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 2v4q_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 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 I N 4.939 125.591 120.570 0.137 0.000 2.447 2 I HA 0.554 4.724 4.170 0.002 0.000 0.287 2 I C -0.958 175.274 176.117 0.191 0.000 1.023 2 I CA -0.975 60.463 61.300 0.229 0.000 1.083 2 I CB 2.058 40.209 38.000 0.251 0.000 1.245 2 I HN 0.389 nan 8.210 nan 0.000 0.434 3 V N 7.019 127.055 119.914 0.203 0.000 2.459 3 V HA 0.458 4.579 4.120 0.002 0.000 0.295 3 V C -0.328 175.892 176.094 0.210 0.000 1.029 3 V CA -0.660 61.764 62.300 0.206 0.000 0.874 3 V CB 2.262 34.222 31.823 0.227 0.000 0.985 3 V HN 0.498 nan 8.190 nan 0.000 0.438 4 L N 5.172 126.519 121.223 0.206 0.000 2.333 4 L HA 0.680 5.021 4.340 0.002 0.000 0.280 4 L C -1.319 175.675 176.870 0.206 0.000 1.004 4 L CA -0.464 54.472 54.840 0.160 0.000 0.820 4 L CB 1.448 43.554 42.059 0.078 0.000 1.247 4 L HN 0.655 nan 8.230 nan 0.000 0.416 5 F N 6.044 125.986 119.950 -0.014 0.000 2.449 5 F HA 0.660 5.189 4.527 0.003 0.000 0.342 5 F C -1.281 174.414 175.800 -0.175 0.000 1.127 5 F CA -0.621 57.285 58.000 -0.157 0.000 0.975 5 F CB 1.463 40.359 39.000 -0.172 0.000 1.146 5 F HN 0.124 nan 8.300 nan 0.000 0.444 6 V N 5.802 125.215 119.914 -0.836 0.000 2.459 6 V HA 0.383 4.503 4.120 0.002 0.000 0.295 6 V C -0.927 174.565 176.094 -1.004 0.000 1.029 6 V CA -0.683 61.212 62.300 -0.675 0.000 0.874 6 V CB 1.614 33.268 31.823 -0.281 0.000 0.985 6 V HN 0.741 nan 8.190 nan 0.000 0.438 7 D N 4.171 124.154 120.400 -0.694 0.000 2.686 7 D HA 0.299 4.940 4.640 0.002 0.000 0.249 7 D C -0.996 175.171 176.300 -0.220 0.000 1.260 7 D CA -0.419 53.204 54.000 -0.628 0.000 0.910 7 D CB 1.394 41.896 40.800 -0.496 0.000 1.323 7 D HN 0.175 nan 8.370 nan 0.000 0.561 8 F N 1.782 121.517 119.950 -0.358 0.000 2.529 8 F HA 0.182 4.710 4.527 0.002 0.000 0.365 8 F C 1.183 176.877 175.800 -0.176 0.000 1.102 8 F CA -0.705 57.112 58.000 -0.305 0.000 1.271 8 F CB 0.031 38.709 39.000 -0.537 0.000 1.120 8 F HN 0.138 nan 8.300 nan 0.000 0.579 9 D N 2.989 123.409 120.400 0.034 0.000 2.390 9 D HA 0.022 4.663 4.640 0.002 0.000 0.249 9 D C 0.540 176.663 176.300 -0.295 0.000 1.144 9 D CA -0.005 53.989 54.000 -0.011 0.000 0.880 9 D CB 0.084 40.918 40.800 0.058 0.000 1.182 9 D HN 0.643 nan 8.370 nan 0.000 0.451 10 Y N 0.210 120.568 120.300 0.096 0.000 2.935 10 Y HA -0.373 4.177 4.550 0.001 0.000 0.218 10 Y C 0.953 176.903 175.900 0.082 0.000 1.121 10 Y CA -0.362 57.717 58.100 -0.035 0.000 1.022 10 Y CB -2.489 35.847 38.460 -0.206 0.000 1.179 10 Y HN 0.285 nan 8.280 nan 0.000 0.541 11 F N 1.045 120.926 119.950 -0.116 0.000 2.077 11 F HA -0.423 4.105 4.527 0.002 0.000 0.292 11 F C 2.221 178.035 175.800 0.022 0.000 1.120 11 F CA 2.376 60.361 58.000 -0.025 0.000 1.246 11 F CB -1.068 38.003 39.000 0.117 0.000 0.941 11 F HN 0.351 nan 8.300 nan 0.000 0.514 12 Y N 0.022 120.045 120.300 -0.461 0.000 2.128 12 Y HA -0.161 4.390 4.550 0.002 0.000 0.284 12 Y C 2.687 178.271 175.900 -0.527 0.000 1.154 12 Y CA 1.025 58.554 58.100 -0.952 0.000 1.149 12 Y CB -1.821 36.133 38.460 -0.843 0.000 0.976 12 Y HN 0.195 nan 8.280 nan 0.000 0.505 13 A N -0.343 122.478 122.820 0.003 0.000 1.930 13 A HA -0.238 4.083 4.320 0.002 0.000 0.217 13 A C 2.288 179.973 177.584 0.167 0.000 1.175 13 A CA 1.644 53.741 52.037 0.100 0.000 0.627 13 A CB -0.832 18.257 19.000 0.149 0.000 0.815 13 A HN 0.535 nan 8.150 nan 0.000 0.443 14 Q N -0.269 119.636 119.800 0.176 0.000 2.170 14 Q HA -0.123 4.218 4.340 0.002 0.000 0.203 14 Q C 1.905 177.900 176.000 -0.007 0.000 0.976 14 Q CA 1.714 57.546 55.803 0.049 0.000 0.858 14 Q CB -0.163 28.322 28.738 -0.421 0.000 0.907 14 Q HN 0.442 nan 8.270 nan 0.000 0.433 15 V N 1.190 121.033 119.914 -0.118 0.000 2.358 15 V HA -0.209 3.912 4.120 0.002 0.000 0.246 15 V C 2.175 178.281 176.094 0.021 0.000 1.047 15 V CA 1.721 63.964 62.300 -0.094 0.000 1.035 15 V CB -0.441 31.252 31.823 -0.218 0.000 0.658 15 V HN 0.352 nan 8.190 nan 0.000 0.452 16 E N 0.026 120.255 120.200 0.048 0.000 2.118 16 E HA -0.245 4.106 4.350 0.002 0.000 0.195 16 E C 2.182 178.822 176.600 0.067 0.000 0.992 16 E CA 1.262 57.715 56.400 0.088 0.000 0.804 16 E CB -0.136 29.621 29.700 0.095 0.000 0.741 16 E HN 0.691 nan 8.360 nan 0.000 0.458 17 E N 0.199 120.443 120.200 0.074 0.000 2.047 17 E HA -0.113 4.238 4.350 0.002 0.000 0.191 17 E C 2.226 178.859 176.600 0.056 0.000 0.987 17 E CA 0.868 57.314 56.400 0.078 0.000 0.799 17 E CB 0.078 29.853 29.700 0.126 0.000 0.752 17 E HN 0.000 nan 8.360 nan 0.000 0.449 18 V N 1.048 120.988 119.914 0.045 0.000 2.392 18 V HA -0.225 3.896 4.120 0.002 0.000 0.249 18 V C 1.970 178.079 176.094 0.026 0.000 1.059 18 V CA 1.239 63.556 62.300 0.029 0.000 1.051 18 V CB -0.193 31.640 31.823 0.016 0.000 0.658 18 V HN 0.225 nan 8.190 nan 0.000 0.455 19 L N -0.105 121.135 121.223 0.029 0.000 2.599 19 L HA 0.179 4.520 4.340 0.002 0.000 0.230 19 L C 0.956 177.841 176.870 0.025 0.000 1.141 19 L CA 1.137 55.991 54.840 0.024 0.000 0.877 19 L CB -0.623 41.450 42.059 0.024 0.000 1.009 19 L HN 0.487 nan 8.230 nan 0.000 0.447 20 N N -1.425 117.294 118.700 0.031 0.000 3.029 20 N HA 0.087 4.828 4.740 0.002 0.000 0.198 20 N C -2.283 173.247 175.510 0.033 0.000 1.444 20 N CA -0.578 52.490 53.050 0.030 0.000 0.784 20 N CB 0.905 39.411 38.487 0.032 0.000 1.539 20 N HN -0.214 nan 8.380 nan 0.000 0.582 21 P HA -0.194 nan 4.420 nan 0.000 0.221 21 P C 1.324 178.643 177.300 0.032 0.000 1.141 21 P CA 1.286 64.406 63.100 0.033 0.000 0.794 21 P CB 0.127 31.843 31.700 0.027 0.000 0.764 22 S N -1.536 114.180 115.700 0.028 0.000 2.507 22 S HA -0.067 4.404 4.470 0.002 0.000 0.235 22 S C 1.710 176.326 174.600 0.026 0.000 0.988 22 S CA 0.731 58.946 58.200 0.025 0.000 0.944 22 S CB -1.351 61.861 63.200 0.022 0.000 0.762 22 S HN 0.155 nan 8.310 nan 0.000 0.526 23 L N 0.208 121.450 121.223 0.031 0.000 2.240 23 L HA 0.106 4.447 4.340 0.002 0.000 0.211 23 L C 0.780 177.669 176.870 0.032 0.000 1.106 23 L CA 0.328 55.186 54.840 0.029 0.000 0.793 23 L CB -0.468 41.613 42.059 0.036 0.000 0.927 23 L HN 0.125 nan 8.230 nan 0.000 0.446 24 K N 1.537 121.963 120.400 0.043 0.000 2.473 24 K HA 0.009 4.330 4.320 0.002 0.000 0.277 24 K C 1.087 177.708 176.600 0.034 0.000 1.052 24 K CA 1.089 57.405 56.287 0.049 0.000 1.114 24 K CB 0.096 32.627 32.500 0.051 0.000 0.869 24 K HN 0.380 nan 8.250 nan 0.000 0.481 25 G N 3.045 111.862 108.800 0.029 0.000 2.279 25 G HA2 -0.267 3.694 3.960 0.002 0.000 0.223 25 G HA3 -0.267 3.694 3.960 0.002 0.000 0.223 25 G C 0.028 174.938 174.900 0.016 0.000 1.015 25 G CA -0.120 44.993 45.100 0.022 0.000 0.621 25 G HN 0.511 nan 8.290 nan 0.000 0.506 26 K N 2.035 122.439 120.400 0.008 0.000 2.090 26 K HA 0.510 4.831 4.320 0.002 0.000 0.250 26 K C -2.523 174.064 176.600 -0.022 0.000 1.004 26 K CA -1.595 54.691 56.287 -0.001 0.000 0.919 26 K CB 1.491 33.987 32.500 -0.006 0.000 1.045 26 K HN 0.116 nan 8.250 nan 0.000 0.471 27 P HA 0.099 nan 4.420 nan 0.000 0.282 27 P C -0.842 176.384 177.300 -0.124 0.000 1.262 27 P CA -0.272 62.793 63.100 -0.059 0.000 0.773 27 P CB 0.871 32.557 31.700 -0.023 0.000 0.879 28 V N 4.769 124.603 119.914 -0.133 0.000 2.495 28 V HA 0.328 4.449 4.120 0.002 0.000 0.298 28 V C 0.209 176.205 176.094 -0.162 0.000 1.031 28 V CA -0.723 61.493 62.300 -0.140 0.000 0.871 28 V CB 2.233 34.020 31.823 -0.060 0.000 0.988 28 V HN 0.266 nan 8.190 nan 0.000 0.432 29 V N 5.273 125.056 119.914 -0.217 0.000 2.376 29 V HA 0.360 4.481 4.120 0.002 0.000 0.287 29 V C -0.103 175.978 176.094 -0.022 0.000 1.015 29 V CA -0.659 61.549 62.300 -0.152 0.000 0.834 29 V CB 1.762 33.431 31.823 -0.257 0.000 1.001 29 V HN 0.621 nan 8.190 nan 0.000 0.428 30 V N 4.372 124.296 119.914 0.017 0.000 2.488 30 V HA 0.289 4.409 4.120 0.002 0.000 0.277 30 V C 0.301 176.426 176.094 0.052 0.000 1.046 30 V CA -0.032 62.316 62.300 0.080 0.000 0.986 30 V CB 0.805 32.698 31.823 0.116 0.000 0.989 30 V HN 1.014 nan 8.190 nan 0.000 0.475 31 C N 4.286 123.599 119.300 0.023 0.000 2.595 31 C HA 0.759 5.220 4.460 0.002 0.000 0.338 31 C C 0.082 174.966 174.990 -0.177 0.000 1.219 31 C CA -0.824 58.085 59.018 -0.182 0.000 1.811 31 C CB 1.752 29.155 27.740 -0.561 0.000 2.313 31 C HN 0.563 nan 8.230 nan 0.000 0.499 32 V N 1.868 121.624 119.914 -0.265 0.000 2.340 32 V HA 0.291 4.411 4.120 0.002 0.000 0.277 32 V C -0.949 175.030 176.094 -0.192 0.000 1.017 32 V CA -0.064 62.169 62.300 -0.112 0.000 0.820 32 V CB -0.057 31.747 31.823 -0.033 0.000 1.028 32 V HN 0.697 nan 8.190 nan 0.000 0.436 33 F N 3.117 123.064 119.950 -0.006 0.000 2.438 33 F HA 0.183 4.711 4.527 0.002 0.000 0.360 33 F C 1.906 177.663 175.800 -0.072 0.000 1.118 33 F CA 0.212 58.179 58.000 -0.054 0.000 1.164 33 F CB 1.425 40.399 39.000 -0.043 0.000 1.131 33 F HN 0.599 nan 8.300 nan 0.000 0.527 34 S N 2.035 117.749 115.700 0.024 0.000 2.399 34 S HA 0.017 4.487 4.470 0.002 0.000 0.231 34 S C 1.811 176.398 174.600 -0.021 0.000 1.022 34 S CA 0.692 58.872 58.200 -0.032 0.000 0.983 34 S CB -0.559 62.571 63.200 -0.115 0.000 0.803 34 S HN 1.278 nan 8.310 nan 0.000 0.480 35 G N 1.205 109.987 108.800 -0.031 0.000 2.141 35 G HA2 -0.244 3.717 3.960 0.002 0.000 0.242 35 G HA3 -0.244 3.717 3.960 0.002 0.000 0.242 35 G C 0.845 175.721 174.900 -0.041 0.000 0.982 35 G CA 0.291 45.380 45.100 -0.019 0.000 0.662 35 G HN 0.510 nan 8.290 nan 0.000 0.527 36 R N -0.910 119.505 120.500 -0.143 0.000 2.119 36 R HA 0.347 4.688 4.340 0.002 0.000 0.222 36 R C 0.963 177.316 176.300 0.088 0.000 1.088 36 R CA 1.694 57.752 56.100 -0.070 0.000 0.984 36 R CB -0.025 30.191 30.300 -0.141 0.000 0.884 36 R HN 0.905 nan 8.270 nan 0.000 0.447 37 F N -2.576 117.397 119.950 0.037 0.000 2.807 37 F HA 0.246 4.774 4.527 0.001 0.000 0.316 37 F C -0.979 174.839 175.800 0.031 0.000 1.162 37 F CA -1.692 56.324 58.000 0.025 0.000 0.910 37 F CB 0.792 39.803 39.000 0.017 0.000 1.314 37 F HN -0.300 nan 8.300 nan 0.000 0.454 38 E N 1.643 122.029 120.200 0.310 0.000 2.734 38 E HA 0.046 4.397 4.350 0.002 0.000 0.235 38 E C -0.578 176.169 176.600 0.246 0.000 1.107 38 E CA 1.445 57.952 56.400 0.178 0.000 0.951 38 E CB -0.528 29.243 29.700 0.119 0.000 0.955 38 E HN 0.670 nan 8.360 nan 0.000 0.515 39 D N 1.819 122.311 120.400 0.153 0.000 3.026 39 D HA -0.146 4.495 4.640 0.002 0.000 0.205 39 D C -0.552 175.789 176.300 0.069 0.000 1.028 39 D CA 1.062 55.199 54.000 0.229 0.000 0.991 39 D CB -1.496 39.409 40.800 0.175 0.000 1.067 39 D HN 0.512 nan 8.370 nan 0.000 0.439 40 S N -0.036 115.467 115.700 -0.328 0.000 2.549 40 S HA 0.605 5.076 4.470 0.002 0.000 0.279 40 S C 0.830 175.249 174.600 -0.302 0.000 1.321 40 S CA 0.730 58.442 58.200 -0.813 0.000 1.054 40 S CB 2.350 64.557 63.200 -1.655 0.000 0.899 40 S HN 0.794 nan 8.310 nan 0.000 0.497 41 G N 0.933 109.587 108.800 -0.244 0.000 2.339 41 G HA2 0.562 4.523 3.960 0.002 0.000 0.275 41 G HA3 0.562 4.523 3.960 0.002 0.000 0.275 41 G C -1.074 173.728 174.900 -0.164 0.000 1.323 41 G CA -0.288 44.695 45.100 -0.195 0.000 0.927 41 G HN 1.628 nan 8.290 nan 0.000 0.486 42 A N -1.517 121.198 122.820 -0.175 0.000 2.532 42 A HA 0.859 5.180 4.320 0.002 0.000 0.290 42 A C -0.717 176.789 177.584 -0.131 0.000 1.143 42 A CA -0.322 51.643 52.037 -0.119 0.000 0.728 42 A CB 1.688 20.644 19.000 -0.073 0.000 1.317 42 A HN 1.760 nan 8.150 nan 0.000 0.414 43 V N 1.865 121.734 119.914 -0.074 0.000 2.432 43 V HA 0.403 4.524 4.120 0.002 0.000 0.271 43 V C 1.430 177.497 176.094 -0.046 0.000 1.046 43 V CA 0.558 62.828 62.300 -0.051 0.000 0.945 43 V CB 0.466 32.279 31.823 -0.017 0.000 0.992 43 V HN 1.203 nan 8.190 nan 0.000 0.471 44 A N 4.509 127.312 122.820 -0.028 0.000 1.841 44 A HA 0.099 4.420 4.320 0.002 0.000 0.214 44 A C 1.169 178.701 177.584 -0.086 0.000 1.195 44 A CA 1.951 53.979 52.037 -0.015 0.000 0.611 44 A CB -0.010 19.050 19.000 0.100 0.000 0.835 44 A HN 0.760 nan 8.150 nan 0.000 0.443 45 T N -4.112 110.397 