175.405 176.117 -0.130 0.000 1.063 166 I CA -0.643 60.601 61.300 -0.092 0.000 1.144 166 I CB 1.366 39.359 38.000 -0.011 0.000 1.252 166 I HN 0.781 nan 8.210 nan 0.000 0.480 167 D N 2.476 122.841 120.400 -0.057 0.000 2.382 167 D HA 0.028 4.669 4.640 0.002 0.000 0.240 167 D C 0.647 176.992 176.300 0.076 0.000 1.146 167 D CA -0.313 53.773 54.000 0.143 0.000 0.897 167 D CB 0.827 41.734 40.800 0.178 0.000 1.197 167 D HN 0.345 nan 8.370 nan 0.000 0.432 168 D N 0.012 120.488 120.400 0.127 0.000 2.276 168 D HA -0.279 4.362 4.640 0.002 0.000 0.200 168 D C 1.478 177.753 176.300 -0.042 0.000 1.004 168 D CA 1.660 55.660 54.000 -0.000 0.000 0.898 168 D CB -0.049 40.755 40.800 0.008 0.000 0.906 168 D HN 0.768 nan 8.370 nan 0.000 0.457 169 E N 0.602 120.797 120.200 -0.008 0.000 2.028 169 E HA -0.251 4.100 4.350 0.002 0.000 0.191 169 E C 1.954 178.531 176.600 -0.039 0.000 0.988 169 E CA 1.047 57.435 56.400 -0.019 0.000 0.799 169 E CB -0.021 29.680 29.700 0.001 0.000 0.755 169 E HN 0.340 nan 8.360 nan 0.000 0.447 170 E N -0.165 120.011 120.200 -0.040 0.000 2.268 170 E HA -0.117 4.234 4.350 0.002 0.000 0.195 170 E C 1.980 178.525 176.600 -0.092 0.000 0.995 170 E CA 0.629 57.002 56.400 -0.045 0.000 0.836 170 E CB 0.273 29.957 29.700 -0.026 0.000 0.763 170 E HN 0.175 nan 8.360 nan 0.000 0.491 171 V N 1.361 121.159 119.914 -0.192 0.000 2.343 171 V HA -0.259 3.862 4.120 0.002 0.000 0.247 171 V C 2.164 178.124 176.094 -0.225 0.000 1.051 171 V CA 1.893 63.947 62.300 -0.410 0.000 1.036 171 V CB -0.365 31.082 31.823 -0.627 0.000 0.654 171 V HN 0.240 nan 8.190 nan 0.000 0.451 172 K N -0.242 120.079 120.400 -0.132 0.000 2.097 172 K HA -0.203 4.119 4.320 0.002 0.000 0.206 172 K C 2.399 178.982 176.600 -0.028 0.000 1.049 172 K CA 1.475 57.724 56.287 -0.064 0.000 0.933 172 K CB -0.221 32.251 32.500 -0.046 0.000 0.717 172 K HN 0.332 nan 8.250 nan 0.000 0.442 173 R N 1.225 121.711 120.500 -0.024 0.000 2.062 173 R HA -0.045 4.297 4.340 0.002 0.000 0.229 173 R C 2.248 178.561 176.300 0.022 0.000 1.128 173 R CA 0.927 57.027 56.100 -0.001 0.000 0.960 173 R CB -0.158 30.142 30.300 -0.001 0.000 0.855 173 R HN 0.117 nan 8.270 nan 0.000 0.432 174 L N 0.687 121.935 121.223 0.040 0.000 2.083 174 L HA -0.160 4.182 4.340 0.002 0.000 0.209 174 L C 2.317 179.254 176.870 0.113 0.000 1.083 174 L CA 1.124 56.022 54.840 0.097 0.000 0.752 174 L CB -0.348 41.824 42.059 0.189 0.000 0.899 174 L HN 0.274 nan 8.230 nan 0.000 0.433 175 I N -0.379 120.262 120.570 0.118 0.000 3.010 175 I HA -0.247 3.924 4.170 0.002 0.000 0.271 175 I C 2.533 178.683 176.117 0.055 0.000 1.293 175 I CA 1.002 62.369 61.300 0.111 0.000 1.452 175 I CB -0.254 37.801 38.000 0.092 0.000 1.082 175 I HN 0.299 nan 8.210 nan 0.000 0.484 176 R N 0.698 121.223 120.500 0.041 0.000 2.342 176 R HA 0.013 4.354 4.340 0.002 0.000 0.204 176 R C 1.839 178.152 176.300 0.021 0.000 0.882 176 R CA 0.417 56.532 56.100 0.024 0.000 1.041 176 R CB 0.417 30.726 30.300 0.016 0.000 1.188 176 R HN 0.424 nan 8.270 nan 0.000 0.598 177 E N -0.035 120.180 120.200 0.026 0.000 2.330 177 E HA 0.022 4.373 4.350 0.002 0.000 0.200 177 E C 0.059 176.671 176.600 0.020 0.000 0.922 177 E CA -0.393 56.019 56.400 0.020 0.000 0.935 177 E CB -0.051 29.659 29.700 0.018 0.000 0.917 177 E HN 0.017 nan 8.360 nan 0.000 0.491 178 L N 3.975 125.216 121.223 0.030 0.000 2.584 178 L HA 0.020 4.362 4.340 0.002 0.000 0.272 178 L C -0.056 176.817 176.870 0.004 0.000 1.195 178 L CA 0.339 55.192 54.840 0.021 0.000 0.920 178 L CB 0.376 42.456 42.059 0.035 0.000 1.173 178 L HN 0.038 nan 8.230 nan 0.000 0.489 179 D N 4.307 124.706 120.400 -0.002 0.000 2.502 179 D HA -0.158 4.484 4.640 0.002 0.000 0.249 179 D C 1.409 177.698 176.300 -0.019 0.000 1.188 179 D CA 0.125 54.120 54.000 -0.009 0.000 0.890 179 D CB 0.565 41.360 40.800 -0.009 0.000 1.140 179 D HN 0.683 nan 8.370 nan 0.000 0.505 180 I N 5.287 125.845 120.570 -0.019 0.000 2.236 180 I HA -0.333 3.839 4.170 0.002 0.000 0.249 180 I C 2.153 178.252 176.117 -0.031 0.000 1.102 180 I CA 1.976 63.259 61.300 -0.028 0.000 1.365 180 I CB -0.236 37.752 38.000 -0.019 0.000 1.051 180 I HN 0.549 nan 8.210 nan 0.000 0.420 181 A N -0.458 122.347 122.820 -0.024 0.000 1.940 181 A HA -0.227 4.095 4.320 0.002 0.000 0.219 181 A C 1.876 179.440 177.584 -0.033 0.000 1.176 181 A CA 2.014 54.036 52.037 -0.025 0.000 0.631 181 A CB -0.805 18.183 19.000 -0.020 0.000 0.814 181 A HN 0.510 nan 8.150 nan 0.000 0.446 182 D N -0.312 120.066 120.400 -0.036 0.000 2.371 182 D HA 0.081 4.723 4.640 0.002 0.000 0.234 182 D C 0.010 176.266 176.300 -0.073 0.000 1.049 182 D CA 0.256 54.229 54.000 -0.044 0.000 0.907 182 D CB -0.084 40.696 40.800 -0.034 0.000 0.891 182 D HN 0.161 nan 8.370 nan 0.000 0.531 183 V N 2.469 122.335 119.914 -0.080 0.000 2.432 183 V HA 0.125 4.246 4.120 0.002 0.000 0.271 183 V C -1.967 174.082 176.094 -0.074 0.000 1.046 183 V CA -1.610 60.619 62.300 -0.118 0.000 0.945 183 V CB 1.281 33.029 31.823 -0.124 0.000 0.992 183 V HN -0.111 nan 8.190 nan 0.000 0.471 184 P HA 0.127 nan 4.420 nan 0.000 0.263 184 P C 0.949 178.227 177.300 -0.036 0.000 1.175 184 P CA 1.556 64.611 63.100 -0.075 0.000 0.761 184 P CB 0.438 32.071 31.700 -0.112 0.000 0.794 185 G N 2.448 111.198 108.800 -0.083 0.000 2.175 185 G HA2 -0.188 3.774 3.960 0.002 0.000 0.244 185 G HA3 -0.188 3.774 3.960 0.002 0.000 0.244 185 G C 0.031 174.882 174.900 -0.082 0.000 0.982 185 G CA -0.491 44.526 45.100 -0.138 0.000 0.641 185 G HN 0.481 nan 8.290 nan 0.000 0.527 186 I N 2.452 123.000 120.570 -0.038 0.000 2.371 186 I HA 0.519 4.690 4.170 0.002 0.000 0.282 186 I C 1.201 177.298 176.117 -0.034 0.000 1.031 186 I CA -0.215 61.070 61.300 -0.026 0.000 1.180 186 I CB 0.302 38.298 38.000 -0.007 0.000 1.336 186 I HN 0.151 nan 8.210 nan 0.000 0.467 187 G N 4.749 113.527 108.800 -0.037 0.000 2.532 187 G HA2 0.178 4.140 3.960 0.002 0.000 0.291 187 G HA3 0.178 4.140 3.960 0.002 0.000 0.291 187 G C 0.842 175.725 174.900 -0.028 0.000 1.349 187 G CA -0.340 44.739 45.100 -0.035 0.000 1.038 187 G HN 0.507 nan 8.290 nan 0.000 0.518 188 N N -0.619 118.065 118.700 -0.026 0.000 2.084 188 N HA -0.099 4.642 4.740 0.002 0.000 0.190 188 N C 2.308 177.804 175.510 -0.022 0.000 