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 2agq_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 I 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 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 I N 4.698 125.312 120.570 0.072 0.000 2.382 2 I HA 0.531 4.701 4.170 -0.001 0.000 0.286 2 I C -0.917 175.307 176.117 0.178 0.000 1.002 2 I CA -0.924 60.459 61.300 0.137 0.000 1.135 2 I CB 1.928 39.968 38.000 0.067 0.000 1.288 2 I HN 0.400 nan 8.210 nan 0.000 0.448 3 V N 7.340 127.394 119.914 0.233 0.000 2.459 3 V HA 0.423 4.543 4.120 -0.001 0.000 0.295 3 V C -0.293 175.953 176.094 0.253 0.000 1.029 3 V CA -0.666 61.778 62.300 0.239 0.000 0.874 3 V CB 2.197 34.179 31.823 0.265 0.000 0.985 3 V HN 0.497 nan 8.190 nan 0.000 0.438 4 L N 5.536 126.896 121.223 0.228 0.000 2.319 4 L HA 0.643 4.983 4.340 -0.001 0.000 0.281 4 L C -1.252 175.736 176.870 0.196 0.000 1.005 4 L CA -0.436 54.511 54.840 0.180 0.000 0.828 4 L CB 1.147 43.269 42.059 0.105 0.000 1.227 4 L HN 0.639 nan 8.230 nan 0.000 0.415 5 F N 5.962 125.900 119.950 -0.021 0.000 2.436 5 F HA 0.672 5.199 4.527 -0.001 0.000 0.340 5 F C -1.074 174.616 175.800 -0.184 0.000 1.113 5 F CA -0.616 57.270 58.000 -0.189 0.000 1.022 5 F CB 1.554 40.411 39.000 -0.239 0.000 1.128 5 F HN 0.115 nan 8.300 nan 0.000 0.466 6 V N 5.358 124.734 119.914 -0.897 0.000 2.495 6 V HA 0.387 4.506 4.120 -0.001 0.000 0.298 6 V C -1.124 174.283 176.094 -1.146 0.000 1.031 6 V CA -0.678 61.181 62.300 -0.735 0.000 0.871 6 V CB 1.633 33.267 31.823 -0.315 0.000 0.988 6 V HN 0.703 nan 8.190 nan 0.000 0.432 7 D N 3.620 123.548 120.400 -0.787 0.000 2.686 7 D HA 0.367 5.007 4.640 -0.001 0.000 0.249 7 D C -0.826 175.345 176.300 -0.215 0.000 1.260 7 D CA -0.431 53.178 54.000 -0.652 0.000 0.910 7 D CB 1.232 41.751 40.800 -0.469 0.000 1.323 7 D HN 0.138 nan 8.370 nan 0.000 0.561 8 F N 1.680 121.439 119.950 -0.319 0.000 2.529 8 F HA 0.170 4.696 4.527 -0.002 0.000 0.365 8 F C 1.343 177.094 175.800 -0.081 0.000 1.102 8 F CA -0.548 57.313 58.000 -0.232 0.000 1.271 8 F CB 0.150 38.898 39.000 -0.420 0.000 1.120 8 F HN 0.145 nan 8.300 nan 0.000 0.579 9 D N 2.619 123.115 120.400 0.161 0.000 2.389 9 D HA 0.015 4.654 4.640 -0.001 0.000 0.247 9 D C 0.441 176.793 176.300 0.086 0.000 1.128 9 D CA -0.034 54.090 54.000 0.207 0.000 0.884 9 D CB 0.243 41.196 40.800 0.254 0.000 1.194 9 D HN 0.659 nan 8.370 nan 0.000 0.441 10 Y N 0.095 120.553 120.300 0.263 0.000 2.922 10 Y HA -0.360 4.189 4.550 -0.002 0.000 0.220 10 Y C 0.839 176.833 175.900 0.156 0.000 1.086 10 Y CA -0.438 57.751 58.100 0.148 0.000 0.937 10 Y CB -2.203 36.343 38.460 0.144 0.000 1.125 10 Y HN 0.271 nan 8.280 nan 0.000 0.514 11 F N 1.411 121.301 119.950 -0.100 0.000 2.037 11 F HA -0.386 4.142 4.527 0.002 0.000 0.296 11 F C 2.215 177.972 175.800 -0.073 0.000 1.132 11 F CA 2.320 60.279 58.000 -0.068 0.000 1.211 11 F CB -0.978 38.083 39.000 0.101 0.000 0.951 11 F HN 0.380 nan 8.300 nan 0.000 0.503 12 Y N 0.081 120.057 120.300 -0.539 0.000 2.207 12 Y HA -0.172 4.376 4.550 -0.003 0.000 0.287 12 Y C 2.600 178.084 175.900 -0.692 0.000 1.156 12 Y CA 0.870 58.317 58.100 -1.089 0.000 1.182 12 Y CB -1.825 36.139 38.460 -0.828 0.000 0.979 12 Y HN 0.195 nan 8.280 nan 0.000 0.521 13 A N -0.300 122.447 122.820 -0.122 0.000 1.873 13 A HA -0.237 4.082 4.320 -0.001 0.000 0.215 13 A C 2.293 179.880 177.584 0.005 0.000 1.186 13 A CA 1.628 53.683 52.037 0.029 0.000 0.616 13 A CB -0.868 18.276 19.000 0.239 0.000 0.823 13 A HN 0.495 nan 8.150 nan 0.000 0.442 14 Q N -0.192 119.489 119.800 -0.197 0.000 2.170 14 Q HA -0.123 4.217 4.340 -0.001 0.000 0.203 14 Q C 1.850 177.726 176.000 -0.207 0.000 0.976 14 Q CA 1.791 57.398 55.803 -0.325 0.000 0.858 14 Q CB -0.208 28.023 28.738 -0.846 0.000 0.907 14 Q HN 0.399 nan 8.270 nan 0.000 0.433 15 V N 1.306 121.035 119.914 -0.309 0.000 2.343 15 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 15 V C 2.223 178.274 176.094 -0.072 0.000 1.051 15 V CA 1.901 64.066 62.300 -0.225 0.000 1.036 15 V CB -0.518 31.109 31.823 -0.327 0.000 0.654 15 V HN 0.384 nan 8.190 nan 0.000 0.451 16 E N 0.126 120.300 120.200 -0.044 0.000 2.118 16 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 16 E C 2.184 178.800 176.600 0.026 0.000 0.992 16 E CA 1.302 57.721 56.400 0.032 0.000 0.804 16 E CB -0.202 29.530 29.700 0.054 0.000 0.741 16 E HN 0.707 nan 8.360 nan 0.000 0.458 17 E N 0.300 120.516 120.200 0.026 0.000 2.106 17 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 17 E C 2.226 178.841 176.600 0.024 0.000 0.984 17 E CA 0.819 57.247 56.400 0.046 0.000 0.806 17 E CB 0.087 29.844 29.700 0.095 0.000 0.750 17 E HN 0.029 nan 8.360 nan 0.000 0.458 18 V N 1.084 120.998 119.914 0.000 0.000 2.427 18 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 18 V C 2.085 178.180 176.094 0.001 0.000 1.051 18 V CA 1.228 63.524 62.300 -0.006 0.000 1.048 18 V CB -0.238 31.569 31.823 -0.026 0.000 0.666 18 V HN 0.198 nan 8.190 nan 0.000 0.456 19 L N 0.101 121.326 121.223 0.004 0.000 2.217 19 L HA 0.097 4.437 4.340 -0.001 0.000 0.211 19 L C 1.105 177.982 176.870 0.013 0.000 1.107 19 L CA 1.347 56.191 54.840 0.008 0.000 0.783 19 L CB -0.476 41.590 42.059 0.012 0.000 0.919 19 L HN 0.410 nan 8.230 nan 0.000 0.442 20 N N -1.176 117.535 118.700 0.019 0.000 2.675 20 N HA 0.199 4.938 4.740 -0.001 0.000 0.254 20 N C -2.230 173.294 175.510 0.024 0.000 1.224 20 N CA -1.634 51.428 53.050 0.021 0.000 0.777 20 N CB 1.308 39.810 38.487 0.025 0.000 1.256 20 N HN -0.186 nan 8.380 nan 0.000 0.531 21 P HA -0.147 nan 4.420 nan 0.000 0.218 21 P C 1.264 178.578 177.300 0.025 0.000 1.146 21 P CA 1.251 64.365 63.100 0.023 0.000 0.813 21 P CB 0.231 31.942 31.700 0.018 0.000 0.778 22 S N -1.374 114.339 115.700 0.022 0.000 2.500 22 S HA -0.098 4.372 4.470 -0.001 0.000 0.239 22 S C 1.724 176.339 174.600 0.024 0.000 0.989 22 S CA 0.844 59.056 58.200 0.021 0.000 0.951 22 S CB -1.430 61.781 63.200 0.019 0.000 0.759 22 S HN 0.131 nan 8.310 nan 0.000 0.523 23 L N 0.171 121.411 121.223 0.029 0.000 2.240 23 L HA 0.156 4.495 4.340 -0.001 0.000 0.211 23 L C 1.091 177.983 176.870 0.037 0.000 1.106 23 L CA 0.450 55.309 54.840 0.031 0.000 0.793 23 L CB -0.308 41.774 42.059 0.038 0.000 0.927 23 L HN 0.169 nan 8.230 nan 0.000 0.446 24 K N 0.605 121.032 120.400 0.043 0.000 2.472 24 K HA 0.133 4.452 4.320 -0.001 0.000 0.280 24 K C 0.970 177.589 176.600 0.032 0.000 1.028 24 K CA 0.794 57.110 56.287 0.049 0.000 1.045 24 K CB 0.384 32.914 32.500 0.050 0.000 0.902 24 K HN 0.295 nan 8.250 nan 0.000 0.478 25 G N 2.947 111.762 108.800 0.027 0.000 2.313 25 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 25 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 25 G C -0.207 174.705 174.900 0.020 0.000 1.023 25 G CA -0.355 44.757 45.100 0.020 0.000 0.626 25 G HN 0.523 nan 8.290 nan 0.000 0.503 26 K N 2.212 122.622 120.400 0.017 0.000 2.090 26 K HA 0.540 4.860 4.320 -0.001 0.000 0.249 26 K C -2.590 174.010 176.600 0.001 0.000 0.995 26 K CA -1.675 54.619 56.287 0.011 0.000 0.914 26 K CB 1.528 34.030 32.500 0.003 0.000 1.057 26 K HN 0.124 nan 8.250 nan 0.000 0.462 27 P HA 0.089 nan 4.420 nan 0.000 0.282 27 P C -0.814 176.432 177.300 -0.090 0.000 1.262 27 P CA -0.253 62.831 63.100 -0.028 0.000 0.773 27 P CB 0.882 32.579 31.700 -0.004 0.000 0.879 28 V N 4.835 124.700 119.914 -0.083 0.000 2.495 28 V HA 0.345 4.465 4.120 -0.001 0.000 0.298 28 V C 0.196 176.213 176.094 -0.128 0.000 1.031 28 V CA -0.698 61.542 62.300 -0.099 0.000 0.871 28 V CB 2.290 34.106 31.823 -0.012 0.000 0.988 28 V HN 0.272 nan 8.190 nan 0.000 0.432 29 V N 5.181 124.971 119.914 -0.207 0.000 2.409 29 V HA 0.372 4.491 4.120 -0.001 0.000 0.290 29 V C -0.203 175.874 176.094 -0.029 0.000 1.017 29 V CA -0.656 61.550 62.300 -0.157 0.000 0.841 29 V CB 1.827 33.465 31.823 -0.308 0.000 1.003 29 V HN 0.599 nan 8.190 nan 0.000 0.426 30 V N 4.248 124.175 119.914 0.022 0.000 2.432 30 V HA 0.286 4.405 4.120 -0.001 0.000 0.271 30 V C 0.222 176.346 176.094 0.050 0.000 1.046 30 V CA -0.098 62.254 62.300 0.086 0.000 0.945 30 V CB 0.964 32.866 31.823 0.132 0.000 0.992 30 V HN 0.999 nan 8.190 nan 0.000 0.471 31 C N 4.653 123.956 119.300 0.005 0.000 2.435 31 C HA 0.664 5.124 4.460 -0.001 0.000 0.333 31 C C 0.248 175.076 174.990 -0.270 0.000 1.202 31 C CA -0.846 58.022 59.018 -0.250 0.000 1.830 31 C CB 1.509 28.840 27.740 -0.682 0.000 2.326 31 C HN 0.594 nan 8.230 nan 0.000 0.507 32 V N 2.843 122.578 119.914 -0.298 0.000 2.257 32 V HA 0.274 4.394 4.120 -0.001 0.000 0.269 32 V C -0.591 175.368 176.094 -0.224 0.000 1.040 32 V CA -0.104 62.114 62.300 -0.138 0.000 0.813 32 V CB -0.433 31.372 31.823 -0.030 0.000 1.065 32 V HN 0.677 nan 8.190 nan 0.000 0.457 33 F N 2.895 122.852 119.950 0.011 0.000 2.472 33 F HA 0.200 4.725 4.527 -0.004 0.000 0.364 33 F C 1.773 177.543 175.800 -0.050 0.000 1.090 33 F CA 0.186 58.165 58.000 -0.034 0.000 1.188 33 F CB 1.496 40.480 39.000 -0.026 0.000 1.105 33 F HN 0.567 nan 8.300 nan 0.000 0.536 34 S N 1.394 117.126 115.700 0.053 0.000 2.458 34 S HA 0.233 4.703 4.470 -0.001 0.000 0.223 34 S C 1.730 176.329 174.600 -0.002 0.000 1.019 34 S CA 0.371 58.569 58.200 -0.003 0.000 0.937 34 S CB -0.072 63.085 63.200 -0.073 0.000 0.788 34 S HN 1.214 nan 8.310 nan 0.000 0.511 35 G N 1.734 110.523 108.800 -0.018 0.000 2.175 35 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.244 35 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.244 35 G C 1.011 175.892 174.900 -0.032 0.000 0.982 35 G CA 0.287 45.379 45.100 -0.013 0.000 0.641 35 G HN 0.483 nan 8.290 nan 0.000 0.527 36 R N -0.573 119.863 120.500 -0.107 0.000 2.062 36 R HA 0.248 4.588 4.340 -0.001 0.000 0.231 36 R C 1.430 177.790 176.300 0.100 0.000 1.136 36 R CA 1.873 57.966 56.100 -0.011 0.000 0.948 36 R CB -0.223 30.078 30.300 0.002 0.000 0.845 36 R HN 0.816 nan 8.270 nan 0.000 0.430 37 F N -1.278 118.697 119.950 0.042 0.000 2.950 37 F HA 0.409 4.927 4.527 -0.016 0.000 0.327 37 F C -0.824 175.000 175.800 0.039 0.000 1.197 37 F CA -1.897 56.122 58.000 0.031 0.000 0.954 37 F CB 0.454 39.467 39.000 0.022 0.000 1.442 37 F HN -0.346 nan 8.300 nan 0.000 0.509 38 E N 1.292 121.719 120.200 0.379 0.000 2.383 38 E HA 0.138 4.487 4.350 -0.001 0.000 0.257 38 E C -0.423 176.323 176.600 0.243 0.000 1.079 38 E CA 1.043 57.574 56.400 0.219 0.000 0.934 38 E CB -0.656 29.149 29.700 0.176 0.000 0.978 38 E HN 0.624 nan 8.360 nan 0.000 0.462 39 D N 1.937 122.409 120.400 0.120 0.000 3.077 39 D HA -0.186 4.454 4.640 -0.001 0.000 0.212 39 D C -0.645 175.656 176.300 0.001 0.000 1.125 39 D CA 1.223 55.332 54.000 0.182 0.000 0.970 39 D CB -1.699 39.190 40.800 0.148 0.000 1.110 39 D HN 0.525 nan 8.370 nan 0.000 0.419 40 S N -0.326 115.130 115.700 -0.407 0.000 2.572 40 S HA 0.568 5.038 4.470 -0.001 0.000 0.279 40 S C 0.814 175.250 174.600 -0.274 0.000 1.341 40 S CA 0.718 58.456 58.200 -0.772 0.000 1.043 40 S CB 2.324 64.612 63.200 -1.520 0.000 0.887 40 S HN 0.977 nan 8.310 nan 0.000 0.516 41 G N 0.585 109.257 108.800 -0.212 0.000 2.347 41 G HA2 0.540 4.499 3.960 -0.001 0.000 0.341 41 G HA3 0.540 4.499 3.960 -0.001 0.000 0.341 41 G C -0.820 173.993 174.900 -0.144 0.000 1.287 41 G CA -0.324 44.679 45.100 -0.163 0.000 0.984 41 G HN 1.699 nan 8.290 nan 0.000 0.526 42 A N -1.446 121.286 122.820 -0.147 0.000 2.485 42 A HA 0.908 5.228 4.320 -0.001 0.000 0.292 42 A C -0.383 177.129 177.584 -0.121 0.000 1.147 42 A CA -0.276 51.699 52.037 -0.104 0.000 0.750 42 A CB 1.707 20.672 19.000 -0.059 0.000 1.331 42 A HN 1.853 nan 8.150 nan 0.000 0.419 43 V N 1.408 121.280 119.914 -0.071 0.000 2.461 43 V HA 0.412 4.531 4.120 -0.001 0.000 0.275 43 V C 1.355 177.425 176.094 -0.041 0.000 1.047 43 V CA 0.598 62.867 62.300 -0.052 0.000 0.955 43 V CB 0.728 32.539 31.823 -0.020 0.000 0.988 43 V HN 1.169 nan 8.190 nan 0.000 0.471 44 A N 4.111 126.919 122.820 -0.020 0.000 1.898 44 A HA 0.252 4.572 4.320 -0.001 0.000 0.214 44 A C 1.079 178.608 177.584 -0.092 0.000 1.183 44 A CA 1.503 53.532 52.037 -0.014 0.000 0.622 44 A CB 0.188 19.259 19.000 0.117 0.000 0.824 44 A HN 0.775 nan 8.150 nan 0.000 0.444 45 T N -3.680 110.833 114.554 -0.068 0.000 2.686 45 T HA 0.539 4.888 4.350 -0.001 0.000 0.308 45 T C -1.928 172.739 174.700 -0.054 0.000 1.667 45 T CA 0.165 62.208 62.100 -0.095 0.000 0.987 45 T CB 1.058 69.831 68.868 -0.158 0.000 1.652 45 T HN 1.332 nan 8.240 nan 0.000 0.496 46 A N 2.098 124.876 122.820 -0.070 0.000 2.594 46 A HA 0.760 5.080 4.320 -0.001 0.000 0.295 46 A C -0.584 176.948 177.584 -0.087 0.000 1.071 46 A CA -0.795 51.203 52.037 -0.065 0.000 0.685 46 A CB 1.279 20.228 19.000 -0.085 0.000 1.285 46 A HN 1.028 nan 8.150 nan 0.000 0.405 47 N N -0.055 118.609 118.700 -0.059 0.000 2.317 47 N HA 0.143 4.883 4.740 -0.001 0.000 0.245 47 N C 0.322 175.644 175.510 -0.313 0.000 1.294 47 N CA 0.149 53.082 53.050 -0.195 0.000 0.924 47 N CB -0.159 38.226 38.487 -0.169 0.000 1.186 47 N HN 0.571 nan 8.380 nan 0.000 0.495 48 Y N -1.013 119.021 120.300 -0.444 0.000 2.333 48 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 48 Y C 2.072 177.865 175.900 -0.179 0.000 1.144 48 Y CA 1.306 59.241 58.100 -0.274 0.000 1.228 48 Y CB -0.286 37.995 38.460 -0.299 0.000 0.985 48 Y HN 0.608 nan 8.280 nan 0.000 0.542 49 E N -0.026 120.153 120.200 -0.034 0.000 2.058 49 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 49 E C 2.387 179.034 176.600 0.077 0.000 0.997 49 E CA 1.493 57.903 56.400 0.018 0.000 0.801 49 E CB -0.394 29.325 29.700 0.032 0.000 0.746 49 E HN 0.427 nan 8.360 nan 0.000 0.450 50 A N 0.493 123.331 122.820 0.030 0.000 1.929 50 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 50 A C 1.994 179.607 177.584 0.048 0.000 1.176 50 A CA 1.227 53.309 52.037 0.075 0.000 0.628 50 A CB -0.276 18.709 19.000 -0.025 0.000 0.816 50 A HN 0.067 nan 8.150 nan 0.000 0.444 51 R N -0.067 120.382 120.500 -0.086 0.000 2.120 51 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 51 R C 1.919 178.147 176.300 -0.120 0.000 1.123 51 R CA 1.371 57.394 56.100 -0.129 0.000 0.975 51 R CB -0.251 29.882 30.300 -0.279 0.000 0.866 51 R HN 0.496 nan 8.270 nan 0.000 0.446 52 K N -0.245 120.041 120.400 -0.190 0.000 2.218 52 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 52 K C 1.002 177.309 176.600 -0.489 0.000 1.046 52 K CA 1.248 57.306 56.287 -0.381 0.000 0.933 52 K CB -0.026 32.108 32.500 -0.610 0.000 0.728 52 K HN 0.146 nan 8.250 nan 0.000 0.454 53 F N -0.797 119.139 119.950 -0.022 0.000 2.695 53 F HA 0.226 4.756 4.527 0.005 0.000 0.303 53 F C 1.341 177.133 175.800 -0.013 0.000 1.091 53 F CA 0.220 58.212 58.000 -0.013 0.000 1.300 53 F CB 0.998 39.993 39.000 -0.008 0.000 1.071 53 F HN 0.128 nan 8.300 nan 0.000 0.578 54 G N 0.091 108.944 108.800 0.088 0.000 2.179 54 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 54 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 54 G C -0.172 174.754 174.900 0.043 0.000 0.990 54 G CA -0.110 45.022 45.100 0.053 0.000 0.646 54 G HN 0.081 nan 8.290 nan 0.000 0.517 55 V N 2.484 122.430 119.914 0.053 0.000 2.368 55 V HA 0.608 4.728 4.120 -0.001 0.000 0.266 55 V C 0.534 176.615 176.094 -0.021 0.000 1.045 55 V CA 0.688 63.007 62.300 0.033 0.000 0.899 55 V CB 0.834 32.689 31.823 0.052 0.000 1.006 55 V HN 0.703 nan 8.190 nan 0.000 0.470 56 K N 3.743 124.126 120.400 -0.029 0.000 2.499 56 K HA 0.890 5.209 4.320 -0.001 0.000 0.277 56 K C -0.408 176.161 176.600 -0.051 0.000 1.025 56 K CA -0.929 55.320 56.287 -0.063 0.000 0.900 56 K CB 1.812 34.267 32.500 -0.074 0.000 1.494 56 K HN 0.498 nan 8.250 nan 0.000 0.442 57 A N 0.041 122.819 122.820 -0.069 0.000 2.587 57 A HA 0.368 4.687 4.320 -0.001 0.000 0.235 57 A C 1.291 178.849 177.584 -0.044 0.000 1.044 57 A CA 1.398 53.398 52.037 -0.062 0.000 0.754 57 A CB -1.329 17.623 19.000 -0.080 0.000 0.968 57 A HN 1.488 nan 8.150 nan 0.000 0.509 58 G N 1.090 109.867 108.800 -0.037 0.000 2.284 58 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.230 58 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.230 58 G C 0.513 175.401 174.900 -0.020 0.000 1.021 58 G CA 0.391 45.474 45.100 -0.028 0.000 0.619 58 G HN 2.069 nan 8.290 nan 0.000 0.510 59 I N 0.504 121.065 120.570 -0.015 0.000 2.823 59 I HA 0.645 4.814 4.170 -0.001 0.000 0.290 59 I C -2.175 173.938 176.117 -0.006 0.000 1.091 59 I CA -2.153 59.144 61.300 -0.004 0.000 1.365 59 I CB 0.814 38.818 38.000 0.007 0.000 1.427 59 I HN -0.046 nan 8.210 nan 0.000 0.583 60 P HA 0.171 nan 4.420 nan 0.000 0.268 60 P C 0.582 177.881 177.300 -0.002 0.000 1.205 60 P CA 0.076 63.177 63.100 0.001 0.000 0.771 60 P CB 0.643 32.360 31.700 0.029 0.000 0.858 61 I N 2.171 122.720 120.570 -0.036 0.000 2.286 61 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 61 I C 2.023 178.123 176.117 -0.028 0.000 1.115 61 I CA 1.299 62.571 61.300 -0.047 0.000 1.392 61 I CB -0.374 37.544 38.000 -0.137 0.000 1.065 61 I HN 0.180 nan 8.210 nan 0.000 0.418 62 V N 0.621 120.541 119.914 0.010 0.000 2.490 62 V HA -0.227 3.893 4.120 -0.001 0.000 0.250 62 V C 2.470 178.576 176.094 0.021 0.000 1.061 62 V CA 1.645 63.962 62.300 0.028 0.000 1.064 62 V CB -0.580 31.302 31.823 0.100 0.000 0.670 62 V HN 0.407 nan 8.190 nan 0.000 0.461 63 E N 0.227 120.446 120.200 0.031 0.000 2.076 63 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 63 E C 2.408 179.038 176.600 0.049 0.000 0.979 63 E CA 1.316 57.737 56.400 0.034 0.000 0.807 63 E CB -0.604 29.116 29.700 0.033 0.000 0.761 63 E HN 0.535 nan 8.360 nan 0.000 0.454 64 A N 2.036 124.898 122.820 0.070 0.000 1.908 64 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 64 A C 2.061 179.746 177.584 0.169 0.000 1.181 64 A CA 1.717 53.838 52.037 0.139 0.000 0.627 64 A CB -0.404 18.733 19.000 0.228 0.000 0.818 64 A HN 0.119 nan 8.150 nan 0.000 0.445 65 K N -0.294 120.143 120.400 0.061 0.000 2.147 65 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 65 K C 1.977 178.594 176.600 0.028 0.000 1.049 65 K CA 1.418 57.702 56.287 -0.006 0.000 0.936 65 K CB -0.156 32.221 32.500 -0.204 0.000 0.722 65 K HN 0.471 nan 8.250 nan 0.000 0.446 66 K N 0.693 121.107 120.400 0.023 0.000 2.097 66 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 66 K C 2.099 178.710 176.600 0.019 0.000 1.050 66 K CA 1.122 57.419 56.287 0.017 0.000 0.938 66 K CB -0.058 32.452 32.500 0.017 0.000 0.718 66 K HN 0.107 nan 8.250 nan 0.000 0.442 67 I N 0.512 121.103 120.570 0.035 0.000 2.277 67 I HA -0.149 4.020 4.170 -0.001 0.000 0.243 67 I C 0.913 177.016 176.117 -0.023 0.000 1.094 67 I CA 0.943 62.254 61.300 0.018 0.000 1.393 67 I CB 0.181 38.212 38.000 0.052 0.000 1.078 67 I HN 0.015 nan 8.210 nan 0.000 0.417 68 L N 2.326 123.571 121.223 0.037 0.000 2.556 68 L HA 0.257 4.597 4.340 -0.001 0.000 0.243 68 L C -1.635 175.320 176.870 0.140 0.000 1.331 68 L CA -1.128 53.723 54.840 0.018 0.000 0.927 68 L CB 0.876 42.936 42.059 0.001 0.000 1.219 68 L HN -0.068 nan 8.230 nan 0.000 0.490 69 P HA -0.142 nan 4.420 nan 0.000 0.219 69 P C 0.466 177.854 177.300 0.147 0.000 1.146 69 P CA 1.266 64.426 63.100 0.100 0.000 0.808 69 P CB 0.341 32.060 31.700 0.033 0.000 0.779 70 N N -0.611 118.148 118.700 0.098 0.000 2.230 70 N HA 0.172 4.912 4.740 -0.001 0.000 0.202 70 N C 0.788 176.340 175.510 0.070 0.000 1.119 70 N CA -0.060 53.040 53.050 0.083 0.000 0.851 70 N CB 0.304 38.806 38.487 0.026 0.000 0.990 70 N HN 0.119 nan 8.380 nan 0.000 0.497 71 A N 0.519 123.379 122.820 0.067 0.000 2.366 71 A HA 0.328 4.647 4.320 -0.001 0.000 0.250 71 A C 0.417 177.899 177.584 -0.169 0.000 1.099 71 A CA -0.161 51.802 52.037 -0.123 0.000 0.794 71 A CB 0.490 19.300 19.000 -0.316 0.000 1.056 71 A HN -0.003 nan 8.150 nan 0.000 0.499 72 V N 1.151 120.931 119.914 -0.223 0.000 2.406 72 V HA 0.229 4.349 4.120 -0.001 0.000 0.272 72 V C -1.002 174.924 176.094 -0.280 0.000 1.043 72 V CA 0.158 62.387 62.300 -0.119 0.000 0.915 72 V CB -0.049 31.749 31.823 -0.042 0.000 0.988 72 V HN 0.634 nan 8.190 nan 0.000 0.466 73 Y N 5.699 126.051 120.300 0.088 0.000 2.331 73 Y HA 0.649 5.210 4.550 0.019 0.000 0.338 73 Y C 0.070 176.067 175.900 0.163 0.000 0.976 73 Y CA -0.499 57.676 58.100 0.125 0.000 1.137 73 Y CB 1.295 39.853 38.460 0.164 0.000 1.172 73 Y HN 0.428 nan 8.280 nan 0.000 0.478 74 L N 6.373 127.746 121.223 0.249 0.000 2.362 74 L HA 0.576 4.915 4.340 -0.001 0.000 0.271 74 L C -2.494 174.563 176.870 0.313 0.000 1.002 74 L CA -2.396 52.589 54.840 0.242 0.000 0.818 74 L CB 2.420 44.573 42.059 0.156 0.000 1.298 74 L HN 0.376 nan 8.230 nan 0.000 0.420 75 P HA 0.062 nan 4.420 nan 0.000 0.276 75 P C -0.566 176.883 177.300 0.248 0.000 1.230 75 P CA -0.492 62.851 63.100 0.406 0.000 0.776 75 P CB 1.174 33.071 31.700 0.328 0.000 0.888 76 M N 4.463 124.200 119.600 0.228 0.000 2.251 76 M HA -0.011 4.468 4.480 -0.001 0.000 0.343 76 M C 0.213 176.558 176.300 0.076 0.000 1.245 76 M CA 0.856 56.303 55.300 0.245 0.000 1.061 76 M CB 0.054 32.806 32.600 0.252 0.000 1.723 76 M HN 0.298 nan 8.290 nan 0.000 0.449 77 R N 3.880 124.285 120.500 -0.158 0.000 2.868 77 R HA 0.106 4.446 4.340 -0.001 0.000 0.289 77 R C 0.532 176.156 176.300 -1.127 0.000 1.443 77 R CA -0.410 55.367 56.100 -0.538 0.000 1.651 77 R CB 0.550 30.567 30.300 -0.472 0.000 1.242 77 R HN 0.709 nan 8.270 nan 0.000 0.621 78 K N 1.813 121.860 120.400 -0.590 0.000 2.032 78 K HA -0.269 4.050 4.320 -0.001 0.000 0.218 78 K C 1.078 177.447 176.600 -0.386 0.000 1.054 78 K CA 2.352 58.387 56.287 -0.421 0.000 0.941 78 K CB 0.252 32.698 32.500 -0.091 0.000 0.720 78 K HN 0.294 nan 8.250 nan 0.000 0.449 79 E N -0.160 119.883 120.200 -0.262 0.000 2.114 79 E HA -0.192 4.158 4.350 -0.001 0.000 0.199 79 E C 2.026 178.506 176.600 -0.199 0.000 1.008 79 E CA 1.612 57.919 56.400 -0.155 0.000 0.810 79 E CB -0.643 29.000 29.700 -0.096 0.000 0.739 79 E HN 0.162 nan 8.360 nan 0.000 0.456 80 V N 0.499 120.189 119.914 -0.374 0.000 2.295 80 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 80 V C 1.941 177.915 176.094 -0.200 0.000 1.049 80 V CA 1.897 64.011 62.300 -0.309 0.000 1.024 80 V CB -0.727 30.859 31.823 -0.395 0.000 0.648 80 V HN 0.236 nan 8.190 nan 0.000 0.447 81 Y N 0.339 120.526 120.300 -0.189 0.000 2.274 81 Y HA -0.209 4.339 4.550 -0.003 0.000 0.290 81 Y C 2.555 178.518 175.900 0.105 0.000 1.145 81 Y CA 1.231 59.204 58.100 -0.212 0.000 1.203 81 Y CB -1.132 37.029 38.460 -0.498 0.000 0.984 81 Y HN 0.288 nan 8.280 nan 0.000 0.533 82 Q N 0.684 120.586 119.800 0.169 0.000 2.079 82 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 82 Q C 1.975 178.070 176.000 0.158 0.000 0.974 82 Q CA 1.791 57.709 55.803 0.192 0.000 0.840 82 Q CB -0.253 28.546 28.738 0.101 0.000 0.898 82 Q HN 0.565 nan 8.270 nan 0.000 0.430 83 Q N -0.777 119.076 119.800 0.088 0.000 2.079 83 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 83 Q C 2.150 178.212 176.000 0.104 0.000 0.974 83 Q CA 1.690 57.535 55.803 0.070 0.000 0.840 83 Q CB -0.084 28.670 28.738 0.025 0.000 0.898 83 Q HN 0.280 nan 8.270 nan 0.000 0.430 84 V N 0.870 120.865 119.914 0.135 0.000 2.295 84 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 84 V C 2.487 178.724 176.094 0.239 0.000 1.049 84 V CA 1.937 64.332 62.300 0.159 0.000 1.024 84 V CB -0.717 31.200 31.823 0.156 0.000 0.648 84 V HN 0.378 nan 8.190 nan 0.000 0.447 85 S N -0.087 115.858 115.700 0.409 0.000 2.353 85 S HA -0.247 4.222 4.470 -0.001 0.000 0.222 85 S C 2.235 176.969 174.600 0.222 0.000 1.035 85 S CA 2.256 60.692 58.200 0.394 0.000 1.025 85 S CB -0.426 63.036 63.200 0.435 0.000 0.902 85 S HN 0.607 nan 8.310 nan 0.000 0.440 86 S N 1.347 117.149 115.700 0.171 0.000 2.387 86 S HA -0.081 4.389 4.470 -0.001 0.000 0.230 86 S C 1.965 176.617 174.600 0.088 0.000 1.035 86 S CA 1.207 59.474 58.200 0.113 0.000 1.014 86 S CB -0.357 62.894 63.200 0.085 0.000 0.836 86 S HN 0.543 nan 8.310 nan 0.000 0.466 87 R N 0.458 121.004 120.500 0.077 0.000 2.090 87 R HA 0.108 4.448 4.340 -0.001 0.000 0.228 87 R C 2.176 178.496 176.300 0.035 0.000 1.110 87 R CA 1.051 57.179 56.100 0.047 0.000 0.973 87 R CB -0.441 29.879 30.300 0.034 0.000 0.869 87 R HN 0.419 nan 8.270 nan 0.000 0.440 88 I N 0.644 121.225 120.570 0.019 0.000 2.315 88 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 88 I C 2.267 178.422 176.117 0.063 0.000 1.117 88 I CA 0.948 62.227 