114.554 -0.075 0.000 2.700 45 T HA 0.556 4.907 4.350 0.002 0.000 0.307 45 T C -1.850 172.802 174.700 -0.079 0.000 1.580 45 T CA 0.155 62.189 62.100 -0.110 0.000 0.992 45 T CB 1.192 69.950 68.868 -0.182 0.000 1.577 45 T HN 1.396 nan 8.240 nan 0.000 0.496 46 A N 2.087 124.840 122.820 -0.111 0.000 2.594 46 A HA 0.746 5.066 4.320 0.002 0.000 0.295 46 A C -0.639 176.804 177.584 -0.235 0.000 1.071 46 A CA -0.817 51.141 52.037 -0.132 0.000 0.685 46 A CB 1.292 20.218 19.000 -0.123 0.000 1.285 46 A HN 1.027 nan 8.150 nan 0.000 0.405 47 N N 0.115 118.641 118.700 -0.290 0.000 2.354 47 N HA 0.164 4.905 4.740 0.002 0.000 0.246 47 N C 0.405 175.559 175.510 -0.593 0.000 1.285 47 N CA 0.160 52.805 53.050 -0.675 0.000 0.925 47 N CB -0.146 37.955 38.487 -0.644 0.000 1.174 47 N HN 0.606 nan 8.380 nan 0.000 0.478 48 Y N -0.878 119.087 120.300 -0.559 0.000 2.207 48 Y HA -0.170 4.381 4.550 0.001 0.000 0.287 48 Y C 2.040 177.813 175.900 -0.212 0.000 1.156 48 Y CA 1.576 59.500 58.100 -0.293 0.000 1.182 48 Y CB -0.215 38.100 38.460 -0.242 0.000 0.979 48 Y HN 0.594 nan 8.280 nan 0.000 0.521 49 E N -0.013 120.148 120.200 -0.065 0.000 2.147 49 E HA -0.267 4.084 4.350 0.002 0.000 0.199 49 E C 2.245 178.880 176.600 0.058 0.000 1.005 49 E CA 1.610 58.007 56.400 -0.005 0.000 0.810 49 E CB -0.335 29.367 29.700 0.004 0.000 0.736 49 E HN 0.486 nan 8.360 nan 0.000 0.460 50 A N -0.001 122.821 122.820 0.003 0.000 1.984 50 A HA 0.013 4.334 4.320 0.002 0.000 0.214 50 A C 1.900 179.507 177.584 0.039 0.000 1.173 50 A CA 0.419 52.502 52.037 0.078 0.000 0.673 50 A CB 0.004 18.988 19.000 -0.027 0.000 0.830 50 A HN -0.006 nan 8.150 nan 0.000 0.453 51 R N 0.459 120.913 120.500 -0.077 0.000 2.120 51 R HA -0.093 4.248 4.340 0.002 0.000 0.234 51 R C 1.554 177.811 176.300 -0.072 0.000 1.123 51 R CA 1.372 57.423 56.100 -0.081 0.000 0.975 51 R CB -0.320 29.883 30.300 -0.162 0.000 0.866 51 R HN 0.502 nan 8.270 nan 0.000 0.446 52 K N -0.377 119.920 120.400 -0.172 0.000 2.442 52 K HA -0.084 4.237 4.320 0.002 0.000 0.198 52 K C 0.743 177.081 176.600 -0.436 0.000 1.044 52 K CA 0.868 56.949 56.287 -0.344 0.000 0.948 52 K CB 0.057 32.237 32.500 -0.533 0.000 0.762 52 K HN 0.095 nan 8.250 nan 0.000 0.472 53 F N -0.556 119.394 119.950 -0.000 0.000 2.639 53 F HA 0.252 4.780 4.527 0.002 0.000 0.302 53 F C 1.302 177.103 175.800 0.002 0.000 1.097 53 F CA -0.091 57.910 58.000 0.001 0.000 1.294 53 F CB 0.940 39.940 39.000 -0.000 0.000 1.027 53 F HN 0.094 nan 8.300 nan 0.000 0.550 54 G N -0.116 108.752 108.800 0.112 0.000 2.176 54 G HA2 -0.240 3.721 3.960 0.002 0.000 0.232 54 G HA3 -0.240 3.721 3.960 0.002 0.000 0.232 54 G C -0.027 174.908 174.900 0.059 0.000 0.986 54 G CA -0.045 45.100 45.100 0.074 0.000 0.643 54 G HN 0.091 nan 8.290 nan 0.000 0.522 55 V N 3.542 123.497 119.914 0.069 0.000 2.356 55 V HA 0.474 4.595 4.120 0.002 0.000 0.258 55 V C 0.825 176.916 176.094 -0.005 0.000 1.065 55 V CA 0.622 62.948 62.300 0.043 0.000 0.935 55 V CB 0.560 32.419 31.823 0.059 0.000 1.061 55 V HN 0.653 nan 8.190 nan 0.000 0.484 56 K N 4.033 124.425 120.400 -0.013 0.000 2.246 56 K HA 0.919 5.240 4.320 0.002 0.000 0.239 56 K C -0.245 176.330 176.600 -0.042 0.000 1.089 56 K CA -0.924 55.337 56.287 -0.042 0.000 0.892 56 K CB 1.692 34.171 32.500 -0.035 0.000 1.334 56 K HN 0.379 nan 8.250 nan 0.000 0.507 57 A N -0.452 122.334 122.820 -0.057 0.000 2.409 57 A HA 0.515 4.836 4.320 0.002 0.000 0.262 57 A C 0.902 178.461 177.584 -0.041 0.000 1.113 57 A CA 0.592 52.594 52.037 -0.058 0.000 0.790 57 A CB -0.566 18.386 19.000 -0.081 0.000 1.046 57 A HN 1.100 nan 8.150 nan 0.000 0.496 58 G N 1.554 110.332 108.800 -0.036 0.000 2.436 58 G HA2 -0.185 3.776 3.960 0.002 0.000 0.204 58 G HA3 -0.185 3.776 3.960 0.002 0.000 0.204 58 G C 0.506 175.393 174.900 -0.021 0.000 1.026 58 G CA -0.037 45.046 45.100 -0.028 0.000 0.658 58 G HN 1.751 nan 8.290 nan 0.000 0.499 59 I N 0.753 121.314 120.570 -0.014 0.000 2.938 59 I HA 0.596 4.766 4.170 0.002 0.000 0.285 59 I C -2.233 173.878 176.117 -0.010 0.000 1.182 59 I CA -1.832 59.466 61.300 -0.004 0.000 1.388 59 I CB 0.546 38.552 38.000 0.010 0.000 1.390 59 I HN -0.030 nan 8.210 nan 0.000 0.600 60 P HA 0.205 nan 4.420 nan 0.000 0.271 60 P C 0.700 177.991 177.300 -0.016 0.000 1.216 60 P CA -0.066 63.029 63.100 -0.008 0.000 0.776 60 P CB 0.753 32.467 31.700 0.023 0.000 0.881 61 I N 1.947 122.481 120.570 -0.060 0.000 2.208 61 I HA -0.255 3.916 4.170 0.002 0.000 0.245 61 I C 2.094 178.172 176.117 -0.065 0.000 1.097 61 I CA 1.458 62.701 61.300 -0.095 0.000 1.363 61 I CB -0.417 37.458 38.000 -0.208 0.000 1.051 61 I HN 0.179 nan 8.210 nan 0.000 0.413 62 V N 0.752 120.663 119.914 -0.005 0.000 2.282 62 V HA -0.290 3.831 4.120 0.002 0.000 0.249 62 V C 2.489 178.593 176.094 0.016 0.000 1.057 62 V CA 1.887 64.203 62.300 0.026 0.000 1.032 62 V CB -0.624 31.262 31.823 0.105 0.000 0.645 62 V HN 0.428 nan 8.190 nan 0.000 0.447 63 E N -0.111 120.105 120.200 0.027 0.000 2.204 63 E HA -0.130 4.221 4.350 0.002 0.000 0.194 63 E C 2.278 178.907 176.600 0.048 0.000 0.989 63 E CA 1.294 57.714 56.400 0.032 0.000 0.824 63 E CB -0.412 29.307 29.700 0.031 0.000 0.756 63 E HN 0.617 nan 8.360 nan 0.000 0.477 64 A N 1.526 124.383 122.820 0.061 0.000 1.873 64 A HA -0.169 4.152 4.320 0.002 0.000 0.215 64 A C 2.070 179.760 177.584 0.175 0.000 1.186 64 A CA 1.399 53.522 52.037 0.142 0.000 0.616 64 A CB -0.274 18.874 19.000 0.247 0.000 0.823 64 A HN 0.106 nan 8.150 nan 0.000 0.442 65 K N -0.172 120.267 120.400 0.066 0.000 2.209 65 K HA -0.096 4.225 4.320 0.002 0.000 0.204 65 K C 1.875 178.506 176.600 0.052 0.000 1.048 65 K CA 1.438 57.752 56.287 0.046 0.000 0.940 65 K CB -0.110 32.318 32.500 -0.119 0.000 0.729 65 K HN 0.386 nan 8.250 nan 0.000 0.451 66 K N 0.366 120.786 120.400 0.034 0.000 2.283 66 K HA -0.019 4.302 4.320 0.002 0.000 0.202 66 K C 1.734 178.348 176.600 0.023 0.000 1.048 66 K CA 0.842 57.143 56.287 0.023 0.000 0.948 66 K CB 0.155 32.666 32.500 0.019 0.000 0.742 66 K HN 0.141 nan 8.250 nan 0.000 0.458 67 I N -0.301 120.293 120.570 0.041 0.000 2.729 67 I HA -0.048 4.123 4.170 0.002 0.000 0.256 67 I C 0.628 176.737 176.117 -0.013 0.000 1.115 67 I CA 0.562 61.875 61.300 0.021 0.000 1.446 67 I CB 0.470 38.502 38.000 0.053 0.000 1.176 67 I HN -0.046 nan 8.210 nan 0.000 0.446 68 L N 2.813 124.065 121.223 0.048 0.000 2.637 68 L HA 0.267 4.608 4.340 0.002 0.000 0.241 68 L C -1.618 175.331 176.870 0.131 0.000 1.398 68 L CA -1.086 53.768 54.840 0.024 0.000 0.895 68 L CB 0.787 42.854 42.059 0.014 0.000 1.183 68 L HN -0.068 nan 8.230 nan 0.000 0.497 69 P HA -0.164 nan 4.420 nan 0.000 0.218 69 P C 0.422 177.814 177.300 0.153 0.000 1.146 69 P CA 1.310 64.480 63.100 0.118 0.000 0.813 69 P CB 0.295 32.024 31.700 0.048 0.000 0.778 70 N N -0.562 118.192 118.700 0.091 0.000 2.251 70 N HA 0.204 4.945 4.740 0.002 0.000 0.217 70 N C 0.718 176.255 175.510 0.044 0.000 1.124 70 N CA -0.063 53.031 53.050 0.072 0.000 0.843 70 N CB 0.459 38.961 38.487 0.025 0.000 1.024 70 N HN 0.139 nan 8.380 nan 0.000 0.501 71 A N 0.345 123.179 122.820 0.023 0.000 2.280 71 A HA 0.418 4.739 4.320 0.002 0.000 0.268 71 A C 0.354 177.821 177.584 -0.196 0.000 1.111 71 A CA -0.249 51.696 52.037 -0.154 0.000 0.814 71 A CB 0.578 19.378 19.000 -0.334 0.000 1.093 71 A HN 0.002 nan 8.150 nan 0.000 0.498 72 V N 0.904 120.677 119.914 -0.235 0.000 2.364 72 V HA 0.201 4.322 4.120 0.002 0.000 0.272 72 V C -1.179 174.775 176.094 -0.234 0.000 1.036 72 V CA 0.072 62.299 62.300 -0.122 0.000 0.880 72 V CB -0.197 31.598 31.823 -0.048 0.000 0.991 72 V HN 0.621 nan 8.190 nan 0.000 0.460 73 Y N 5.780 126.133 120.300 0.088 0.000 2.504 73 Y HA 0.547 5.098 4.550 0.001 0.000 0.339 73 Y C 0.191 176.193 175.900 0.170 0.000 0.974 73 Y CA -0.372 57.804 58.100 0.126 0.000 1.232 73 Y CB 0.829 39.396 38.460 0.178 0.000 1.108 73 Y HN 0.456 nan 8.280 nan 0.000 0.509 74 L N 6.552 127.917 121.223 0.236 0.000 2.334 74 L HA 0.559 4.900 4.340 0.002 0.000 0.275 74 L C -2.243 174.795 176.870 0.280 0.000 1.036 74 L CA -2.300 52.676 54.840 0.227 0.000 0.807 74 L CB 1.759 43.907 42.059 0.149 0.000 1.231 74 L HN 0.343 nan 8.230 nan 0.000 0.438 75 P HA 0.084 nan 4.420 nan 0.000 0.278 75 P C -0.817 176.613 177.300 0.216 0.000 1.238 75 P CA -0.589 62.703 63.100 0.319 0.000 0.794 75 P CB 1.189 33.061 31.700 0.286 0.000 0.955 76 M N 3.722 123.444 119.600 0.203 0.000 2.228 76 M HA 0.109 4.590 4.480 0.002 0.000 0.351 76 M C 0.105 176.464 176.300 0.098 0.000 1.233 76 M CA 0.386 55.832 55.300 0.243 0.000 1.129 76 M CB 0.180 32.937 32.600 0.261 0.000 1.604 76 M HN 0.263 nan 8.290 nan 0.000 0.457 77 R N 3.976 124.413 120.500 -0.105 0.000 2.564 77 R HA 0.190 4.531 4.340 0.002 0.000 0.282 77 R C 0.581 176.320 176.300 -0.936 0.000 1.573 77 R CA -0.755 55.058 56.100 -0.478 0.000 1.588 77 R CB 0.664 30.663 30.300 -0.502 0.000 1.154 77 R HN 0.692 nan 8.270 nan 0.000 0.606 78 K N 1.778 121.928 120.400 -0.416 0.000 2.032 78 K HA -0.238 4.082 4.320 0.002 0.000 0.218 78 K C 1.319 177.733 176.600 -0.310 0.000 1.054 78 K CA 1.761 57.877 56.287 -0.285 0.000 0.941 78 K CB 0.181 32.664 32.500 -0.028 0.000 0.720 78 K HN 0.511 nan 8.250 nan 0.000 0.449 79 E N 0.230 120.301 120.200 -0.215 0.000 2.086 79 E HA -0.216 4.134 4.350 0.002 0.000 0.205 79 E C 2.082 178.575 176.600 -0.179 0.000 1.027 79 E CA 1.904 58.224 56.400 -0.134 0.000 0.830 79 E CB -0.292 29.357 29.700 -0.084 0.000 0.751 79 E HN 0.049 nan 8.360 nan 0.000 0.456 80 V N 0.862 120.579 119.914 -0.327 0.000 2.233 80 V HA -0.287 3.833 4.120 0.002 0.000 0.247 80 V C 2.200 178.167 176.094 -0.211 0.000 1.050 80 V CA 2.156 64.281 62.300 -0.291 0.000 1.010 80 V CB -0.927 30.661 31.823 -0.393 0.000 0.637 80 V HN 0.223 nan 8.190 nan 0.000 0.444 81 Y N 0.572 120.731 120.300 -0.235 0.000 2.193 81 Y HA -0.284 4.267 4.550 0.002 0.000 0.285 81 Y C 2.631 178.525 175.900 -0.010 0.000 1.166 81 Y CA 1.507 59.421 58.100 -0.310 0.000 1.181 81 Y CB -1.312 36.725 38.460 -0.705 0.000 0.976 81 Y HN 0.297 nan 8.280 nan 0.000 0.520 82 Q N 0.760 120.623 119.800 0.104 0.000 2.061 82 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 82 Q C 2.014 178.095 176.000 0.134 0.000 0.984 82 Q CA 2.137 58.026 55.803 0.144 0.000 0.846 82 Q CB -0.409 28.371 28.738 0.069 0.000 0.902 82 Q HN 0.605 nan 8.270 nan 0.000 0.421 83 Q N -1.086 118.756 119.800 0.070 0.000 2.230 83 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 83 Q C 2.008 178.064 176.000 0.093 0.000 0.963 83 Q CA 1.227 57.067 55.803 0.062 0.000 0.866 83 Q CB 0.234 28.983 28.738 0.019 0.000 0.931 83 Q HN 0.266 nan 8.270 nan 0.000 0.452 84 V N -0.027 119.966 119.914 0.133 0.000 2.453 84 V HA -0.215 3.905 4.120 0.002 0.000 0.247 84 V C 2.251 178.491 176.094 0.243 0.000 1.048 84 V CA 1.753 64.151 62.300 0.164 0.000 1.049 84 V CB -0.431 31.500 31.823 0.179 0.000 0.672 84 V HN 0.331 nan 8.190 nan 0.000 0.457 85 S N -0.075 115.857 115.700 0.387 0.000 2.356 85 S HA -0.211 4.260 4.470 0.002 0.000 0.223 85 S C 2.279 177.008 174.600 0.216 0.000 1.032 85 S CA 2.130 60.566 58.200 0.394 0.000 1.005 85 S CB -0.325 63.138 63.200 0.437 0.000 0.867 85 S HN 0.584 nan 8.310 nan 0.000 0.449 86 S N 1.612 117.408 115.700 0.159 0.000 2.359 86 S HA -0.093 4.378 4.470 0.002 0.000 0.223 86 S C 2.027 176.671 174.600 0.074 0.000 1.039 86 S CA 1.268 59.528 58.200 0.100 0.000 1.042 86 S CB -0.442 62.801 63.200 0.073 0.000 0.915 86 S HN 0.523 nan 8.310 nan 0.000 0.439 87 R N 0.531 121.068 120.500 0.061 0.000 2.103 87 R HA -0.079 4.262 4.340 0.002 0.000 0.242 87 R C 2.250 178.562 176.300 0.020 0.000 1.142 87 R CA 1.481 57.600 56.100 0.032 0.000 0.960 87 R CB -0.670 29.644 30.300 0.022 0.000 0.858 87 R HN 0.451 nan 8.270 nan 0.000 0.439 88 I N 0.423 120.998 120.570 0.008 0.000 2.252 88 I HA -0.259 3.912 4.170 0.002 0.000 0.245 88 I C 2.259 178.403 176.117 0.044 0.000 1.102 88 I CA 0.952 62.228 61.300 -0.041 0.000 1.385 88 I CB -0.294 37.562 38.000 -0.240 