1.030 188 N CA 0.789 53.826 53.050 -0.022 0.000 0.849 188 N CB -0.195 38.280 38.487 -0.020 0.000 1.012 188 N HN 0.458 nan 8.380 nan 0.000 0.423 189 I N 0.919 121.474 120.570 -0.024 0.000 2.151 189 I HA -0.273 3.898 4.170 0.002 0.000 0.243 189 I C 1.892 177.995 176.117 -0.025 0.000 1.080 189 I CA 1.245 62.531 61.300 -0.024 0.000 1.339 189 I CB -0.405 37.579 38.000 -0.027 0.000 1.039 189 I HN 0.144 nan 8.210 nan 0.000 0.409 190 T N 0.411 114.949 114.554 -0.027 0.000 2.896 190 T HA -0.002 4.350 4.350 0.002 0.000 0.263 190 T C 2.005 176.693 174.700 -0.020 0.000 1.050 190 T CA 1.083 63.168 62.100 -0.025 0.000 1.140 190 T CB -0.179 68.674 68.868 -0.026 0.000 0.877 190 T HN 0.450 nan 8.240 nan 0.000 0.457 191 A N 1.684 124.492 122.820 -0.020 0.000 1.978 191 A HA -0.134 4.187 4.320 0.002 0.000 0.220 191 A C 2.295 179.870 177.584 -0.016 0.000 1.170 191 A CA 1.250 53.277 52.037 -0.017 0.000 0.636 191 A CB -0.286 18.703 19.000 -0.018 0.000 0.810 191 A HN 0.310 nan 8.150 nan 0.000 0.448 192 E N 0.262 120.452 120.200 -0.017 0.000 2.033 192 E HA -0.111 4.241 4.350 0.002 0.000 0.189 192 E C 1.898 178.488 176.600 -0.017 0.000 0.979 192 E CA 1.144 57.535 56.400 -0.016 0.000 0.802 192 E CB -0.400 29.290 29.700 -0.016 0.000 0.763 192 E HN 0.667 nan 8.360 nan 0.000 0.449 193 K N 0.738 121.127 120.400 -0.019 0.000 2.218 193 K HA -0.085 4.236 4.320 0.002 0.000 0.205 193 K C 2.233 178.820 176.600 -0.021 0.000 1.046 193 K CA 0.769 57.043 56.287 -0.022 0.000 0.933 193 K CB -0.135 32.349 32.500 -0.026 0.000 0.728 193 K HN 0.101 nan 8.250 nan 0.000 0.454 194 L N 0.667 121.879 121.223 -0.018 0.000 2.179 194 L HA -0.111 4.231 4.340 0.002 0.000 0.208 194 L C 2.178 179.040 176.870 -0.013 0.000 1.096 194 L CA 1.044 55.875 54.840 -0.016 0.000 0.779 194 L CB -0.253 41.798 42.059 -0.013 0.000 0.922 194 L HN 0.131 nan 8.230 nan 0.000 0.443 195 K N 0.579 120.971 120.400 -0.012 0.000 2.025 195 K HA -0.133 4.189 4.320 0.002 0.000 0.207 195 K C 2.024 178.618 176.600 -0.010 0.000 1.049 195 K CA 1.097 57.378 56.287 -0.010 0.000 0.933 195 K CB -0.047 32.447 32.500 -0.010 0.000 0.714 195 K HN 0.212 nan 8.250 nan 0.000 0.438 196 K N 0.825 121.218 120.400 -0.012 0.000 2.281 196 K HA -0.107 4.215 4.320 0.002 0.000 0.203 196 K C 1.784 178.377 176.600 -0.012 0.000 1.046 196 K CA 0.899 57.179 56.287 -0.012 0.000 0.938 196 K CB -0.050 32.441 32.500 -0.014 0.000 0.737 196 K HN 0.155 nan 8.250 nan 0.000 0.458 197 L N -0.777 120.438 121.223 -0.013 0.000 2.529 197 L HA 0.094 4.436 4.340 0.002 0.000 0.223 197 L C 1.164 178.029 176.870 -0.008 0.000 1.113 197 L CA 0.351 55.183 54.840 -0.013 0.000 0.861 197 L CB 0.207 42.255 42.059 -0.017 0.000 1.012 197 L HN 0.432 nan 8.230 nan 0.000 0.461 198 G N 0.836 109.632 108.800 -0.007 0.000 2.157 198 G HA2 -0.260 3.701 3.960 0.002 0.000 0.239 198 G HA3 -0.260 3.701 3.960 0.002 0.000 0.239 198 G C 0.240 175.138 174.900 -0.003 0.000 0.982 198 G CA -0.348 44.749 45.100 -0.004 0.000 0.650 198 G HN 0.261 nan 8.290 nan 0.000 0.527 199 I N 1.729 122.296 120.570 -0.005 0.000 2.269 199 I HA 0.225 4.397 4.170 0.002 0.000 0.293 199 I C 0.645 176.759 176.117 -0.005 0.000 1.106 199 I CA -0.430 60.868 61.300 -0.003 0.000 1.248 199 I CB 0.505 38.503 38.000 -0.004 0.000 1.444 199 I HN 0.040 nan 8.210 nan 0.000 0.497 200 N N 5.123 123.822 118.700 -0.003 0.000 2.205 200 N HA 0.140 4.881 4.740 0.002 0.000 0.201 200 N C -0.036 175.472 175.510 -0.004 0.000 1.128 200 N CA 0.140 53.187 53.050 -0.004 0.000 0.867 200 N CB 0.892 39.377 38.487 -0.003 0.000 0.996 200 N HN 0.461 nan 8.380 nan 0.000 0.503 201 K N 0.291 120.690 120.400 -0.002 0.000 2.482 201 K HA 0.316 4.637 4.320 0.002 0.000 0.257 201 K C 1.032 177.632 176.600 -0.000 0.000 0.969 201 K CA -0.655 55.632 56.287 0.001 0.000 0.842 201 K CB 1.762 34.266 32.500 0.006 0.000 1.359 201 K HN -0.195 nan 8.250 nan 0.000 0.441 202 L N 0.982 122.204 121.223 -0.001 0.000 2.013 202 L HA -0.221 4.120 4.340 0.002 0.000 0.212 202 L C 2.282 179.156 176.870 0.006 0.000 1.073 202 L CA 1.445 56.281 54.840 -0.007 0.000 0.753 202 L CB -0.188 41.871 42.059 -0.000 0.000 0.890 202 L HN 0.484 nan 8.230 nan 0.000 0.432 203 V N 0.115 120.038 119.914 0.016 0.000 2.332 203 V HA -0.333 3.789 4.120 0.002 0.000 0.248 203 V C 1.858 177.962 176.094 0.016 0.000 1.055 203 V CA 2.441 64.752 62.300 0.018 0.000 1.038 203 V CB -0.410 31.424 31.823 0.018 0.000 0.651 203 V HN 0.509 nan 8.190 nan 0.000 0.450 204 D N 0.388 120.796 120.400 0.012 0.000 2.292 204 D HA -0.194 4.448 4.640 0.002 0.000 0.205 204 D C 2.228 178.538 176.300 0.016 0.000 0.994 204 D CA 1.924 55.931 54.000 0.012 0.000 0.897 204 D CB -0.516 40.288 40.800 0.007 0.000 0.907 204 D HN 0.762 nan 8.370 nan 0.000 0.467 205 T N -2.113 112.453 114.554 0.020 0.000 3.051 205 T HA -0.045 4.306 4.350 0.002 0.000 0.269 205 T C 1.969 176.699 174.700 0.049 0.000 1.127 205 T CA 0.433 62.552 62.100 0.031 0.000 1.107 205 T CB -0.319 68.570 68.868 0.035 0.000 0.898 205 T HN 0.201 nan 8.240 nan 0.000 0.517 206 L N 1.685 122.932 121.223 0.039 0.000 2.270 206 L HA 0.126 4.467 4.340 0.002 0.000 0.210 206 L C 2.702 179.595 176.870 0.038 0.000 1.104 206 L CA 0.989 55.854 54.840 0.042 0.000 0.804 206 L CB -0.412 41.664 42.059 0.030 0.000 0.937 206 L HN 0.407 nan 8.230 nan 0.000 0.450 207 S N -0.924 114.794 115.700 0.029 0.000 2.671 207 S HA 0.224 4.696 4.470 0.002 0.000 0.220 207 S C 0.237 174.852 174.600 0.025 0.000 0.951 207 S CA -0.247 57.967 58.200 0.024 0.000 0.932 207 S CB -0.322 62.888 63.200 0.016 0.000 0.777 207 S HN 0.145 nan 8.310 nan 0.000 0.508 208 I N 1.457 122.048 120.570 0.035 0.000 2.689 208 I HA 0.361 4.532 4.170 0.002 0.000 0.299 208 I C -0.629 175.521 176.117 0.055 0.000 1.059 208 I CA -0.639 60.679 61.300 0.031 0.000 1.055 208 I CB 2.045 40.054 38.000 0.015 0.000 1.243 208 I HN -0.004 nan 8.210 nan 0.000 0.425 209 E N 4.850 125.078 120.200 0.046 0.000 2.417 209 E HA -0.061 4.290 4.350 0.002 0.000 0.261 209 E C 0.677 177.331 176.600 0.090 0.000 1.000 209 E CA 0.298 56.741 56.400 0.072 0.000 0.919 209 E CB 0.303 30.030 29.700 0.046 0.000 0.955 209 E HN 0.493 nan 8.360 nan 0.000 0.455 210 F N 3.855 123.809 119.950 0.006 0.000 2.154 210 F HA -0.253 4.273 