61.300 -0.035 0.000 1.404 88 I CB -0.213 37.623 38.000 -0.273 0.000 1.071 88 I HN 0.110 nan 8.210 nan 0.000 0.419 89 M N 0.459 120.132 119.600 0.121 0.000 2.108 89 M HA -0.190 4.290 4.480 -0.001 0.000 0.261 89 M C 1.927 178.283 176.300 0.093 0.000 1.066 89 M CA 1.674 57.048 55.300 0.122 0.000 1.107 89 M CB -1.623 31.044 32.600 0.112 0.000 1.356 89 M HN 0.262 nan 8.290 nan 0.000 0.406 90 N N 0.574 119.319 118.700 0.075 0.000 2.289 90 N HA -0.047 4.693 4.740 -0.001 0.000 0.184 90 N C 1.873 177.426 175.510 0.071 0.000 1.016 90 N CA 0.935 54.022 53.050 0.062 0.000 0.872 90 N CB -0.329 38.185 38.487 0.045 0.000 0.973 90 N HN 0.402 nan 8.380 nan 0.000 0.433 91 L N 0.283 121.556 121.223 0.083 0.000 2.109 91 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 91 L C 2.068 179.078 176.870 0.233 0.000 1.086 91 L CA 0.644 55.557 54.840 0.122 0.000 0.760 91 L CB -0.324 41.791 42.059 0.095 0.000 0.910 91 L HN 0.108 nan 8.230 nan 0.000 0.437 92 L N -0.614 120.725 121.223 0.195 0.000 2.141 92 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 92 L C 2.677 179.704 176.870 0.262 0.000 1.094 92 L CA 0.939 55.929 54.840 0.250 0.000 0.763 92 L CB -0.480 41.654 42.059 0.124 0.000 0.908 92 L HN 0.209 nan 8.230 nan 0.000 0.437 93 R N 0.018 120.608 120.500 0.151 0.000 2.159 93 R HA -0.141 4.198 4.340 -0.001 0.000 0.237 93 R C 1.814 178.148 176.300 0.057 0.000 1.131 93 R CA 0.832 56.991 56.100 0.098 0.000 0.982 93 R CB -0.217 30.120 30.300 0.063 0.000 0.868 93 R HN 0.323 nan 8.270 nan 0.000 0.453 94 E N -0.186 120.019 120.200 0.008 0.000 2.478 94 E HA -0.133 4.217 4.350 -0.001 0.000 0.198 94 E C 0.777 177.171 176.600 -0.342 0.000 1.046 94 E CA 1.009 57.295 56.400 -0.190 0.000 0.870 94 E CB 0.049 29.560 29.700 -0.316 0.000 0.818 94 E HN 0.532 nan 8.360 nan 0.000 0.527 95 Y N -0.656 119.656 120.300 0.021 0.000 2.449 95 Y HA 0.249 4.799 4.550 -0.001 0.000 0.254 95 Y C 0.745 176.664 175.900 0.032 0.000 1.140 95 Y CA -0.111 58.003 58.100 0.024 0.000 1.272 95 Y CB 1.046 39.520 38.460 0.022 0.000 1.114 95 Y HN -0.213 nan 8.280 nan 0.000 0.525 96 S N -0.915 114.867 115.700 0.136 0.000 2.604 96 S HA 0.194 4.664 4.470 -0.001 0.000 0.296 96 S C -0.356 174.290 174.600 0.077 0.000 1.097 96 S CA -0.626 57.636 58.200 0.103 0.000 0.883 96 S CB 0.594 63.869 63.200 0.125 0.000 1.081 96 S HN 0.112 nan 8.310 nan 0.000 0.448 97 E N 2.233 122.468 120.200 0.057 0.000 2.158 97 E HA 0.131 4.480 4.350 -0.001 0.000 0.191 97 E C -0.026 176.608 176.600 0.056 0.000 0.982 97 E CA 0.867 57.296 56.400 0.047 0.000 0.823 97 E CB 0.070 29.790 29.700 0.034 0.000 0.766 97 E HN 0.510 nan 8.360 nan 0.000 0.468 98 K N 1.153 121.592 120.400 0.065 0.000 2.184 98 K HA 0.328 4.648 4.320 -0.001 0.000 0.259 98 K C -0.550 176.106 176.600 0.094 0.000 1.119 98 K CA -0.073 56.256 56.287 0.070 0.000 0.991 98 K CB 0.408 32.947 32.500 0.065 0.000 1.522 98 K HN 0.076 nan 8.250 nan 0.000 0.405 99 I N 0.728 121.355 120.570 0.095 0.000 2.582 99 I HA 0.225 4.395 4.170 -0.001 0.000 0.292 99 I C -1.332 174.858 176.117 0.121 0.000 1.066 99 I CA -0.651 60.720 61.300 0.119 0.000 1.053 99 I CB 1.940 40.006 38.000 0.110 0.000 1.241 99 I HN 0.461 nan 8.210 nan 0.000 0.421 100 E N 8.010 128.312 120.200 0.170 0.000 2.185 100 E HA 0.410 4.760 4.350 -0.001 0.000 0.261 100 E C -1.362 175.355 176.600 0.197 0.000 0.879 100 E CA -0.687 55.817 56.400 0.174 0.000 0.756 100 E CB 1.409 31.221 29.700 0.188 0.000 1.152 100 E HN 0.584 nan 8.360 nan 0.000 0.416 101 I N 4.732 125.378 120.570 0.126 0.000 2.308 101 I HA 0.151 4.321 4.170 -0.001 0.000 0.293 101 I C 1.021 177.200 176.117 0.105 0.000 1.078 101 I CA -0.083 61.269 61.300 0.087 0.000 1.292 101 I CB 1.211 39.245 38.000 0.057 0.000 1.423 101 I HN 0.667 nan 8.210 nan 0.000 0.493 102 A N 4.886 127.789 122.820 0.138 0.000 2.072 102 A HA 0.118 4.437 4.320 -0.001 0.000 0.216 102 A C 1.003 178.631 177.584 0.074 0.000 1.156 102 A CA 1.091 53.225 52.037 0.162 0.000 0.701 102 A CB -0.014 19.186 19.000 0.333 0.000 0.816 102 A HN 0.754 nan 8.150 nan 0.000 0.458 103 S N -2.881 112.823 115.700 0.006 0.000 2.680 103 S HA 0.319 4.789 4.470 -0.001 0.000 0.276 103 S C 0.559 175.125 174.600 -0.058 0.000 1.189 103 S CA 0.108 58.302 58.200 -0.010 0.000 0.909 103 S CB -0.290 62.900 63.200 -0.017 0.000 1.227 103 S HN 0.288 nan 8.310 nan 0.000 0.501 104 I N 1.351 121.916 120.570 -0.008 0.000 2.454 104 I HA -0.099 4.071 4.170 -0.001 0.000 0.254 104 I C 0.818 176.796 176.117 -0.231 0.000 1.156 104 I CA 2.316 63.637 61.300 0.035 0.000 1.433 104 I CB -0.123 38.031 38.000 0.257 0.000 1.082 104 I HN 0.799 nan 8.210 nan 0.000 0.432 105 D N -0.633 119.466 120.400 -0.502 0.000 2.620 105 D HA 0.149 4.789 4.640 -0.001 0.000 0.260 105 D C -0.259 175.187 176.300 -1.423 0.000 1.367 105 D CA -0.212 53.008 54.000 -1.300 0.000 0.805 105 D CB -0.002 40.204 40.800 -0.989 0.000 1.096 105 D HN 0.316 nan 8.370 nan 0.000 0.488 106 E N -0.120 119.586 120.200 -0.823 0.000 2.314 106 E HA 0.747 5.097 4.350 -0.001 0.000 0.272 106 E C -1.409 174.954 176.600 -0.396 0.000 0.884 106 E CA -1.203 54.811 56.400 -0.644 0.000 0.753 106 E CB 2.494 32.047 29.700 -0.244 0.000 1.213 106 E HN 0.208 nan 8.360 nan 0.000 0.432 107 A N 2.204 124.766 122.820 -0.429 0.000 2.488 107 A HA 0.625 4.944 4.320 -0.001 0.000 0.298 107 A C -1.982 175.528 177.584 -0.124 0.000 1.044 107 A CA -0.582 51.364 52.037 -0.151 0.000 0.693 107 A CB 0.784 19.731 19.000 -0.088 0.000 1.272 107 A HN 0.548 nan 8.150 nan 0.000 0.402 108 Y N 0.985 121.386 120.300 0.169 0.000 2.341 108 Y HA 0.641 5.191 4.550 -0.000 0.000 0.337 108 Y C -0.410 175.569 175.900 0.132 0.000 1.014 108 Y CA -0.547 57.684 58.100 0.218 0.000 1.111 108 Y CB 1.891 40.465 38.460 0.190 0.000 1.194 108 Y HN 0.506 nan 8.280 nan 0.000 0.462 109 L N 3.505 124.884 121.223 0.260 0.000 2.356 109 L HA 0.315 4.655 4.340 -0.001 0.000 0.277 109 L C -0.615 176.362 176.870 0.179 0.000 0.996 109 L CA -0.673 54.278 54.840 0.185 0.000 0.822 109 L CB 1.571 43.712 42.059 0.136 0.000 1.256 109 L HN 0.530 nan 8.230 nan 0.000 0.413 110 D N 3.997 124.485 120.400 0.147 0.000 2.422 110 D HA 0.186 4.826 4.640 -0.001 0.000 0.227 110 D C 0.623 176.987 176.300 0.107 0.000 1.190 110 D CA -0.180 53.893 54.000 0.123 0.000 0.905 110 D CB 0.691 41.548 40.800 0.094 0.000 1.034 110 D HN 0.541 nan 8.370 nan 0.000 0.507 111 I N 0.608 121.245 120.570 0.112 0.000 3.874 111 I HA 0.151 4.320 4.170 -0.001 0.000 0.331 111 I C 1.034 177.196 176.117 0.074 0.000 1.489 111 I CA -0.550 60.809 61.300 0.099 0.000 1.187 111 I CB 0.186 38.254 38.000 0.113 0.000 1.150 111 I HN -0.034 nan 8.210 nan 0.000 0.412 112 S N 1.781 117.518 115.700 0.062 0.000 2.370 112 S HA -0.165 4.305 4.470 -0.001 0.000 0.226 112 S C 1.260 175.876 174.600 0.026 0.000 1.033 112 S CA 1.868 60.089 58.200 0.035 0.000 1.011 112 S CB -0.260 62.958 63.200 0.031 0.000 0.852 112 S HN 0.617 nan 8.310 nan 0.000 0.457 113 D N 0.279 120.699 120.400 0.034 0.000 2.340 113 D HA 0.077 4.717 4.640 -0.001 0.000 0.220 113 D C 1.412 177.731 176.300 0.032 0.000 1.039 113 D CA 0.390 54.406 54.000 0.027 0.000 0.866 113 D CB 0.176 40.991 40.800 0.026 0.000 0.913 113 D HN 0.273 nan 8.370 nan 0.000 0.523 114 K N 0.300 120.728 120.400 0.045 0.000 2.287 114 K HA 0.113 4.432 4.320 -0.001 0.000 0.199 114 K C 1.157 177.788 176.600 0.051 0.000 1.061 114 K CA 0.332 56.651 56.287 0.053 0.000 0.976 114 K CB 0.581 33.128 32.500 0.078 0.000 0.898 114 K HN 0.127 nan 8.250 nan 0.000 0.492 115 V N -1.338 118.606 119.914 0.049 0.000 3.019 115 V HA 0.476 4.595 4.120 -0.001 0.000 0.317 115 V C 0.733 176.836 176.094 0.015 0.000 1.094 115 V CA -0.926 61.399 62.300 0.043 0.000 1.000 115 V CB 2.316 34.178 31.823 0.064 0.000 1.060 115 V HN -0.023 nan 8.190 nan 0.000 0.443 116 R N 0.495 121.000 120.500 0.008 0.000 2.265 116 R HA 0.308 4.647 4.340 -0.001 0.000 0.194 116 R C -0.526 175.745 176.300 -0.049 0.000 0.931 116 R CA 0.889 56.979 56.100 -0.016 0.000 1.032 116 R CB 0.248 30.545 30.300 -0.005 0.000 0.980 116 R HN 1.055 nan 8.270 nan 0.000 0.497 117 D N -3.899 116.474 120.400 -0.045 0.000 2.779 117 D HA 0.010 4.650 4.640 -0.001 0.000 0.331 117 D C -0.100 176.180 176.300 -0.033 0.000 1.331 117 D CA -0.738 53.201 54.000 -0.102 0.000 0.866 117 D CB -0.167 40.608 40.800 -0.043 0.000 1.409 117 D HN -0.303 nan 8.370 nan 0.000 0.486 118 Y N -0.267 120.062 120.300 0.047 0.000 2.373 118 Y HA 0.102 4.652 4.550 -0.000 0.000 0.293 118 Y C 2.521 178.475 175.900 0.089 0.000 1.129 118 Y CA 1.034 59.175 58.100 0.067 0.000 1.226 118 Y CB -0.294 38.196 38.460 0.049 0.000 1.000 118 Y HN 0.414 nan 8.280 nan 0.000 0.549 119 R N 0.715 121.336 120.500 0.203 0.000 2.070 119 R HA -0.193 4.147 4.340 -0.001 0.000 0.233 119 R C 1.934 178.343 176.300 0.181 0.000 1.137 119 R CA 2.038 58.226 56.100 0.147 0.000 0.945 119 R CB -0.200 30.148 30.300 0.080 0.000 0.845 119 R HN 0.369 nan 8.270 nan 0.000 0.430 120 E N -0.256 120.026 120.200 0.136 0.000 2.110 120 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 120 E C 1.933 178.618 176.600 0.143 0.000 0.988 120 E CA 1.118 57.590 56.400 0.119 0.000 0.804 120 E CB -0.088 29.659 29.700 0.079 0.000 0.745 120 E HN 0.489 nan 8.360 nan 0.000 0.458 121 A N 0.828 123.753 122.820 0.176 0.000 1.877 121 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 121 A C 2.036 179.729 177.584 0.181 0.000 1.186 121 A CA 1.483 53.632 52.037 0.187 0.000 0.620 121 A CB -0.904 18.262 19.000 0.277 0.000 0.822 121 A HN 0.422 nan 8.150 nan 0.000 0.443 122 Y N 1.589 121.948 120.300 0.100 0.000 2.114 122 Y HA -0.293 4.256 4.550 -0.001 0.000 0.282 122 Y C 2.218 178.139 175.900 0.035 0.000 1.165 122 Y CA 2.356 60.490 58.100 0.056 0.000 1.148 122 Y CB -0.291 38.198 38.460 0.049 0.000 0.972 122 Y HN 0.346 nan 8.280 nan 0.000 0.504 123 N N 0.371 119.183 118.700 0.187 0.000 2.166 123 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 123 N C 1.807 177.312 175.510 -0.008 0.000 1.019 123 N CA 1.440 54.537 53.050 0.078 0.000 0.856 123 N CB -0.745 37.819 38.487 0.129 0.000 0.993 123 N HN 0.425 nan 8.380 nan 0.000 0.426 124 L N 0.949 122.185 121.223 0.023 0.000 2.083 124 L HA 0.045 4.384 4.340 -0.001 0.000 0.209 124 L C 2.016 178.825 176.870 -0.102 0.000 1.083 124 L CA 1.574 56.419 54.840 0.008 0.000 0.752 124 L CB -1.077 41.017 42.059 0.060 0.000 0.899 124 L HN 0.144 nan 8.230 nan 0.000 0.433 125 G N -0.360 108.359 108.800 -0.135 0.000 2.421 125 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 125 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 125 G C 1.584 176.333 174.900 -0.251 0.000 1.171 125 G CA 1.114 46.089 45.100 -0.209 0.000 0.775 125 G HN 0.439 nan 8.290 nan 0.000 0.543 126 L N 0.098 121.149 121.223 -0.286 0.000 2.012 126 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 126 L C 2.763 179.546 176.870 -0.145 0.000 1.073 126 L CA 1.645 56.347 54.840 -0.230 0.000 0.748 126 L CB -0.497 41.433 42.059 -0.214 0.000 0.891 126 L HN 0.326 nan 8.230 nan 0.000 0.431 127 E N 0.654 120.789 120.200 -0.107 0.000 2.118 127 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 127 E C 2.272 178.801 176.600 -0.118 0.000 0.992 127 E CA 1.287 57.659 56.400 -0.047 0.000 0.804 127 E CB -0.002 29.723 29.700 0.042 0.000 0.741 127 E HN 0.497 nan 8.360 nan 0.000 0.458 128 I N 0.454 120.847 120.570 -0.294 0.000 2.233 128 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 128 I C 2.442 178.413 176.117 -0.243 0.000 1.093 128 I CA 0.999 62.021 61.300 -0.464 0.000 1.380 128 I CB -0.180 37.468 38.000 -0.587 0.000 1.067 128 I HN 0.029 nan 8.210 nan 0.000 0.413 129 K N 0.682 120.966 120.400 -0.195 0.000 2.063 129 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 129 K C 1.897 178.436 176.600 -0.102 0.000 1.048 129 K CA 1.402 57.604 56.287 -0.141 0.000 0.928 129 K CB -0.193 32.226 32.500 -0.135 0.000 0.713 129 K HN 0.309 nan 8.250 nan 0.000 0.442 130 N N 1.095 119.744 118.700 -0.085 0.000 2.142 130 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 130 N C 1.687 177.179 175.510 -0.031 0.000 1.023 130 N CA 1.081 54.101 53.050 -0.049 0.000 0.852 130 N CB -0.147 38.322 38.487 -0.031 0.000 0.998 