0.000 1.064 88 I HN 0.102 nan 8.210 nan 0.000 0.414 89 M N 0.686 120.344 119.600 0.097 0.000 2.202 89 M HA -0.185 4.296 4.480 0.002 0.000 0.262 89 M C 1.825 178.168 176.300 0.070 0.000 1.063 89 M CA 1.566 56.925 55.300 0.099 0.000 1.097 89 M CB -1.616 31.040 32.600 0.093 0.000 1.382 89 M HN 0.294 nan 8.290 nan 0.000 0.413 90 N N 0.457 119.188 118.700 0.052 0.000 2.270 90 N HA -0.012 4.729 4.740 0.002 0.000 0.181 90 N C 1.877 177.406 175.510 0.031 0.000 1.016 90 N CA 0.953 54.023 53.050 0.034 0.000 0.870 90 N CB -0.362 38.138 38.487 0.020 0.000 0.979 90 N HN 0.408 nan 8.380 nan 0.000 0.431 91 L N 0.482 121.732 121.223 0.046 0.000 2.093 91 L HA -0.053 4.288 4.340 0.002 0.000 0.208 91 L C 2.158 179.121 176.870 0.156 0.000 1.085 91 L CA 0.689 55.571 54.840 0.070 0.000 0.755 91 L CB -0.484 41.631 42.059 0.094 0.000 0.904 91 L HN 0.099 nan 8.230 nan 0.000 0.435 92 L N -0.376 120.948 121.223 0.169 0.000 2.046 92 L HA -0.180 4.160 4.340 0.002 0.000 0.208 92 L C 2.763 179.747 176.870 0.191 0.000 1.077 92 L CA 1.203 56.186 54.840 0.238 0.000 0.747 92 L CB -0.481 41.659 42.059 0.136 0.000 0.896 92 L HN 0.210 nan 8.230 nan 0.000 0.432 93 R N 0.055 120.609 120.500 0.089 0.000 2.200 93 R HA -0.120 4.221 4.340 0.002 0.000 0.234 93 R C 0.985 177.275 176.300 -0.017 0.000 1.127 93 R CA 0.663 56.790 56.100 0.045 0.000 0.989 93 R CB -0.079 30.235 30.300 0.023 0.000 0.869 93 R HN 0.299 nan 8.270 nan 0.000 0.459 94 E N -0.335 119.802 120.200 -0.105 0.000 2.301 94 E HA -0.061 4.290 4.350 0.002 0.000 0.195 94 E C -0.143 176.043 176.600 -0.690 0.000 1.171 94 E CA 0.512 56.705 56.400 -0.344 0.000 1.142 94 E CB 0.180 29.628 29.700 -0.420 0.000 1.218 94 E HN 0.456 nan 8.360 nan 0.000 0.448 95 Y N -1.844 118.465 120.300 0.015 0.000 2.580 95 Y HA 0.168 4.719 4.550 0.002 0.000 0.290 95 Y C 0.562 176.478 175.900 0.026 0.000 0.981 95 Y CA -0.304 57.807 58.100 0.018 0.000 1.120 95 Y CB 1.035 39.504 38.460 0.016 0.000 1.415 95 Y HN -0.074 nan 8.280 nan 0.000 0.588 96 S N -0.714 115.069 115.700 0.138 0.000 2.558 96 S HA 0.380 4.851 4.470 0.002 0.000 0.277 96 S C -0.481 174.161 174.600 0.069 0.000 1.143 96 S CA -0.428 57.832 58.200 0.100 0.000 0.865 96 S CB 1.125 64.396 63.200 0.118 0.000 1.102 96 S HN 0.066 nan 8.310 nan 0.000 0.454 97 E N 1.702 121.934 120.200 0.054 0.000 2.216 97 E HA 0.238 4.589 4.350 0.002 0.000 0.192 97 E C -0.178 176.453 176.600 0.050 0.000 0.973 97 E CA 0.658 57.084 56.400 0.042 0.000 0.851 97 E CB 0.141 29.859 29.700 0.030 0.000 0.804 97 E HN 0.471 nan 8.360 nan 0.000 0.477 98 K N 1.275 121.710 120.400 0.058 0.000 2.220 98 K HA 0.278 4.599 4.320 0.002 0.000 0.283 98 K C -0.546 176.104 176.600 0.083 0.000 1.098 98 K CA 0.029 56.353 56.287 0.062 0.000 0.928 98 K CB 0.332 32.867 32.500 0.059 0.000 1.214 98 K HN 0.087 nan 8.250 nan 0.000 0.442 99 I N 1.723 122.343 120.570 0.083 0.000 2.571 99 I HA 0.140 4.311 4.170 0.002 0.000 0.289 99 I C -1.278 174.903 176.117 0.107 0.000 1.115 99 I CA -0.596 60.766 61.300 0.103 0.000 1.045 99 I CB 1.768 39.822 38.000 0.091 0.000 1.238 99 I HN 0.516 nan 8.210 nan 0.000 0.424 100 E N 8.151 128.443 120.200 0.154 0.000 2.092 100 E HA 0.380 4.731 4.350 0.002 0.000 0.271 100 E C -1.025 175.681 176.600 0.176 0.000 0.919 100 E CA -0.633 55.865 56.400 0.163 0.000 0.760 100 E CB 1.136 30.947 29.700 0.186 0.000 1.106 100 E HN 0.618 nan 8.360 nan 0.000 0.408 101 I N 5.431 126.067 120.570 0.110 0.000 2.243 101 I HA 0.085 4.256 4.170 0.002 0.000 0.297 101 I C 1.299 177.464 176.117 0.080 0.000 1.161 101 I CA -0.139 61.202 61.300 0.068 0.000 1.298 101 I CB 0.576 38.605 38.000 0.047 0.000 1.475 101 I HN 0.710 nan 8.210 nan 0.000 0.561 102 A N 4.403 127.296 122.820 0.120 0.000 2.024 102 A HA -0.096 4.225 4.320 0.002 0.000 0.220 102 A C 1.181 178.804 177.584 0.065 0.000 1.164 102 A CA 1.725 53.852 52.037 0.150 0.000 0.643 102 A CB -0.150 19.027 19.000 0.295 0.000 0.806 102 A HN 0.699 nan 8.150 nan 0.000 0.451 103 S N -3.405 112.293 115.700 -0.003 0.000 2.683 103 S HA 0.377 4.848 4.470 0.002 0.000 0.269 103 S C 0.449 175.021 174.600 -0.047 0.000 1.165 103 S CA 0.067 58.258 58.200 -0.015 0.000 0.840 103 S CB -0.201 62.981 63.200 -0.029 0.000 1.169 103 S HN 0.420 nan 8.310 nan 0.000 0.490 104 I N 1.181 121.758 120.570 0.012 0.000 3.010 104 I HA -0.046 4.125 4.170 0.002 0.000 0.271 104 I C 0.484 176.555 176.117 -0.076 0.000 1.293 104 I CA 2.054 63.402 61.300 0.081 0.000 1.452 104 I CB -0.270 37.891 38.000 0.268 0.000 1.082 104 I HN 0.781 nan 8.210 nan 0.000 0.484 105 D N 0.148 120.324 120.400 -0.372 0.000 2.672 105 D HA 0.053 4.694 4.640 0.002 0.000 0.287 105 D C -0.255 175.203 176.300 -1.403 0.000 1.559 105 D CA -0.276 53.071 54.000 -1.088 0.000 0.796 105 D CB -0.068 40.200 40.800 -0.887 0.000 1.181 105 D HN 0.572 nan 8.370 nan 0.000 0.458 106 E N -0.357 119.344 120.200 -0.832 0.000 2.372 106 E HA 0.708 5.059 4.350 0.002 0.000 0.279 106 E C -1.749 174.547 176.600 -0.506 0.000 0.946 106 E CA -1.275 54.653 56.400 -0.787 0.000 0.769 106 E CB 2.204 31.564 29.700 -0.567 0.000 1.230 106 E HN 0.099 nan 8.360 nan 0.000 0.442 107 A N 1.681 124.166 122.820 -0.558 0.000 2.572 107 A HA 0.639 4.960 4.320 0.002 0.000 0.295 107 A C -2.101 175.333 177.584 -0.250 0.000 1.072 107 A CA -0.763 51.122 52.037 -0.253 0.000 0.691 107 A CB 1.195 20.127 19.000 -0.114 0.000 1.291 107 A HN 0.533 nan 8.150 nan 0.000 0.404 108 Y N 0.457 120.821 120.300 0.107 0.000 2.352 108 Y HA 0.624 5.175 4.550 0.002 0.000 0.339 108 Y C -0.112 175.848 175.900 0.101 0.000 0.992 108 Y CA -0.430 57.769 58.100 0.166 0.000 1.100 108 Y CB 1.868 40.439 38.460 0.185 0.000 1.192 108 Y HN 0.527 nan 8.280 nan 0.000 0.458 109 L N 3.652 125.019 121.223 0.240 0.000 2.313 109 L HA 0.339 4.680 4.340 0.002 0.000 0.283 109 L C -0.534 176.434 176.870 0.163 0.000 1.013 109 L CA -0.793 54.146 54.840 0.166 0.000 0.816 109 L CB 1.473 43.603 42.059 0.118 0.000 1.236 109 L HN 0.604 nan 8.230 nan 0.000 0.419 110 D N 4.757 125.237 120.400 0.133 0.000 2.339 110 D HA 0.204 4.845 4.640 0.002 0.000 0.241 110 D C 0.431 176.792 176.300 0.103 0.000 1.183 110 D CA -0.160 53.908 54.000 0.112 0.000 0.859 110 D CB 1.115 41.966 40.800 0.084 0.000 1.067 110 D HN 0.537 nan 8.370 nan 0.000 0.484 111 I N 0.759 121.394 120.570 0.108 0.000 3.856 111 I HA 0.166 4.337 4.170 0.002 0.000 0.330 111 I C 1.108 177.277 176.117 0.087 0.000 1.546 111 I CA -0.577 60.783 61.300 0.099 0.000 1.132 111 I CB 0.517 38.579 38.000 0.104 0.000 1.157 111 I HN -0.027 nan 8.210 nan 0.000 0.440 112 S N 1.407 117.154 115.700 0.078 0.000 2.359 112 S HA -0.131 4.340 4.470 0.002 0.000 0.224 112 S C 1.006 175.632 174.600 0.042 0.000 1.035 112 S CA 1.611 59.846 58.200 0.059 0.000 1.018 112 S CB -0.290 62.940 63.200 0.049 0.000 0.876 112 S HN 0.569 nan 8.310 nan 0.000 0.448 113 D N 1.075 121.500 120.400 0.042 0.000 2.870 113 D HA 0.173 4.814 4.640 0.002 0.000 0.241 113 D C 0.519 176.843 176.300 0.040 0.000 1.234 113 D CA 0.266 54.285 54.000 0.033 0.000 0.844 113 D CB 0.235 41.053 40.800 0.029 0.000 1.051 113 D HN 0.426 nan 8.370 nan 0.000 0.469 114 K N -0.689 119.739 120.400 0.048 0.000 2.618 114 K HA 0.154 4.474 4.320 0.002 0.000 0.205 114 K C -0.189 176.445 176.600 0.057 0.000 1.445 114 K CA 0.012 56.332 56.287 0.056 0.000 1.034 114 K CB 2.097 34.641 32.500 0.073 0.000 1.209 114 K HN -0.113 nan 8.250 nan 0.000 0.627 115 V N 0.698 120.642 119.914 0.050 0.000 3.147 115 V HA 0.330 4.451 4.120 0.002 0.000 0.306 115 V C 0.190 176.298 176.094 0.024 0.000 1.209 115 V CA -0.778 61.551 62.300 0.048 0.000 1.023 115 V CB 2.500 34.366 31.823 0.071 0.000 1.059 115 V HN 0.077 nan 8.190 nan 0.000 0.435 116 R N 0.800 121.307 120.500 0.012 0.000 2.279 116 R HA 0.250 4.591 4.340 0.002 0.000 0.195 116 R C -0.248 176.018 176.300 -0.057 0.000 0.905 116 R CA 0.469 56.559 56.100 -0.017 0.000 1.044 116 R CB 0.444 30.738 30.300 -0.011 0.000 1.056 116 R HN 0.926 nan 8.270 nan 0.000 0.535 117 D N -2.538 117.834 120.400 -0.047 0.000 2.825 117 D HA -0.011 4.630 4.640 0.002 0.000 0.327 117 D C 0.064 176.359 176.300 -0.008 0.000 1.277 117 D CA -0.641 53.287 54.000 -0.121 0.000 0.950 117 D CB 0.023 40.777 40.800 -0.078 0.000 1.438 117 D HN -0.271 nan 8.370 nan 0.000 0.526 118 Y N -0.403 119.923 120.300 0.043 0.000 2.420 118 Y HA 0.153 4.704 4.550 0.001 0.000 0.292 118 Y C 2.526 178.482 175.900 0.094 0.000 1.119 118 Y CA 0.571 58.711 58.100 0.067 0.000 1.229 118 Y CB -0.407 38.089 38.460 0.059 0.000 1.026 118 Y HN 0.297 nan 8.280 nan 0.000 0.554 119 R N 0.914 121.537 120.500 0.205 0.000 2.115 119 R HA -0.119 4.222 4.340 0.002 0.000 0.230 119 R C 1.994 178.388 176.300 0.157 0.000 1.111 119 R CA 1.464 57.647 56.100 0.138 0.000 0.976 119 R CB -0.254 30.081 30.300 0.057 0.000 0.870 119 R HN 0.405 nan 8.270 nan 0.000 0.445 120 E N -1.242 119.036 120.200 0.131 0.000 2.371 120 E HA -0.005 4.346 4.350 0.002 0.000 0.194 120 E C 1.251 177.927 176.600 0.126 0.000 1.012 120 E CA 0.644 57.109 56.400 0.108 0.000 0.860 120 E CB 0.152 29.895 29.700 0.072 0.000 0.811 120 E HN 0.420 nan 8.360 nan 0.000 0.502 121 A N 0.107 123.031 122.820 0.174 0.000 1.911 121 A HA -0.081 4.240 4.320 0.002 0.000 0.212 121 A C 1.851 179.516 177.584 0.135 0.000 1.189 121 A CA 0.492 52.626 52.037 0.161 0.000 0.639 121 A CB -0.729 18.419 19.000 0.247 0.000 0.839 121 A HN 0.482 nan 8.150 nan 0.000 0.449 122 Y N 1.501 121.840 120.300 0.065 0.000 2.241 122 Y HA -0.278 4.273 4.550 0.001 0.000 0.286 122 Y C 2.130 178.036 175.900 0.012 0.000 1.166 122 Y CA 2.237 60.354 58.100 0.029 0.000 1.203 122 Y CB -0.393 38.087 38.460 0.033 0.000 0.977 122 Y HN 0.468 nan 8.280 nan 0.000 0.529 123 N N -0.442 118.375 118.700 0.194 0.000 2.106 123 N HA -0.185 4.556 4.740 0.002 0.000 0.188 123 N C 1.634 177.142 175.510 -0.002 0.000 1.029 123 N CA 0.991 54.105 53.050 0.107 0.000 0.848 123 N CB -0.294 38.260 38.487 0.112 0.000 1.007 123 N HN 0.259 nan 8.380 nan 0.000 0.423 124 L N 1.139 122.359 121.223 -0.005 0.000 2.265 124 L HA 0.010 4.351 4.340 0.002 0.000 0.215 124 L C 1.896 178.665 176.870 -0.169 0.000 1.117 124 L CA 1.333 56.132 54.840 -0.068 0.000 0.782 124 L CB -0.855 41.188 42.059 -0.027 0.000 0.914 124 L HN 0.096 nan 8.230 nan 0.000 0.441 125 G N -0.708 107.993 108.800 -0.164 0.000 2.394 125 G HA2 -0.171 3.790 3.960 0.002 0.000 0.214 125 G HA3 -0.171 3.790 3.960 0.002 0.000 0.214 125 G C 1.563 176.320 174.900 -0.239 0.000 1.176 125 G CA 0.699 45.665 45.100 -0.223 0.000 0.786 125 G HN 0.408 nan 8.290 nan 0.000 0.533 126 L N 0.279 121.358 121.223 -0.240 0.000 2.131 126 L HA -0.045 4.296 4.340 0.002 0.000 0.210 126 L C 2.835 179.630 176.870 -0.125 0.000 1.092 126 L CA 0.952 55.686 54.840 -0.177 0.000 0.759 126 L CB -0.173 41.812 42.059 -0.122 0.000 0.903 126 L HN 0.224 nan 8.230 nan 0.000 0.435 127 E N 0.932 121.055 120.200 -0.129 0.000 2.028 127 E HA -0.209 4.142 4.350 0.002 0.000 0.191 127 E C 2.244 178.742 176.600 -0.169 0.000 0.988 127 E CA 1.460 57.794 56.400 -0.109 0.000 0.799 127 E CB -0.049 29.593 29.700 -0.097 0.000 0.755 127 E HN 0.491 nan 8.360 nan 0.000 0.447 128 I N 0.693 121.076 120.570 -0.312 0.000 2.226 128 I HA -0.278 3.893 4.170 0.002 0.000 0.245 128 I C 2.574 178.582 176.117 -0.181 0.000 1.100 128 I CA 1.161 62.249 61.300 -0.353 0.000 1.374 128 I CB -0.247 37.485 38.000 -0.446 0.000 1.057 128 I HN 0.035 nan 8.210 nan 0.000 0.413 129 K N 0.526 120.830 120.400 -0.161 0.000 2.103 129 K HA -0.179 4.142 4.320 0.002 0.000 0.207 129 K C 1.991 178.539 176.600 -0.088 0.000 1.048 129 K CA 1.282 57.497 56.287 -0.119 0.000 0.930 129 K CB -0.184 32.246 32.500 -0.116 0.000 0.716 129 K HN 0.309 nan 8.250 nan 0.000 0.444 130 N N 0.781 119.436 118.700 -0.075 0.000 2.171 130 N HA -0.127 4.614 4.740 0.002 0.000 0.184 130 N C 1.667 177.161 175.510 -0.026 0.000 1.021 130 N CA 1.065 54.089 53.050 -0.043 0.000 0.854 130 N CB 0.095 38.564 38.487 -0.029 0.000 0.994 130 N HN 0.016 nan 8.380 nan 0.000 0.426 131 K N 1.107 