4.527 -0.001 0.000 0.301 210 F C 1.492 177.297 175.800 0.007 0.000 1.087 210 F CA 1.741 59.746 58.000 0.008 0.000 1.274 210 F CB 0.286 39.291 39.000 0.009 0.000 1.009 210 F HN 0.452 nan 8.300 nan 0.000 0.485 211 D N -0.113 120.302 120.400 0.025 0.000 2.178 211 D HA -0.182 4.459 4.640 0.002 0.000 0.201 211 D C 2.102 178.334 176.300 -0.113 0.000 0.980 211 D CA 1.154 55.123 54.000 -0.051 0.000 0.842 211 D CB -0.121 40.697 40.800 0.030 0.000 0.948 211 D HN 0.213 nan 8.370 nan 0.000 0.472 212 K N 0.649 120.996 120.400 -0.087 0.000 2.167 212 K HA -0.039 4.283 4.320 0.002 0.000 0.203 212 K C 1.924 178.447 176.600 -0.130 0.000 1.052 212 K CA 0.238 56.476 56.287 -0.082 0.000 0.956 212 K CB -0.388 32.085 32.500 -0.044 0.000 0.735 212 K HN -0.027 nan 8.250 nan 0.000 0.451 213 L N 1.456 122.566 121.223 -0.189 0.000 2.027 213 L HA -0.090 4.252 4.340 0.002 0.000 0.206 213 L C 2.211 178.897 176.870 -0.307 0.000 1.074 213 L CA 1.918 56.622 54.840 -0.227 0.000 0.745 213 L CB -0.644 41.268 42.059 -0.245 0.000 0.898 213 L HN 0.240 nan 8.230 nan 0.000 0.433 214 K N -0.940 119.165 120.400 -0.492 0.000 2.009 214 K HA -0.165 4.156 4.320 0.002 0.000 0.210 214 K C 2.007 178.489 176.600 -0.196 0.000 1.049 214 K CA 1.695 57.745 56.287 -0.395 0.000 0.929 214 K CB -0.800 31.462 32.500 -0.398 0.000 0.714 214 K HN 0.399 nan 8.250 nan 0.000 0.440 215 G N 1.213 109.920 108.800 -0.156 0.000 2.469 215 G HA2 -0.313 3.649 3.960 0.002 0.000 0.219 215 G HA3 -0.313 3.649 3.960 0.002 0.000 0.219 215 G C 1.421 176.274 174.900 -0.080 0.000 1.150 215 G CA 1.274 46.318 45.100 -0.093 0.000 0.763 215 G HN 0.408 nan 8.290 nan 0.000 0.561 216 M N 0.666 120.214 119.600 -0.088 0.000 2.160 216 M HA 0.223 4.705 4.480 0.002 0.000 0.264 216 M C 2.131 178.393 176.300 -0.063 0.000 1.073 216 M CA 1.365 56.625 55.300 -0.067 0.000 1.142 216 M CB -0.059 32.505 32.600 -0.060 0.000 1.358 216 M HN 0.362 nan 8.290 nan 0.000 0.422 217 I N -2.867 117.657 120.570 -0.077 0.000 4.081 217 I HA 0.565 4.736 4.170 0.002 0.000 0.333 217 I C 0.490 176.569 176.117 -0.062 0.000 1.413 217 I CA -0.064 61.200 61.300 -0.060 0.000 1.110 217 I CB -0.314 37.658 38.000 -0.047 0.000 1.082 217 I HN 0.348 nan 8.210 nan 0.000 0.402 218 G N 2.211 110.963 108.800 -0.081 0.000 2.692 218 G HA2 -0.220 3.742 3.960 0.002 0.000 0.686 218 G HA3 -0.220 3.742 3.960 0.002 0.000 0.686 218 G C 0.091 174.945 174.900 -0.077 0.000 1.243 218 G CA 0.141 45.200 45.100 -0.067 0.000 0.782 218 G HN 0.489 nan 8.290 nan 0.000 0.625 219 E N 0.631 120.805 120.200 -0.044 0.000 2.031 219 E HA -0.050 4.301 4.350 0.002 0.000 0.193 219 E C 2.825 179.482 176.600 0.095 0.000 0.994 219 E CA 1.996 58.406 56.400 0.017 0.000 0.800 219 E CB -0.234 29.515 29.700 0.080 0.000 0.752 219 E HN 1.189 nan 8.360 nan 0.000 0.447 220 A N 1.582 124.440 122.820 0.063 0.000 1.892 220 A HA -0.215 4.106 4.320 0.002 0.000 0.218 220 A C 2.169 179.809 177.584 0.094 0.000 1.188 220 A CA 1.717 53.797 52.037 0.072 0.000 0.631 220 A CB -0.478 18.532 19.000 0.017 0.000 0.822 220 A HN 0.100 nan 8.150 nan 0.000 0.447 221 K N -0.448 119.981 120.400 0.047 0.000 2.148 221 K HA -0.011 4.310 4.320 0.002 0.000 0.204 221 K C 2.268 178.954 176.600 0.143 0.000 1.050 221 K CA 1.162 57.493 56.287 0.074 0.000 0.942 221 K CB -0.532 31.974 32.500 0.010 0.000 0.724 221 K HN 0.473 nan 8.250 nan 0.000 0.446 222 A N 1.649 124.520 122.820 0.086 0.000 1.873 222 A HA -0.162 4.159 4.320 0.002 0.000 0.215 222 A C 2.064 179.837 177.584 0.315 0.000 1.186 222 A CA 1.494 53.584 52.037 0.088 0.000 0.616 222 A CB -0.273 18.587 19.000 -0.233 0.000 0.823 222 A HN 0.228 nan 8.150 nan 0.000 0.442 223 K N -1.731 118.900 120.400 0.386 0.000 2.097 223 K HA -0.143 4.178 4.320 0.002 0.000 0.205 223 K C 1.964 178.718 176.600 0.256 0.000 1.050 223 K CA 1.578 58.063 56.287 0.330 0.000 0.938 223 K CB -0.372 32.281 32.500 0.253 0.000 0.718 223 K HN 0.614 nan 8.250 nan 0.000 0.442 224 Y N 1.920 122.294 120.300 0.124 0.000 2.089 224 Y HA -0.224 4.328 4.550 0.003 0.000 0.282 224 Y C 1.826 177.759 175.900 0.055 0.000 1.139 224 Y CA 1.474 59.631 58.100 0.096 0.000 1.123 224 Y CB -0.418 38.065 38.460 0.038 0.000 0.980 224 Y HN -0.096 nan 8.280 nan 0.000 0.493 225 L N -0.267 120.975 121.223 0.032 0.000 2.079 225 L HA -0.255 4.087 4.340 0.002 0.000 0.210 225 L C 2.510 179.349 176.870 -0.052 0.000 1.081 225 L CA 1.555 56.335 54.840 -0.101 0.000 0.752 225 L CB -0.591 41.484 42.059 0.026 0.000 0.896 225 L HN 0.348 nan 8.230 nan 0.000 0.433 226 I N -0.426 120.178 120.570 0.056 0.000 2.202 226 I HA -0.284 3.888 4.170 0.002 0.000 0.242 226 I C 2.818 178.960 176.117 0.041 0.000 1.091 226 I CA 1.537 62.881 61.300 0.074 0.000 1.368 226 I CB -0.270 37.821 38.000 0.151 0.000 1.058 226 I HN 0.354 nan 8.210 nan 0.000 0.410 227 S N 1.445 117.176 115.700 0.052 0.000 2.359 227 S HA -0.212 4.259 4.470 0.002 0.000 0.224 227 S C 2.045 176.688 174.600 0.072 0.000 1.035 227 S CA 1.128 59.370 58.200 0.071 0.000 1.018 227 S CB -1.086 62.191 63.200 0.129 0.000 0.876 227 S HN 0.373 nan 8.310 nan 0.000 0.448 228 L N 1.500 122.716 121.223 -0.012 0.000 2.042 228 L HA -0.136 4.205 4.340 0.002 0.000 0.210 228 L C 3.190 180.095 176.870 0.059 0.000 1.076 228 L CA 1.445 56.270 54.840 -0.026 0.000 0.749 228 L CB -0.814 41.032 42.059 -0.354 0.000 0.893 228 L HN 0.515 nan 8.230 nan 0.000 0.432 229 A N -0.560 122.267 122.820 0.012 0.000 1.930 229 A HA -0.150 4.171 4.320 0.002 0.000 0.217 229 A C 2.273 179.882 177.584 0.042 0.000 1.175 229 A CA 1.086 53.144 52.037 0.035 0.000 0.627 229 A CB -0.378 18.633 19.000 0.019 0.000 0.815 229 A HN 0.288 nan 8.150 nan 0.000 0.443 230 R N -0.912 119.611 120.500 0.038 0.000 2.316 230 R HA -0.069 4.272 4.340 0.002 0.000 0.202 230 R C 0.037 176.358 176.300 0.035 0.000 1.029 230 R CA 0.874 56.992 56.100 0.030 0.000 1.018 230 R CB -0.315 29.999 30.300 0.024 0.000 0.888 230 R HN 0.543 nan 8.270 nan 0.000 0.471 231 D N 1.178 121.613 120.400 0.060 0.000 2.775 231 D HA -0.149 4.493 4.640 0.002 0.000 0.235 231 D C -0.294 176.044 176.300 0.062 0.000 1.120 231 D CA 1.038 55.075 54.000 0.061 0.000 0.708 231 D CB -1.062 39.742 40.800 0.008 0.000 1.084 231 D HN 0.573 nan 8.370 nan 0.000 0.434 232 E N -0.725 