130 N HN 0.067 nan 8.380 nan 0.000 0.424 131 K N 1.778 122.168 120.400 -0.018 0.000 2.009 131 K HA -0.006 4.314 4.320 -0.001 0.000 0.210 131 K C 1.938 178.532 176.600 -0.009 0.000 1.049 131 K CA 1.107 57.408 56.287 0.023 0.000 0.929 131 K CB -0.559 32.007 32.500 0.111 0.000 0.714 131 K HN 0.141 nan 8.250 nan 0.000 0.440 132 I N 0.361 120.901 120.570 -0.049 0.000 2.286 132 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 132 I C 2.218 178.286 176.117 -0.081 0.000 1.115 132 I CA 0.837 62.086 61.300 -0.084 0.000 1.392 132 I CB -0.305 37.608 38.000 -0.145 0.000 1.065 132 I HN 0.196 nan 8.210 nan 0.000 0.418 133 L N 0.887 122.069 121.223 -0.069 0.000 2.093 133 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 133 L C 2.352 179.200 176.870 -0.036 0.000 1.085 133 L CA 1.832 56.639 54.840 -0.054 0.000 0.755 133 L CB -0.483 41.548 42.059 -0.046 0.000 0.904 133 L HN 0.188 nan 8.230 nan 0.000 0.435 134 E N -0.818 119.367 120.200 -0.025 0.000 2.046 134 E HA -0.171 4.179 4.350 -0.001 0.000 0.190 134 E C 2.014 178.606 176.600 -0.013 0.000 0.982 134 E CA 0.944 57.336 56.400 -0.014 0.000 0.800 134 E CB -0.108 29.590 29.700 -0.004 0.000 0.756 134 E HN 0.321 nan 8.360 nan 0.000 0.449 135 K N 0.487 120.878 120.400 -0.014 0.000 2.103 135 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 135 K C 1.512 178.099 176.600 -0.022 0.000 1.052 135 K CA 0.984 57.263 56.287 -0.013 0.000 0.945 135 K CB 0.224 32.721 32.500 -0.006 0.000 0.722 135 K HN 0.113 nan 8.250 nan 0.000 0.443 136 E N -0.129 120.047 120.200 -0.039 0.000 2.641 136 E HA 0.056 4.405 4.350 -0.001 0.000 0.224 136 E C -0.425 176.146 176.600 -0.048 0.000 0.951 136 E CA -0.094 56.279 56.400 -0.046 0.000 1.102 136 E CB 0.808 30.467 29.700 -0.069 0.000 1.091 136 E HN -0.005 nan 8.360 nan 0.000 0.507 137 K N 0.980 121.353 120.400 -0.045 0.000 3.096 137 K HA -0.164 4.156 4.320 -0.001 0.000 0.266 137 K C -0.232 176.337 176.600 -0.052 0.000 1.043 137 K CA 0.595 56.859 56.287 -0.038 0.000 0.758 137 K CB -1.472 31.015 32.500 -0.022 0.000 1.260 137 K HN 0.192 nan 8.250 nan 0.000 0.481 138 I N 1.238 121.759 120.570 -0.082 0.000 2.436 138 I HA 0.153 4.323 4.170 -0.001 0.000 0.289 138 I C 1.061 177.112 176.117 -0.110 0.000 1.010 138 I CA -0.424 60.810 61.300 -0.109 0.000 1.098 138 I CB 1.928 39.829 38.000 -0.166 0.000 1.266 138 I HN 0.142 nan 8.210 nan 0.000 0.434 139 T N 4.301 118.809 114.554 -0.078 0.000 2.882 139 T HA 0.752 5.101 4.350 -0.001 0.000 0.287 139 T C -0.095 174.580 174.700 -0.040 0.000 0.992 139 T CA -0.557 61.514 62.100 -0.048 0.000 1.076 139 T CB 1.767 70.638 68.868 0.005 0.000 0.961 139 T HN 0.486 nan 8.240 nan 0.000 0.490 140 V N -0.625 119.268 119.914 -0.035 0.000 3.160 140 V HA 0.874 4.994 4.120 -0.001 0.000 0.310 140 V C -0.498 175.581 176.094 -0.026 0.000 1.181 140 V CA -0.946 61.359 62.300 0.008 0.000 1.047 140 V CB 1.784 33.626 31.823 0.032 0.000 1.068 140 V HN 1.010 nan 8.190 nan 0.000 0.441 141 T N 1.516 116.046 114.554 -0.040 0.000 2.823 141 T HA 0.707 5.057 4.350 -0.001 0.000 0.279 141 T C -0.584 174.052 174.700 -0.107 0.000 0.998 141 T CA -0.352 61.715 62.100 -0.055 0.000 0.994 141 T CB 1.574 70.433 68.868 -0.016 0.000 0.960 141 T HN 0.746 nan 8.240 nan 0.000 0.448 142 V N 2.218 122.082 119.914 -0.083 0.000 2.483 142 V HA 0.807 4.926 4.120 -0.001 0.000 0.295 142 V C 0.556 176.656 176.094 0.011 0.000 1.035 142 V CA -0.590 61.661 62.300 -0.082 0.000 0.896 142 V CB 1.848 33.605 31.823 -0.109 0.000 0.986 142 V HN 1.040 nan 8.190 nan 0.000 0.447 143 G N 4.502 113.356 108.800 0.090 0.000 2.530 143 G HA2 0.778 4.737 3.960 -0.001 0.000 0.316 143 G HA3 0.778 4.737 3.960 -0.001 0.000 0.316 143 G C -1.215 173.784 174.900 0.164 0.000 1.298 143 G CA -0.441 44.759 45.100 0.167 0.000 0.948 143 G HN 0.579 nan 8.290 nan 0.000 0.486 144 I N 1.465 122.102 120.570 0.111 0.000 2.499 144 I HA 0.620 4.790 4.170 -0.001 0.000 0.288 144 I C -0.069 176.067 176.117 0.032 0.000 1.048 144 I CA -0.534 60.835 61.300 0.114 0.000 1.062 144 I CB 2.246 40.314 38.000 0.112 0.000 1.238 144 I HN 0.584 nan 8.210 nan 0.000 0.426 145 S N 3.658 119.448 115.700 0.150 0.000 2.724 145 S HA 0.288 4.758 4.470 -0.001 0.000 0.278 145 S C 0.279 175.070 174.600 0.318 0.000 1.190 145 S CA -0.640 57.642 58.200 0.137 0.000 0.860 145 S CB 1.359 64.641 63.200 0.138 0.000 1.206 145 S HN 0.746 nan 8.310 nan 0.000 0.507 146 K N 0.391 120.962 120.400 0.286 0.000 2.366 146 K HA 0.075 4.395 4.320 -0.001 0.000 0.198 146 K C 0.323 177.058 176.600 0.224 0.000 1.044 146 K CA 1.104 57.541 56.287 0.249 0.000 0.973 146 K CB -0.543 32.064 32.500 0.177 0.000 0.767 146 K HN 0.520 nan 8.250 nan 0.000 0.475 147 N N -0.826 118.033 118.700 0.265 0.000 2.972 147 N HA 0.148 4.887 4.740 -0.001 0.000 0.262 147 N C -0.266 175.387 175.510 0.238 0.000 1.478 147 N CA -1.078 52.135 53.050 0.271 0.000 0.841 147 N CB 1.036 39.759 38.487 0.393 0.000 1.512 147 N HN -0.275 nan 8.380 nan 0.000 0.548 148 K N -0.444 120.067 120.400 0.185 0.000 2.057 148 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 148 K C 1.413 178.010 176.600 -0.004 0.000 1.049 148 K CA 1.616 57.928 56.287 0.042 0.000 0.931 148 K CB -0.434 31.879 32.500 -0.312 0.000 0.714 148 K HN 0.339 nan 8.250 nan 0.000 0.440 149 V N 0.786 120.624 119.914 -0.127 0.000 2.295 149 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 149 V C 1.987 177.863 176.094 -0.363 0.000 1.049 149 V CA 1.769 63.850 62.300 -0.365 0.000 1.024 149 V CB -0.518 30.855 31.823 -0.750 0.000 0.648 149 V HN 0.151 nan 8.190 nan 0.000 0.447 150 F N 0.318 120.211 119.950 -0.096 0.000 2.558 150 F HA 0.137 4.664 4.527 -0.000 0.000 0.298 150 F C 2.234 178.021 175.800 -0.021 0.000 1.119 150 F CA 0.793 58.758 58.000 -0.059 0.000 1.451 150 F CB -0.633 38.343 39.000 -0.041 0.000 1.091 150 F HN 0.069 nan 8.300 nan 0.000 0.563 151 A N -0.115 122.795 122.820 0.151 0.000 1.930 151 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 151 A C 2.261 179.874 177.584 0.049 0.000 1.176 151 A CA 1.389 53.517 52.037 0.153 0.000 0.632 151 A CB -0.496 18.648 19.000 0.240 0.000 0.819 151 A HN 0.306 nan 8.150 nan 0.000 0.445 152 K N -0.090 120.178 120.400 -0.220 0.000 2.025 152 K HA -0.052 4.268 4.320 -0.001 0.000 0.207 152 K C 1.793 178.323 176.600 -0.116 0.000 1.049 152 K CA 1.508 57.499 56.287 -0.492 0.000 0.933 152 K CB -0.317 31.818 32.500 -0.609 0.000 0.714 152 K HN 0.451 nan 8.250 nan 0.000 0.438 153 I N 1.219 121.725 120.570 -0.106 0.000 2.208 153 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 153 I C 2.491 178.633 176.117 0.043 0.000 1.097 153 I CA 1.210 62.483 61.300 -0.045 0.000 1.363 153 I CB -0.412 37.539 38.000 -0.081 0.000 1.051 153 I HN 0.308 nan 8.210 nan 0.000 0.413 154 A N 0.775 123.644 122.820 0.082 0.000 1.883 154 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 154 A C 2.534 180.177 177.584 0.098 0.000 1.186 154 A CA 2.156 54.248 52.037 0.092 0.000 0.624 154 A CB -0.873 18.185 19.000 0.096 0.000 0.822 154 A HN 0.459 nan 8.150 nan 0.000 0.444 155 A N -0.249 122.661 122.820 0.150 0.000 1.898 155 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 155 A C 1.742 179.396 177.584 0.118 0.000 1.181 155 A CA 1.741 53.875 52.037 0.162 0.000 0.620 155 A CB -0.568 18.624 19.000 0.320 0.000 0.819 155 A HN 0.460 nan 8.150 nan 0.000 0.442 156 D N -0.227 120.237 120.400 0.108 0.000 2.182 156 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 156 D C 1.878 178.215 176.300 0.060 0.000 0.986 156 D CA 1.382 55.428 54.000 0.077 0.000 0.847 156 D CB -0.301 40.525 40.800 0.044 0.000 0.942 156 D HN 0.530 nan 8.370 nan 0.000 0.467 157 M N -0.255 119.377 119.600 0.054 0.000 2.388 157 M HA 0.054 4.534 4.480 -0.001 0.000 0.265 157 M C 1.886 178.208 176.300 0.036 0.000 1.088 157 M CA 0.717 56.041 55.300 0.041 0.000 1.134 157 M CB 0.301 32.924 32.600 0.038 0.000 1.384 157 M HN -0.071 nan 8.290 nan 0.000 0.447 158 A N 0.930 123.775 122.820 0.041 0.000 2.267 158 A HA 0.078 4.398 4.320 -0.001 0.000 0.213 158 A C 0.785 178.377 177.584 0.012 0.000 1.192 158 A CA -0.238 51.816 52.037 0.027 0.000 0.851 158 A CB -0.221 18.799 19.000 0.034 0.000 0.881 158 A HN 0.450 nan 8.150 nan 0.000 0.494 159 K N 1.172 121.588 120.400 0.027 0.000 2.168 159 K HA 0.471 4.791 4.320 -0.001 0.000 0.258 159 K C -2.595 173.972 176.600 -0.055 0.000 1.010 159 K CA -1.326 54.968 56.287 0.012 0.000 0.929 159 K CB 0.299 32.848 32.500 0.081 0.000 0.998 159 K HN 0.044 nan 8.250 nan 0.000 0.479 160 P HA 0.067 nan 4.420 nan 0.000 0.280 160 P C -0.829 176.410 177.300 -0.102 0.000 1.272 160 P CA -0.542 62.452 63.100 -0.177 0.000 0.819 160 P CB 0.347 31.740 31.700 -0.512 0.000 1.122 161 N N -1.169 117.509 118.700 -0.036 0.000 2.699 161 N HA -0.149 4.591 4.740 -0.001 0.000 0.256 161 N C -0.112 175.375 175.510 -0.039 0.000 0.993 161 N CA 1.242 54.274 53.050 -0.029 0.000 0.759 161 N CB -1.283 37.189 38.487 -0.026 0.000 0.906 161 N HN 0.775 nan 8.380 nan 0.000 0.541 162 G N -0.259 108.521 108.800 -0.033 0.000 3.140 162 G HA2 0.807 4.766 3.960 -0.001 0.000 0.271 162 G HA3 0.807 4.766 3.960 -0.001 0.000 0.271 162 G C -0.934 173.948 174.900 -0.031 0.000 1.370 162 G CA -0.450 44.636 45.100 -0.024 0.000 1.014 162 G HN 0.588 nan 8.290 nan 0.000 0.541 163 I N -0.432 120.134 120.570 -0.006 0.000 2.702 163 I HA 0.566 4.736 4.170 -0.001 0.000 0.287 163 I C -1.610 174.556 176.117 0.083 0.000 1.342 163 I CA -0.720 60.572 61.300 -0.014 0.000 1.063 163 I CB 1.879 39.794 38.000 -0.142 0.000 1.331 163 I HN 0.572 nan 8.210 nan 0.000 0.427 164 K N 6.491 126.941 120.400 0.083 0.000 2.464 164 K HA 0.765 5.085 4.320 -0.001 0.000 0.253 164 K C -2.130 174.513 176.600 0.071 0.000 0.933 164 K CA -0.610 55.735 56.287 0.098 0.000 0.801 164 K CB 2.506 35.041 32.500 0.059 0.000 1.271 164 K HN 0.392 nan 8.250 nan 0.000 0.430 165 V N 4.995 124.926 119.914 0.029 0.000 2.495 165 V HA 0.467 4.586 4.120 -0.001 0.000 0.298 165 V C -0.351 175.634 176.094 -0.183 0.000 1.031 165 V CA -0.750 61.484 62.300 -0.111 0.000 0.871 165 V CB 1.582 33.312 31.823 -0.155 0.000 0.988 165 V HN 0.698 nan 8.190 nan 0.000 0.432 166 I N 4.723 125.143 120.570 -0.249 0.000 2.428 166 I HA 0.286 4.456 4.170 -0.001 0.000 0.279 166 I C -0.116 175.806 176.117 -0.325 0.000 1.040 166 I CA -0.572 60.608 61.300 -0.199 0.000 1.171 166 I CB 1.304 39.261 38.000 -0.071 0.000 1.312 166 I HN 0.787 nan 8.210 nan 0.000 0.470 167 D N 3.386 123.613 120.400 -0.288 0.000 2.398 167 D HA 0.042 4.682 4.640 -0.001 0.000 0.247 167 D C 0.681 176.958 176.300 -0.038 0.000 1.227 167 D CA -0.305 53.611 54.000 -0.140 0.000 0.980 167 D CB 0.863 41.659 40.800 -0.006 0.000 1.106 167 D HN 0.259 nan 8.370 nan 0.000 0.493 168 D N -0.727 119.717 120.400 0.074 0.000 2.133 168 D HA -0.206 4.434 4.640 -0.001 0.000 0.195 168 D C 1.582 177.850 176.300 -0.053 0.000 0.997 168 D CA 1.503 55.505 54.000 0.002 0.000 0.840 168 D CB -0.241 40.581 40.800 0.036 0.000 0.947 168 D HN 0.758 nan 8.370 nan 0.000 0.452 169 E N 0.530 120.710 120.200 -0.033 0.000 2.051 169 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 169 E C 1.940 178.496 176.600 -0.073 0.000 0.991 169 E CA 1.083 57.456 56.400 -0.045 0.000 0.799 169 E CB 0.006 29.689 29.700 -0.028 0.000 0.748 169 E HN 0.287 nan 8.360 nan 0.000 0.449 170 E N -0.234 119.915 120.200 -0.084 0.000 2.204 170 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 170 E C 1.977 178.481 176.600 -0.159 0.000 0.990 170 E CA 0.920 57.261 56.400 -0.098 0.000 0.821 170 E CB 0.189 29.835 29.700 -0.090 0.000 0.750 170 E HN 0.161 nan 8.360 nan 0.000 0.477 171 V N 1.203 120.971 119.914 -0.243 0.000 2.343 171 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 171 V C 2.149 178.056 176.094 -0.313 0.000 1.051 171 V CA 2.002 64.020 62.300 -0.469 0.000 1.036 171 V CB -0.338 31.154 31.823 -0.551 0.000 0.654 171 V HN 0.254 nan 8.190 nan 0.000 0.451 172 K N -0.275 120.016 120.400 -0.180 0.000 2.097 172 K HA -0.179 4.141 4.320 -0.001 0.000 0.205 172 K C 2.372 178.928 176.600 -0.073 0.000 1.050 172 K CA 1.345 57.567 56.287 -0.107 0.000 0.938 172 K CB -0.220 32.237 32.500 -0.072 0.000 0.718 172 K HN 0.317 nan 8.250 