121.498 120.400 -0.015 0.000 2.209 131 K HA 0.084 4.405 4.320 0.002 0.000 0.204 131 K C 1.899 178.498 176.600 -0.002 0.000 1.048 131 K CA 0.606 56.909 56.287 0.026 0.000 0.940 131 K CB -0.013 32.554 32.500 0.112 0.000 0.729 131 K HN 0.179 nan 8.250 nan 0.000 0.451 132 I N -0.302 120.243 120.570 -0.041 0.000 2.333 132 I HA -0.174 3.997 4.170 0.002 0.000 0.246 132 I C 1.905 177.973 176.117 -0.082 0.000 1.106 132 I CA 0.351 61.601 61.300 -0.083 0.000 1.411 132 I CB -0.147 37.768 38.000 -0.142 0.000 1.082 132 I HN 0.131 nan 8.210 nan 0.000 0.420 133 L N 1.066 122.249 121.223 -0.067 0.000 2.056 133 L HA -0.168 4.173 4.340 0.002 0.000 0.207 133 L C 2.339 179.190 176.870 -0.033 0.000 1.078 133 L CA 1.916 56.725 54.840 -0.052 0.000 0.749 133 L CB -0.595 41.440 42.059 -0.040 0.000 0.901 133 L HN 0.168 nan 8.230 nan 0.000 0.433 134 E N -0.615 119.571 120.200 -0.023 0.000 2.031 134 E HA -0.214 4.137 4.350 0.002 0.000 0.193 134 E C 2.097 178.689 176.600 -0.013 0.000 0.994 134 E CA 1.430 57.823 56.400 -0.012 0.000 0.800 134 E CB -0.058 29.640 29.700 -0.003 0.000 0.752 134 E HN 0.489 nan 8.360 nan 0.000 0.447 135 K N 0.524 120.914 120.400 -0.016 0.000 1.975 135 K HA -0.079 4.242 4.320 0.002 0.000 0.210 135 K C 1.938 178.525 176.600 -0.022 0.000 1.041 135 K CA 0.910 57.187 56.287 -0.015 0.000 0.942 135 K CB -0.016 32.477 32.500 -0.012 0.000 0.729 135 K HN 0.001 nan 8.250 nan 0.000 0.439 136 E N 0.749 120.925 120.200 -0.039 0.000 2.478 136 E HA -0.007 4.344 4.350 0.002 0.000 0.194 136 E C -0.257 176.319 176.600 -0.040 0.000 1.045 136 E CA 0.166 56.541 56.400 -0.042 0.000 0.868 136 E CB 0.402 30.062 29.700 -0.066 0.000 0.885 136 E HN 0.155 nan 8.360 nan 0.000 0.505 137 K N 0.359 120.734 120.400 -0.041 0.000 3.167 137 K HA -0.154 4.167 4.320 0.002 0.000 0.272 137 K C -0.256 176.318 176.600 -0.043 0.000 1.137 137 K CA 0.477 56.746 56.287 -0.030 0.000 0.800 137 K CB -1.846 30.647 32.500 -0.011 0.000 1.253 137 K HN 0.151 nan 8.250 nan 0.000 0.497 138 I N 1.290 121.811 120.570 -0.082 0.000 2.465 138 I HA 0.171 4.342 4.170 0.002 0.000 0.291 138 I C 1.050 177.095 176.117 -0.119 0.000 1.014 138 I CA -0.424 60.810 61.300 -0.110 0.000 1.093 138 I CB 1.977 39.868 38.000 -0.182 0.000 1.267 138 I HN 0.161 nan 8.210 nan 0.000 0.431 139 T N 4.238 118.737 114.554 -0.091 0.000 2.856 139 T HA 0.682 5.032 4.350 0.002 0.000 0.292 139 T C -0.072 174.589 174.700 -0.065 0.000 0.980 139 T CA -0.539 61.522 62.100 -0.065 0.000 1.091 139 T CB 1.488 70.346 68.868 -0.017 0.000 0.936 139 T HN 0.471 nan 8.240 nan 0.000 0.503 140 V N 0.048 119.931 119.914 -0.052 0.000 3.126 140 V HA 0.885 5.006 4.120 0.002 0.000 0.314 140 V C -0.336 175.739 176.094 -0.033 0.000 1.138 140 V CA -0.903 61.388 62.300 -0.015 0.000 1.034 140 V CB 1.840 33.660 31.823 -0.006 0.000 1.075 140 V HN 0.992 nan 8.190 nan 0.000 0.442 141 T N 1.618 116.147 114.554 -0.042 0.000 2.829 141 T HA 0.715 5.066 4.350 0.002 0.000 0.280 141 T C -0.594 174.056 174.700 -0.084 0.000 0.999 141 T CA -0.330 61.744 62.100 -0.043 0.000 0.983 141 T CB 1.542 70.411 68.868 0.001 0.000 0.968 141 T HN 0.749 nan 8.240 nan 0.000 0.446 142 V N 2.014 121.886 119.914 -0.069 0.000 2.581 142 V HA 0.859 4.980 4.120 0.002 0.000 0.303 142 V C 0.501 176.604 176.094 0.014 0.000 1.041 142 V CA -0.698 61.559 62.300 -0.071 0.000 0.907 142 V CB 1.979 33.729 31.823 -0.121 0.000 0.994 142 V HN 1.036 nan 8.190 nan 0.000 0.442 143 G N 3.887 112.750 108.800 0.105 0.000 2.590 143 G HA2 0.792 4.753 3.960 0.002 0.000 0.310 143 G HA3 0.792 4.753 3.960 0.002 0.000 0.310 143 G C -1.303 173.665 174.900 0.113 0.000 1.347 143 G CA -0.446 44.740 45.100 0.144 0.000 0.963 143 G HN 0.570 nan 8.290 nan 0.000 0.494 144 I N 1.273 121.864 120.570 0.036 0.000 2.582 144 I HA 0.702 4.873 4.170 0.002 0.000 0.292 144 I C 0.027 176.066 176.117 -0.131 0.000 1.066 144 I CA -0.584 60.707 61.300 -0.015 0.000 1.053 144 I CB 2.369 40.337 38.000 -0.054 0.000 1.241 144 I HN 0.641 nan 8.210 nan 0.000 0.421 145 S N 3.529 119.182 115.700 -0.078 0.000 2.715 145 S HA 0.244 4.715 4.470 0.002 0.000 0.284 145 S C 0.100 174.781 174.600 0.134 0.000 1.216 145 S CA -0.401 57.737 58.200 -0.103 0.000 0.970 145 S CB 0.938 64.154 63.200 0.026 0.000 1.273 145 S HN 0.735 nan 8.310 nan 0.000 0.509 146 K N 0.412 120.912 120.400 0.166 0.000 2.116 146 K HA 0.125 4.446 4.320 0.002 0.000 0.203 146 K C 0.530 177.240 176.600 0.183 0.000 1.052 146 K CA 1.194 57.594 56.287 0.189 0.000 0.952 146 K CB -0.570 31.998 32.500 0.114 0.000 0.729 146 K HN 0.543 nan 8.250 nan 0.000 0.446 147 N N -0.338 118.510 118.700 0.247 0.000 2.577 147 N HA 0.180 4.921 4.740 0.002 0.000 0.285 147 N C -0.094 175.576 175.510 0.266 0.000 1.309 147 N CA -1.057 52.158 53.050 0.274 0.000 0.798 147 N CB 1.248 39.988 38.487 0.421 0.000 1.463 147 N HN -0.227 nan 8.380 nan 0.000 0.518 148 K N -0.433 120.084 120.400 0.195 0.000 2.009 148 K HA -0.094 4.227 4.320 0.002 0.000 0.210 148 K C 1.522 178.156 176.600 0.056 0.000 1.049 148 K CA 1.668 57.967 56.287 0.019 0.000 0.929 148 K CB -0.555 31.724 32.500 -0.368 0.000 0.714 148 K HN 0.314 nan 8.250 nan 0.000 0.440 149 V N 1.087 121.016 119.914 0.024 0.000 2.255 149 V HA -0.258 3.863 4.120 0.002 0.000 0.247 149 V C 2.106 178.065 176.094 -0.224 0.000 1.051 149 V CA 1.895 64.078 62.300 -0.196 0.000 1.018 149 V CB -0.594 30.945 31.823 -0.475 0.000 0.641 149 V HN 0.181 nan 8.190 nan 0.000 0.445 150 F N 0.486 120.417 119.950 -0.031 0.000 2.216 150 F HA -0.108 4.419 4.527 0.000 0.000 0.300 150 F C 2.390 178.172 175.800 -0.030 0.000 1.085 150 F CA 1.266 59.247 58.000 -0.032 0.000 1.326 150 F CB -0.691 38.308 39.000 -0.002 0.000 1.027 150 F HN 0.094 nan 8.300 nan 0.000 0.497 151 A N -0.116 122.802 122.820 0.163 0.000 1.930 151 A HA -0.220 4.100 4.320 0.002 0.000 0.217 151 A C 2.216 179.776 177.584 -0.040 0.000 1.175 151 A CA 1.782 53.893 52.037 0.123 0.000 0.627 151 A CB -0.652 18.489 19.000 0.236 0.000 0.815 151 A HN 0.366 nan 8.150 nan 0.000 0.443 152 K N -0.125 120.102 120.400 -0.288 0.000 2.025 152 K HA -0.060 4.261 4.320 0.002 0.000 0.207 152 K C 1.788 178.220 176.600 -0.280 0.000 1.049 152 K CA 1.513 57.366 56.287 -0.723 0.000 0.933 152 K CB -0.328 31.724 32.500 -0.747 0.000 0.714 152 K HN 0.470 nan 8.250 nan 0.000 0.438 153 I N 1.306 121.772 120.570 -0.174 0.000 2.208 153 I HA -0.284 3.887 4.170 0.002 0.000 0.245 153 I C 2.545 178.651 176.117 -0.019 0.000 1.097 153 I CA 1.170 62.413 61.300 -0.096 0.000 1.363 153 I CB -0.502 37.432 38.000 -0.110 0.000 1.051 153 I HN 0.298 nan 8.210 nan 0.000 0.413 154 A N 1.016 123.847 122.820 0.017 0.000 1.873 154 A HA -0.282 4.038 4.320 0.002 0.000 0.218 154 A C 2.572 180.190 177.584 0.057 0.000 1.193 154 A CA 2.409 54.473 52.037 0.045 0.000 0.629 154 A CB -1.045 17.987 19.000 0.053 0.000 0.826 154 A HN 0.457 nan 8.150 nan 0.000 0.447 155 A N -0.249 122.630 122.820 0.098 0.000 1.851 155 A HA -0.243 4.078 4.320 0.002 0.000 0.216 155 A C 1.809 179.452 177.584 0.098 0.000 1.195 155 A CA 2.030 54.158 52.037 0.152 0.000 0.622 155 A CB -0.917 18.316 19.000 0.388 0.000 0.831 155 A HN 0.471 nan 8.150 nan 0.000 0.444 156 D N -0.430 120.011 120.400 0.069 0.000 2.191 156 D HA -0.216 4.425 4.640 0.002 0.000 0.195 156 D C 1.931 178.251 176.300 0.034 0.000 1.003 156 D CA 1.848 55.873 54.000 0.042 0.000 0.867 156 D CB -0.316 40.482 40.800 -0.002 0.000 0.926 156 D HN 0.564 nan 8.370 nan 0.000 0.450 157 M N -0.428 119.188 119.600 0.027 0.000 2.288 157 M HA 0.022 4.503 4.480 0.002 0.000 0.266 157 M C 2.055 178.366 176.300 0.019 0.000 1.072 157 M CA 0.882 56.194 55.300 0.020 0.000 1.132 157 M CB 0.156 32.767 32.600 0.018 0.000 1.386 157 M HN -0.066 nan 8.290 nan 0.000 0.432 158 A N 0.221 123.058 122.820 0.027 0.000 2.218 158 A HA 0.072 4.393 4.320 0.002 0.000 0.209 158 A C 0.719 178.306 177.584 0.005 0.000 1.168 158 A CA 0.102 52.149 52.037 0.017 0.000 0.804 158 A CB -0.260 18.753 19.000 0.022 0.000 0.834 158 A HN 0.292 nan 8.150 nan 0.000 0.482 159 K N 1.386 121.799 120.400 0.021 0.000 2.485 159 K HA 0.184 4.505 4.320 0.002 0.000 0.277 159 K C -2.254 174.307 176.600 -0.065 0.000 0.990 159 K CA -0.692 55.607 56.287 0.020 0.000 0.994 159 K CB 0.326 32.880 32.500 0.090 0.000 0.906 159 K HN 0.335 nan 8.250 nan 0.000 0.488 160 P HA 0.094 nan 4.420 nan 0.000 0.288 160 P C -0.790 176.479 177.300 -0.051 0.000 1.297 160 P CA -0.581 62.464 63.100 -0.090 0.000 0.864 160 P CB 0.615 32.128 31.700 -0.312 0.000 1.237 161 N N -0.880 117.821 118.700 0.003 0.000 2.698 161 N HA -0.148 4.593 4.740 0.002 0.000 0.258 161 N C -0.016 175.479 175.510 -0.026 0.000 0.978 161 N CA 1.267 54.312 53.050 -0.009 0.000 0.777 161 N CB -1.219 37.267 38.487 -0.001 0.000 0.907 161 N HN 0.760 nan 8.380 nan 0.000 0.543 162 G N -0.140 108.645 108.800 -0.026 0.000 3.176 162 G HA2 0.821 4.782 3.960 0.002 0.000 0.272 162 G HA3 0.821 4.782 3.960 0.002 0.000 0.272 162 G C -0.827 174.045 174.900 -0.047 0.000 1.349 162 G CA -0.459 44.624 45.100 -0.027 0.000 0.953 162 G HN 0.413 nan 8.290 nan 0.000 0.559 163 I N -0.422 120.124 120.570 -0.039 0.000 2.731 163 I HA 0.485 4.655 4.170 0.002 0.000 0.286 163 I C -1.512 174.608 176.117 0.006 0.000 1.421 163 I CA -0.653 60.598 61.300 -0.083 0.000 1.071 163 I CB 1.877 39.724 38.000 -0.255 0.000 1.375 163 I HN 0.519 nan 8.210 nan 0.000 0.425 164 K N 6.476 126.892 120.400 0.025 0.000 2.464 164 K HA 0.724 5.045 4.320 0.002 0.000 0.253 164 K C -2.026 174.605 176.600 0.053 0.000 0.933 164 K CA -0.649 55.683 56.287 0.074 0.000 0.801 164 K CB 2.537 35.067 32.500 0.050 0.000 1.271 164 K HN 0.379 nan 8.250 nan 0.000 0.430 165 V N 5.529 125.480 119.914 0.061 0.000 2.334 165 V HA 0.366 4.487 4.120 0.002 0.000 0.281 165 V C -0.148 175.885 176.094 -0.102 0.000 1.016 165 V CA -0.672 61.596 62.300 -0.053 0.000 0.832 165 V CB 1.162 32.974 31.823 -0.019 0.000 0.999 165 V HN 0.674 nan 8.190 nan 0.000 0.439 166 I N 5.728 126.215 120.570 -0.138 0.000 2.282 166 I HA 0.247 4.418 4.170 0.002 0.000 0.290 166 I C 0.183 176.189 176.117 -0.185 0.000 1.090 166 I CA -0.452 60.795 61.300 -0.088 0.000 1.231 166 I CB 0.814 38.821 38.000 0.011 0.000 1.434 166 I HN 0.714 nan 8.210 nan 0.000 0.487 167 D N 2.968 123.298 120.400 -0.117 0.000 2.423 167 D HA 0.099 4.740 4.640 0.002 0.000 0.255 167 D C 0.576 176.903 176.300 0.045 0.000 1.174 167 D CA -0.527 53.492 54.000 0.033 0.000 1.008 167 D CB 0.718 41.640 40.800 0.203 0.000 1.101 167 D HN 0.290 nan 8.370 nan 0.000 0.516 168 D N -0.936 119.541 120.400 0.128 0.000 2.158 168 D HA -0.221 4.420 4.640 0.002 0.000 0.197 168 D C 1.776 178.059 176.300 -0.028 0.000 0.995 168 D CA 1.971 55.977 54.000 0.010 0.000 0.846 168 D CB -0.145 40.670 40.800 0.025 0.000 0.941 168 D HN 0.778 nan 8.370 nan 0.000 0.456 169 E N 1.001 121.202 120.200 0.002 0.000 2.017 169 E HA -0.263 4.088 4.350 0.002 0.000 0.193 169 E C 2.014 178.601 176.600 -0.023 0.000 0.997 169 E CA 1.094 57.489 56.400 -0.009 0.000 0.804 169 E CB -0.450 29.254 29.700 0.006 0.000 0.757 169 E HN 0.279 nan 8.360 nan 0.000 0.448 170 E N 0.555 120.744 120.200 -0.018 0.000 2.160 170 E HA -0.167 4.184 4.350 0.002 0.000 0.195 170 E C 2.179 178.757 176.600 -0.036 0.000 0.991 170 E CA 1.274 57.664 56.400 -0.016 0.000 0.810 170 E CB 0.078 29.775 29.700 -0.005 0.000 0.742 170 E HN 0.227 nan 8.360 nan 0.000 0.466 171 V N 1.454 121.297 119.914 -0.118 0.000 2.469 171 V HA -0.274 3.847 4.120 0.002 0.000 0.251 171 V C 2.250 178.272 176.094 -0.120 0.000 1.064 171 V CA 1.633 63.773 62.300 -0.267 0.000 1.066 171 V CB -0.446 31.049 31.823 -0.547 0.000 0.667 171 V HN 0.204 nan 8.190 nan 0.000 0.461 172 K N 0.243 120.598 120.400 -0.074 0.000 2.062 172 K HA -0.053 4.268 4.320 0.002 0.000 0.205 172 K C 2.275 178.876 176.600 0.001 0.000 1.051 172 K CA 1.100 57.369 56.287 -0.030 0.000 0.941 172 K CB -0.376 32.108 32.500 -0.027 0.000 0.719 172 K HN 0.473 nan 8.250 nan 0.000 0.440 173 R N 0.866 121.368 120.500 0.004 0.000 2.080 173 R