119.525 120.200 0.084 0.000 2.714 232 E HA 0.013 4.365 4.350 0.002 0.000 0.219 232 E C 0.191 176.833 176.600 0.070 0.000 0.979 232 E CA -0.641 55.793 56.400 0.055 0.000 1.092 232 E CB 0.343 30.058 29.700 0.025 0.000 1.049 232 E HN 0.463 nan 8.360 nan 0.000 0.487 233 Y N 2.525 122.840 120.300 0.024 0.000 2.569 233 Y HA 0.120 4.671 4.550 0.001 0.000 0.332 233 Y C -0.139 175.785 175.900 0.039 0.000 1.120 233 Y CA 0.199 58.312 58.100 0.021 0.000 1.416 233 Y CB 0.336 38.799 38.460 0.004 0.000 1.210 233 Y HN -0.135 nan 8.280 nan 0.000 0.528 234 N N 4.972 123.304 118.700 -0.615 0.000 2.697 234 N HA 0.077 4.818 4.740 0.002 0.000 0.253 234 N C -1.616 173.605 175.510 -0.483 0.000 1.604 234 N CA -0.303 52.498 53.050 -0.416 0.000 0.772 234 N CB 0.227 38.613 38.487 -0.169 0.000 1.267 234 N HN 0.614 nan 8.380 nan 0.000 0.510 235 E N 1.379 121.130 120.200 -0.748 0.000 2.313 235 E HA 0.341 4.692 4.350 0.002 0.000 0.276 235 E C -2.066 174.425 176.600 -0.182 0.000 1.031 235 E CA -1.422 54.744 56.400 -0.390 0.000 0.857 235 E CB 1.175 30.704 29.700 -0.286 0.000 1.040 235 E HN 0.359 nan 8.360 nan 0.000 0.408 236 P HA 0.268 nan 4.420 nan 0.000 0.279 236 P C -0.282 176.988 177.300 -0.050 0.000 1.252 236 P CA -0.613 62.450 63.100 -0.062 0.000 0.811 236 P CB 0.823 32.495 31.700 -0.046 0.000 1.035 237 I N 1.912 122.471 120.570 -0.018 0.000 2.329 237 I HA 0.217 4.388 4.170 0.002 0.000 0.295 237 I C 1.349 177.474 176.117 0.013 0.000 1.109 237 I CA 0.259 61.559 61.300 0.000 0.000 1.297 237 I CB -0.719 37.315 38.000 0.057 0.000 1.433 237 I HN 0.257 nan 8.210 nan 0.000 0.509 238 R N 3.556 124.058 120.500 0.003 0.000 2.782 238 R HA 0.567 4.908 4.340 0.002 0.000 0.258 238 R C -0.619 175.701 176.300 0.032 0.000 1.055 238 R CA -0.626 55.482 56.100 0.014 0.000 1.065 238 R CB 1.289 31.590 30.300 0.001 0.000 1.172 238 R HN 0.442 nan 8.270 nan 0.000 0.510 239 T N 3.512 118.086 114.554 0.034 0.000 2.794 239 T HA 0.265 4.617 4.350 0.002 0.000 0.304 239 T C -0.160 174.564 174.700 0.040 0.000 0.973 239 T CA -0.352 61.773 62.100 0.043 0.000 0.972 239 T CB 0.084 68.976 68.868 0.041 0.000 0.952 239 T HN 0.365 nan 8.240 nan 0.000 0.509 240 R N 2.140 122.667 120.500 0.045 0.000 2.449 240 R HA 0.315 4.656 4.340 0.002 0.000 0.296 240 R C -0.335 175.994 176.300 0.049 0.000 1.047 240 R CA -0.319 55.806 56.100 0.042 0.000 1.018 240 R CB 0.329 30.657 30.300 0.046 0.000 0.962 240 R HN 0.342 nan 8.270 nan 0.000 0.428 241 V N 4.281 124.223 119.914 0.047 0.000 2.483 241 V HA 0.223 4.344 4.120 0.002 0.000 0.295 241 V C 0.678 176.819 176.094 0.078 0.000 1.035 241 V CA -0.968 61.371 62.300 0.064 0.000 0.896 241 V CB 1.564 33.425 31.823 0.063 0.000 0.986 241 V HN 0.623 nan 8.190 nan 0.000 0.447 242 R N 3.272 123.840 120.500 0.113 0.000 2.473 242 R HA 0.069 4.410 4.340 0.002 0.000 0.315 242 R C 0.846 177.254 176.300 0.180 0.000 0.972 242 R CA 0.393 56.588 56.100 0.158 0.000 1.047 242 R CB 0.195 30.621 30.300 0.210 0.000 0.932 242 R HN 0.675 nan 8.270 nan 0.000 0.411 243 K N 0.418 120.846 120.400 0.047 0.000 2.334 243 K HA 0.026 4.347 4.320 0.002 0.000 0.195 243 K C 0.378 176.768 176.600 -0.350 0.000 1.045 243 K CA 0.507 56.716 56.287 -0.129 0.000 1.004 243 K CB 0.483 32.922 32.500 -0.102 0.000 0.837 243 K HN 0.644 nan 8.250 nan 0.000 0.510 244 S N -0.165 115.467 115.700 -0.112 0.000 2.550 244 S HA 0.576 5.048 4.470 0.002 0.000 0.270 244 S C -1.008 173.707 174.600 0.192 0.000 1.145 244 S CA -1.007 57.153 58.200 -0.067 0.000 0.852 244 S CB 1.636 64.780 63.200 -0.093 0.000 1.119 244 S HN 0.033 nan 8.310 nan 0.000 0.465 245 I N 1.184 121.932 120.570 0.297 0.000 2.569 245 I HA 0.739 4.910 4.170 0.002 0.000 0.290 245 I C 0.299 176.548 176.117 0.221 0.000 1.088 245 I CA -0.434 61.025 61.300 0.265 0.000 1.047 245 I CB 2.188 40.367 38.000 0.298 0.000 1.237 245 I HN 1.075 nan 8.210 nan 0.000 0.421 246 G N 3.932 112.816 108.800 0.140 0.000 2.663 246 G HA2 0.809 4.771 3.960 0.002 0.000 0.299 246 G HA3 0.809 4.771 3.960 0.002 0.000 0.299 246 G C -1.956 172.996 174.900 0.086 0.000 1.372 246 G CA -0.585 44.566 45.100 0.085 0.000 0.781 246 G HN 0.506 nan 8.290 nan 0.000 0.491 247 R N -0.921 119.613 120.500 0.057 0.000 2.563 247 R HA 0.613 4.955 4.340 0.002 0.000 0.262 247 R C -2.134 174.189 176.300 0.039 0.000 1.128 247 R CA -0.605 55.535 56.100 0.067 0.000 0.969 247 R CB 0.693 31.058 30.300 0.108 0.000 1.251 247 R HN 0.536 nan 8.270 nan 0.000 0.442 248 I N 5.032 125.622 120.570 0.033 0.000 2.498 248 I HA 0.577 4.748 4.170 0.002 0.000 0.290 248 I C -0.115 176.012 176.117 0.018 0.000 1.032 248 I CA -1.231 60.077 61.300 0.013 0.000 1.073 248 I CB 2.167 40.164 38.000 -0.004 0.000 1.251 248 I HN 0.557 nan 8.210 nan 0.000 0.426 249 V N 1.313 121.233 119.914 0.010 0.000 3.103 249 V HA 0.689 4.810 4.120 0.002 0.000 0.318 249 V C -0.186 175.867 176.094 -0.069 0.000 1.114 249 V CA -0.460 61.845 62.300 0.009 0.000 1.020 249 V CB 1.822 33.693 31.823 0.080 0.000 1.085 249 V HN 0.670 nan 8.190 nan 0.000 0.446 250 T N 3.495 117.999 114.554 -0.083 0.000 2.794 250 T HA 0.592 4.943 4.350 0.002 0.000 0.280 250 T C -0.076 174.441 174.700 -0.305 0.000 0.987 250 T CA -0.324 61.682 62.100 -0.156 0.000 0.993 250 T CB 1.096 69.911 68.868 -0.088 0.000 0.939 250 T HN 0.686 nan 8.240 nan 0.000 0.449 251 M N 2.303 121.604 119.600 -0.497 0.000 2.247 251 M HA 0.300 4.782 4.480 0.002 0.000 0.326 251 M C 1.545 177.688 176.300 -0.261 0.000 1.134 251 M CA -0.650 54.155 55.300 -0.825 0.000 1.136 251 M CB 0.676 32.778 32.600 -0.830 0.000 1.454 251 M HN 0.435 nan 8.290 nan 0.000 0.467 252 K N 1.095 121.472 120.400 -0.037 0.000 2.103 252 K HA -0.113 4.208 4.320 0.002 0.000 0.207 252 K C 0.098 176.723 176.600 0.042 0.000 1.048 252 K CA 1.469 57.803 56.287 0.077 0.000 0.930 252 K CB 0.130 32.731 32.500 0.168 0.000 0.716 252 K HN 0.685 nan 8.250 nan 0.000 0.444 253 R N -1.361 119.146 120.500 0.010 0.000 2.663 253 R HA 0.331 4.673 4.340 0.002 0.000 0.267 253 R C -1.191 175.097 176.300 -0.021 0.000 1.038 253 R CA -0.994 55.114 56.100 0.014 0.000 0.886 253 R CB 0.413 30.739 30.300 0.042 0.000 1.249 253 R HN -0.228 nan 8.270 nan 0.000 0.463 254 N N 0.448 119.139 118.700 -0.016 0.000 2.237 254 N HA 0.284 5.025 4.740 