nan 0.000 0.442 173 R N 1.347 121.805 120.500 -0.069 0.000 2.066 173 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 173 R C 2.194 178.480 176.300 -0.022 0.000 1.131 173 R CA 1.032 57.108 56.100 -0.039 0.000 0.955 173 R CB -0.196 30.082 30.300 -0.036 0.000 0.851 173 R HN 0.116 nan 8.270 nan 0.000 0.432 174 L N 0.582 121.789 121.223 -0.026 0.000 2.131 174 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 174 L C 2.406 179.318 176.870 0.070 0.000 1.092 174 L CA 1.086 55.949 54.840 0.040 0.000 0.759 174 L CB -0.327 41.796 42.059 0.108 0.000 0.903 174 L HN 0.284 nan 8.230 nan 0.000 0.435 175 I N -0.630 119.964 120.570 0.040 0.000 2.361 175 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 175 I C 2.725 178.860 176.117 0.030 0.000 1.133 175 I CA 1.249 62.584 61.300 0.059 0.000 1.413 175 I CB -0.252 37.762 38.000 0.024 0.000 1.073 175 I HN 0.247 nan 8.210 nan 0.000 0.424 176 R N 0.384 120.891 120.500 0.012 0.000 2.080 176 R HA -0.037 4.302 4.340 -0.001 0.000 0.222 176 R C 1.891 178.196 176.300 0.009 0.000 1.107 176 R CA 1.035 57.139 56.100 0.006 0.000 0.980 176 R CB 0.094 30.393 30.300 -0.003 0.000 0.879 176 R HN 0.416 nan 8.270 nan 0.000 0.439 177 E N 0.168 120.375 120.200 0.012 0.000 2.340 177 E HA 0.008 4.358 4.350 -0.001 0.000 0.198 177 E C -0.076 176.535 176.600 0.017 0.000 0.961 177 E CA -0.292 56.115 56.400 0.012 0.000 0.905 177 E CB 0.258 29.962 29.700 0.007 0.000 0.884 177 E HN -0.029 nan 8.360 nan 0.000 0.491 178 L N 3.111 124.353 121.223 0.031 0.000 2.513 178 L HA 0.013 4.353 4.340 -0.001 0.000 0.272 178 L C -0.015 176.864 176.870 0.015 0.000 1.187 178 L CA 0.181 55.039 54.840 0.032 0.000 0.895 178 L CB 0.361 42.457 42.059 0.061 0.000 1.147 178 L HN -0.125 nan 8.230 nan 0.000 0.483 179 D N 4.641 125.045 120.400 0.007 0.000 2.451 179 D HA -0.131 4.509 4.640 -0.001 0.000 0.254 179 D C 1.441 177.736 176.300 -0.008 0.000 1.204 179 D CA 0.431 54.431 54.000 -0.001 0.000 0.896 179 D CB 0.428 41.226 40.800 -0.002 0.000 1.136 179 D HN 0.741 nan 8.370 nan 0.000 0.499 180 I N 3.764 124.329 120.570 -0.009 0.000 2.502 180 I HA -0.336 3.833 4.170 -0.001 0.000 0.258 180 I C 1.908 178.013 176.117 -0.020 0.000 1.172 180 I CA 1.257 62.546 61.300 -0.018 0.000 1.430 180 I CB 0.204 38.196 38.000 -0.013 0.000 1.086 180 I HN 0.500 nan 8.210 nan 0.000 0.440 181 A N -0.263 122.548 122.820 -0.015 0.000 2.015 181 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 181 A C 1.679 179.251 177.584 -0.020 0.000 1.163 181 A CA 1.648 53.677 52.037 -0.014 0.000 0.646 181 A CB -0.390 18.603 19.000 -0.011 0.000 0.806 181 A HN 0.445 nan 8.150 nan 0.000 0.448 182 D N -0.349 120.036 120.400 -0.024 0.000 2.349 182 D HA 0.123 4.763 4.640 -0.001 0.000 0.224 182 D C 0.053 176.317 176.300 -0.060 0.000 1.029 182 D CA 0.201 54.182 54.000 -0.032 0.000 0.879 182 D CB 0.106 40.894 40.800 -0.021 0.000 0.906 182 D HN 0.155 nan 8.370 nan 0.000 0.528 183 V N 2.644 122.517 119.914 -0.068 0.000 2.488 183 V HA 0.121 4.241 4.120 -0.001 0.000 0.277 183 V C -1.973 174.084 176.094 -0.062 0.000 1.046 183 V CA -1.508 60.725 62.300 -0.112 0.000 0.986 183 V CB 1.004 32.757 31.823 -0.117 0.000 0.989 183 V HN -0.106 nan 8.190 nan 0.000 0.475 184 P HA 0.144 nan 4.420 nan 0.000 0.263 184 P C 0.966 178.271 177.300 0.009 0.000 1.175 184 P CA 1.576 64.646 63.100 -0.049 0.000 0.761 184 P CB 0.455 32.102 31.700 -0.087 0.000 0.794 185 G N 2.526 111.303 108.800 -0.040 0.000 2.195 185 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.246 185 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.246 185 G C 0.025 174.906 174.900 -0.033 0.000 0.984 185 G CA -0.491 44.562 45.100 -0.079 0.000 0.633 185 G HN 0.473 nan 8.290 nan 0.000 0.525 186 I N 2.413 122.983 120.570 -0.001 0.000 2.330 186 I HA 0.562 4.731 4.170 -0.001 0.000 0.286 186 I C 1.129 177.238 176.117 -0.014 0.000 1.025 186 I CA -0.362 60.939 61.300 0.002 0.000 1.197 186 I CB 0.266 38.274 38.000 0.012 0.000 1.358 186 I HN 0.159 nan 8.210 nan 0.000 0.467 187 G N 4.656 113.445 108.800 -0.019 0.000 2.557 187 G HA2 0.274 4.233 3.960 -0.001 0.000 0.302 187 G HA3 0.274 4.233 3.960 -0.001 0.000 0.302 187 G C 0.702 175.592 174.900 -0.017 0.000 1.311 187 G CA -0.554 44.533 45.100 -0.021 0.000 1.030 187 G HN 0.622 nan 8.290 nan 0.000 0.509 188 N N -0.864 117.826 118.700 -0.016 0.000 2.021 188 N HA -0.187 4.553 4.740 -0.001 0.000 0.198 188 N C 2.255 177.756 175.510 -0.014 0.000 1.041 188 N CA 1.244 54.285 53.050 -0.014 0.000 0.862 188 N CB -0.158 38.321 38.487 -0.014 0.000 1.048 188 N HN 0.417 nan 8.380 nan 0.000 0.427 189 I N 0.944 121.504 120.570 -0.016 0.000 2.151 189 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 189 I C 2.155 178.262 176.117 -0.016 0.000 1.080 189 I CA 1.321 62.611 61.300 -0.016 0.000 1.339 189 I CB -0.599 37.390 38.000 -0.019 0.000 1.039 189 I HN 0.250 nan 8.210 nan 0.000 0.409 190 T N 0.610 115.155 114.554 -0.016 0.000 2.812 190 T HA -0.058 4.291 4.350 -0.001 0.000 0.264 190 T C 2.076 176.770 174.700 -0.010 0.000 1.042 190 T CA 1.185 63.278 62.100 -0.013 0.000 1.140 190 T CB -0.321 68.541 68.868 -0.010 0.000 0.870 190 T HN 0.467 nan 8.240 nan 0.000 0.445 191 A N 1.681 124.495 122.820 -0.009 0.000 1.908 191 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 191 A C 2.240 179.818 177.584 -0.009 0.000 1.181 191 A CA 2.036 54.068 52.037 -0.008 0.000 0.627 191 A CB -0.627 18.368 19.000 -0.009 0.000 0.818 191 A HN 0.428 nan 8.150 nan 0.000 0.445 192 E N 0.365 120.558 120.200 -0.011 0.000 2.051 192 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 192 E C 1.942 178.535 176.600 -0.012 0.000 0.991 192 E CA 1.848 58.242 56.400 -0.011 0.000 0.799 192 E CB -0.274 29.420 29.700 -0.011 0.000 0.748 192 E HN 0.631 nan 8.360 nan 0.000 0.449 193 K N -0.149 120.243 120.400 -0.014 0.000 2.103 193 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 193 K C 2.276 178.867 176.600 -0.015 0.000 1.048 193 K CA 1.450 57.727 56.287 -0.016 0.000 0.930 193 K CB -0.253 32.235 32.500 -0.020 0.000 0.716 193 K HN 0.203 nan 8.250 nan 0.000 0.444 194 L N 0.927 122.143 121.223 -0.012 0.000 2.109 194 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 194 L C 2.578 179.443 176.870 -0.009 0.000 1.086 194 L CA 1.030 55.864 54.840 -0.010 0.000 0.760 194 L CB -0.313 41.742 42.059 -0.006 0.000 0.910 194 L HN 0.147 nan 8.230 nan 0.000 0.437 195 K N 0.825 121.220 120.400 -0.008 0.000 2.097 195 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 195 K C 2.062 178.658 176.600 -0.007 0.000 1.049 195 K CA 1.327 57.610 56.287 -0.007 0.000 0.933 195 K CB 0.094 32.590 32.500 -0.007 0.000 0.717 195 K HN 0.105 nan 8.250 nan 0.000 0.442 196 K N 0.251 120.645 120.400 -0.009 0.000 2.362 196 K HA -0.011 4.308 4.320 -0.001 0.000 0.200 196 K C 1.248 177.842 176.600 -0.010 0.000 1.046 196 K CA 0.656 56.937 56.287 -0.010 0.000 0.952 196 K CB 0.164 32.657 32.500 -0.012 0.000 0.753 196 K HN 0.198 nan 8.250 nan 0.000 0.466 197 L N -0.776 120.441 121.223 -0.011 0.000 2.667 197 L HA 0.191 4.531 4.340 -0.001 0.000 0.232 197 L C 0.966 177.833 176.870 -0.007 0.000 1.138 197 L CA 0.112 54.946 54.840 -0.011 0.000 0.921 197 L CB 0.513 42.564 42.059 -0.015 0.000 1.180 197 L HN 0.331 nan 8.230 nan 0.000 0.487 198 G N 0.983 109.779 108.800 -0.005 0.000 2.184 198 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.264 198 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.264 198 G C 0.330 175.229 174.900 -0.002 0.000 0.975 198 G CA -0.117 44.981 45.100 -0.003 0.000 0.642 198 G HN 0.330 nan 8.290 nan 0.000 0.536 199 I N 1.609 122.177 120.570 -0.003 0.000 2.329 199 I HA 0.197 4.367 4.170 -0.001 0.000 0.295 199 I C 0.746 176.862 176.117 -0.002 0.000 1.109 199 I CA -0.268 61.032 61.300 -0.001 0.000 1.297 199 I CB 0.434 38.433 38.000 -0.002 0.000 1.433 199 I HN 0.070 nan 8.210 nan 0.000 0.509 200 N N 5.281 123.981 118.700 -0.001 0.000 2.181 200 N HA 0.151 4.890 4.740 -0.001 0.000 0.207 200 N C -0.030 175.479 175.510 -0.000 0.000 1.182 200 N CA 0.057 53.106 53.050 -0.001 0.000 0.893 200 N CB 1.048 39.535 38.487 -0.001 0.000 1.032 200 N HN 0.463 nan 8.380 nan 0.000 0.513 201 K N 0.437 120.838 120.400 0.002 0.000 2.482 201 K HA 0.374 4.693 4.320 -0.001 0.000 0.257 201 K C 1.104 177.707 176.600 0.004 0.000 0.969 201 K CA -0.634 55.655 56.287 0.004 0.000 0.842 201 K CB 1.864 34.369 32.500 0.007 0.000 1.359 201 K HN -0.196 nan 8.250 nan 0.000 0.441 202 L N 0.782 122.009 121.223 0.006 0.000 2.012 202 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 202 L C 2.310 179.186 176.870 0.010 0.000 1.073 202 L CA 1.322 56.163 54.840 0.002 0.000 0.748 202 L CB -0.346 41.722 42.059 0.015 0.000 0.891 202 L HN 0.465 nan 8.230 nan 0.000 0.431 203 V N 0.227 120.150 119.914 0.015 0.000 2.453 203 V HA -0.323 3.796 4.120 -0.001 0.000 0.252 203 V C 1.953 178.055 176.094 0.014 0.000 1.068 203 V CA 2.220 64.528 62.300 0.014 0.000 1.070 203 V CB -0.466 31.363 31.823 0.010 0.000 0.664 203 V HN 0.503 nan 8.190 nan 0.000 0.461 204 D N 0.088 120.495 120.400 0.012 0.000 2.218 204 D HA -0.135 4.505 4.640 -0.001 0.000 0.204 204 D C 2.193 178.504 176.300 0.018 0.000 0.976 204 D CA 1.798 55.806 54.000 0.012 0.000 0.853 204 D CB -0.369 40.436 40.800 0.008 0.000 0.939 204 D HN 0.742 nan 8.370 nan 0.000 0.481 205 T N -1.367 113.200 114.554 0.022 0.000 3.051 205 T HA -0.010 4.340 4.350 -0.001 0.000 0.269 205 T C 2.134 176.865 174.700 0.052 0.000 1.127 205 T CA 0.294 62.415 62.100 0.035 0.000 1.107 205 T CB -0.292 68.600 68.868 0.039 0.000 0.898 205 T HN 0.138 nan 8.240 nan 0.000 0.517 206 L N 1.526 122.773 121.223 0.040 0.000 2.209 206 L HA 0.068 4.407 4.340 -0.001 0.000 0.207 206 L C 2.959 179.853 176.870 0.040 0.000 1.094 206 L CA 1.153 56.018 54.840 0.042 0.000 0.790 206 L CB -0.382 41.694 42.059 0.028 0.000 0.932 206 L HN 0.428 nan 8.230 nan 0.000 0.447 207 S N -0.745 114.974 115.700 0.031 0.000 2.501 207 S HA 0.073 4.542 4.470 -0.001 0.000 0.220 207 S C 0.810 175.428 174.600 0.031 0.000 0.997 207 S CA -0.267 57.949 58.200 0.027 0.000 0.919 207 S CB -0.181 63.030 63.200 0.018 0.000 0.778 207 S HN 0.271 nan 8.310 nan 0.000 0.523 208 I N 2.413 123.005 120.570 0.036 0.000 2.519 208 I HA 0.208 4.378 4.170 -0.001 0.000 0.287 208 I C 0.347 176.496 176.117 0.054 0.000 1.047 208 I CA -0.669 60.650 61.300 0.032 0.000 1.381 208 I CB 1.150 39.161 38.000 0.018 0.000 1.417 208 I HN 0.268 nan 8.210 nan 0.000 0.540 209 E N 5.600 125.828 120.200 0.046 0.000 2.465 209 E HA -0.148 4.202 4.350 -0.001 0.000 0.260 209 E C 0.240 176.895 176.600 0.092 0.000 0.980 209 E CA -0.025 56.418 56.400 0.072 0.000 0.927 209 E CB 0.603 30.331 29.700 0.046 0.000 0.934 209 E HN 0.640 nan 8.360 nan 0.000 0.459 210 F N 5.215 125.169 119.950 0.006 0.000 2.095 210 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 210 F C 1.475 177.280 175.800 0.008 0.000 1.104 210 F CA 2.128 60.133 58.000 0.009 0.000 1.232 210 F CB -0.009 38.997 39.000 0.010 0.000 0.987 210 F HN 0.625 nan 8.300 nan 0.000 0.475 211 D N 0.281 120.684 120.400 0.006 0.000 2.158 211 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 211 D C 2.217 178.423 176.300 -0.157 0.000 0.995 211 D CA 1.375 55.320 54.000 -0.091 0.000 0.846 211 D CB -0.375 40.440 40.800 0.024 0.000 0.941 211 D HN 0.364 nan 8.370 nan 0.000 0.456 212 K N -0.036 120.300 120.400 -0.106 0.000 2.062 212 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 212 K C 2.081 178.599 176.600 -0.138 0.000 1.051 212 K CA 0.385 56.617 56.287 -0.092 0.000 0.941 212 K CB -0.118 32.354 32.500 -0.047 0.000 0.719 212 K HN -0.000 nan 8.250 nan 0.000 0.440 213 L N 2.069 123.182 121.223 -0.182 0.000 2.046 213 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 213 L C 2.282 178.987 176.870 -0.275 0.000 1.077 213 L CA 1.844 56.570 54.840 -0.190 0.000 0.747 213 L CB -0.551 41.410 42.059 -0.164 0.000 0.896 213 L HN 0.114 nan 8.230 nan 0.000 0.432 214 K N -0.763 119.334 120.400 -0.505 0.000 2.009 214 K HA -0.157 4.162 4.320 -0.001 0.000 0.210 214 K C 1.992 178.452 176.600 -0.232 0.000 1.049 214 K CA 1.598 57.600 56.287 -0.476 0.000 0.929 214 K CB -0.812 31.262 32.500 -0.710 