HA -0.052 4.289 4.340 0.002 0.000 0.236 173 R C 2.604 178.924 176.300 0.033 0.000 1.137 173 R CA 1.134 57.243 56.100 0.015 0.000 0.943 173 R CB -0.752 29.555 30.300 0.013 0.000 0.846 173 R HN 0.123 nan 8.270 nan 0.000 0.431 174 L N 0.865 122.123 121.223 0.059 0.000 1.990 174 L HA -0.212 4.129 4.340 0.002 0.000 0.213 174 L C 2.519 179.447 176.870 0.096 0.000 1.072 174 L CA 1.443 56.341 54.840 0.098 0.000 0.755 174 L CB -0.589 41.588 42.059 0.197 0.000 0.889 174 L HN 0.185 nan 8.230 nan 0.000 0.432 175 I N -0.534 120.113 120.570 0.128 0.000 2.623 175 I HA -0.307 3.863 4.170 0.002 0.000 0.261 175 I C 2.642 178.785 176.117 0.042 0.000 1.204 175 I CA 0.991 62.350 61.300 0.099 0.000 1.444 175 I CB -0.307 37.755 38.000 0.104 0.000 1.094 175 I HN 0.288 nan 8.210 nan 0.000 0.451 176 R N 1.578 122.098 120.500 0.033 0.000 2.072 176 R HA -0.064 4.277 4.340 0.002 0.000 0.214 176 R C 2.149 178.456 176.300 0.011 0.000 1.168 176 R CA 1.302 57.412 56.100 0.017 0.000 1.020 176 R CB -0.269 30.039 30.300 0.013 0.000 0.914 176 R HN 0.447 nan 8.270 nan 0.000 0.449 177 E N 0.575 120.784 120.200 0.014 0.000 2.435 177 E HA -0.053 4.298 4.350 0.002 0.000 0.195 177 E C -0.147 176.456 176.600 0.005 0.000 1.029 177 E CA -0.063 56.342 56.400 0.009 0.000 0.865 177 E CB -0.130 29.576 29.700 0.010 0.000 0.833 177 E HN 0.139 nan 8.360 nan 0.000 0.510 178 L N 2.990 124.217 121.223 0.008 0.000 2.410 178 L HA 0.091 4.432 4.340 0.002 0.000 0.273 178 L C -0.197 176.660 176.870 -0.023 0.000 1.152 178 L CA 0.146 54.982 54.840 -0.007 0.000 0.855 178 L CB 0.981 43.035 42.059 -0.010 0.000 1.129 178 L HN -0.023 nan 8.230 nan 0.000 0.463 179 D N 4.036 124.420 120.400 -0.026 0.000 2.382 179 D HA -0.083 4.558 4.640 0.002 0.000 0.259 179 D C 1.344 177.618 176.300 -0.045 0.000 1.224 179 D CA -0.039 53.943 54.000 -0.029 0.000 0.894 179 D CB 0.837 41.622 40.800 -0.024 0.000 1.127 179 D HN 0.682 nan 8.370 nan 0.000 0.487 180 I N 4.978 125.521 120.570 -0.046 0.000 2.248 180 I HA -0.282 3.889 4.170 0.002 0.000 0.248 180 I C 2.033 178.115 176.117 -0.059 0.000 1.107 180 I CA 1.592 62.856 61.300 -0.061 0.000 1.373 180 I CB -0.109 37.860 38.000 -0.051 0.000 1.055 180 I HN 0.519 nan 8.210 nan 0.000 0.418 181 A N -0.955 121.839 122.820 -0.043 0.000 2.239 181 A HA -0.085 4.236 4.320 0.002 0.000 0.209 181 A C 1.526 179.085 177.584 -0.042 0.000 1.171 181 A CA 1.242 53.257 52.037 -0.037 0.000 0.768 181 A CB -0.595 18.389 19.000 -0.027 0.000 0.790 181 A HN 0.468 nan 8.150 nan 0.000 0.478 182 D N -0.285 120.084 120.400 -0.053 0.000 2.368 182 D HA 0.183 4.824 4.640 0.002 0.000 0.218 182 D C -0.284 175.964 176.300 -0.086 0.000 1.112 182 D CA 0.254 54.219 54.000 -0.058 0.000 0.834 182 D CB 0.608 41.377 40.800 -0.051 0.000 0.953 182 D HN 0.140 nan 8.370 nan 0.000 0.505 183 V N 2.328 122.184 119.914 -0.097 0.000 2.407 183 V HA 0.206 4.327 4.120 0.002 0.000 0.278 183 V C -2.125 173.925 176.094 -0.073 0.000 1.037 183 V CA -1.849 60.371 62.300 -0.132 0.000 0.900 183 V CB 1.399 33.118 31.823 -0.174 0.000 0.983 183 V HN -0.133 nan 8.190 nan 0.000 0.459 184 P HA 0.160 nan 4.420 nan 0.000 0.256 184 P C 0.956 178.264 177.300 0.013 0.000 1.173 184 P CA 1.572 64.645 63.100 -0.045 0.000 0.768 184 P CB 0.239 31.894 31.700 -0.074 0.000 0.758 185 G N 3.416 112.209 108.800 -0.010 0.000 2.253 185 G HA2 -0.175 3.786 3.960 0.002 0.000 0.209 185 G HA3 -0.175 3.786 3.960 0.002 0.000 0.209 185 G C 0.060 174.967 174.900 0.012 0.000 0.997 185 G CA -0.566 44.528 45.100 -0.011 0.000 0.640 185 G HN 0.467 nan 8.290 nan 0.000 0.496 186 I N 3.336 123.914 120.570 0.014 0.000 2.256 186 I HA 0.465 4.636 4.170 0.002 0.000 0.294 186 I C 1.391 177.500 176.117 -0.013 0.000 1.127 186 I CA -0.292 61.009 61.300 0.002 0.000 1.247 186 I CB -0.252 37.742 38.000 -0.010 0.000 1.460 186 I HN 0.178 nan 8.210 nan 0.000 0.511 187 G N 4.389 113.181 108.800 -0.014 0.000 2.588 187 G HA2 0.110 4.071 3.960 0.002 0.000 0.281 187 G HA3 0.110 4.071 3.960 0.002 0.000 0.281 187 G C 0.982 175.872 174.900 -0.016 0.000 1.236 187 G CA -0.441 44.649 45.100 -0.017 0.000 0.969 187 G HN 0.526 nan 8.290 nan 0.000 0.504 188 N N -0.557 118.133 118.700 -0.016 0.000 2.091 188 N HA -0.150 4.591 4.740 0.002 0.000 0.193 188 N C 2.221 177.722 175.510 -0.015 0.000 1.021 188 N CA 1.172 54.213 53.050 -0.015 0.000 0.862 188 N CB -0.094 38.384 38.487 -0.014 0.000 1.018 188 N HN 0.482 nan 8.380 nan 0.000 0.429 189 I N 0.513 121.074 120.570 -0.015 0.000 2.353 189 I HA -0.164 4.007 4.170 0.002 0.000 0.248 189 I C 1.887 177.995 176.117 -0.015 0.000 1.119 189 I CA 0.953 62.244 61.300 -0.015 0.000 1.417 189 I CB -0.254 37.737 38.000 -0.015 0.000 1.078 189 I HN 0.061 nan 8.210 nan 0.000 0.421 190 T N 0.483 115.028 114.554 -0.014 0.000 2.985 190 T HA 0.050 4.401 4.350 0.002 0.000 0.266 190 T C 1.994 176.685 174.700 -0.014 0.000 1.076 190 T CA 1.018 63.111 62.100 -0.013 0.000 1.135 190 T CB -0.004 68.861 68.868 -0.006 0.000 0.890 190 T HN 0.411 nan 8.240 nan 0.000 0.480 191 A N 1.430 124.241 122.820 -0.015 0.000 1.898 191 A HA -0.097 4.224 4.320 0.002 0.000 0.216 191 A C 2.154 179.728 177.584 -0.017 0.000 1.181 191 A CA 1.726 53.753 52.037 -0.018 0.000 0.620 191 A CB -0.454 18.535 19.000 -0.018 0.000 0.819 191 A HN 0.562 nan 8.150 nan 0.000 0.442 192 E N -0.123 120.067 120.200 -0.016 0.000 2.107 192 E HA -0.144 4.207 4.350 0.002 0.000 0.191 192 E C 1.910 178.500 176.600 -0.016 0.000 0.982 192 E CA 1.008 57.399 56.400 -0.015 0.000 0.809 192 E CB -0.068 29.624 29.700 -0.014 0.000 0.756 192 E HN 0.569 nan 8.360 nan 0.000 0.459 193 K N 0.276 120.665 120.400 -0.017 0.000 2.103 193 K HA -0.138 4.183 4.320 0.002 0.000 0.207 193 K C 2.146 178.734 176.600 -0.021 0.000 1.048 193 K CA 1.086 57.361 56.287 -0.020 0.000 0.930 193 K CB -0.111 32.377 32.500 -0.021 0.000 0.716 193 K HN 0.255 nan 8.250 nan 0.000 0.444 194 L N 0.817 122.028 121.223 -0.020 0.000 2.291 194 L HA -0.118 4.223 4.340 0.002 0.000 0.214 194 L C 2.189 179.048 176.870 -0.019 0.000 1.120 194 L CA 0.640 55.467 54.840 -0.021 0.000 0.799 194 L CB -0.213 41.832 42.059 -0.023 0.000 0.925 194 L HN 0.049 nan 8.230 nan 0.000 0.446 195 K N 0.807 121.197 120.400 -0.017 0.000 2.062 195 K HA -0.086 4.235 4.320 0.002 0.000 0.205 195 K C 1.882 178.474 176.600 -0.014 0.000 1.051 195 K CA 1.098 57.376 56.287 -0.015 0.000 0.941 195 K CB -0.185 32.307 32.500 -0.014 0.000 0.719 195 K HN 0.278 nan 8.250 nan 0.000 0.440 196 K N 0.816 121.207 120.400 -0.015 0.000 2.442 196 K HA -0.040 4.281 4.320 0.002 0.000 0.199 196 K C 1.613 178.203 176.600 -0.015 0.000 1.044 196 K CA 0.649 56.928 56.287 -0.015 0.000 0.941 196 K CB -0.016 32.475 32.500 -0.016 0.000 0.759 196 K HN 0.094 nan 8.250 nan 0.000 0.472 197 L N -0.625 120.588 121.223 -0.017 0.000 2.693 197 L HA 0.181 4.522 4.340 0.002 0.000 0.235 197 L C 0.809 177.671 176.870 -0.013 0.000 1.127 197 L CA -0.085 54.745 54.840 -0.016 0.000 0.914 197 L CB 0.465 42.512 42.059 -0.021 0.000 1.193 197 L HN 0.307 nan 8.230 nan 0.000 0.502 198 G N 1.680 110.473 108.800 -0.013 0.000 2.221 198 G HA2 -0.288 3.673 3.960 0.002 0.000 0.265 198 G HA3 -0.288 3.673 3.960 0.002 0.000 0.265 198 G C 0.099 174.992 174.900 -0.011 0.000 1.041 198 G CA -0.016 45.077 45.100 -0.011 0.000 0.807 198 G HN 0.334 nan 8.290 nan 0.000 0.502 199 I N 0.650 121.212 120.570 -0.014 0.000 2.297 199 I HA 0.250 4.421 4.170 0.002 0.000 0.291 199 I C 0.589 176.695 176.117 -0.019 0.000 1.033 199 I CA -0.671 60.619 61.300 -0.016 0.000 1.253 199 I CB 0.893 38.882 38.000 -0.020 0.000 1.396 199 I HN 0.060 nan 8.210 nan 0.000 0.476 200 N N 5.430 124.119 118.700 -0.018 0.000 2.181 200 N HA 0.166 4.907 4.740 0.002 0.000 0.207 200 N C -0.118 175.378 175.510 -0.022 0.000 1.182 200 N CA 0.036 53.074 53.050 -0.019 0.000 0.893 200 N CB 1.061 39.540 38.487 -0.014 0.000 1.032 200 N HN 0.484 nan 8.380 nan 0.000 0.513 201 K N 0.251 120.638 120.400 -0.023 0.000 2.509 201 K HA 0.358 4.679 4.320 0.002 0.000 0.266 201 K C 1.026 177.607 176.600 -0.032 0.000 0.987 201 K CA -0.639 55.633 56.287 -0.025 0.000 0.868 201 K CB 1.583 34.075 32.500 -0.013 0.000 1.421 201 K HN -0.204 nan 8.250 nan 0.000 0.444 202 L N 0.828 122.027 121.223 -0.040 0.000 2.079 202 L HA -0.194 4.147 4.340 0.002 0.000 0.210 202 L C 2.326 179.180 176.870 -0.026 0.000 1.081 202 L CA 1.174 55.983 54.840 -0.052 0.000 0.752 202 L CB -0.309 41.717 42.059 -0.055 0.000 0.896 202 L HN 0.456 nan 8.230 nan 0.000 0.433 203 V N 0.129 120.037 119.914 -0.009 0.000 2.392 203 V HA -0.320 3.801 4.120 0.002 0.000 0.249 203 V C 1.998 178.091 176.094 -0.001 0.000 1.059 203 V CA 2.236 64.536 62.300 0.000 0.000 1.051 203 V CB -0.363 31.463 31.823 0.004 0.000 0.658 203 V HN 0.486 nan 8.190 nan 0.000 0.455 204 D N 0.198 120.595 120.400 -0.006 0.000 2.228 204 D HA -0.158 4.483 4.640 0.002 0.000 0.203 204 D C 2.254 178.554 176.300 0.000 0.000 0.988 204 D CA 1.942 55.940 54.000 -0.004 0.000 0.864 204 D CB -0.481 40.313 40.800 -0.009 0.000 0.928 204 D HN 0.738 nan 8.370 nan 0.000 0.469 205 T N -1.467 113.086 114.554 -0.003 0.000 3.007 205 T HA -0.039 4.312 4.350 0.002 0.000 0.270 205 T C 2.176 176.893 174.700 0.027 0.000 1.107 205 T CA 0.388 62.493 62.100 0.008 0.000 1.118 205 T CB -0.325 68.542 68.868 -0.002 0.000 0.889 205 T HN 0.166 nan 8.240 nan 0.000 0.506 206 L N 1.667 122.902 121.223 0.020 0.000 2.131 206 L HA 0.028 4.369 4.340 0.002 0.000 0.206 206 L C 2.983 179.869 176.870 0.028 0.000 1.087 206 L CA 1.329 56.185 54.840 0.026 0.000 0.767 206 L CB -0.559 41.510 42.059 0.017 0.000 0.917 206 L HN 0.441 nan 8.230 nan 0.000 0.441 207 S N -1.025 114.688 115.700 0.020 0.000 2.528 207 S HA 0.171 4.642 4.470 0.002 0.000 0.219 207 S C 0.859 175.472 174.600 0.022 0.000 0.985 207 S CA -0.148 58.063 58.200 0.019 0.000 0.914 207 S CB -0.221 62.986 63.200 0.011 0.000 0.776 207 S HN 0.161 nan 8.310 nan 0.000 0.526 208 I N 2.265 122.850 120.570 0.026 0.000 2.577 208 I HA 0.239 4.410 4.170 0.002 0.000 0.300 208 I C -0.004 176.142 176.117 0.048 0.000 0.990 208 I CA -0.719 60.596 61.300 0.025 0.000 1.283 208 I CB 0.972 38.979 38.000 0.012 0.000 1.411 208 I HN 0.095 nan 8.210 nan 0.000 0.515 209 E N 4.561 124.787 120.200 0.043 0.000 2.299 209 E HA -0.037 4.314 4.350 0.002 0.000 0.272 209 E C 0.519 177.174 176.600 0.093 0.000 1.043 209 E CA 0.052 56.495 56.400 0.072 0.000 0.895 209 E CB 0.486 30.215 29.700 0.048 0.000 1.011 209 E HN 0.434 nan 8.360 nan 0.000 0.432 210 F N 4.624 124.575 119.950 0.002 0.000 2.037 210 F HA -0.360 4.167 4.527 -0.001 0.000 0.296 210 F C 1.517 177.320 175.800 0.004 0.000 1.132 210 F CA 2.303 60.306 58.000 0.004 0.000 1.211 210 F CB -0.002 39.001 39.000 0.006 0.000 0.951 210 F HN 0.458 nan 8.300 nan 0.000 0.503 211 D N 0.054 120.440 120.400 -0.023 0.000 2.254 211 D HA -0.253 4.388 4.640 0.002 0.000 0.201 211 D C 2.182 178.381 176.300 -0.167 0.000 0.998 211 D CA 1.640 55.561 54.000 -0.133 0.000 0.885 211 D CB -0.388 40.428 40.800 0.026 0.000 0.915 211 D HN 0.460 nan 8.370 nan 0.000 0.460 212 K N 0.184 120.515 120.400 -0.116 0.000 2.044 212 K HA -0.090 4.231 4.320 0.002 0.000 0.204 212 K C 2.216 178.735 176.600 -0.134 0.000 1.045 212 K CA 0.152 56.384 56.287 -0.092 0.000 0.951 212 K CB -0.103 32.369 32.500 -0.045 0.000 0.738 212 K HN -0.025 nan 8.250 nan 0.000 0.443 213 L N 2.361 123.488 121.223 -0.161 0.000 1.989 213 L HA -0.178 4.163 4.340 0.002 0.000 0.211 213 L C 2.303 179.021 176.870 -0.253 0.000 1.071 213 L CA 1.957 56.698 54.840 -0.165 0.000 0.749 213 L CB -0.590 41.393 42.059 -0.127 0.000 0.890 213 L HN 0.132 nan 8.230 nan 0.000 0.431 214 K N -0.893 119.210 120.400 -0.496 0.000 2.211 214 K HA -0.134 4.186 4.320 0.002 0.000 0.204 214 K C 1.544 177.985 176.600 -0.266 0.000 1.047 214 K CA 1.342 57.310 56.287 -0.530 0.000 0.935 214 K CB -0.441 31.460 32.500 -0.999 0.000 0.728 214 K HN 0.542 nan 8.250 nan 0.000 0.452 215 G N 0.079 108.754 108.800 -0.207 0.000 3.189 215 G HA2 0.014 3.975 3.960 0.002 