0.002 0.000 0.222 254 N C -0.605 174.896 175.510 -0.014 0.000 1.311 254 N CA 0.580 53.614 53.050 -0.027 0.000 0.880 254 N CB 0.526 39.005 38.487 -0.014 0.000 1.106 254 N HN 0.661 nan 8.380 nan 0.000 0.435 255 S N -1.413 114.277 115.700 -0.017 0.000 2.686 255 S HA 0.373 4.845 4.470 0.002 0.000 0.273 255 S C -1.288 173.310 174.600 -0.005 0.000 1.060 255 S CA -0.829 57.370 58.200 -0.001 0.000 0.845 255 S CB 0.675 63.884 63.200 0.015 0.000 1.086 255 S HN 0.604 nan 8.310 nan 0.000 0.461 256 R N 1.147 121.649 120.500 0.003 0.000 2.590 256 R HA 0.256 4.597 4.340 0.002 0.000 0.410 256 R C -0.297 176.007 176.300 0.007 0.000 1.010 256 R CA -0.430 55.671 56.100 0.001 0.000 1.155 256 R CB 0.387 30.688 30.300 0.001 0.000 1.455 256 R HN 0.510 nan 8.270 nan 0.000 0.567 257 N N 2.068 120.776 118.700 0.013 0.000 2.439 257 N HA 0.013 4.755 4.740 0.002 0.000 0.249 257 N C 0.980 176.499 175.510 0.015 0.000 1.003 257 N CA -0.084 52.976 53.050 0.017 0.000 0.942 257 N CB 1.412 39.914 38.487 0.024 0.000 1.115 257 N HN 0.055 nan 8.380 nan 0.000 0.505 258 L N 4.371 125.601 121.223 0.011 0.000 2.021 258 L HA -0.175 4.166 4.340 0.002 0.000 0.215 258 L C 1.769 178.639 176.870 -0.001 0.000 1.074 258 L CA 1.952 56.794 54.840 0.004 0.000 0.760 258 L CB -0.256 41.813 42.059 0.017 0.000 0.889 258 L HN 0.561 nan 8.230 nan 0.000 0.433 259 E N -0.506 119.704 120.200 0.018 0.000 2.268 259 E HA -0.242 4.109 4.350 0.002 0.000 0.195 259 E C 2.055 178.665 176.600 0.017 0.000 0.995 259 E CA 1.224 57.639 56.400 0.024 0.000 0.836 259 E CB -0.084 29.637 29.700 0.035 0.000 0.763 259 E HN 0.746 nan 8.360 nan 0.000 0.491 260 E N 0.140 120.357 120.200 0.029 0.000 2.318 260 E HA -0.004 4.348 4.350 0.002 0.000 0.193 260 E C 1.896 178.563 176.600 0.111 0.000 0.998 260 E CA 0.148 56.583 56.400 0.058 0.000 0.859 260 E CB 0.213 29.955 29.700 0.070 0.000 0.812 260 E HN 0.179 nan 8.360 nan 0.000 0.492 261 I N 0.470 121.080 120.570 0.068 0.000 2.585 261 I HA -0.107 4.064 4.170 0.002 0.000 0.254 261 I C 2.175 178.275 176.117 -0.029 0.000 1.129 261 I CA 0.275 61.632 61.300 0.094 0.000 1.455 261 I CB -0.089 37.917 38.000 0.009 0.000 1.111 261 I HN -0.035 nan 8.210 nan 0.000 0.433 262 K N 1.170 121.453 120.400 -0.195 0.000 2.052 262 K HA -0.224 4.097 4.320 0.002 0.000 0.215 262 K C -0.404 175.795 176.600 -0.669 0.000 1.053 262 K CA 2.095 58.025 56.287 -0.596 0.000 0.934 262 K CB -1.546 30.679 32.500 -0.459 0.000 0.717 262 K HN 0.236 nan 8.250 nan 0.000 0.450 263 P HA -0.193 nan 4.420 nan 0.000 0.216 263 P C 1.025 178.244 177.300 -0.135 0.000 1.157 263 P CA 1.502 64.519 63.100 -0.139 0.000 0.880 263 P CB -0.088 31.470 31.700 -0.236 0.000 0.791 264 Y N -1.319 118.931 120.300 -0.084 0.000 2.181 264 Y HA -0.131 4.420 4.550 0.002 0.000 0.288 264 Y C 2.303 178.155 175.900 -0.080 0.000 1.146 264 Y CA 0.802 58.869 58.100 -0.054 0.000 1.164 264 Y CB -1.418 37.009 38.460 -0.055 0.000 0.982 264 Y HN -0.117 nan 8.280 nan 0.000 0.515 265 L N -0.944 120.259 121.223 -0.034 0.000 2.017 265 L HA -0.192 4.150 4.340 0.002 0.000 0.208 265 L C 1.881 178.719 176.870 -0.054 0.000 1.073 265 L CA 1.776 56.541 54.840 -0.124 0.000 0.745 265 L CB -0.935 40.942 42.059 -0.303 0.000 0.894 265 L HN 0.062 nan 8.230 nan 0.000 0.432 266 F N -0.048 119.883 119.950 -0.032 0.000 2.186 266 F HA -0.067 4.462 4.527 0.002 0.000 0.299 266 F C 2.783 178.578 175.800 -0.008 0.000 1.090 266 F CA 1.279 59.208 58.000 -0.118 0.000 1.307 266 F CB -1.055 37.980 39.000 0.058 0.000 1.019 266 F HN 0.129 nan 8.300 nan 0.000 0.489 267 R N 0.346 120.974 120.500 0.213 0.000 2.075 267 R HA -0.101 4.240 4.340 0.002 0.000 0.232 267 R C 2.348 178.742 176.300 0.156 0.000 1.126 267 R CA 1.233 57.432 56.100 0.165 0.000 0.963 267 R CB -0.405 29.967 30.300 0.119 0.000 0.858 267 R HN 0.217 nan 8.270 nan 0.000 0.435 268 A N 0.893 123.795 122.820 0.137 0.000 1.933 268 A HA -0.125 4.197 4.320 0.002 0.000 0.218 268 A C 2.098 179.792 177.584 0.183 0.000 1.175 268 A CA 1.214 53.329 52.037 0.131 0.000 0.628 268 A CB -0.424 18.626 19.000 0.082 0.000 0.814 268 A HN 0.326 nan 8.150 nan 0.000 0.444 269 I N -0.629 120.053 120.570 0.187 0.000 2.252 269 I HA -0.190 3.982 4.170 0.002 0.000 0.245 269 I C 2.481 178.838 176.117 0.400 0.000 1.102 269 I CA 1.108 62.599 61.300 0.319 0.000 1.385 269 I CB -0.424 37.650 38.000 0.123 0.000 1.064 269 I HN 0.284 nan 8.210 nan 0.000 0.414 270 E N 1.057 121.430 120.200 0.289 0.000 2.070 270 E HA -0.251 4.100 4.350 0.002 0.000 0.197 270 E C 2.039 178.817 176.600 0.296 0.000 1.004 270 E CA 1.505 58.080 56.400 0.293 0.000 0.805 270 E CB -0.214 29.622 29.700 0.226 0.000 0.744 270 E HN 0.566 nan 8.360 nan 0.000 0.451 271 E N 0.216 120.566 120.200 0.250 0.000 2.072 271 E HA -0.079 4.273 4.350 0.002 0.000 0.191 271 E C 2.242 179.021 176.600 0.300 0.000 0.985 271 E CA 0.942 57.490 56.400 0.247 0.000 0.801 271 E CB -0.007 29.799 29.700 0.177 0.000 0.750 271 E HN 0.030 nan 8.360 nan 0.000 0.452 272 S N 0.205 116.090 115.700 0.309 0.000 2.370 272 S HA -0.174 4.298 4.470 0.002 0.000 0.226 272 S C 1.718 176.422 174.600 0.174 0.000 1.033 272 S CA 1.094 59.477 58.200 0.306 0.000 1.011 272 S CB -0.303 63.203 63.200 0.510 0.000 0.852 272 S HN 0.306 nan 8.310 nan 0.000 0.457 273 Y N -0.152 120.247 120.300 0.165 0.000 2.242 273 Y HA -0.124 4.428 4.550 0.002 0.000 0.291 273 Y C 2.267 178.203 175.900 0.060 0.000 1.137 273 Y CA 1.354 59.468 58.100 0.023 0.000 1.181 273 Y CB -0.463 38.005 38.460 0.013 0.000 0.989 273 Y HN 0.354 nan 8.280 nan 0.000 0.527 274 Y N 1.098 121.491 120.300 0.154 0.000 2.224 274 Y HA -0.230 4.322 4.550 0.002 0.000 0.289 274 Y C 1.921 177.843 175.900 0.036 0.000 1.146 274 Y CA 1.637 59.788 58.100 0.086 0.000 1.182 274 Y CB -0.261 38.248 38.460 0.083 0.000 0.983 274 Y HN -0.055 nan 8.280 nan 0.000 0.524 275 K N -0.125 120.255 120.400 -0.033 0.000 2.296 275 K HA -0.028 4.293 4.320 0.002 0.000 0.200 275 K C 1.981 178.473 176.600 -0.180 0.000 1.048 275 K CA 0.898 57.102 56.287 -0.138 0.000 0.966 275 K CB -0.127 32.392 32.500 0.030 0.000 0.754 275 K HN 0.370 nan 8.250 nan 0.000 0.466 276 L N 1.096 122.206 121.223 -0.190 0.000 2.191 276 L HA -0.138 4.203 4.340 0.002 0.000 0.212 276 L C 0.128 176.826 176.870 -0.288 0.000 1.103 276 L CA 0.456 55.115 54.840 -0.302 0.000 0.769 276 L CB -0.620 41.183 42.059 -0.426 0.000 0.908 276 L HN 0.273 nan 8.230 nan 0.000 0.438 277 D N 1.151 121.409 120.400 -0.235 0.000 3.306 277 D HA -0.245 4.397 4.640 0.002 0.000 0.194 277 D C 0.677 176.873 176.300 -0.174 0.000 1.231 277 D CA 0.585 54.462 54.000 -0.205 0.000 0.840 277 D CB -0.005 40.646 40.800 -0.248 0.000 0.851 277 D HN 0.185 nan 8.370 nan 0.000 0.406 278 K N -0.508 119.811 120.400 -0.135 0.000 3.578 278 K HA -0.232 4.089 4.320 0.002 0.000 0.268 278 K C 0.446 176.952 176.600 -0.157 0.000 0.986 278 K CA 1.230 57.448 56.287 -0.115 0.000 1.133 278 K CB -1.375 31.065 32.500 -0.099 0.000 1.317 278 K HN 0.592 nan 8.250 nan 0.000 0.517 279 R N 0.918 121.258 120.500 -0.267 0.000 2.389 279 R HA 0.423 4.764 4.340 0.002 0.000 0.295 279 R C 0.332 176.441 176.300 -0.319 0.000 1.075 279 R CA -0.058 55.806 56.100 -0.395 0.000 1.005 279 R CB 0.412 30.224 30.300 -0.814 0.000 0.987 279 R HN 0.095 nan 8.270 nan 0.000 0.452 280 I N 5.755 126.229 120.570 -0.160 0.000 2.355 280 I HA 0.309 4.480 4.170 0.002 0.000 0.288 280 I C -2.052 174.135 176.117 0.117 0.000 0.999 280 I CA -2.328 58.948 61.300 -0.040 0.000 1.163 280 I CB 2.004 40.014 38.000 0.018 0.000 1.316 280 I HN 0.359 nan 8.210 nan 0.000 0.454 281 P HA 0.300 nan 4.420 nan 0.000 0.290 281 P C -0.710 176.697 177.300 0.178 0.000 1.275 281 P CA -0.626 62.649 63.100 0.293 0.000 0.841 281 P CB 1.867 33.755 31.700 0.313 0.000 1.042 282 K N 0.660 121.165 120.400 0.176 0.000 2.355 282 K HA 0.383 4.704 4.320 0.002 0.000 0.198 282 K C 0.639 177.372 176.600 0.221 0.000 1.039 282 K CA 0.019 56.394 56.287 0.146 0.000 1.075 282 K CB 0.850 33.417 32.500 0.112 0.000 0.870 282 K HN 0.490 nan 8.250 nan 0.000 0.540 283 A N 1.679 124.633 122.820 0.225 0.000 2.386 283 A HA 0.708 5.029 4.320 0.002 0.000 0.311 283 A C -1.271 176.482 177.584 0.282 0.000 1.068 283 A CA -0.695 51.481 52.037 0.231 0.000 0.743 283 A CB 1.269 20.372 19.000 0.171 0.000 1.258 283 A HN 0.222 nan 8.150 nan 0.000 0.429 284 I N 1.144 121.811 120.570 0.160 0.000 2.619 284 I HA 0.638 4.810 4.170 0.002 0.000 0.292 284 I C -1.674 174.314 176.117 -0.216 0.000 1.100 284 I CA -0.538 60.808 61.300 0.077 0.000 1.043 284 I CB 1.900 40.029 38.000 0.215 0.000 1.239 284 I HN 0.872 nan 8.210 nan 0.000 0.420 285 H N 4.790 123.787 119.070 -0.122 0.000 2.679 285 H HA 0.529 5.086 4.556 0.002 0.000 0.360 285 H C -1.083 174.167 175.328 -0.131 0.000 1.105 285 H CA -0.458 55.535 56.048 -0.092 0.000 1.196 285 H CB 2.427 32.140 29.762 -0.081 0.000 1.636 285 H HN 0.237 nan 8.280 nan 0.000 0.531 286 V N 4.225 124.148 119.914 0.015 0.000 2.370 286 V HA 0.302 4.424 4.120 0.002 0.000 0.279 286 V C -0.383 175.712 176.094 0.001 0.000 1.029 286 V CA -0.595 61.694 62.300 -0.019 0.000 0.870 286 V CB 1.322 33.136 31.823 -0.016 0.000 0.984 286 V HN 0.498 nan 8.190 nan 0.000 0.451 287 V N 4.205 124.107 119.914 -0.019 0.000 2.513 287 V HA 0.893 5.014 4.120 0.002 0.000 0.299 287 V C 0.224 176.301 176.094 -0.028 0.000 1.035 287 V CA -0.472 61.817 62.300 -0.019 0.000 0.889 287 V CB 1.674 33.480 31.823 -0.029 0.000 0.988 287 V HN 0.969 nan 8.190 nan 0.000 0.440 288 A N 3.793 126.598 122.820 -0.026 0.000 2.422 288 A HA 0.817 5.139 4.320 0.002 0.000 0.302 288 A C -1.088 176.477 177.584 -0.032 0.000 1.041 288 A CA -0.536 51.482 52.037 -0.033 0.000 0.708 288 A CB 1.904 20.886 19.000 -0.030 0.000 1.257 288 A HN 0.626 nan 8.150 nan 0.000 0.414 289 V N 3.258 123.149 119.914 -0.039 0.000 2.333 289 V HA 0.412 4.533 4.120 0.002 0.000 0.274 289 V C 0.951 177.024 176.094 -0.035 0.000 1.028 289 V CA 0.041 62.320 62.300 -0.035 0.000 0.851 289 V CB 1.019 32.819 31.823 -0.038 0.000 1.000 289 V HN 1.095 nan 8.190 nan 0.000 0.456 290 T N 1.296 115.834 114.554 -0.026 0.000 2.766 290 T HA 0.133 4.484 4.350 0.002 0.000 0.295 290 T C 1.304 175.992 174.700 -0.021 0.000 1.024 290 T CA 0.100 62.186 62.100 -0.023 0.000 1.018 290 T CB 0.695 69.552 68.868 -0.017 0.000 1.002 290 T HN 0.822 nan 8.240 nan 0.000 0.532 291 E N 0.828 121.018 120.200 -0.017 0.000 2.130 291 E HA -0.226 4.125 4.350 0.002 0.000 0.196 291 E C 0.624 177.219 176.600 -0.008 0.000 0.998 291 E CA 1.602 57.995 56.400 -0.012 0.000 0.806 291 E CB -0.563 29.132 29.700 -0.008 0.000 0.738 291 E HN 0.862 nan 8.360 nan 0.000 0.459 292 D N 1.476 121.870 120.400 -0.009 0.000 2.538 292 D HA 0.095 4.736 4.640 0.002 0.000 0.234 292 D C 0.312 176.606 176.300 -0.009 0.000 1.191 292 D CA -0.270 53.725 54.000 -0.007 0.000 0.828 292 D CB -0.343 40.452 40.800 -0.007 0.000 0.981 292 D HN 0.272 nan 8.370 nan 0.000 0.490 293 L N -1.135 120.081 121.223 -0.011 0.000 3.737 293 L HA -0.239 4.103 4.340 0.002 0.000 0.418 293 L C -0.477 176.384 176.870 -0.015 0.000 1.216 293 L CA 0.436 55.268 54.840 -0.013 0.000 0.915 293 L CB -1.730 40.322 42.059 -0.010 0.000 1.834 293 L HN 0.215 nan 8.230 nan 0.000 0.943 294 D N 0.180 120.571 120.400 -0.016 0.000 2.277 294 D HA 0.687 5.329 4.640 0.002 0.000 0.250 294 D C 0.084 176.372 176.300 -0.019 0.000 1.032 294 D CA -0.247 53.743 54.000 -0.017 0.000 0.947 294 D CB 1.441 42.232 40.800 -0.015 0.000 1.159 294 D HN 0.124 nan 8.370 nan 0.000 0.460 295 I N 2.202 122.760 120.570 -0.020 0.000 2.382 295 I HA 0.275 4.447 4.170 0.002 0.000 0.286 295 I C -0.642 175.464 176.117 -0.019 0.000 1.002 295 I CA -0.685 60.602 61.300 -0.022 0.000 1.135 295 I CB 1.499 39.484 38.000 -0.025 0.000 1.288 295 I HN -0.014 nan 8.210 nan 0.000 0.448 296 V N 4.772 124.676 119.914 -0.017 0.000 2.769 296 V HA 0.750 4.871 4.120 0.002 0.000 0.312 296 V C -0.179 175.912 176.094 -0.005 0.000 1.058 296 V CA -0.491 61.803 62.300 -0.010 0.000 0.952 296 V CB 2.065 33.882 31.823 -0.009 0.000 1.019 296 V HN 0.842 nan 8.190 nan 0.000 0.445 297 S N 3.148 118.853 115.700 0.008 0.000 2.542 297 S HA 0.752 5.223 4.470 0.002 0.000 0.276 297 S C -1.449 173.182 174.600 0.052 0.000 1.148 297 S CA -1.133 57.085 58.200 0.029 0.000 0.886 297 S CB 2.311 65.531 63.200 0.034 0.000 1.109 297 S HN 0.581 nan 8.310 nan 0.000 0.458 298 R N 0.999 121.531 120.500 0.053 0.000 2.628 298 R HA 0.841 5.183 4.340 0.002 0.000 0.288 298 R C 0.120 176.412 176.300 -0.013 0.000 0.980 298 