0.000 0.714 214 K HN 0.458 nan 8.250 nan 0.000 0.440 215 G N 0.998 109.684 108.800 -0.189 0.000 2.499 215 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.221 215 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.221 215 G C 1.328 176.177 174.900 -0.085 0.000 1.109 215 G CA 1.158 46.194 45.100 -0.108 0.000 0.749 215 G HN 0.367 nan 8.290 nan 0.000 0.568 216 M N 0.565 120.108 119.600 -0.095 0.000 2.299 216 M HA 0.276 4.756 4.480 -0.001 0.000 0.264 216 M C 2.103 178.368 176.300 -0.059 0.000 1.095 216 M CA 1.125 56.385 55.300 -0.067 0.000 1.165 216 M CB -0.020 32.543 32.600 -0.061 0.000 1.349 216 M HN 0.314 nan 8.290 nan 0.000 0.446 217 I N -2.685 117.843 120.570 -0.069 0.000 4.082 217 I HA 0.569 4.738 4.170 -0.001 0.000 0.337 217 I C 0.545 176.634 176.117 -0.046 0.000 1.352 217 I CA 0.004 61.275 61.300 -0.048 0.000 1.097 217 I CB -0.362 37.620 38.000 -0.030 0.000 1.048 217 I HN 0.347 nan 8.210 nan 0.000 0.393 218 G N 2.397 111.157 108.800 -0.067 0.000 2.692 218 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 218 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 218 G C 0.139 175.012 174.900 -0.044 0.000 1.243 218 G CA 0.131 45.201 45.100 -0.050 0.000 0.782 218 G HN 0.520 nan 8.290 nan 0.000 0.625 219 E N 0.654 120.846 120.200 -0.014 0.000 2.058 219 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 219 E C 2.754 179.424 176.600 0.117 0.000 0.997 219 E CA 2.363 58.801 56.400 0.063 0.000 0.801 219 E CB -0.219 29.541 29.700 0.101 0.000 0.746 219 E HN 1.213 nan 8.360 nan 0.000 0.450 220 A N 0.995 123.858 122.820 0.072 0.000 1.858 220 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 220 A C 2.151 179.800 177.584 0.108 0.000 1.190 220 A CA 1.893 53.976 52.037 0.077 0.000 0.617 220 A CB -0.502 18.510 19.000 0.020 0.000 0.827 220 A HN 0.181 nan 8.150 nan 0.000 0.443 221 K N -0.498 119.943 120.400 0.068 0.000 2.147 221 K HA -0.010 4.310 4.320 -0.001 0.000 0.205 221 K C 2.131 178.842 176.600 0.185 0.000 1.049 221 K CA 1.069 57.425 56.287 0.115 0.000 0.936 221 K CB -0.280 32.248 32.500 0.048 0.000 0.722 221 K HN 0.447 nan 8.250 nan 0.000 0.446 222 A N 1.185 124.080 122.820 0.124 0.000 1.858 222 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 222 A C 1.835 179.584 177.584 0.276 0.000 1.190 222 A CA 1.637 53.755 52.037 0.135 0.000 0.617 222 A CB -0.335 18.643 19.000 -0.037 0.000 0.827 222 A HN 0.203 nan 8.150 nan 0.000 0.443 223 K N -1.734 118.862 120.400 0.327 0.000 2.097 223 K HA -0.165 4.155 4.320 -0.001 0.000 0.206 223 K C 1.970 178.711 176.600 0.235 0.000 1.049 223 K CA 1.647 58.099 56.287 0.275 0.000 0.933 223 K CB -0.386 32.243 32.500 0.215 0.000 0.717 223 K HN 0.625 nan 8.250 nan 0.000 0.442 224 Y N 1.903 122.275 120.300 0.119 0.000 2.070 224 Y HA -0.229 4.321 4.550 -0.001 0.000 0.280 224 Y C 1.805 177.759 175.900 0.089 0.000 1.148 224 Y CA 1.460 59.631 58.100 0.119 0.000 1.125 224 Y CB -0.449 38.057 38.460 0.076 0.000 0.975 224 Y HN -0.088 nan 8.280 nan 0.000 0.492 225 L N -0.304 120.918 121.223 -0.002 0.000 2.042 225 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 225 L C 2.531 179.358 176.870 -0.072 0.000 1.076 225 L CA 1.693 56.449 54.840 -0.141 0.000 0.749 225 L CB -0.641 41.422 42.059 0.006 0.000 0.893 225 L HN 0.310 nan 8.230 nan 0.000 0.432 226 I N -0.269 120.325 120.570 0.040 0.000 2.179 226 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 226 I C 2.864 179.003 176.117 0.036 0.000 1.088 226 I CA 1.622 62.957 61.300 0.058 0.000 1.357 226 I CB -0.371 37.700 38.000 0.119 0.000 1.051 226 I HN 0.365 nan 8.210 nan 0.000 0.409 227 S N 1.337 117.067 115.700 0.051 0.000 2.383 227 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 227 S C 2.020 176.668 174.600 0.080 0.000 1.030 227 S CA 1.177 59.424 58.200 0.078 0.000 1.002 227 S CB -0.868 62.416 63.200 0.140 0.000 0.829 227 S HN 0.417 nan 8.310 nan 0.000 0.467 228 L N 1.235 122.449 121.223 -0.015 0.000 2.056 228 L HA 0.018 4.358 4.340 -0.001 0.000 0.207 228 L C 3.254 180.154 176.870 0.051 0.000 1.078 228 L CA 1.122 55.947 54.840 -0.025 0.000 0.749 228 L CB -0.866 41.013 42.059 -0.302 0.000 0.901 228 L HN 0.487 nan 8.230 nan 0.000 0.433 229 A N 0.188 123.014 122.820 0.011 0.000 1.940 229 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 229 A C 2.266 179.868 177.584 0.030 0.000 1.176 229 A CA 1.493 53.546 52.037 0.027 0.000 0.631 229 A CB -0.480 18.530 19.000 0.017 0.000 0.814 229 A HN 0.358 nan 8.150 nan 0.000 0.446 230 R N -1.073 119.446 120.500 0.032 0.000 2.323 230 R HA -0.004 4.336 4.340 -0.001 0.000 0.198 230 R C 0.089 176.407 176.300 0.030 0.000 0.988 230 R CA 0.577 56.692 56.100 0.025 0.000 1.041 230 R CB -0.093 30.221 30.300 0.023 0.000 0.926 230 R HN 0.471 nan 8.270 nan 0.000 0.476 231 D N 1.271 121.700 120.400 0.049 0.000 2.800 231 D HA -0.177 4.462 4.640 -0.001 0.000 0.232 231 D C -0.600 175.741 176.300 0.069 0.000 1.137 231 D CA 0.968 54.998 54.000 0.051 0.000 0.718 231 D CB -1.035 39.762 40.800 -0.005 0.000 1.084 231 D HN 0.453 nan 8.370 nan 0.000 0.432 232 E N -0.310 119.945 120.200 0.092 0.000 2.789 232 E HA 0.078 4.427 4.350 -0.001 0.000 0.208 232 E C -0.427 176.236 176.600 0.105 0.000 0.988 232 E CA -0.528 55.916 56.400 0.074 0.000 1.092 232 E CB 0.502 30.224 29.700 0.038 0.000 1.066 232 E HN 0.410 nan 8.360 nan 0.000 0.465 233 Y N 2.731 123.048 120.300 0.029 0.000 2.336 233 Y HA 0.213 4.763 4.550 -0.001 0.000 0.335 233 Y C -0.390 175.532 175.900 0.037 0.000 1.046 233 Y CA -0.469 57.647 58.100 0.028 0.000 1.198 233 Y CB 0.507 38.980 38.460 0.021 0.000 1.182 233 Y HN 0.007 nan 8.280 nan 0.000 0.502 234 N N 5.425 123.792 118.700 -0.555 0.000 2.454 234 N HA 0.215 4.955 4.740 -0.001 0.000 0.291 234 N C -2.009 173.137 175.510 -0.607 0.000 1.079 234 N CA -0.517 52.286 53.050 -0.411 0.000 0.893 234 N CB 1.940 40.326 38.487 -0.168 0.000 1.512 234 N HN 0.624 nan 8.380 nan 0.000 0.497 235 E N 2.752 122.659 120.200 -0.489 0.000 2.263 235 E HA 0.467 4.817 4.350 -0.001 0.000 0.268 235 E C -2.521 173.996 176.600 -0.138 0.000 0.884 235 E CA -1.420 54.794 56.400 -0.310 0.000 0.766 235 E CB 2.787 32.324 29.700 -0.271 0.000 1.196 235 E HN 0.535 nan 8.360 nan 0.000 0.416 236 P HA 0.299 nan 4.420 nan 0.000 0.275 236 P C -0.206 177.064 177.300 -0.051 0.000 1.228 236 P CA -0.600 62.467 63.100 -0.055 0.000 0.786 236 P CB 0.908 32.581 31.700 -0.044 0.000 0.927 237 I N 3.414 123.974 120.570 -0.018 0.000 2.363 237 I HA 0.200 4.370 4.170 -0.001 0.000 0.292 237 I C 1.302 177.429 176.117 0.017 0.000 1.075 237 I CA 0.182 61.483 61.300 0.002 0.000 1.333 237 I CB -0.370 37.668 38.000 0.064 0.000 1.415 237 I HN 0.362 nan 8.210 nan 0.000 0.502 238 R N 2.687 123.193 120.500 0.011 0.000 2.750 238 R HA 0.679 5.018 4.340 -0.001 0.000 0.281 238 R C -0.715 175.607 176.300 0.037 0.000 0.972 238 R CA -0.791 55.321 56.100 0.020 0.000 0.912 238 R CB 0.765 31.067 30.300 0.003 0.000 1.187 238 R HN 0.331 nan 8.270 nan 0.000 0.464 239 T N 2.857 117.435 114.554 0.040 0.000 2.867 239 T HA 0.088 4.438 4.350 -0.001 0.000 0.297 239 T C 0.061 174.786 174.700 0.042 0.000 0.989 239 T CA 0.032 62.160 62.100 0.047 0.000 1.159 239 T CB 0.152 69.044 68.868 0.041 0.000 0.928 239 T HN 0.279 nan 8.240 nan 0.000 0.538 240 R N 2.230 122.760 120.500 0.050 0.000 2.312 240 R HA 0.509 4.848 4.340 -0.001 0.000 0.311 240 R C -0.821 175.511 176.300 0.053 0.000 1.004 240 R CA -0.644 55.485 56.100 0.048 0.000 0.902 240 R CB 1.244 31.576 30.300 0.053 0.000 1.073 240 R HN 0.347 nan 8.270 nan 0.000 0.457 241 V N 3.935 123.881 119.914 0.054 0.000 2.417 241 V HA 0.265 4.384 4.120 -0.001 0.000 0.291 241 V C 0.406 176.555 176.094 0.093 0.000 1.024 241 V CA -0.863 61.480 62.300 0.072 0.000 0.861 241 V CB 1.481 33.347 31.823 0.072 0.000 0.985 241 V HN 0.665 nan 8.190 nan 0.000 0.436 242 R N 3.632 124.204 120.500 0.120 0.000 2.502 242 R HA 0.072 4.411 4.340 -0.001 0.000 0.292 242 R C 0.864 177.307 176.300 0.239 0.000 0.998 242 R CA 0.487 56.683 56.100 0.161 0.000 1.056 242 R CB 0.353 30.755 30.300 0.170 0.000 0.939 242 R HN 0.668 nan 8.270 nan 0.000 0.411 243 K N 1.262 121.732 120.400 0.116 0.000 2.352 243 K HA 0.063 4.382 4.320 -0.001 0.000 0.194 243 K C -0.197 176.246 176.600 -0.261 0.000 1.038 243 K CA 0.477 56.727 56.287 -0.062 0.000 1.023 243 K CB 0.604 33.051 32.500 -0.087 0.000 0.840 243 K HN 0.713 nan 8.250 nan 0.000 0.519 244 S N -0.010 115.710 115.700 0.034 0.000 2.537 244 S HA 0.552 5.021 4.470 -0.001 0.000 0.271 244 S C -0.971 173.809 174.600 0.300 0.000 1.148 244 S CA -1.019 57.234 58.200 0.088 0.000 0.868 244 S CB 1.499 64.683 63.200 -0.027 0.000 1.115 244 S HN 0.042 nan 8.310 nan 0.000 0.461 245 I N 1.388 122.198 120.570 0.400 0.000 2.533 245 I HA 0.775 4.944 4.170 -0.001 0.000 0.290 245 I C 0.374 176.657 176.117 0.276 0.000 1.056 245 I CA -0.459 61.015 61.300 0.290 0.000 1.057 245 I CB 2.204 40.344 38.000 0.234 0.000 1.240 245 I HN 1.061 nan 8.210 nan 0.000 0.423 246 G N 3.925 112.839 108.800 0.190 0.000 2.645 246 G HA2 0.792 4.751 3.960 -0.001 0.000 0.292 246 G HA3 0.792 4.751 3.960 -0.001 0.000 0.292 246 G C -1.977 173.005 174.900 0.137 0.000 1.415 246 G CA -0.650 44.546 45.100 0.159 0.000 0.785 246 G HN 0.504 nan 8.290 nan 0.000 0.483 247 R N -0.582 119.988 120.500 0.117 0.000 2.566 247 R HA 0.673 5.013 4.340 -0.001 0.000 0.271 247 R C -2.023 174.323 176.300 0.077 0.000 1.071 247 R CA -0.686 55.479 56.100 0.108 0.000 0.915 247 R CB 1.593 31.978 30.300 0.142 0.000 1.228 247 R HN 0.638 nan 8.270 nan 0.000 0.449 248 I N 5.944 126.550 120.570 0.061 0.000 2.569 248 I HA 0.563 4.732 4.170 -0.001 0.000 0.290 248 I C -1.272 174.867 176.117 0.037 0.000 1.088 248 I CA -0.688 60.634 61.300 0.037 0.000 1.047 248 I CB 2.040 40.051 38.000 0.017 0.000 1.237 248 I HN 0.618 nan 8.210 nan 0.000 0.421 249 V N 3.783 123.712 119.914 0.026 0.000 2.960 249 V HA 0.703 4.822 4.120 -0.001 0.000 0.315 249 V C -0.177 175.879 176.094 -0.064 0.000 1.087 249 V CA -0.449 61.863 62.300 0.020 0.000 0.982 249 V CB 1.716 33.594 31.823 0.092 0.000 1.039 249 V HN 0.748 nan 8.190 nan 0.000 0.437 250 T N 4.841 119.351 114.554 -0.073 0.000 2.845 250 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 250 T C 0.014 174.543 174.700 -0.284 0.000 0.980 250 T CA -0.229 61.785 62.100 -0.143 0.000 1.071 250 T CB 0.831 69.650 68.868 -0.081 0.000 0.941 250 T HN 0.706 nan 8.240 nan 0.000 0.487 251 M N 2.614 121.935 119.600 -0.466 0.000 2.274 251 M HA 0.295 4.775 4.480 -0.001 0.000 0.344 251 M C 1.608 177.767 176.300 -0.234 0.000 1.161 251 M CA -0.732 54.096 55.300 -0.787 0.000 1.126 251 M CB 0.954 33.023 32.600 -0.883 0.000 1.522 251 M HN 0.476 nan 8.290 nan 0.000 0.461 252 K N 2.109 122.508 120.400 -0.002 0.000 2.089 252 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 252 K C 0.299 176.933 176.600 0.056 0.000 1.048 252 K CA 1.682 58.026 56.287 0.095 0.000 0.926 252 K CB 0.198 32.806 32.500 0.181 0.000 0.714 252 K HN 0.736 nan 8.250 nan 0.000 0.448 253 R N -0.724 119.795 120.500 0.032 0.000 2.707 253 R HA 0.345 4.685 4.340 -0.001 0.000 0.272 253 R C -1.127 175.167 176.300 -0.010 0.000 1.011 253 R CA -0.944 55.172 56.100 0.026 0.000 0.893 253 R CB 0.650 30.979 30.300 0.049 0.000 1.233 253 R HN -0.181 nan 8.270 nan 0.000 0.464 254 N N 0.744 119.439 118.700 -0.009 0.000 2.381 254 N HA 0.188 4.928 4.740 -0.001 0.000 0.241 254 N C -0.614 174.891 175.510 -0.008 0.000 1.279 254 N CA 0.328 53.365 53.050 -0.023 0.000 0.896 254 N CB 1.197 39.677 38.487 -0.012 0.000 1.118 254 N HN 0.661 nan 8.380 nan 0.000 0.438 255 S N -0.647 115.045 115.700 -0.014 0.000 2.627 255 S HA 0.493 4.963 4.470 -0.001 0.000 0.268 255 S C -1.323 173.275 174.600 -0.004 0.000 1.130 255 S CA -0.873 57.327 58.200 0.001 0.000 0.819 255 S CB 0.748 63.960 63.200 0.019 0.000 1.100 255 S HN 0.749 nan 8.310 nan 0.000 0.465 256 R N 1.514 122.016 120.500 0.003 0.000 2.559 256 R HA 0.339 4.678 4.340 -0.001 0.000 0.448 256 R C -0.608 175.696 176.300 0.006 0.000 0.953 256 R CA -0.640 55.461 56.100 0.001 0.000 1.086 256 R CB -0.373 29.927 30.300 -0.000 0.000 1.491 256 R HN 0.362 nan 8.270 nan 0.000 0.597 257 N N 1.977 120.684 