0.000 0.225 215 G HA3 0.014 3.975 3.960 0.002 0.000 0.225 215 G C 0.894 175.741 174.900 -0.088 0.000 1.159 215 G CA -0.149 44.879 45.100 -0.121 0.000 0.763 215 G HN 0.262 nan 8.290 nan 0.000 0.549 216 M N 0.414 119.958 119.600 -0.093 0.000 2.638 216 M HA 0.403 4.884 4.480 0.002 0.000 0.256 216 M C 1.513 177.780 176.300 -0.054 0.000 1.282 216 M CA 0.826 56.088 55.300 -0.064 0.000 1.155 216 M CB 0.337 32.901 32.600 -0.059 0.000 1.345 216 M HN 0.192 nan 8.290 nan 0.000 0.523 217 I N -2.634 117.898 120.570 -0.063 0.000 4.310 217 I HA 0.640 4.811 4.170 0.002 0.000 0.328 217 I C 0.483 176.576 176.117 -0.040 0.000 1.406 217 I CA -0.090 61.184 61.300 -0.042 0.000 1.174 217 I CB 0.055 38.038 38.000 -0.028 0.000 1.279 217 I HN 0.301 nan 8.210 nan 0.000 0.471 218 G N 2.354 111.118 108.800 -0.060 0.000 2.716 218 G HA2 -0.241 3.720 3.960 0.002 0.000 0.686 218 G HA3 -0.241 3.720 3.960 0.002 0.000 0.686 218 G C 0.185 175.060 174.900 -0.042 0.000 1.337 218 G CA 0.233 45.305 45.100 -0.047 0.000 0.829 218 G HN 0.554 nan 8.290 nan 0.000 0.599 219 E N 0.679 120.868 120.200 -0.018 0.000 2.070 219 E HA -0.136 4.215 4.350 0.002 0.000 0.197 219 E C 2.824 179.486 176.600 0.102 0.000 1.004 219 E CA 2.334 58.763 56.400 0.049 0.000 0.805 219 E CB -0.236 29.519 29.700 0.092 0.000 0.744 219 E HN 1.194 nan 8.360 nan 0.000 0.451 220 A N 1.700 124.563 122.820 0.071 0.000 1.849 220 A HA -0.245 4.076 4.320 0.002 0.000 0.217 220 A C 2.136 179.792 177.584 0.119 0.000 1.202 220 A CA 1.933 54.017 52.037 0.079 0.000 0.629 220 A CB -0.612 18.404 19.000 0.027 0.000 0.834 220 A HN 0.123 nan 8.150 nan 0.000 0.447 221 K N -0.378 120.076 120.400 0.091 0.000 2.059 221 K HA -0.217 4.104 4.320 0.002 0.000 0.212 221 K C 2.328 179.034 176.600 0.176 0.000 1.050 221 K CA 1.573 57.949 56.287 0.148 0.000 0.927 221 K CB -0.884 31.663 32.500 0.077 0.000 0.714 221 K HN 0.498 nan 8.250 nan 0.000 0.447 222 A N 1.750 124.636 122.820 0.110 0.000 1.851 222 A HA -0.225 4.096 4.320 0.002 0.000 0.216 222 A C 2.123 179.831 177.584 0.207 0.000 1.195 222 A CA 2.075 54.181 52.037 0.114 0.000 0.622 222 A CB -0.461 18.553 19.000 0.024 0.000 0.831 222 A HN 0.324 nan 8.150 nan 0.000 0.444 223 K N -1.873 118.687 120.400 0.267 0.000 2.147 223 K HA -0.155 4.166 4.320 0.002 0.000 0.205 223 K C 1.969 178.699 176.600 0.217 0.000 1.049 223 K CA 1.553 57.984 56.287 0.241 0.000 0.936 223 K CB -0.347 32.280 32.500 0.211 0.000 0.722 223 K HN 0.646 nan 8.250 nan 0.000 0.446 224 Y N 1.769 122.123 120.300 0.090 0.000 2.114 224 Y HA -0.164 4.388 4.550 0.003 0.000 0.284 224 Y C 1.728 177.635 175.900 0.012 0.000 1.143 224 Y CA 1.292 59.429 58.100 0.063 0.000 1.135 224 Y CB -0.441 38.027 38.460 0.014 0.000 0.980 224 Y HN -0.099 nan 8.280 nan 0.000 0.499 225 L N -0.369 120.730 121.223 -0.205 0.000 2.131 225 L HA -0.219 4.122 4.340 0.002 0.000 0.210 225 L C 2.464 179.238 176.870 -0.160 0.000 1.092 225 L CA 1.348 55.999 54.840 -0.316 0.000 0.759 225 L CB -0.514 41.456 42.059 -0.148 0.000 0.903 225 L HN 0.296 nan 8.230 nan 0.000 0.435 226 I N -0.447 120.107 120.570 -0.027 0.000 2.163 226 I HA -0.278 3.893 4.170 0.002 0.000 0.240 226 I C 2.766 178.896 176.117 0.022 0.000 1.081 226 I CA 1.540 62.853 61.300 0.021 0.000 1.353 226 I CB -0.317 37.730 38.000 0.078 0.000 1.054 226 I HN 0.311 nan 8.210 nan 0.000 0.407 227 S N 1.318 117.051 115.700 0.055 0.000 2.383 227 S HA -0.177 4.294 4.470 0.002 0.000 0.229 227 S C 2.002 176.673 174.600 0.118 0.000 1.030 227 S CA 1.103 59.370 58.200 0.111 0.000 1.002 227 S CB -0.950 62.375 63.200 0.208 0.000 0.829 227 S HN 0.378 nan 8.310 nan 0.000 0.467 228 L N 1.293 122.517 121.223 0.001 0.000 2.027 228 L HA -0.037 4.304 4.340 0.002 0.000 0.206 228 L C 3.181 180.086 176.870 0.059 0.000 1.074 228 L CA 1.255 56.078 54.840 -0.029 0.000 0.745 228 L CB -0.828 40.998 42.059 -0.389 0.000 0.898 228 L HN 0.469 nan 8.230 nan 0.000 0.433 229 A N -0.106 122.710 122.820 -0.007 0.000 1.972 229 A HA -0.168 4.153 4.320 0.002 0.000 0.219 229 A C 2.269 179.880 177.584 0.046 0.000 1.169 229 A CA 1.257 53.306 52.037 0.021 0.000 0.635 229 A CB -0.408 18.587 19.000 -0.008 0.000 0.810 229 A HN 0.340 nan 8.150 nan 0.000 0.446 230 R N -1.215 119.313 120.500 0.047 0.000 2.299 230 R HA -0.006 4.335 4.340 0.002 0.000 0.197 230 R C 0.098 176.429 176.300 0.052 0.000 0.971 230 R CA 0.625 56.750 56.100 0.042 0.000 1.030 230 R CB -0.034 30.288 30.300 0.035 0.000 0.932 230 R HN 0.464 nan 8.270 nan 0.000 0.477 231 D N 1.527 121.979 120.400 0.087 0.000 2.907 231 D HA -0.168 4.473 4.640 0.002 0.000 0.226 231 D C -0.008 176.340 176.300 0.081 0.000 1.141 231 D CA 1.408 55.456 54.000 0.080 0.000 0.779 231 D CB -0.991 39.815 40.800 0.009 0.000 1.095 231 D HN 0.728 nan 8.370 nan 0.000 0.430 232 E N -0.728 119.538 120.200 0.110 0.000 2.812 232 E HA 0.057 4.408 4.350 0.002 0.000 0.211 232 E C -0.115 176.549 176.600 0.107 0.000 0.986 232 E CA -0.816 55.632 56.400 0.079 0.000 1.119 232 E CB 0.002 29.728 29.700 0.044 0.000 1.046 232 E HN 0.371 nan 8.360 nan 0.000 0.474 233 Y N 1.848 122.188 120.300 0.066 0.000 2.316 233 Y HA 0.405 4.955 4.550 0.001 0.000 0.331 233 Y C -0.533 175.416 175.900 0.082 0.000 1.083 233 Y CA -0.282 57.865 58.100 0.080 0.000 1.206 233 Y CB 1.109 39.628 38.460 0.098 0.000 1.195 233 Y HN 0.131 nan 8.280 nan 0.000 0.497 234 N N 3.557 121.856 118.700 -0.669 0.000 2.658 234 N HA 0.067 4.808 4.740 0.002 0.000 0.238 234 N C -1.929 173.305 175.510 -0.460 0.000 1.495 234 N CA -0.262 52.533 53.050 -0.425 0.000 0.883 234 N CB 0.103 38.502 38.487 -0.147 0.000 1.463 234 N HN 0.520 nan 8.380 nan 0.000 0.531 235 E N 1.187 120.944 120.200 -0.738 0.000 2.373 235 E HA 0.248 4.599 4.350 0.002 0.000 0.267 235 E C -2.057 174.427 176.600 -0.192 0.000 1.032 235 E CA -1.371 54.804 56.400 -0.374 0.000 0.889 235 E CB 0.234 29.762 29.700 -0.287 0.000 0.984 235 E HN 0.418 nan 8.360 nan 0.000 0.425 236 P HA 0.224 nan 4.420 nan 0.000 0.276 236 P C -0.251 177.019 177.300 -0.049 0.000 1.244 236 P CA -0.600 62.461 63.100 -0.064 0.000 0.801 236 P CB 0.746 32.419 31.700 -0.046 0.000 1.006 237 I N 1.848 122.410 120.570 -0.015 0.000 2.436 237 I HA 0.160 4.331 4.170 0.002 0.000 0.289 237 I C 1.358 177.487 176.117 0.020 0.000 1.083 237 I CA 0.286 61.593 61.300 0.013 0.000 1.372 237 I CB -0.512 37.525 38.000 0.062 0.000 1.408 237 I HN 0.291 nan 8.210 nan 0.000 0.516 238 R N 4.441 124.953 120.500 0.020 0.000 2.589 238 R HA 0.490 4.831 4.340 0.002 0.000 0.293 238 R C -0.844 175.482 176.300 0.044 0.000 0.963 238 R CA -0.533 55.581 56.100 0.024 0.000 0.905 238 R CB 1.168 31.474 30.300 0.009 0.000 1.144 238 R HN 0.569 nan 8.270 nan 0.000 0.459 239 T N 5.163 119.742 114.554 0.040 0.000 2.987 239 T HA 0.206 4.557 4.350 0.002 0.000 0.288 239 T C 0.233 174.960 174.700 0.045 0.000 0.981 239 T CA -0.242 61.886 62.100 0.047 0.000 1.031 239 T CB -0.178 68.714 68.868 0.039 0.000 0.976 239 T HN 0.387 nan 8.240 nan 0.000 0.612 240 R N 1.691 122.222 120.500 0.053 0.000 2.734 240 R HA 0.400 4.741 4.340 0.002 0.000 0.266 240 R C -0.424 175.908 176.300 0.053 0.000 1.044 240 R CA -0.305 55.825 56.100 0.051 0.000 1.128 240 R CB 0.492 30.826 30.300 0.057 0.000 1.010 240 R HN 0.307 nan 8.270 nan 0.000 0.461 241 V N 3.496 123.444 119.914 0.057 0.000 2.531 241 V HA 0.244 4.365 4.120 0.002 0.000 0.301 241 V C 0.154 176.305 176.094 0.094 0.000 1.034 241 V CA -1.033 61.309 62.300 0.070 0.000 0.865 241 V CB 1.764 33.629 31.823 0.071 0.000 0.995 241 V HN 0.648 nan 8.190 nan 0.000 0.424 242 R N 3.094 123.663 120.500 0.116 0.000 2.537 242 R HA 0.087 4.428 4.340 0.002 0.000 0.281 242 R C 0.537 176.988 176.300 0.251 0.000 0.988 242 R CA 0.436 56.636 56.100 0.167 0.000 1.077 242 R CB 0.344 30.750 30.300 0.178 0.000 0.932 242 R HN 0.677 nan 8.270 nan 0.000 0.409 243 K N 0.214 120.703 120.400 0.149 0.000 2.402 243 K HA 0.172 4.493 4.320 0.002 0.000 0.203 243 K C -0.081 176.392 176.600 -0.211 0.000 1.077 243 K CA 0.114 56.398 56.287 -0.007 0.000 1.051 243 K CB 0.931 33.406 32.500 -0.043 0.000 0.907 243 K HN 0.285 nan 8.250 nan 0.000 0.554 244 S N 0.433 116.144 115.700 0.019 0.000 2.550 244 S HA 0.597 5.067 4.470 0.002 0.000 0.270 244 S C -1.599 173.133 174.600 0.221 0.000 1.145 244 S CA -0.646 57.564 58.200 0.016 0.000 0.852 244 S CB 1.581 64.761 63.200 -0.033 0.000 1.119 244 S HN 0.083 nan 8.310 nan 0.000 0.465 245 I N 1.652 122.388 120.570 0.276 0.000 2.680 245 I HA 0.673 4.844 4.170 0.002 0.000 0.291 245 I C 0.085 176.358 176.117 0.259 0.000 1.244 245 I CA -0.286 61.177 61.300 0.271 0.000 1.042 245 I CB 2.252 40.440 38.000 0.313 0.000 1.277 245 I HN 0.796 nan 8.210 nan 0.000 0.423 246 G N 4.184 113.095 108.800 0.184 0.000 2.548 246 G HA2 0.779 4.740 3.960 0.002 0.000 0.301 246 G HA3 0.779 4.740 3.960 0.002 0.000 0.301 246 G C -2.049 172.930 174.900 0.131 0.000 1.349 246 G CA -0.734 44.462 45.100 0.161 0.000 0.792 246 G HN 0.579 nan 8.290 nan 0.000 0.481 247 R N -0.994 119.569 120.500 0.106 0.000 2.604 247 R HA 0.687 5.028 4.340 0.002 0.000 0.270 247 R C -1.736 174.605 176.300 0.069 0.000 1.052 247 R CA -0.611 55.547 56.100 0.097 0.000 0.902 247 R CB 1.568 31.943 30.300 0.125 0.000 1.233 247 R HN 0.510 nan 8.270 nan 0.000 0.455 248 I N 4.715 125.319 120.570 0.057 0.000 2.545 248 I HA 0.546 4.717 4.170 0.002 0.000 0.292 248 I C -0.485 175.655 176.117 0.038 0.000 1.040 248 I CA -1.234 60.087 61.300 0.036 0.000 1.068 248 I CB 2.151 40.161 38.000 0.017 0.000 1.251 248 I HN 0.496 nan 8.210 nan 0.000 0.424 249 V N 0.940 120.870 119.914 0.026 0.000 3.001 249 V HA 0.683 4.804 4.120 0.002 0.000 0.314 249 V C -0.313 175.737 176.094 -0.074 0.000 1.099 249 V CA -0.447 61.864 62.300 0.019 0.000 0.989 249 V CB 1.830 33.710 31.823 0.096 0.000 1.040 249 V HN 0.695 nan 8.190 nan 0.000 0.434 250 T N 4.340 118.834 114.554 -0.100 0.000 2.867 250 T HA 0.628 4.979 4.350 0.002 0.000 0.282 250 T C -0.061 174.419 174.700 -0.367 0.000 1.000 250 T CA -0.374 61.614 62.100 -0.187 0.000 1.042 250 T CB 1.167 69.966 68.868 -0.114 0.000 0.973 250 T HN 0.719 nan 8.240 nan 0.000 0.465 251 M N 2.129 121.406 119.600 -0.537 0.000 2.359 251 M HA 0.365 4.846 4.480 0.002 0.000 0.322 251 M C 1.111 177.260 176.300 -0.251 0.000 1.166 251 M CA -0.890 53.927 55.300 -0.804 0.000 1.067 251 M CB 0.921 33.007 32.600 -0.858 0.000 1.523 251 M HN 0.374 nan 8.290 nan 0.000 0.467 252 K N 0.970 121.344 120.400 -0.044 0.000 2.211 252 K HA -0.094 4.227 4.320 0.002 0.000 0.204 252 K C -0.101 176.517 176.600 0.030 0.000 1.047 252 K CA 1.251 57.564 56.287 0.043 0.000 0.935 252 K CB -0.138 32.434 32.500 0.120 0.000 0.728 252 K HN 0.628 nan 8.250 nan 0.000 0.452 253 R N -1.170 119.335 120.500 0.008 0.000 2.629 253 R HA 0.340 4.681 4.340 0.002 0.000 0.266 253 R C -1.364 174.931 176.300 -0.009 0.000 1.051 253 R CA -0.999 55.110 56.100 0.016 0.000 0.895 253 R CB 0.379 30.704 30.300 0.043 0.000 1.246 253 R HN -0.262 nan 8.270 nan 0.000 0.459 254 N N 0.607 119.302 118.700 -0.008 0.000 2.329 254 N HA 0.246 4.987 4.740 0.002 0.000 0.237 254 N C -0.666 174.843 175.510 -0.002 0.000 1.258 254 N CA 0.580 53.621 53.050 -0.016 0.000 0.866 254 N CB 0.813 39.296 38.487 -0.007 0.000 1.102 254 N HN 0.632 nan 8.380 nan 0.000 0.440 255 S N -0.135 115.562 115.700 -0.005 0.000 2.595 255 S HA 0.488 4.959 4.470 0.002 0.000 0.270 255 S C -0.916 173.687 174.600 0.004 0.000 1.145 255 S CA -0.809 57.396 58.200 0.008 0.000 0.825 255 S CB 0.889 64.104 63.200 0.025 0.000 1.107 255 S HN 0.604 nan 8.310 nan 0.000 0.461 256 R N 1.040 121.544 120.500 0.008 0.000 2.590 256 R HA 0.267 4.607 4.340 0.002 0.000 0.410 256 R C -0.334 175.971 176.300 0.007 0.000 1.010 256 R CA -0.377 55.726 56.100 0.005 0.000 1.155 256 R CB 0.391 30.693 30.300 0.004 0.000 1.455 256 R HN 0.519 nan 8.270 nan 0.000 0.567 257 N N 1.952 120.659 118.700 0.012 0.000 2.420 257 N HA 0.012 4.752 4.740 0.002 0.000 0.249 257 N C 0.940 176.454 175.510 0.007 0.000 1.033 257 N CA -0.048 53.008 53.050 