R CA -0.368 55.750 56.100 0.029 0.000 0.891 298 R CB 1.753 32.057 30.300 0.005 0.000 1.188 298 R HN 1.049 nan 8.270 nan 0.000 0.450 299 G N 0.596 109.334 108.800 -0.103 0.000 2.921 299 G HA2 0.753 4.714 3.960 0.002 0.000 0.291 299 G HA3 0.753 4.714 3.960 0.002 0.000 0.291 299 G C -1.395 173.321 174.900 -0.307 0.000 1.370 299 G CA -0.593 44.250 45.100 -0.428 0.000 0.847 299 G HN 0.395 nan 8.290 nan 0.000 0.532 300 R N -0.911 119.380 120.500 -0.349 0.000 2.633 300 R HA 0.493 4.834 4.340 0.002 0.000 0.255 300 R C -1.713 174.495 176.300 -0.154 0.000 1.106 300 R CA -0.442 55.518 56.100 -0.234 0.000 0.959 300 R CB 1.582 31.746 30.300 -0.228 0.000 1.259 300 R HN 0.598 nan 8.270 nan 0.000 0.453 301 T N 4.186 118.622 114.554 -0.197 0.000 2.797 301 T HA 0.551 4.902 4.350 0.002 0.000 0.279 301 T C -0.957 173.616 174.700 -0.212 0.000 0.991 301 T CA -0.205 61.862 62.100 -0.056 0.000 0.979 301 T CB 0.449 69.302 68.868 -0.025 0.000 0.943 301 T HN 0.235 nan 8.240 nan 0.000 0.444 302 F N 3.504 123.384 119.950 -0.116 0.000 2.470 302 F HA 0.410 4.938 4.527 0.002 0.000 0.329 302 F C -1.194 174.479 175.800 -0.212 0.000 1.072 302 F CA -2.492 55.368 58.000 -0.234 0.000 0.989 302 F CB 1.154 39.855 39.000 -0.499 0.000 1.193 302 F HN 0.333 nan 8.300 nan 0.000 0.481 303 P HA -0.078 nan 4.420 nan 0.000 0.233 303 P C -0.296 177.068 177.300 0.107 0.000 1.167 303 P CA 1.284 64.421 63.100 0.062 0.000 0.770 303 P CB -0.036 31.728 31.700 0.108 0.000 0.837 304 H N -2.212 116.962 119.070 0.174 0.000 2.864 304 H HA 0.594 5.152 4.556 0.002 0.000 0.354 304 H C 0.124 175.519 175.328 0.112 0.000 1.208 304 H CA -1.000 55.119 56.048 0.120 0.000 1.191 304 H CB 0.624 30.442 29.762 0.094 0.000 1.889 304 H HN -0.165 nan 8.280 nan 0.000 0.574 305 G N 0.017 108.948 108.800 0.217 0.000 2.699 305 G HA2 0.366 4.327 3.960 0.002 0.000 0.246 305 G HA3 0.366 4.327 3.960 0.002 0.000 0.246 305 G C -0.236 174.742 174.900 0.131 0.000 1.219 305 G CA -0.619 44.563 45.100 0.137 0.000 0.866 305 G HN 0.549 nan 8.290 nan 0.000 0.572 306 I N 0.619 121.220 120.570 0.052 0.000 2.378 306 I HA 0.266 4.438 4.170 0.002 0.000 0.291 306 I C 0.553 176.713 176.117 0.073 0.000 0.992 306 I CA -0.613 60.683 61.300 -0.008 0.000 1.154 306 I CB 2.022 39.992 38.000 -0.051 0.000 1.315 306 I HN 0.563 nan 8.210 nan 0.000 0.448 307 S N 4.812 120.522 115.700 0.017 0.000 2.672 307 S HA 0.312 4.784 4.470 0.002 0.000 0.276 307 S C 0.879 175.391 174.600 -0.147 0.000 1.207 307 S CA -0.726 57.453 58.200 -0.036 0.000 1.002 307 S CB 1.988 65.153 63.200 -0.057 0.000 0.998 307 S HN 0.732 nan 8.310 nan 0.000 0.542 308 K N 0.381 120.536 120.400 -0.408 0.000 2.097 308 K HA -0.157 4.164 4.320 0.002 0.000 0.206 308 K C 1.587 178.131 176.600 -0.093 0.000 1.049 308 K CA 1.672 57.625 56.287 -0.556 0.000 0.933 308 K CB -0.254 31.874 32.500 -0.620 0.000 0.717 308 K HN 0.697 nan 8.250 nan 0.000 0.442 309 E N -0.313 119.808 120.200 -0.130 0.000 2.077 309 E HA -0.130 4.222 4.350 0.002 0.000 0.193 309 E C 1.909 178.522 176.600 0.022 0.000 0.989 309 E CA 1.823 58.171 56.400 -0.087 0.000 0.800 309 E CB -0.306 29.328 29.700 -0.111 0.000 0.746 309 E HN 0.269 nan 8.360 nan 0.000 0.452 310 T N 0.401 114.955 114.554 0.001 0.000 2.708 310 T HA -0.153 4.198 4.350 0.002 0.000 0.266 310 T C 1.954 176.701 174.700 0.077 0.000 1.037 310 T CA 1.400 63.505 62.100 0.008 0.000 1.146 310 T CB -0.473 68.336 68.868 -0.098 0.000 0.865 310 T HN 0.287 nan 8.240 nan 0.000 0.435 311 A N 0.312 123.209 122.820 0.129 0.000 1.908 311 A HA -0.138 4.184 4.320 0.002 0.000 0.218 311 A C 2.076 179.817 177.584 0.262 0.000 1.181 311 A CA 1.554 53.761 52.037 0.282 0.000 0.627 311 A CB -1.111 18.187 19.000 0.497 0.000 0.818 311 A HN 0.573 nan 8.150 nan 0.000 0.445 312 Y N 1.020 121.384 120.300 0.105 0.000 2.114 312 Y HA -0.252 4.300 4.550 0.002 0.000 0.284 312 Y C 3.262 179.249 175.900 0.145 0.000 1.143 312 Y CA 2.242 60.397 58.100 0.091 0.000 1.135 312 Y CB -0.179 38.206 38.460 -0.124 0.000 0.980 312 Y HN 0.515 nan 8.280 nan 0.000 0.499 313 S N -0.639 115.211 115.700 0.251 0.000 2.371 313 S HA -0.184 4.287 4.470 0.002 0.000 0.224 313 S C 1.891 176.607 174.600 0.193 0.000 1.029 313 S CA 1.270 59.588 58.200 0.197 0.000 0.978 313 S CB -0.392 62.889 63.200 0.134 0.000 0.833 313 S HN 0.406 nan 8.310 nan 0.000 0.466 314 E N 2.562 122.879 120.200 0.195 0.000 2.110 314 E HA -0.124 4.227 4.350 0.002 0.000 0.193 314 E C 2.170 178.873 176.600 0.171 0.000 0.988 314 E CA 1.641 58.164 56.400 0.206 0.000 0.804 314 E CB -0.637 29.223 29.700 0.267 0.000 0.745 314 E HN 0.729 nan 8.360 nan 0.000 0.458 315 S N -0.835 114.968 115.700 0.172 0.000 2.399 315 S HA -0.127 4.344 4.470 0.002 0.000 0.231 315 S C 2.069 176.730 174.600 0.103 0.000 1.022 315 S CA 1.227 59.499 58.200 0.120 0.000 0.983 315 S CB -0.574 62.694 63.200 0.112 0.000 0.803 315 S HN 0.130 nan 8.310 nan 0.000 0.480 316 V N 2.040 122.047 119.914 0.154 0.000 2.427 316 V HA -0.110 4.012 4.120 0.002 0.000 0.248 316 V C 2.658 178.805 176.094 0.088 0.000 1.051 316 V CA 1.938 64.314 62.300 0.126 0.000 1.048 316 V CB -0.686 31.255 31.823 0.196 0.000 0.666 316 V HN 0.501 nan 8.190 nan 0.000 0.456 317 K N 0.124 120.583 120.400 0.098 0.000 2.025 317 K HA -0.059 4.262 4.320 0.002 0.000 0.207 317 K C 2.085 178.716 176.600 0.051 0.000 1.049 317 K CA 1.291 57.623 56.287 0.074 0.000 0.933 317 K CB -0.318 32.233 32.500 0.084 0.000 0.714 317 K HN 0.343 nan 8.250 nan 0.000 0.438 318 L N 0.851 122.104 121.223 0.050 0.000 2.131 318 L HA -0.164 4.177 4.340 0.002 0.000 0.210 318 L C 2.383 179.263 176.870 0.016 0.000 1.092 318 L CA 0.403 55.258 54.840 0.026 0.000 0.759 318 L CB -0.409 41.661 42.059 0.018 0.000 0.903 318 L HN 0.174 nan 8.230 nan 0.000 0.435 319 L N -0.364 120.869 121.223 0.017 0.000 2.109 319 L HA -0.164 4.178 4.340 0.002 0.000 0.207 319 L C 2.457 179.331 176.870 0.006 0.000 1.086 319 L CA 1.632 56.473 54.840 0.002 0.000 0.760 319 L CB -0.459 41.593 42.059 -0.012 0.000 0.910 319 L HN 0.217 nan 8.230 nan 0.000 0.437 320 Q N -0.566 119.245 119.800 0.018 0.000 2.172 320 Q HA -0.219 4.122 4.340 0.002 0.000 0.200 320 Q C 2.172 178.181 176.000 0.014 0.000 0.964 320 Q CA 1.533 57.347 55.803 0.019 0.000 0.855 320 