118.700 0.011 0.000 2.485 257 N HA 0.053 4.793 4.740 -0.001 0.000 0.243 257 N C 0.758 176.275 175.510 0.011 0.000 0.987 257 N CA -0.291 52.767 53.050 0.014 0.000 0.940 257 N CB 1.493 39.991 38.487 0.020 0.000 1.122 257 N HN 0.231 nan 8.380 nan 0.000 0.509 258 L N 4.052 125.280 121.223 0.007 0.000 2.034 258 L HA -0.207 4.132 4.340 -0.001 0.000 0.217 258 L C 1.887 178.750 176.870 -0.012 0.000 1.077 258 L CA 1.931 56.770 54.840 -0.001 0.000 0.769 258 L CB -0.154 41.911 42.059 0.010 0.000 0.890 258 L HN 0.555 nan 8.230 nan 0.000 0.435 259 E N -0.630 119.572 120.200 0.003 0.000 2.150 259 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 259 E C 2.091 178.687 176.600 -0.007 0.000 0.985 259 E CA 1.255 57.656 56.400 0.001 0.000 0.814 259 E CB -0.118 29.593 29.700 0.019 0.000 0.752 259 E HN 0.718 nan 8.360 nan 0.000 0.466 260 E N 0.351 120.560 120.200 0.014 0.000 2.158 260 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 260 E C 2.010 178.662 176.600 0.086 0.000 0.982 260 E CA 0.373 56.797 56.400 0.041 0.000 0.823 260 E CB 0.103 29.839 29.700 0.059 0.000 0.766 260 E HN 0.191 nan 8.360 nan 0.000 0.468 261 I N 0.552 121.158 120.570 0.059 0.000 2.584 261 I HA -0.156 4.014 4.170 -0.001 0.000 0.255 261 I C 2.304 178.408 176.117 -0.022 0.000 1.145 261 I CA 0.441 61.799 61.300 0.096 0.000 1.462 261 I CB -0.139 37.872 38.000 0.018 0.000 1.102 261 I HN 0.015 nan 8.210 nan 0.000 0.433 262 K N 1.044 121.330 120.400 -0.191 0.000 2.052 262 K HA -0.224 4.096 4.320 -0.001 0.000 0.215 262 K C -0.407 175.779 176.600 -0.689 0.000 1.053 262 K CA 2.125 58.072 56.287 -0.566 0.000 0.934 262 K CB -1.388 30.828 32.500 -0.474 0.000 0.717 262 K HN 0.256 nan 8.250 nan 0.000 0.450 263 P HA -0.167 nan 4.420 nan 0.000 0.216 263 P C 0.878 178.073 177.300 -0.174 0.000 1.150 263 P CA 1.365 64.348 63.100 -0.195 0.000 0.837 263 P CB -0.040 31.514 31.700 -0.243 0.000 0.786 264 Y N -1.136 119.111 120.300 -0.089 0.000 2.163 264 Y HA -0.115 4.434 4.550 -0.002 0.000 0.288 264 Y C 2.294 178.163 175.900 -0.052 0.000 1.136 264 Y CA 0.775 58.849 58.100 -0.044 0.000 1.147 264 Y CB -1.429 37.004 38.460 -0.045 0.000 0.987 264 Y HN -0.151 nan 8.280 nan 0.000 0.509 265 L N -0.802 120.433 121.223 0.020 0.000 2.012 265 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 265 L C 1.968 178.874 176.870 0.060 0.000 1.073 265 L CA 1.796 56.615 54.840 -0.034 0.000 0.748 265 L CB -0.993 40.961 42.059 -0.176 0.000 0.891 265 L HN 0.079 nan 8.230 nan 0.000 0.431 266 F N -0.046 119.893 119.950 -0.019 0.000 2.171 266 F HA -0.112 4.415 4.527 -0.001 0.000 0.300 266 F C 2.669 178.449 175.800 -0.033 0.000 1.090 266 F CA 1.105 59.037 58.000 -0.114 0.000 1.293 266 F CB -1.119 37.941 39.000 0.100 0.000 1.013 266 F HN 0.095 nan 8.300 nan 0.000 0.486 267 R N 0.085 120.714 120.500 0.216 0.000 2.073 267 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 267 R C 2.436 178.826 176.300 0.151 0.000 1.134 267 R CA 1.367 57.561 56.100 0.157 0.000 0.952 267 R CB -0.788 29.582 30.300 0.118 0.000 0.850 267 R HN 0.249 nan 8.270 nan 0.000 0.433 268 A N 1.023 123.932 122.820 0.148 0.000 1.940 268 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 268 A C 2.123 179.826 177.584 0.198 0.000 1.176 268 A CA 1.256 53.384 52.037 0.151 0.000 0.631 268 A CB -0.470 18.603 19.000 0.121 0.000 0.814 268 A HN 0.209 nan 8.150 nan 0.000 0.446 269 I N -0.715 119.963 120.570 0.180 0.000 2.252 269 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 269 I C 2.533 178.820 176.117 0.284 0.000 1.102 269 I CA 1.067 62.523 61.300 0.259 0.000 1.385 269 I CB -0.358 37.635 38.000 -0.013 0.000 1.064 269 I HN 0.298 nan 8.210 nan 0.000 0.414 270 E N 1.052 121.359 120.200 0.180 0.000 2.033 270 E HA -0.262 4.087 4.350 -0.001 0.000 0.199 270 E C 2.035 178.780 176.600 0.242 0.000 1.011 270 E CA 1.578 58.100 56.400 0.204 0.000 0.815 270 E CB -0.332 29.467 29.700 0.166 0.000 0.755 270 E HN 0.545 nan 8.360 nan 0.000 0.451 271 E N 0.434 120.757 120.200 0.205 0.000 2.110 271 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 271 E C 2.249 179.013 176.600 0.273 0.000 0.988 271 E CA 1.166 57.693 56.400 0.211 0.000 0.804 271 E CB -0.044 29.749 29.700 0.156 0.000 0.745 271 E HN 0.044 nan 8.360 nan 0.000 0.458 272 S N 0.187 116.057 115.700 0.283 0.000 2.356 272 S HA -0.173 4.297 4.470 -0.001 0.000 0.223 272 S C 1.748 176.419 174.600 0.118 0.000 1.032 272 S CA 1.065 59.427 58.200 0.271 0.000 1.005 272 S CB -0.375 63.113 63.200 0.480 0.000 0.867 272 S HN 0.315 nan 8.310 nan 0.000 0.449 273 Y N -0.022 120.317 120.300 0.065 0.000 2.274 273 Y HA -0.179 4.370 4.550 -0.001 0.000 0.290 273 Y C 2.273 178.186 175.900 0.022 0.000 1.145 273 Y CA 1.495 59.569 58.100 -0.043 0.000 1.203 273 Y CB -0.357 38.079 38.460 -0.040 0.000 0.984 273 Y HN 0.375 nan 8.280 nan 0.000 0.533 274 Y N 0.905 121.266 120.300 0.102 0.000 2.163 274 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 274 Y C 2.066 177.964 175.900 -0.003 0.000 1.136 274 Y CA 1.631 59.762 58.100 0.051 0.000 1.147 274 Y CB -0.359 38.137 38.460 0.060 0.000 0.987 274 Y HN -0.086 nan 8.280 nan 0.000 0.509 275 K N 0.198 120.579 120.400 -0.032 0.000 2.097 275 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 275 K C 2.093 178.563 176.600 -0.217 0.000 1.049 275 K CA 1.659 57.862 56.287 -0.141 0.000 0.933 275 K CB -0.392 32.122 32.500 0.024 0.000 0.717 275 K HN 0.363 nan 8.250 nan 0.000 0.442 276 L N 1.134 122.212 121.223 -0.242 0.000 2.081 276 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 276 L C 0.359 177.026 176.870 -0.339 0.000 1.080 276 L CA 0.898 55.517 54.840 -0.369 0.000 0.754 276 L CB -0.917 40.814 42.059 -0.546 0.000 0.893 276 L HN 0.391 nan 8.230 nan 0.000 0.433 277 D N 0.648 120.880 120.400 -0.280 0.000 3.163 277 D HA -0.249 4.390 4.640 -0.001 0.000 0.207 277 D C 0.665 176.842 176.300 -0.204 0.000 1.209 277 D CA 0.711 54.568 54.000 -0.237 0.000 0.905 277 D CB -0.053 40.584 40.800 -0.271 0.000 0.832 277 D HN 0.287 nan 8.370 nan 0.000 0.387 278 K N -0.518 119.782 120.400 -0.167 0.000 3.578 278 K HA -0.234 4.085 4.320 -0.001 0.000 0.270 278 K C 0.480 176.975 176.600 -0.175 0.000 1.003 278 K CA 1.404 57.608 56.287 -0.138 0.000 1.128 278 K CB -1.492 30.940 32.500 -0.113 0.000 1.341 278 K HN 0.642 nan 8.250 nan 0.000 0.499 279 R N 1.305 121.633 120.500 -0.286 0.000 2.389 279 R HA 0.309 4.649 4.340 -0.001 0.000 0.295 279 R C 0.338 176.448 176.300 -0.316 0.000 1.075 279 R CA -0.273 55.599 56.100 -0.380 0.000 1.005 279 R CB 0.486 30.319 30.300 -0.778 0.000 0.987 279 R HN -0.010 nan 8.270 nan 0.000 0.452 280 I N 5.672 126.158 120.570 -0.139 0.000 2.355 280 I HA 0.289 4.458 4.170 -0.001 0.000 0.288 280 I C -2.087 174.106 176.117 0.127 0.000 0.999 280 I CA -3.083 58.194 61.300 -0.039 0.000 1.163 280 I CB 1.181 39.191 38.000 0.016 0.000 1.316 280 I HN 0.380 nan 8.210 nan 0.000 0.454 281 P HA 0.329 nan 4.420 nan 0.000 0.282 281 P C -0.180 177.253 177.300 0.222 0.000 1.249 281 P CA -0.490 62.821 63.100 0.351 0.000 0.806 281 P CB 1.922 33.866 31.700 0.407 0.000 0.984 282 K N 0.625 121.147 120.400 0.203 0.000 2.354 282 K HA 0.340 4.660 4.320 -0.001 0.000 0.194 282 K C 0.646 177.390 176.600 0.241 0.000 1.038 282 K CA 0.069 56.460 56.287 0.174 0.000 1.052 282 K CB 0.789 33.367 32.500 0.130 0.000 0.861 282 K HN 0.516 nan 8.250 nan 0.000 0.535 283 A N 1.538 124.501 122.820 0.238 0.000 2.374 283 A HA 0.695 5.014 4.320 -0.001 0.000 0.317 283 A C -1.298 176.454 177.584 0.281 0.000 1.094 283 A CA -0.687 51.494 52.037 0.240 0.000 0.765 283 A CB 1.230 20.327 19.000 0.161 0.000 1.268 283 A HN 0.218 nan 8.150 nan 0.000 0.438 284 I N 1.309 121.979 120.570 0.167 0.000 2.619 284 I HA 0.535 4.705 4.170 -0.001 0.000 0.292 284 I C -1.515 174.490 176.117 -0.186 0.000 1.100 284 I CA -0.414 60.883 61.300 -0.004 0.000 1.043 284 I CB 1.681 39.740 38.000 0.098 0.000 1.239 284 I HN 0.761 nan 8.210 nan 0.000 0.420 285 H N 6.009 124.966 119.070 -0.188 0.000 2.667 285 H HA 0.418 4.973 4.556 -0.001 0.000 0.353 285 H C -1.205 174.037 175.328 -0.143 0.000 1.072 285 H CA -0.619 55.358 56.048 -0.119 0.000 1.214 285 H CB 2.618 32.322 29.762 -0.097 0.000 1.600 285 H HN 0.281 nan 8.280 nan 0.000 0.527 286 V N 4.342 124.257 119.914 0.002 0.000 2.407 286 V HA 0.179 4.298 4.120 -0.001 0.000 0.278 286 V C 0.088 176.189 176.094 0.011 0.000 1.037 286 V CA -0.585 61.708 62.300 -0.013 0.000 0.900 286 V CB 1.613 33.430 31.823 -0.009 0.000 0.983 286 V HN 0.413 nan 8.190 nan 0.000 0.459 287 V N 4.434 124.346 119.914 -0.003 0.000 2.448 287 V HA 0.856 4.975 4.120 -0.001 0.000 0.295 287 V C 0.207 176.294 176.094 -0.012 0.000 1.025 287 V CA -0.417 61.881 62.300 -0.003 0.000 0.859 287 V CB 1.634 33.451 31.823 -0.010 0.000 0.988 287 V HN 0.983 nan 8.190 nan 0.000 0.431 288 A N 4.358 127.171 122.820 -0.013 0.000 2.386 288 A HA 0.894 5.214 4.320 -0.001 0.000 0.311 288 A C -1.094 176.476 177.584 -0.022 0.000 1.068 288 A CA -0.592 51.432 52.037 -0.022 0.000 0.743 288 A CB 1.983 20.971 19.000 -0.020 0.000 1.258 288 A HN 0.617 nan 8.150 nan 0.000 0.429 289 V N 2.477 122.373 119.914 -0.030 0.000 2.384 289 V HA 0.506 4.626 4.120 -0.001 0.000 0.287 289 V C 0.726 176.803 176.094 -0.029 0.000 1.020 289 V CA -0.112 62.172 62.300 -0.027 0.000 0.850 289 V CB 1.605 33.411 31.823 -0.029 0.000 0.987 289 V HN 1.120 nan 8.190 nan 0.000 0.436 290 T N 0.830 115.372 114.554 -0.021 0.000 2.849 290 T HA 0.224 4.574 4.350 -0.001 0.000 0.284 290 T C 1.256 175.946 174.700 -0.017 0.000 1.004 290 T CA -0.036 62.053 62.100 -0.019 0.000 1.021 290 T CB 0.884 69.744 68.868 -0.014 0.000 1.013 290 T HN 0.826 nan 8.240 nan 0.000 0.527 291 E N 1.048 121.239 120.200 -0.014 0.000 2.147 291 E HA -0.259 4.091 4.350 -0.001 0.000 0.199 291 E C 0.994 177.591 176.600 -0.005 0.000 1.005 291 E CA 1.641 58.035 56.400 -0.009 0.000 0.810 291 E CB -0.472 29.224 29.700 -0.006 0.000 0.736 291 E HN 0.852 nan 8.360 nan 0.000 0.460 292 D N 1.480 121.877 120.400 -0.006 0.000 2.325 292 D HA -0.026 4.614 4.640 -0.001 0.000 0.234 292 D C 0.789 177.086 176.300 -0.006 0.000 1.122 292 D CA -0.032 53.966 54.000 -0.004 0.000 0.850 292 D CB -0.227 40.570 40.800 -0.005 0.000 0.921 292 D HN 0.362 nan 8.370 nan 0.000 0.513 293 L N -0.979 120.239 121.223 -0.008 0.000 4.291 293 L HA -0.215 4.124 4.340 -0.001 0.000 0.413 293 L C -0.471 176.392 176.870 -0.012 0.000 1.162 293 L CA 0.429 55.263 54.840 -0.010 0.000 0.961 293 L CB -1.809 40.246 42.059 -0.006 0.000 2.095 293 L HN 0.052 nan 8.230 nan 0.000 0.838 294 D N 0.392 120.785 120.400 -0.012 0.000 2.283 294 D HA 0.612 5.251 4.640 -0.001 0.000 0.248 294 D C 0.256 176.547 176.300 -0.014 0.000 1.072 294 D CA -0.117 53.876 54.000 -0.012 0.000 0.929 294 D CB 1.124 41.917 40.800 -0.011 0.000 1.182 294 D HN 0.105 nan 8.370 nan 0.000 0.433 295 I N 2.032 122.593 120.570 -0.015 0.000 2.339 295 I HA 0.287 4.457 4.170 -0.001 0.000 0.290 295 I C -0.450 175.660 176.117 -0.012 0.000 0.994 295 I CA -0.707 60.583 61.300 -0.015 0.000 1.191 295 I CB 1.374 39.364 38.000 -0.018 0.000 1.343 295 I HN -0.086 nan 8.210 nan 0.000 0.458 296 V N 4.927 124.835 119.914 -0.009 0.000 2.769 296 V HA 0.714 4.834 4.120 -0.001 0.000 0.312 296 V C -0.210 175.886 176.094 0.004 0.000 1.061 296 V CA -0.411 61.887 62.300 -0.004 0.000 0.931 296 V CB 2.194 34.014 31.823 -0.004 0.000 1.010 296 V HN 0.896 nan 8.190 nan 0.000 0.433 297 S N 3.774 119.484 115.700 0.016 0.000 2.565 297 S HA 0.844 5.313 4.470 -0.001 0.000 0.269 297 S C -1.497 173.134 174.600 0.052 0.000 1.153 297 S CA -1.117 57.106 58.200 0.038 0.000 0.835 297 S CB 2.691 65.925 63.200 0.056 0.000 1.122 297 S HN 0.552 nan 8.310 nan 0.000 0.462 298 R N 0.281 120.810 120.500 0.049 0.000 2.564 298 R HA 0.799 5.138 4.340 -0.001 0.000 0.284 298 R C -0.135 176.121 176.300 -0.072 0.000 1.031 298 R CA -0.300 55.804 56.100 0.006 0.000 0.904 298 R CB 1.670 31.963 30.300 -0.011 0.000 1.199 298 R HN 1.112 nan 8.270 nan 0.000 0.443 299 G N 0.654 109.322 108.800 -0.220 0.000 2.725 299 G HA2 0.748 4.708 3.960 -0.001 0.000 0.288 299 G HA3 0.748 4.708 3.960 -0.001 0.000 0.288 299 G C -1.407 173.253 174.900 -0.400 0.000 