0.011 0.000 0.944 257 N CB 1.337 39.833 38.487 0.015 0.000 1.113 257 N HN 0.053 nan 8.380 nan 0.000 0.502 258 L N 4.192 125.415 121.223 0.001 0.000 1.997 258 L HA -0.162 4.179 4.340 0.002 0.000 0.216 258 L C 1.913 178.766 176.870 -0.028 0.000 1.074 258 L CA 1.888 56.722 54.840 -0.011 0.000 0.763 258 L CB -0.296 41.761 42.059 -0.003 0.000 0.890 258 L HN 0.572 nan 8.230 nan 0.000 0.434 259 E N -0.036 120.152 120.200 -0.019 0.000 2.204 259 E HA -0.220 4.131 4.350 0.002 0.000 0.195 259 E C 1.874 178.450 176.600 -0.040 0.000 0.990 259 E CA 1.341 57.723 56.400 -0.031 0.000 0.821 259 E CB -0.139 29.554 29.700 -0.011 0.000 0.750 259 E HN 0.824 nan 8.360 nan 0.000 0.477 260 E N -0.439 119.755 120.200 -0.011 0.000 2.479 260 E HA 0.079 4.430 4.350 0.002 0.000 0.193 260 E C 1.749 178.388 176.600 0.066 0.000 1.049 260 E CA 0.065 56.472 56.400 0.011 0.000 0.870 260 E CB 0.093 29.817 29.700 0.041 0.000 0.944 260 E HN 0.211 nan 8.360 nan 0.000 0.492 261 I N 0.794 121.387 120.570 0.038 0.000 3.339 261 I HA -0.026 4.145 4.170 0.002 0.000 0.285 261 I C 2.090 178.197 176.117 -0.016 0.000 1.201 261 I CA -0.028 61.334 61.300 0.105 0.000 1.434 261 I CB 0.094 38.118 38.000 0.041 0.000 1.152 261 I HN -0.039 nan 8.210 nan 0.000 0.443 262 K N 1.388 121.670 120.400 -0.197 0.000 2.034 262 K HA -0.205 4.116 4.320 0.002 0.000 0.214 262 K C -0.516 175.723 176.600 -0.602 0.000 1.051 262 K CA 1.958 57.925 56.287 -0.534 0.000 0.931 262 K CB -1.369 30.757 32.500 -0.623 0.000 0.715 262 K HN 0.218 nan 8.250 nan 0.000 0.446 263 P HA -0.188 nan 4.420 nan 0.000 0.216 263 P C 0.915 178.091 177.300 -0.206 0.000 1.154 263 P CA 1.443 64.378 63.100 -0.274 0.000 0.865 263 P CB -0.053 31.430 31.700 -0.362 0.000 0.789 264 Y N -1.380 118.884 120.300 -0.060 0.000 2.220 264 Y HA -0.091 4.460 4.550 0.002 0.000 0.291 264 Y C 2.257 178.152 175.900 -0.007 0.000 1.129 264 Y CA 0.673 58.763 58.100 -0.017 0.000 1.161 264 Y CB -1.405 37.040 38.460 -0.025 0.000 0.997 264 Y HN -0.125 nan 8.280 nan 0.000 0.522 265 L N -0.993 120.280 121.223 0.085 0.000 2.046 265 L HA -0.181 4.160 4.340 0.002 0.000 0.208 265 L C 1.899 178.864 176.870 0.158 0.000 1.077 265 L CA 1.754 56.627 54.840 0.055 0.000 0.747 265 L CB -0.981 41.051 42.059 -0.046 0.000 0.896 265 L HN 0.049 nan 8.230 nan 0.000 0.432 266 F N 0.149 120.104 119.950 0.009 0.000 2.186 266 F HA -0.076 4.451 4.527 0.001 0.000 0.299 266 F C 2.813 178.612 175.800 -0.003 0.000 1.090 266 F CA 1.362 59.334 58.000 -0.047 0.000 1.307 266 F CB -1.129 37.982 39.000 0.185 0.000 1.019 266 F HN 0.179 nan 8.300 nan 0.000 0.489 267 R N 0.481 121.124 120.500 0.238 0.000 2.081 267 R HA -0.122 4.219 4.340 0.002 0.000 0.235 267 R C 2.334 178.726 176.300 0.153 0.000 1.131 267 R CA 1.313 57.515 56.100 0.170 0.000 0.960 267 R CB -0.408 29.971 30.300 0.132 0.000 0.856 267 R HN 0.184 nan 8.270 nan 0.000 0.436 268 A N 1.001 123.912 122.820 0.151 0.000 1.940 268 A HA -0.153 4.168 4.320 0.002 0.000 0.219 268 A C 2.131 179.812 177.584 0.163 0.000 1.176 268 A CA 1.396 53.517 52.037 0.140 0.000 0.631 268 A CB -0.473 18.596 19.000 0.114 0.000 0.814 268 A HN 0.379 nan 8.150 nan 0.000 0.446 269 I N -0.721 119.928 120.570 0.132 0.000 2.394 269 I HA -0.167 4.003 4.170 0.002 0.000 0.251 269 I C 2.470 178.708 176.117 0.200 0.000 1.136 269 I CA 0.952 62.346 61.300 0.158 0.000 1.425 269 I CB -0.241 37.689 38.000 -0.117 0.000 1.079 269 I HN 0.311 nan 8.210 nan 0.000 0.425 270 E N 0.934 121.224 120.200 0.150 0.000 2.028 270 E HA -0.208 4.143 4.350 0.002 0.000 0.191 270 E C 2.022 178.759 176.600 0.229 0.000 0.988 270 E CA 1.271 57.788 56.400 0.194 0.000 0.799 270 E CB -0.197 29.604 29.700 0.167 0.000 0.755 270 E HN 0.539 nan 8.360 nan 0.000 0.447 271 E N 0.522 120.838 120.200 0.193 0.000 2.153 271 E HA -0.092 4.259 4.350 0.002 0.000 0.194 271 E C 2.187 178.939 176.600 0.254 0.000 0.988 271 E CA 0.873 57.394 56.400 0.201 0.000 0.811 271 E CB 0.028 29.818 29.700 0.151 0.000 0.746 271 E HN 0.023 nan 8.360 nan 0.000 0.466 272 S N 0.253 116.115 115.700 0.271 0.000 2.345 272 S HA -0.158 4.313 4.470 0.002 0.000 0.220 272 S C 1.734 176.472 174.600 0.231 0.000 1.031 272 S CA 0.903 59.287 58.200 0.307 0.000 0.996 272 S CB -0.346 63.144 63.200 0.483 0.000 0.882 272 S HN 0.325 nan 8.310 nan 0.000 0.445 273 Y N 0.127 120.500 120.300 0.122 0.000 2.352 273 Y HA -0.152 4.399 4.550 0.002 0.000 0.292 273 Y C 2.220 178.150 175.900 0.050 0.000 1.136 273 Y CA 1.305 59.401 58.100 -0.007 0.000 1.227 273 Y CB -0.241 38.208 38.460 -0.019 0.000 0.991 273 Y HN 0.346 nan 8.280 nan 0.000 0.545 274 Y N 0.754 121.122 120.300 0.112 0.000 2.293 274 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 274 Y C 1.893 177.789 175.900 -0.007 0.000 1.137 274 Y CA 1.577 59.709 58.100 0.055 0.000 1.202 274 Y CB -0.182 38.318 38.460 0.066 0.000 0.990 274 Y HN -0.064 nan 8.280 nan 0.000 0.537 275 K N -0.165 120.225 120.400 -0.016 0.000 2.365 275 K HA 0.001 4.322 4.320 0.002 0.000 0.197 275 K C 1.910 178.398 176.600 -0.187 0.000 1.042 275 K CA 0.559 56.778 56.287 -0.113 0.000 0.987 275 K CB -0.038 32.481 32.500 0.032 0.000 0.779 275 K HN 0.358 nan 8.250 nan 0.000 0.484 276 L N 0.951 122.026 121.223 -0.246 0.000 2.127 276 L HA -0.174 4.167 4.340 0.002 0.000 0.211 276 L C 0.109 176.760 176.870 -0.366 0.000 1.089 276 L CA 0.845 55.465 54.840 -0.365 0.000 0.757 276 L CB -0.695 41.022 42.059 -0.571 0.000 0.899 276 L HN 0.373 nan 8.230 nan 0.000 0.434 277 D N 0.618 120.822 120.400 -0.326 0.000 3.400 277 D HA -0.227 4.414 4.640 0.002 0.000 0.226 277 D C 0.596 176.750 176.300 -0.242 0.000 1.152 277 D CA 0.595 54.428 54.000 -0.278 0.000 1.008 277 D CB -0.063 40.583 40.800 -0.256 0.000 0.866 277 D HN 0.301 nan 8.370 nan 0.000 0.402 278 K N -0.847 119.429 120.400 -0.207 0.000 3.606 278 K HA -0.269 4.052 4.320 0.002 0.000 0.279 278 K C 0.578 177.056 176.600 -0.203 0.000 1.137 278 K CA 1.510 57.698 56.287 -0.165 0.000 1.058 278 K CB -1.422 30.998 32.500 -0.133 0.000 1.343 278 K HN 0.658 nan 8.250 nan 0.000 0.462 279 R N 0.802 121.115 120.500 -0.311 0.000 2.441 279 R HA 0.437 4.778 4.340 0.002 0.000 0.284 279 R C 0.365 176.468 176.300 -0.327 0.000 1.070 279 R CA -0.175 55.691 56.100 -0.389 0.000 1.047 279 R CB 0.504 30.370 30.300 -0.724 0.000 1.016 279 R HN 0.084 nan 8.270 nan 0.000 0.477 280 I N 5.792 126.264 120.570 -0.163 0.000 2.382 280 I HA 0.292 4.463 4.170 0.002 0.000 0.285 280 I C -2.077 174.123 176.117 0.138 0.000 1.007 280 I CA -2.258 59.014 61.300 -0.046 0.000 1.142 280 I CB 1.901 39.903 38.000 0.003 0.000 1.289 280 I HN 0.348 nan 8.210 nan 0.000 0.453 281 P HA 0.287 nan 4.420 nan 0.000 0.286 281 P C -0.601 176.808 177.300 0.182 0.000 1.261 281 P CA -0.576 62.710 63.100 0.310 0.000 0.821 281 P CB 1.921 33.835 31.700 0.358 0.000 1.013 282 K N 0.465 120.964 120.400 0.165 0.000 2.373 282 K HA 0.402 4.723 4.320 0.002 0.000 0.200 282 K C 0.427 177.163 176.600 0.227 0.000 1.054 282 K CA -0.025 56.351 56.287 0.148 0.000 1.065 282 K CB 0.967 33.538 32.500 0.118 0.000 0.886 282 K HN 0.506 nan 8.250 nan 0.000 0.546 283 A N 1.671 124.624 122.820 0.222 0.000 2.393 283 A HA 0.649 4.970 4.320 0.002 0.000 0.306 283 A C -1.371 176.371 177.584 0.263 0.000 1.050 283 A CA -0.690 51.481 52.037 0.222 0.000 0.724 283 A CB 1.269 20.364 19.000 0.158 0.000 1.248 283 A HN 0.230 nan 8.150 nan 0.000 0.424 284 I N 1.591 122.257 120.570 0.161 0.000 2.545 284 I HA 0.671 4.842 4.170 0.002 0.000 0.292 284 I C -1.553 174.449 176.117 -0.192 0.000 1.040 284 I CA -0.591 60.716 61.300 0.012 0.000 1.068 284 I CB 1.705 39.750 38.000 0.075 0.000 1.251 284 I HN 0.842 nan 8.210 nan 0.000 0.424 285 H N 5.069 124.031 119.070 -0.181 0.000 2.589 285 H HA 0.483 5.040 4.556 0.002 0.000 0.351 285 H C -0.943 174.300 175.328 -0.141 0.000 1.074 285 H CA -0.441 55.536 56.048 -0.119 0.000 1.203 285 H CB 2.294 32.001 29.762 -0.093 0.000 1.558 285 H HN 0.258 nan 8.280 nan 0.000 0.522 286 V N 4.628 124.542 119.914 0.000 0.000 2.383 286 V HA 0.248 4.369 4.120 0.002 0.000 0.275 286 V C -0.231 175.870 176.094 0.011 0.000 1.036 286 V CA -0.540 61.752 62.300 -0.014 0.000 0.889 286 V CB 1.153 32.971 31.823 -0.009 0.000 0.985 286 V HN 0.495 nan 8.190 nan 0.000 0.459 287 V N 4.335 124.249 119.914 0.001 0.000 2.483 287 V HA 0.867 4.988 4.120 0.002 0.000 0.295 287 V C 0.252 176.343 176.094 -0.006 0.000 1.035 287 V CA -0.438 61.863 62.300 0.001 0.000 0.896 287 V CB 1.744 33.563 31.823 -0.006 0.000 0.986 287 V HN 0.965 nan 8.190 nan 0.000 0.447 288 A N 3.995 126.811 122.820 -0.008 0.000 2.381 288 A HA 0.788 5.109 4.320 0.002 0.000 0.299 288 A C -1.010 176.563 177.584 -0.017 0.000 1.049 288 A CA -0.512 51.516 52.037 -0.014 0.000 0.715 288 A CB 1.741 20.733 19.000 -0.012 0.000 1.222 288 A HN 0.630 nan 8.150 nan 0.000 0.428 289 V N 3.536 123.436 119.914 -0.025 0.000 2.348 289 V HA 0.374 4.495 4.120 0.002 0.000 0.270 289 V C 1.153 177.231 176.094 -0.026 0.000 1.037 289 V CA 0.134 62.419 62.300 -0.024 0.000 0.872 289 V CB 0.598 32.404 31.823 -0.028 0.000 1.002 289 V HN 1.101 nan 8.190 nan 0.000 0.464 290 T N 1.645 116.187 114.554 -0.019 0.000 2.652 290 T HA 0.085 4.436 4.350 0.002 0.000 0.319 290 T C 1.263 175.953 174.700 -0.017 0.000 1.029 290 T CA 0.331 62.420 62.100 -0.017 0.000 0.990 290 T CB 0.536 69.397 68.868 -0.012 0.000 1.098 290 T HN 0.800 nan 8.240 nan 0.000 0.520 291 E N 0.469 120.662 120.200 -0.013 0.000 2.106 291 E HA -0.145 4.205 4.350 0.002 0.000 0.192 291 E C 0.771 177.368 176.600 -0.006 0.000 0.984 291 E CA 1.301 57.695 56.400 -0.010 0.000 0.806 291 E CB -0.541 29.155 29.700 -0.005 0.000 0.750 291 E HN 0.850 nan 8.360 nan 0.000 0.458 292 D N 2.051 122.447 120.400 -0.006 0.000 2.413 292 D HA 0.021 4.661 4.640 0.002 0.000 0.237 292 D C 0.167 176.463 176.300 -0.007 0.000 1.171 292 D CA -0.213 53.784 54.000 -0.005 0.000 0.839 292 D CB 0.102 40.899 40.800 -0.005 0.000 0.950 292 D HN 0.039 nan 8.370 nan 0.000 0.499 293 L N -0.049 121.169 121.223 -0.009 0.000 3.717 293 L HA -0.222 4.119 4.340 0.002 0.000 0.414 293 L C -0.470 176.393 176.870 -0.012 0.000 1.228 293 L CA 0.728 55.561 54.840 -0.011 0.000 0.918 293 L CB -2.652 39.401 42.059 -0.010 0.000 1.865 293 L HN 0.359 nan 8.230 nan 0.000 0.922 294 D N 0.049 120.442 120.400 -0.012 0.000 2.217 294 D HA 0.599 5.240 4.640 0.002 0.000 0.243 294 D C 0.357 176.649 176.300 -0.013 0.000 1.054 294 D CA -0.434 53.559 54.000 -0.011 0.000 0.838 294 D CB 1.077 41.871 40.800 -0.010 0.000 1.162 294 D HN 0.207 nan 8.370 nan 0.000 0.472 295 I N 3.516 124.079 120.570 -0.013 0.000 2.428 295 I HA 0.346 4.517 4.170 0.002 0.000 0.289 295 I C 0.001 176.112 176.117 -0.010 0.000 1.019 295 I CA -0.832 60.460 61.300 -0.013 0.000 1.351 295 I CB 1.188 39.178 38.000 -0.016 0.000 1.412 295 I HN 0.198 nan 8.210 nan 0.000 0.513 296 V N 2.419 122.328 119.914 -0.008 0.000 2.925 296 V HA 0.906 5.026 4.120 0.002 0.000 0.311 296 V C -0.430 175.667 176.094 0.004 0.000 1.104 296 V CA -0.417 61.882 62.300 -0.002 0.000 0.954 296 V CB 1.745 33.566 31.823 -0.003 0.000 1.022 296 V HN 0.855 nan 8.190 nan 0.000 0.427 297 S N 2.762 118.471 115.700 0.015 0.000 2.638 297 S HA 0.919 5.390 4.470 0.002 0.000 0.274 297 S C -1.179 173.448 174.600 0.046 0.000 1.157 297 S CA -1.083 57.139 58.200 0.037 0.000 0.826 297 S CB 2.607 65.841 63.200 0.057 0.000 1.139 297 S HN 1.007 nan 8.310 nan 0.000 0.474 298 R N 0.075 120.605 120.500 0.050 0.000 2.508 298 R HA 0.663 5.004 4.340 0.002 0.000 0.283 298 R C -0.286 175.968 176.300 -0.076 0.000 1.120 298 R CA -0.248 55.855 56.100 0.004 0.000 0.958 298 R CB 1.575 31.867 30.300 -0.012 0.000 1.215 298 R HN 1.086 nan 8.270 nan 0.000 0.427 299 G N 0.910 109.589 108.800 -0.202 0.000 2.816 299 G HA2 0.769 4.730 3.960 0.002 0.000 0.288 299 G HA3 0.769 4.730 3.960 0.002 0.000 0.288 299 G C -1.345 173.323 174.900 -0.386 0.000 1.334 299 G CA -0.508 44.233 45.100 -0.598 0.000 0.978 299 G HN 0.329 nan 8.290 nan 0.000 0.493 300 R N -0.941 119.323 120.500 -0.394 0.000 2.535 300 R HA 0.563 4.904 4.340 0.002 0.000 0.274 300 R C -1.327 174.829 176.300 -0.239 0.000 1.090 300 R CA -0.300 55.618 56.100 -0.302 0.000 0.930 300 R CB 1.525 31.637 30.300 -0.314 0.000 1.223 300 R HN 0.574 nan 8.270 nan 0.000 0.441 301 T N 4.688 119.093 114.554 -0.249 0.000 2.794 301 T HA 0.553 4.904 4.350 0.002 0.000 0.280 301 T C -0.861 173.707 174.700 -0.220 0.000 0.987 301 T CA -0.120 61.921 62.100 -0.098 0.000 0.993 301 T CB 0.295 69.138 68.868 -0.042 0.000 0.939 301 T HN 0.279 nan 8.240 nan 0.000 0.449 302 F N 3.661 123.562 119.950 -0.081 0.000 2.483 302 F HA 0.413 4.941 4.527 0.001 0.000 0.329 302 F C -1.196 174.542 175.800 -0.103 0.000 1.064 302 F CA -2.360 55.550 58.000 -0.150 0.000 0.986 302 F CB 1.273 40.050 39.000 -0.371 0.000 1.218 302 F HN 0.349 nan 8.300 nan 0.000 0.484 303 P HA -0.013 nan 4.420 nan 0.000 0.249 303 P C -0.587 176.857 177.300 0.240 0.000 1.229 303 P CA 1.019 64.225 63.100 0.177 0.000 0.788 303 P CB -0.004 31.815 31.700 0.199 0.000 1.072 304 H N -2.880 116.297 119.070 0.179 0.000 2.942 304 H HA 0.555 5.112 4.556 0.002 0.000 0.316 304 H C -0.308 175.081 175.328 0.102 0.000 1.323 304 H CA -0.894 55.224 56.048 0.116 0.000 1.144 304 H CB 0.467 30.279 29.762 0.084 0.000 1.866 304 H HN -0.150 nan 8.280 nan 0.000 0.545 305 G N 0.113 109.007 108.800 0.156 0.000 2.569 305 G HA2 0.426 4.387 3.960 0.002 0.000 0.249 305 G HA3 0.426 4.387 3.960 0.002 0.000 0.249 305 G C -0.191 174.696 174.900 -0.021 0.000 1.216 305 G CA -0.724 44.415 45.100 0.065 0.000 0.845 305 G HN 0.500 nan 8.290 nan 0.000 0.568 306 I N 1.577 122.114 120.570 -0.055 0.000 2.312 306 I HA 0.188 4.359 4.170 0.002 0.000 0.290 306 I C 0.867 177.002 176.117 0.029 0.000 1.008 306 I CA -0.510 60.715 61.300 -0.124 0.000 1.226 306 I CB 1.373 39.319 38.000 -0.090 0.000 1.371 306 I HN 0.535 nan 8.210 nan 0.000 0.468 307 S N 5.325 121.021 115.700 -0.007 0.000 2.603 307 S HA 0.161 4.632 4.470 0.002 0.000 0.268 307 S C 1.111 175.598 174.600 -0.188 0.000 1.317 307 S CA -0.540 57.647 58.200 -0.021 0.000 1.012 307 S CB 1.593 64.772 63.200 -0.035 0.000 0.926 307 S HN 0.767 nan 8.310 nan 0.000 0.539 308 K N 0.328 120.428 120.400 -0.501 0.000 2.103 308 K HA -0.197 4.124 4.320 0.002 0.000 0.207 308 K C 1.906 178.424 176.600 -0.138 0.000 1.048 308 K CA 1.778 57.658 56.287 -0.677 0.000 0.930 308 K CB -0.290 31.762 32.500 -0.748 0.000 0.716 308 K HN 0.720 nan 8.250 nan 0.000 0.444 309 E N 0.181 120.309 120.200 -0.120 0.000 2.077 309 E HA -0.119 4.232 4.350 0.002 0.000 0.193 309 E C 1.629 178.231 176.600 0.004 0.000 0.989 309 E CA 1.791 58.153 56.400 -0.064 0.000 0.800 309 E CB -0.358 29.284 29.700 -0.097 0.000 0.746 309 E HN 0.257 nan 8.360 nan 0.000 0.452 310 T N 0.077 114.619 114.554 -0.020 0.000 2.904 310 T HA -0.003 4.348 4.350 0.002 0.000 0.267 310 T C 1.690 176.412 174.700 0.036 0.000 1.059 310 T CA 1.026 63.120 62.100 -0.011 0.000 1.137 310 T CB -0.309 68.493 68.868 -0.109 0.000 0.879 310 T HN 0.319 nan 8.240 nan 0.000 0.467 311 A N 0.552 123.405 122.820 0.056 0.000 1.858 311 A HA -0.097 4.224 4.320 0.002 0.000 0.216 311 A C 1.965 179.623 177.584 0.122 0.000 1.190 311 A CA 1.437 53.568 52.037 0.158 0.000 0.617 311 A CB -1.120 18.008 19.000 0.214 0.000 0.827 311 A HN 0.534 nan 8.150 nan 0.000 0.443 312 Y N -0.005 120.282 120.300 -0.023 0.000 2.053 312 Y HA -0.239 4.312 4.550 0.002 0.000 0.277 312 Y C 3.271 179.205 175.900 0.056 0.000 1.159 312 Y CA 2.073 60.120 58.100 -0.089 0.000 1.125 312 Y CB -0.544 37.685 38.460 -0.385 0.000 0.969 312 Y HN 0.366 nan 8.280 nan 0.000 0.492 313 S N -0.438 115.383 115.700 0.201 0.000 2.370 313 S HA -0.272 4.199 4.470 0.002 0.000 0.226 313 S C 2.036 176.740 174.600 0.174 0.000 1.033 313 S CA 1.812 60.113 58.200 0.168 0.000 1.011 313 S CB -0.333 62.935 63.200 0.114 0.000 0.852 313 S HN 0.501 nan 8.310 nan 0.000 0.457 314 E N 1.177 121.482 120.200 0.175 0.000 2.107 314 E HA -0.060 4.291 4.350 0.002 0.000 0.191 314 E C 2.205 178.897 176.600 0.153 0.000 0.982 314 E CA 1.596 58.112 56.400 0.192 0.000 0.809 314 E CB -0.490 29.378 29.700 0.280 0.000 0.756 314 E HN 0.641 nan 8.360 nan 0.000 0.459 315 S N -0.668 115.122 115.700 0.149 0.000 2.382 315 S HA -0.134 4.337 4.470 0.002 0.000 0.228 315 S C 2.121 176.793 174.600 0.120 0.000 1.027 315 S CA 1.212 59.478 58.200 0.110 0.000 0.991 315 S CB -0.695 62.569 63.200 0.106 0.000 0.823 315 S HN 0.124 nan 8.310 nan 0.000 0.469 316 V N 2.498 122.520 119.914 0.180 0.000 2.343 316 V HA -0.179 3.942 4.120 0.002 0.000 0.247 316 V C 2.705 178.856 176.094 0.095 0.000 1.051 316 V CA 2.131 64.521 62.300 0.150 0.000 1.036 316 V CB -0.698 31.253 31.823 0.214 0.000 0.654 316 V HN 0.543 nan 8.190 nan 0.000 0.451 317 K N -0.159 120.299 120.400 0.097 0.000 2.057 317 K HA -0.107 4.214 4.320 0.002 0.000 0.207 317 K C 2.080 178.705 176.600 0.043 0.000 1.049 317 K CA 1.309 57.637 56.287 0.067 0.000 0.931 317 K CB -0.319 32.224 32.500 0.071 0.000 0.714 317 K HN 0.363 nan 8.250 nan 0.000 0.440 318 L N 0.732 121.979 121.223 0.041 0.000 2.141 318 L HA -0.163 4.178 4.340 0.002 0.000 0.209 318 L C 2.381 179.259 176.870 0.014 0.000 1.094 318 L CA 0.340 55.189 54.840 0.015 0.000 0.763 318 L CB -0.349 41.711 42.059 0.002 0.000 0.908 318 L HN 0.149 nan 8.230 nan 0.000 0.437 319 L N -0.272 120.965 121.223 0.023 0.000 2.056 319 L HA -0.201 4.140 4.340 0.002 0.000 0.207 319 L C 2.524 179.402 176.870 0.012 0.000 1.078 319 L CA 1.739 56.587 54.840 0.014 0.000 0.749 319 L CB -0.541 41.525 42.059 0.011 0.000 0.901 319 L HN 0.225 nan 8.230 nan 0.000 0.433 320 Q N -0.538 119.274 119.800 0.020 0.000 2.124 320 Q HA -0.273 4.068 4.340 0.002 0.000 0.202 320 Q C 2.218 178.225 176.000 0.012 0.000 0.977 320 Q CA 1.904 57.718 55.803 0.018 0.000 0.850 320 Q CB -0.223 28.531 28.738 0.026 0.000 0.901 320 Q HN 0.493 nan 8.270 nan 0.000 0.429 321 K N 0.720 121.126 120.400 0.011 0.000 2.211 321 K HA -0.111 4.210 4.320 0.002 0.000 0.203 321 K C 1.785 178.386 176.600 0.002 0.000 1.050 321 K CA 0.767 57.057 56.287 0.005 0.000 0.945 321 K CB 0.092 32.592 32.500 -0.000 0.000 0.732 321 K HN 0.167 nan 8.250 nan 0.000 0.451 322 I N 0.730 121.301 120.570 0.003 0.000 2.235 322 I HA -0.240 3.930 4.170 0.002 0.000 0.241 322 I C 2.018 178.135 176.117 0.001 0.000 1.085 322 I CA 0.856 62.157 61.300 0.001 0.000 1.378 322 I CB -0.182 37.819 38.000 0.001 0.000 1.076 322 I HN 0.123 nan 8.210 nan 0.000 0.415 323 L N 0.700 121.924 121.223 0.002 0.000 2.261 323 L HA -0.210 4.131 4.340 0.002 0.000 0.216 323 L C 2.467 179.339 176.870 0.003 0.000 1.114 323 L CA 1.041 55.883 54.840 0.002 0.000 0.777 323 L CB -0.447 41.614 42.059 0.003 0.000 0.910 323 L HN 0.308 nan 8.230 nan 0.000 0.440 324 E N 0.563 120.765 120.200 0.003 0.000 2.190 324 E HA -0.145 4.206 4.350 0.002 0.000 0.191 324 E C 1.756 178.357 176.600 0.001 0.000 0.978 324 E CA 1.091 57.493 56.400 0.003 0.000 0.839 324 E CB 0.130 29.832 29.700 0.004 0.000 0.787 324 E HN 0.431 nan 8.360 nan 0.000 0.473 325 E N -0.224 119.977 120.200 0.000 0.000 2.447 325 E HA 0.044 4.395 4.350 0.002 0.000 0.195 325 E C -0.227 176.373 176.600 -0.001 0.000 1.028 325 E CA 0.147 56.547 56.400 -0.001 0.000 0.876 325 E CB 0.404 30.103 29.700 -0.001 0.000 0.885 325 E HN 0.107 nan 8.360 nan 0.000 0.500 326 D N 0.068 120.467 120.400 -0.001 0.000 2.649 326 D HA 0.104 4.745 4.640 0.002 0.000 0.249 326 D C -0.191 176.108 176.300 -0.001 0.000 1.112 326 D CA -0.204 53.795 54.000 -0.002 0.000 0.850 326 D CB 1.739 42.538 40.800 -0.003 0.000 1.399 326 D HN -0.206 nan 8.370 nan 0.000 0.503 327 E N 1.088 121.287 120.200 -0.001 0.000 2.478 327 E HA 0.082 4.433 4.350 0.002 0.000 0.194 327 E C 0.360 176.959 176.600 -0.001 0.000 1.045 327 E CA 0.262 56.661 56.400 -0.001 0.000 0.868 327 E CB 0.370 30.070 29.700 -0.001 0.000 0.885 327 E HN 0.223 nan 8.360 nan 0.000 0.505 328 R N 0.684 121.183 120.500 -0.003 0.000 2.637 328 R HA 0.239 4.579 4.340 0.002 0.000 0.269 328 R C 0.239 176.537 176.300 -0.004 0.000 1.089 328 R CA -0.218 55.880 56.100 -0.003 0.000 1.177 328 R CB 0.562 30.859 30.300 -0.005 0.000 1.091 328 R HN -0.090 nan 8.270 nan 0.000 0.540 329 K N 1.131 121.528 120.400 -0.005 0.000 2.118 329 K HA 0.298 4.619 4.320 0.002 0.000 0.264 329 K C -0.489 176.103 176.600 -0.012 0.000 1.000 329 K CA -0.348 55.936 56.287 -0.006 0.000 0.929 329 K CB 0.737 33.235 32.500 -0.004 0.000 1.021 329 K HN 0.380 nan 8.250 nan 0.000 0.463 330 I N 3.732 124.292 120.570 -0.017 0.000 2.359 330 I HA 0.215 4.386 4.170 0.002 0.000 0.294 330 I C 1.196 177.285 176.117 -0.047 0.000 0.987 330 I CA -0.284 60.999 61.300 -0.028 0.000 1.225 330 I CB 1.713 39.697 38.000 -0.026 0.000 1.366 330 I HN 0.738 nan 8.210 nan 0.000 0.466 331 R N 5.264 125.732 120.500 -0.054 0.000 2.121 331 R HA 0.279 4.620 4.340 0.002 0.000 0.206 331 R C 0.254 176.486 176.300 -0.113 0.000 1.094 331 R CA 0.327 56.383 56.100 -0.073 0.000 1.055 331 R CB 0.585 30.857 30.300 -0.048 0.000 0.964 331 R HN 0.554 nan 8.270 nan 0.000 0.473 332 R N 0.226 120.673 120.500 -0.088 0.000 2.686 332 R HA 0.428 4.769 4.340 0.002 0.000 0.286 332 R C -1.475 174.784 176.300 -0.070 0.000 0.969 332 R CA -0.812 55.231 56.100 -0.095 0.000 0.898 332 R CB 2.282 32.544 30.300 -0.063 0.000 1.183 332 R HN 0.028 nan 8.270 nan 0.000 0.456 333 I N 0.558 121.088 120.570 -0.067 0.000 2.686 333 I HA 0.728 4.899 4.170 0.002 0.000 0.295 333 I C -0.637 175.483 176.117 0.005 0.000 1.114 333 I CA -0.098 61.188 61.300 -0.024 0.000 1.038 333 I CB 2.350 40.343 38.000 -0.012 0.000 1.238 333 I HN 0.761 nan 8.210 nan 0.000 0.420 334 G N 5.009 113.813 108.800 0.008 0.000 2.548 334 G HA2 0.655 4.616 3.960 0.002 0.000 0.301 334 G HA3 0.655 4.616 3.960 0.002 0.000 0.301 334 G C -1.822 173.073 174.900 -0.009 0.000 1.349 334 G CA -0.076 45.035 45.100 0.018 0.000 0.792 334 G HN 1.098 nan 8.290 nan 0.000 0.481 335 V N -2.420 117.478 119.914 -0.026 0.000 2.962 335 V HA 0.960 5.080 4.120 0.002 0.000 0.313 335 V C -0.643 175.357 176.094 -0.157 0.000 1.099 335 V CA -1.281 60.940 62.300 -0.132 0.000 0.971 335 V CB 1.891 33.577 31.823 -0.230 0.000 1.028 335 V HN 1.122 nan 8.190 nan 0.000 0.430 336 R N 2.112 122.464 120.500 -0.248 0.000 2.532 336 R HA 0.706 5.047 4.340 0.002 0.000 0.297 336 R C -2.178 173.982 176.300 -0.234 0.000 0.984 336 R CA -0.414 55.597 56.100 -0.148 0.000 0.884 336 R CB 1.662 31.921 30.300 -0.068 0.000 1.182 336 R HN 0.690 nan 8.270 nan 0.000 0.442 337 F N 2.900 122.917 119.950 0.112 0.000 2.436 337 F HA 0.563 5.091 4.527 0.002 0.000 0.340 337 F C 0.402 176.167 175.800 -0.059 0.000 1.113 337 F CA -0.054 58.011 58.000 0.108 0.000 1.022 337 F CB 2.181 41.285 39.000 0.174 0.000 1.128 337 F HN 0.737 nan 8.300 nan 0.000 0.466 338 S N 0.839 116.553 115.700 0.022 0.000 2.794 338 S HA 0.609 5.080 4.470 0.002 0.000 0.299 338 S C -0.864 173.530 174.600 -0.343 0.000 1.179 338 S CA -1.234 56.730 58.200 -0.394 0.000 0.838 338 S CB 1.656 64.722 63.200 -0.223 0.000 1.206 338 S HN 0.605 nan 8.310 nan 0.000 0.523 339 K N 0.298 120.464 120.400 -0.390 0.000 3.244 339 K HA -0.128 4.193 4.320 0.002 0.000 0.270 339 K C -1.114 175.451 176.600 -0.058 0.000 1.016 339 K CA 0.256 56.446 56.287 -0.161 0.000 0.754 339 K CB -2.048 30.436 32.500 -0.027 0.000 1.326 339 K HN 0.431 nan 8.250 nan 0.000 0.465 340 F N 0.812 120.790 119.950 0.047 0.000 2.628 340 F HA 0.011 4.539 4.527 0.002 0.000 0.362 340 F C 1.739 177.552 175.800 0.022 0.000 1.148 340 F CA -0.451 57.563 58.000 0.024 0.000 1.352 340 F CB 0.173 39.175 39.000 0.005 0.000 1.081 340 F HN 0.087 nan 8.300 nan 0.000 0.605 341 I N 2.660 123.370 120.570 0.232 0.000 2.494 341 I HA 0.397 4.568 4.170 0.002 0.000 0.289 341 I C 0.326 176.505 176.117 0.102 0.000 1.106 341 I CA 0.796 62.173 61.300 0.130 0.000 1.369 341 I CB -0.477 37.580 38.000 0.094 0.000 1.410 341 I HN 0.828 nan 8.210 nan 0.000 0.523 342 E N 0.000 120.254 120.200 0.090 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