Q CB -0.125 28.630 28.738 0.030 0.000 0.918 320 Q HN 0.505 nan 8.270 nan 0.000 0.444 321 K N 1.092 121.501 120.400 0.014 0.000 2.025 321 K HA -0.127 4.195 4.320 0.002 0.000 0.207 321 K C 1.953 178.556 176.600 0.005 0.000 1.049 321 K CA 0.961 57.254 56.287 0.010 0.000 0.933 321 K CB -0.023 32.482 32.500 0.008 0.000 0.714 321 K HN 0.118 nan 8.250 nan 0.000 0.438 322 I N 1.226 121.798 120.570 0.004 0.000 2.163 322 I HA -0.344 3.827 4.170 0.002 0.000 0.243 322 I C 2.198 178.315 176.117 -0.001 0.000 1.085 322 I CA 1.322 62.622 61.300 -0.000 0.000 1.347 322 I CB -0.267 37.731 38.000 -0.004 0.000 1.044 322 I HN 0.217 nan 8.210 nan 0.000 0.408 323 L N 0.155 121.378 121.223 -0.000 0.000 2.046 323 L HA -0.235 4.107 4.340 0.002 0.000 0.208 323 L C 2.559 179.430 176.870 0.002 0.000 1.077 323 L CA 1.539 56.379 54.840 0.000 0.000 0.747 323 L CB -0.638 41.422 42.059 0.002 0.000 0.896 323 L HN 0.312 nan 8.230 nan 0.000 0.432 324 E N 0.380 120.583 120.200 0.005 0.000 2.338 324 E HA -0.184 4.167 4.350 0.002 0.000 0.197 324 E C 1.036 177.638 176.600 0.003 0.000 1.007 324 E CA 0.800 57.203 56.400 0.005 0.000 0.849 324 E CB 0.269 29.974 29.700 0.007 0.000 0.774 324 E HN 0.518 nan 8.360 nan 0.000 0.506 325 E N 0.111 120.312 120.200 0.002 0.000 2.558 325 E HA 0.092 4.444 4.350 0.002 0.000 0.205 325 E C -0.788 175.811 176.600 -0.002 0.000 1.006 325 E CA -0.108 56.292 56.400 0.000 0.000 0.961 325 E CB 0.757 30.457 29.700 0.000 0.000 1.044 325 E HN 0.021 nan 8.360 nan 0.000 0.465 326 D N 0.401 120.799 120.400 -0.002 0.000 2.688 326 D HA 0.034 4.675 4.640 0.002 0.000 0.210 326 D C 0.186 176.484 176.300 -0.004 0.000 1.333 326 D CA -0.046 53.952 54.000 -0.004 0.000 0.920 326 D CB 1.228 42.025 40.800 -0.005 0.000 1.554 326 D HN -0.085 nan 8.370 nan 0.000 0.579 327 E N 1.367 121.565 120.200 -0.003 0.000 2.152 327 E HA -0.024 4.327 4.350 0.002 0.000 0.192 327 E C 0.509 177.106 176.600 -0.004 0.000 0.983 327 E CA 0.425 56.823 56.400 -0.003 0.000 0.818 327 E CB 0.444 30.142 29.700 -0.002 0.000 0.758 327 E HN 0.228 nan 8.360 nan 0.000 0.467 328 R N 1.686 122.183 120.500 -0.006 0.000 2.861 328 R HA 0.052 4.394 4.340 0.002 0.000 0.268 328 R C 0.318 176.612 176.300 -0.009 0.000 1.027 328 R CA 0.438 56.533 56.100 -0.007 0.000 1.163 328 R CB 0.377 30.671 30.300 -0.009 0.000 1.060 328 R HN -0.040 nan 8.270 nan 0.000 0.483 329 K N 0.916 121.310 120.400 -0.010 0.000 2.102 329 K HA 0.313 4.635 4.320 0.002 0.000 0.244 329 K C -0.034 176.553 176.600 -0.021 0.000 1.021 329 K CA -0.313 55.966 56.287 -0.013 0.000 0.913 329 K CB 0.643 33.137 32.500 -0.011 0.000 1.062 329 K HN 0.353 nan 8.250 nan 0.000 0.485 330 I N 1.533 122.086 120.570 -0.030 0.000 2.354 330 I HA 0.230 4.401 4.170 0.002 0.000 0.292 330 I C 1.213 177.292 176.117 -0.064 0.000 0.989 330 I CA -0.340 60.934 61.300 -0.044 0.000 1.188 330 I CB 1.711 39.682 38.000 -0.049 0.000 1.342 330 I HN 0.658 nan 8.210 nan 0.000 0.457 331 R N 5.176 125.637 120.500 -0.065 0.000 2.146 331 R HA 0.273 4.614 4.340 0.002 0.000 0.206 331 R C 0.088 176.316 176.300 -0.120 0.000 1.049 331 R CA 0.466 56.519 56.100 -0.078 0.000 1.029 331 R CB 0.575 30.846 30.300 -0.048 0.000 0.949 331 R HN 0.567 nan 8.270 nan 0.000 0.471 332 R N 0.233 120.670 120.500 -0.106 0.000 2.564 332 R HA 0.359 4.701 4.340 0.002 0.000 0.284 332 R C -1.655 174.586 176.300 -0.097 0.000 1.031 332 R CA -0.798 55.231 56.100 -0.118 0.000 0.904 332 R CB 2.212 32.464 30.300 -0.079 0.000 1.199 332 R HN -0.001 nan 8.270 nan 0.000 0.443 333 I N 0.778 121.284 120.570 -0.106 0.000 2.646 333 I HA 0.806 4.977 4.170 0.002 0.000 0.299 333 I C -0.388 175.706 176.117 -0.039 0.000 1.036 333 I CA -0.166 61.093 61.300 -0.067 0.000 1.074 333 I CB 2.262 40.222 38.000 -0.066 0.000 1.258 333 I HN 0.762 nan 8.210 nan 0.000 0.430 334 G N 5.012 113.791 108.800 -0.035 0.000 2.548 334 G HA2 0.637 4.598 3.960 0.002 0.000 0.301 334 G HA3 0.637 4.598 3.960 0.002 0.000 0.301 334 G C -1.814 173.052 174.900 -0.056 0.000 1.349 334 G CA -0.045 45.038 45.100 -0.028 0.000 0.792 334 G HN 1.136 nan 8.290 nan 0.000 0.481 335 V N -2.638 117.225 119.914 -0.084 0.000 3.078 335 V HA 0.950 5.072 4.120 0.002 0.000 0.311 335 V C -0.669 175.266 176.094 -0.265 0.000 1.138 335 V CA -1.250 60.929 62.300 -0.202 0.000 1.007 335 V CB 2.072 33.711 31.823 -0.308 0.000 1.045 335 V HN 1.052 nan 8.190 nan 0.000 0.432 336 R N 1.625 121.907 120.500 -0.364 0.000 2.538 336 R HA 0.674 5.016 4.340 0.002 0.000 0.292 336 R C -2.262 173.833 176.300 -0.342 0.000 1.008 336 R CA -0.523 55.421 56.100 -0.259 0.000 0.896 336 R CB 1.862 32.102 30.300 -0.101 0.000 1.187 336 R HN 0.725 nan 8.270 nan 0.000 0.440 337 F N 2.329 122.338 119.950 0.099 0.000 2.444 337 F HA 0.465 4.993 4.527 0.002 0.000 0.342 337 F C 0.384 176.214 175.800 0.051 0.000 1.121 337 F CA -0.206 57.860 58.000 0.110 0.000 0.997 337 F CB 2.140 41.190 39.000 0.084 0.000 1.130 337 F HN 0.547 nan 8.300 nan 0.000 0.454 338 S N 0.852 116.638 115.700 0.143 0.000 2.732 338 S HA 0.662 5.134 4.470 0.002 0.000 0.293 338 S C -0.906 173.560 174.600 -0.224 0.000 1.159 338 S CA -1.316 56.748 58.200 -0.227 0.000 0.847 338 S CB 1.795 64.915 63.200 -0.133 0.000 1.169 338 S HN 0.584 nan 8.310 nan 0.000 0.501 339 K N 0.329 120.511 120.400 -0.363 0.000 3.372 339 K HA -0.122 4.199 4.320 0.002 0.000 0.272 339 K C -1.221 175.358 176.600 -0.035 0.000 1.037 339 K CA 0.198 56.388 56.287 -0.161 0.000 0.777 339 K CB -1.915 30.574 32.500 -0.018 0.000 1.347 339 K HN 0.435 nan 8.250 nan 0.000 0.460 340 F N 1.007 120.982 119.950 0.042 0.000 2.518 340 F HA 0.166 4.695 4.527 0.003 0.000 0.359 340 F C 1.776 177.591 175.800 0.025 0.000 1.118 340 F CA -0.839 57.175 58.000 0.024 0.000 1.287 340 F CB 0.186 39.192 39.000 0.010 0.000 1.132 340 F HN 0.064 nan 8.300 nan 0.000 0.587 341 I N 1.604 122.310 120.570 0.228 0.000 2.938 341 I HA 0.463 4.635 4.170 0.002 0.000 0.285 341 I C 0.432 176.616 176.117 0.111 0.000 1.182 341 I CA 0.568 61.947 61.300 0.133 0.000 1.388 341 I CB 0.604 38.664 38.000 0.100 0.000 1.390 341 I HN 0.803 nan 8.210 nan 0.000 0.600 342 E N 0.000 120.249 120.200 0.082 0.000 2.725 342 E HA 0.000 4.351 4.350 0.002 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440