1.399 299 G CA -0.558 44.173 45.100 -0.615 0.000 0.859 299 G HN 0.350 nan 8.290 nan 0.000 0.479 300 R N -0.627 119.657 120.500 -0.359 0.000 2.604 300 R HA 0.553 4.893 4.340 -0.001 0.000 0.270 300 R C -1.487 174.742 176.300 -0.118 0.000 1.052 300 R CA -0.463 55.500 56.100 -0.228 0.000 0.902 300 R CB 2.019 32.181 30.300 -0.230 0.000 1.233 300 R HN 0.553 nan 8.270 nan 0.000 0.455 301 T N 3.994 118.455 114.554 -0.155 0.000 2.794 301 T HA 0.530 4.879 4.350 -0.001 0.000 0.280 301 T C -0.985 173.624 174.700 -0.153 0.000 0.987 301 T CA -0.161 61.926 62.100 -0.021 0.000 0.993 301 T CB 0.440 69.300 68.868 -0.014 0.000 0.939 301 T HN 0.231 nan 8.240 nan 0.000 0.449 302 F N 3.507 123.393 119.950 -0.106 0.000 2.483 302 F HA 0.425 4.952 4.527 -0.001 0.000 0.329 302 F C -1.263 174.405 175.800 -0.221 0.000 1.064 302 F CA -2.429 55.432 58.000 -0.231 0.000 0.986 302 F CB 1.251 39.986 39.000 -0.441 0.000 1.218 302 F HN 0.336 nan 8.300 nan 0.000 0.484 303 P HA -0.025 nan 4.420 nan 0.000 0.245 303 P C -0.618 176.735 177.300 0.088 0.000 1.212 303 P CA 1.002 64.118 63.100 0.027 0.000 0.774 303 P CB -0.108 31.635 31.700 0.071 0.000 0.999 304 H N -3.224 115.957 119.070 0.184 0.000 2.990 304 H HA 0.533 5.089 4.556 -0.001 0.000 0.343 304 H C -0.257 175.134 175.328 0.106 0.000 1.270 304 H CA -1.041 55.080 56.048 0.122 0.000 1.118 304 H CB 0.708 30.527 29.762 0.096 0.000 1.861 304 H HN -0.149 nan 8.280 nan 0.000 0.544 305 G N 0.438 109.386 108.800 0.247 0.000 2.554 305 G HA2 0.356 4.315 3.960 -0.001 0.000 0.238 305 G HA3 0.356 4.315 3.960 -0.001 0.000 0.238 305 G C -0.161 174.828 174.900 0.150 0.000 1.259 305 G CA -0.609 44.586 45.100 0.158 0.000 0.843 305 G HN 0.515 nan 8.290 nan 0.000 0.582 306 I N 1.562 122.163 120.570 0.051 0.000 2.312 306 I HA 0.177 4.346 4.170 -0.001 0.000 0.290 306 I C 0.922 177.085 176.117 0.076 0.000 1.008 306 I CA -0.447 60.835 61.300 -0.029 0.000 1.226 306 I CB 1.396 39.371 38.000 -0.042 0.000 1.371 306 I HN 0.556 nan 8.210 nan 0.000 0.468 307 S N 5.452 121.166 115.700 0.023 0.000 2.614 307 S HA 0.192 4.661 4.470 -0.001 0.000 0.265 307 S C 1.085 175.619 174.600 -0.110 0.000 1.303 307 S CA -0.614 57.587 58.200 0.002 0.000 1.000 307 S CB 1.606 64.783 63.200 -0.039 0.000 0.935 307 S HN 0.729 nan 8.310 nan 0.000 0.551 308 K N 0.589 120.772 120.400 -0.360 0.000 2.063 308 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 308 K C 1.686 178.180 176.600 -0.176 0.000 1.048 308 K CA 1.961 57.816 56.287 -0.721 0.000 0.928 308 K CB -0.353 31.727 32.500 -0.700 0.000 0.713 308 K HN 0.714 nan 8.250 nan 0.000 0.442 309 E N -0.206 119.917 120.200 -0.129 0.000 2.085 309 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 309 E C 1.935 178.542 176.600 0.011 0.000 0.994 309 E CA 1.886 58.238 56.400 -0.079 0.000 0.801 309 E CB -0.462 29.169 29.700 -0.114 0.000 0.743 309 E HN 0.294 nan 8.360 nan 0.000 0.453 310 T N 0.411 114.959 114.554 -0.010 0.000 2.867 310 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 310 T C 1.896 176.638 174.700 0.070 0.000 1.057 310 T CA 1.163 63.267 62.100 0.007 0.000 1.136 310 T CB -0.327 68.491 68.868 -0.083 0.000 0.874 310 T HN 0.293 nan 8.240 nan 0.000 0.466 311 A N 0.339 123.220 122.820 0.102 0.000 1.902 311 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 311 A C 1.996 179.707 177.584 0.211 0.000 1.181 311 A CA 1.330 53.510 52.037 0.238 0.000 0.623 311 A CB -0.983 18.220 19.000 0.339 0.000 0.818 311 A HN 0.543 nan 8.150 nan 0.000 0.443 312 Y N 1.330 121.655 120.300 0.041 0.000 2.070 312 Y HA -0.272 4.278 4.550 -0.001 0.000 0.279 312 Y C 3.287 179.257 175.900 0.117 0.000 1.134 312 Y CA 2.293 60.407 58.100 0.023 0.000 1.113 312 Y CB -0.408 37.909 38.460 -0.238 0.000 0.981 312 Y HN 0.487 nan 8.280 nan 0.000 0.487 313 S N -0.254 115.593 115.700 0.245 0.000 2.359 313 S HA -0.275 4.194 4.470 -0.001 0.000 0.224 313 S C 1.872 176.592 174.600 0.200 0.000 1.035 313 S CA 1.604 59.920 58.200 0.194 0.000 1.018 313 S CB -0.576 62.703 63.200 0.131 0.000 0.876 313 S HN 0.429 nan 8.310 nan 0.000 0.448 314 E N 2.258 122.583 120.200 0.208 0.000 2.106 314 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 314 E C 2.227 178.938 176.600 0.185 0.000 0.984 314 E CA 1.430 57.966 56.400 0.227 0.000 0.806 314 E CB -0.553 29.341 29.700 0.323 0.000 0.750 314 E HN 0.738 nan 8.360 nan 0.000 0.458 315 S N -0.760 115.052 115.700 0.187 0.000 2.383 315 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 315 S C 2.117 176.796 174.600 0.130 0.000 1.030 315 S CA 1.296 59.581 58.200 0.142 0.000 1.002 315 S CB -0.751 62.538 63.200 0.149 0.000 0.829 315 S HN 0.123 nan 8.310 nan 0.000 0.467 316 V N 2.612 122.636 119.914 0.184 0.000 2.295 316 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 316 V C 2.714 178.868 176.094 0.100 0.000 1.049 316 V CA 2.154 64.544 62.300 0.150 0.000 1.024 316 V CB -0.767 31.182 31.823 0.211 0.000 0.648 316 V HN 0.520 nan 8.190 nan 0.000 0.447 317 K N -0.087 120.376 120.400 0.106 0.000 2.063 317 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 317 K C 2.121 178.751 176.600 0.051 0.000 1.048 317 K CA 1.463 57.795 56.287 0.076 0.000 0.928 317 K CB -0.382 32.167 32.500 0.082 0.000 0.713 317 K HN 0.355 nan 8.250 nan 0.000 0.442 318 L N 0.644 121.899 121.223 0.052 0.000 2.056 318 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 318 L C 2.448 179.329 176.870 0.018 0.000 1.078 318 L CA 0.472 55.325 54.840 0.023 0.000 0.749 318 L CB -0.402 41.665 42.059 0.014 0.000 0.901 318 L HN 0.171 nan 8.230 nan 0.000 0.433 319 L N -0.338 120.900 121.223 0.024 0.000 2.046 319 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 319 L C 2.542 179.419 176.870 0.012 0.000 1.077 319 L CA 1.738 56.585 54.840 0.012 0.000 0.747 319 L CB -0.637 41.424 42.059 0.005 0.000 0.896 319 L HN 0.243 nan 8.230 nan 0.000 0.432 320 Q N -0.432 119.381 119.800 0.022 0.000 2.096 320 Q HA -0.295 4.044 4.340 -0.001 0.000 0.204 320 Q C 2.312 178.321 176.000 0.014 0.000 0.982 320 Q CA 2.085 57.901 55.803 0.020 0.000 0.850 320 Q CB -0.208 28.548 28.738 0.030 0.000 0.901 320 Q HN 0.541 nan 8.270 nan 0.000 0.422 321 K N 0.808 121.215 120.400 0.013 0.000 2.032 321 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 321 K C 2.033 178.635 176.600 0.003 0.000 1.048 321 K CA 1.221 57.512 56.287 0.006 0.000 0.927 321 K CB -0.133 32.367 32.500 0.001 0.000 0.712 321 K HN 0.139 nan 8.250 nan 0.000 0.441 322 I N 0.886 121.457 120.570 0.003 0.000 2.151 322 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 322 I C 2.148 178.265 176.117 0.000 0.000 1.080 322 I CA 0.855 62.156 61.300 0.001 0.000 1.339 322 I CB -0.291 37.709 38.000 -0.001 0.000 1.039 322 I HN 0.207 nan 8.210 nan 0.000 0.409 323 L N 0.615 121.839 121.223 0.002 0.000 2.017 323 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 323 L C 2.450 179.321 176.870 0.003 0.000 1.073 323 L CA 1.848 56.689 54.840 0.002 0.000 0.745 323 L CB -1.139 40.923 42.059 0.004 0.000 0.894 323 L HN 0.282 nan 8.230 nan 0.000 0.432 324 E N -0.880 119.322 120.200 0.005 0.000 2.204 324 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 324 E C 1.726 178.327 176.600 0.002 0.000 0.989 324 E CA 1.053 57.456 56.400 0.004 0.000 0.824 324 E CB 0.025 29.729 29.700 0.006 0.000 0.756 324 E HN 0.578 nan 8.360 nan 0.000 0.477 325 E N -0.055 120.146 120.200 0.001 0.000 2.431 325 E HA 0.032 4.381 4.350 -0.001 0.000 0.200 325 E C 0.046 176.645 176.600 -0.001 0.000 0.995 325 E CA -0.000 56.400 56.400 -0.000 0.000 0.915 325 E CB 0.647 30.347 29.700 -0.001 0.000 0.930 325 E HN -0.002 nan 8.360 nan 0.000 0.496 326 D N 0.458 120.857 120.400 -0.001 0.000 2.649 326 D HA 0.011 4.650 4.640 -0.001 0.000 0.249 326 D C 0.277 176.576 176.300 -0.002 0.000 1.112 326 D CA -0.088 53.911 54.000 -0.002 0.000 0.850 326 D CB 1.511 42.309 40.800 -0.004 0.000 1.399 326 D HN 0.084 nan 8.370 nan 0.000 0.503 327 E N 2.734 122.933 120.200 -0.002 0.000 2.318 327 E HA 0.049 4.399 4.350 -0.001 0.000 0.193 327 E C 0.336 176.935 176.600 -0.002 0.000 0.998 327 E CA -0.081 56.319 56.400 -0.002 0.000 0.859 327 E CB 0.498 30.198 29.700 -0.001 0.000 0.812 327 E HN 0.239 nan 8.360 nan 0.000 0.492 328 R N 1.524 122.022 120.500 -0.004 0.000 2.905 328 R HA 0.139 4.478 4.340 -0.001 0.000 0.273 328 R C 0.085 176.381 176.300 -0.006 0.000 1.033 328 R CA 0.250 56.347 56.100 -0.005 0.000 1.182 328 R CB 0.431 30.727 30.300 -0.007 0.000 1.097 328 R HN 0.021 nan 8.270 nan 0.000 0.504 329 K N 1.122 121.517 120.400 -0.008 0.000 2.118 329 K HA 0.298 4.618 4.320 -0.001 0.000 0.267 329 K C -0.065 176.525 176.600 -0.017 0.000 0.991 329 K CA -0.385 55.896 56.287 -0.010 0.000 0.916 329 K CB 0.949 33.445 32.500 -0.008 0.000 1.041 329 K HN 0.348 nan 8.250 nan 0.000 0.455 330 I N 2.341 122.896 120.570 -0.025 0.000 2.396 330 I HA 0.170 4.340 4.170 -0.001 0.000 0.292 330 I C 1.503 177.586 176.117 -0.057 0.000 0.999 330 I CA -0.073 61.204 61.300 -0.039 0.000 1.310 330 I CB 1.342 39.317 38.000 -0.042 0.000 1.404 330 I HN 0.697 nan 8.210 nan 0.000 0.496 331 R N 4.838 125.300 120.500 -0.063 0.000 2.191 331 R HA 0.297 4.636 4.340 -0.001 0.000 0.196 331 R C 0.169 176.396 176.300 -0.120 0.000 0.991 331 R CA 0.184 56.237 56.100 -0.077 0.000 1.075 331 R CB 0.631 30.904 30.300 -0.046 0.000 1.040 331 R HN 0.575 nan 8.270 nan 0.000 0.526 332 R N 0.267 120.706 120.500 -0.103 0.000 2.686 332 R HA 0.409 4.748 4.340 -0.001 0.000 0.283 332 R C -1.610 174.635 176.300 -0.091 0.000 0.978 332 R CA -0.803 55.229 56.100 -0.113 0.000 0.897 332 R CB 2.338 32.596 30.300 -0.070 0.000 1.192 332 R HN 0.026 nan 8.270 nan 0.000 0.457 333 I N 0.495 121.008 120.570 -0.095 0.000 2.730 333 I HA 0.792 4.962 4.170 -0.001 0.000 0.298 333 I C -0.572 175.536 176.117 -0.015 0.000 1.089 333 I CA -0.172 61.098 61.300 -0.050 0.000 1.041 333 I CB 2.350 40.322 38.000 -0.047 0.000 1.235 333 I HN 0.746 nan 8.210 nan 0.000 0.423 334 G N 4.400 113.196 108.800 -0.005 0.000 2.548 334 G HA2 0.612 4.572 3.960 -0.001 0.000 0.301 334 G HA3 0.612 4.572 3.960 -0.001 0.000 0.301 334 G C -2.204 172.690 174.900 -0.010 0.000 1.349 334 G CA -0.219 44.888 45.100 0.011 0.000 0.792 334 G HN 0.855 nan 8.290 nan 0.000 0.481 335 V N -0.771 119.131 119.914 -0.020 0.000 3.114 335 V HA 0.962 5.082 4.120 -0.001 0.000 0.308 335 V C -1.160 174.836 176.094 -0.163 0.000 1.168 335 V CA -1.006 61.221 62.300 -0.122 0.000 1.015 335 V CB 2.261 33.991 31.823 -0.155 0.000 1.050 335 V HN 1.115 nan 8.190 nan 0.000 0.433 336 R N 3.321 123.641 120.500 -0.299 0.000 2.564 336 R HA 0.624 4.963 4.340 -0.001 0.000 0.284 336 R C -2.246 173.866 176.300 -0.315 0.000 1.031 336 R CA -0.389 55.597 56.100 -0.190 0.000 0.904 336 R CB 1.638 31.896 30.300 -0.070 0.000 1.199 336 R HN 0.587 nan 8.270 nan 0.000 0.443 337 F N 2.191 122.220 119.950 0.131 0.000 2.450 337 F HA 0.628 5.154 4.527 -0.001 0.000 0.332 337 F C 0.447 176.288 175.800 0.068 0.000 1.093 337 F CA -0.053 58.038 58.000 0.151 0.000 1.003 337 F CB 2.280 41.379 39.000 0.165 0.000 1.151 337 F HN 0.715 nan 8.300 nan 0.000 0.474 338 S N 0.045 115.815 115.700 0.117 0.000 2.790 338 S HA 0.568 5.037 4.470 -0.001 0.000 0.292 338 S C -1.122 173.268 174.600 -0.350 0.000 1.197 338 S CA -1.370 56.600 58.200 -0.384 0.000 0.851 338 S CB 1.478 64.541 63.200 -0.229 0.000 1.217 338 S HN 0.603 nan 8.310 nan 0.000 0.526 339 K N 0.431 120.560 120.400 -0.452 0.000 3.653 339 K HA -0.131 4.188 4.320 -0.001 0.000 0.275 339 K C -1.130 175.431 176.600 -0.066 0.000 0.962 339 K CA 0.298 56.467 56.287 -0.197 0.000 0.773 339 K CB -1.974 30.502 32.500 -0.039 0.000 1.463 339 K HN 0.400 nan 8.250 nan 0.000 0.450 340 F N 0.828 120.806 119.950 0.047 0.000 2.496 340 F HA 0.199 4.726 4.527 -0.001 0.000 0.344 340 F C 1.831 177.646 175.800 0.026 0.000 1.155 340 F CA -0.833 57.183 58.000 0.027 0.000 1.302 340 F CB 0.199 39.205 39.000 0.009 0.000 1.159 340 F HN 0.053 nan 8.300 nan 0.000 0.595 341 I N 0.000 120.710 120.570 0.233 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 341 I CA 0.000 61.380 61.300 0.133 0.000 1.566 341 I CB 0.000 38.059 38.000 0.098 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494