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 1o2a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIDILDKGF VELVDVMGND LSAVRAARVS FXXXXXXEER DRHLIEYLMK DATA SEQUENCE HGHETPFEHI VFTFHVKAPI FVARQWFRHR IASYNELSGR YSKLSYEFYI DATA SEQUENCE PSPERLEGYK TTIPPERVTE KISEIVDKAY RTYLELIESG VPREVARIVL DATA SEQUENCE PLNLYTRFFW TVNARSLMNF LNLRADSHAQ WEIQQYALAI ARIFKEKCPW DATA SEQUENCE TFEAFLKYAY KGDILKEVQV 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 4.657 125.033 120.400 -0.039 0.000 2.502 2 K HA 0.731 5.051 4.320 -0.000 0.000 0.254 2 K C -1.755 174.824 176.600 -0.036 0.000 0.947 2 K CA -0.427 55.818 56.287 -0.071 0.000 0.834 2 K CB 1.407 33.795 32.500 -0.187 0.000 1.112 2 K HN 0.745 nan 8.250 nan 0.000 0.427 3 I N 3.719 124.297 120.570 0.014 0.000 2.339 3 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 3 I C -0.204 175.930 176.117 0.030 0.000 0.994 3 I CA -0.888 60.419 61.300 0.012 0.000 1.191 3 I CB 1.557 39.564 38.000 0.011 0.000 1.343 3 I HN 0.494 nan 8.210 nan 0.000 0.458 4 D N 7.234 127.640 120.400 0.011 0.000 2.350 4 D HA 0.394 5.034 4.640 -0.000 0.000 0.249 4 D C -0.237 176.032 176.300 -0.051 0.000 1.119 4 D CA 0.159 54.174 54.000 0.024 0.000 0.886 4 D CB 1.971 42.785 40.800 0.023 0.000 1.195 4 D HN 0.158 nan 8.370 nan 0.000 0.437 5 I N 2.605 123.111 120.570 -0.106 0.000 2.647 5 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 5 I C 1.015 177.055 176.117 -0.129 0.000 1.078 5 I CA -0.589 60.545 61.300 -0.276 0.000 1.048 5 I CB 1.461 38.975 38.000 -0.810 0.000 1.239 5 I HN 0.489 nan 8.210 nan 0.000 0.421 6 L N 2.796 123.982 121.223 -0.063 0.000 7.382 6 L HA -0.338 4.002 4.340 -0.000 0.000 0.055 6 L C 1.201 178.216 176.870 0.242 0.000 1.434 6 L CA 1.432 56.365 54.840 0.155 0.000 1.563 6 L CB -0.873 41.249 42.059 0.106 0.000 2.813 6 L HN 0.830 nan 8.230 nan 0.000 1.135 7 D N -0.833 119.799 120.400 0.386 0.000 2.271 7 D HA -0.013 4.627 4.640 -0.000 0.000 0.206 7 D C 1.209 177.594 176.300 0.141 0.000 0.967 7 D CA 1.583 55.752 54.000 0.282 0.000 0.867 7 D CB 0.145 41.148 40.800 0.338 0.000 0.960 7 D HN 0.661 nan 8.370 nan 0.000 0.509 8 K N -0.485 119.942 120.400 0.044 0.000 2.585 8 K HA 0.293 4.613 4.320 -0.000 0.000 0.210 8 K C 0.861 177.196 176.600 -0.442 0.000 1.294 8 K CA -0.011 56.114 56.287 -0.269 0.000 1.025 8 K CB 2.077 34.282 32.500 -0.493 0.000 1.076 8 K HN 0.075 nan 8.250 nan 0.000 0.613 9 G N 1.154 109.826 108.800 -0.214 0.000 2.557 9 G HA2 0.602 4.562 3.960 -0.000 0.000 0.292 9 G HA3 0.602 4.562 3.960 -0.000 0.000 0.292 9 G C -0.379 174.503 174.900 -0.029 0.000 1.237 9 G CA -0.403 44.627 45.100 -0.118 0.000 0.978 9 G HN 0.179 nan 8.290 nan 0.000 0.498 10 F N -3.574 116.371 119.950 -0.009 0.000 2.842 10 F HA 0.613 5.140 4.527 -0.000 0.000 0.319 10 F C -1.529 174.255 175.800 -0.027 0.000 1.159 10 F CA -1.435 56.519 58.000 -0.077 0.000 0.902 10 F CB 1.461 40.392 39.000 -0.115 0.000 1.311 10 F HN 0.463 nan 8.300 nan 0.000 0.453 11 V N 1.214 121.345 119.914 0.362 0.000 2.525 11 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 11 V C -1.127 175.129 176.094 0.269 0.000 1.034 11 V CA -0.437 62.034 62.300 0.284 0.000 0.863 11 V CB 1.633 33.580 31.823 0.206 0.000 0.999 11 V HN 0.856 nan 8.190 nan 0.000 0.423 12 E N 3.769 124.127 120.200 0.263 0.000 2.234 12 E HA 0.561 4.911 4.350 -0.000 0.000 0.266 12 E C -1.618 175.076 176.600 0.156 0.000 0.877 12 E CA -0.932 55.545 56.400 0.128 0.000 0.758 12 E CB 2.215 31.905 29.700 -0.017 0.000 1.170 12 E HN 0.565 nan 8.360 nan 0.000 0.415 13 L N 5.728 127.000 121.223 0.082 0.000 2.281 13 L HA 0.187 4.527 4.340 -0.000 0.000 0.285 13 L C -0.009 176.796 176.870 -0.110 0.000 1.074 13 L CA 0.301 55.107 54.840 -0.056 0.000 0.817 13 L CB 1.318 43.348 42.059 -0.049 0.000 1.168 13 L HN 0.659 nan 8.230 nan 0.000 0.434 14 V N 3.120 122.918 119.914 -0.193 0.000 2.426 14 V HA 0.216 4.336 4.120 -0.000 0.000 0.242 14 V C 0.427 176.442 176.094 -0.132 0.000 1.036 14 V CA 0.930 63.131 62.300 -0.164 0.000 1.044 14 V CB -0.293 31.370 31.823 -0.266 0.000 0.688 14 V HN 0.874 nan 8.190 nan 0.000 0.462 15 D N -2.291 118.000 120.400 -0.182 0.000 2.671 15 D HA 0.482 5.122 4.640 -0.000 0.000 0.273 15 D C -1.831 174.331 176.300 -0.230 0.000 1.264 15 D CA -0.058 53.846 54.000 -0.160 0.000 0.788 15 D CB 2.639 43.370 40.800 -0.114 0.000 1.324 15 D HN -0.065 nan 8.370 nan 0.000 0.424 16 V N 1.832 121.603 119.914 -0.238 0.000 2.891 16 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 16 V C -1.595 174.316 176.094 -0.305 0.000 1.171 16 V CA -0.647 61.426 62.300 -0.380 0.000 0.943 16 V CB 1.853 33.411 31.823 -0.442 0.000 1.037 16 V HN 0.656 nan 8.190 nan 0.000 0.427 17 M N 6.466 125.864 119.600 -0.337 0.000 2.114 17 M HA 0.730 5.210 4.480 -0.000 0.000 0.332 17 M C 0.246 176.418 176.300 -0.214 0.000 1.014 17 M CA 1.032 56.204 55.300 -0.214 0.000 0.956 17 M CB 0.839 33.348 32.600 -0.153 0.000 1.551 17 M HN 1.668 nan 8.290 nan 0.000 0.427 18 G N 3.796 112.506 108.800 -0.150 0.000 2.725 18 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 18 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 18 G C -1.335 173.487 174.900 -0.130 0.000 1.357 18 G CA -0.104 44.933 45.100 -0.106 0.000 0.866 18 G HN 1.202 nan 8.290 nan 0.000 0.548 19 N N -2.410 116.248 118.700 -0.071 0.000 3.522 19 N HA 0.432 5.172 4.740 -0.000 0.000 0.328 19 N C 0.504 176.020 175.510 0.009 0.000 1.623 19 N CA 0.280 53.292 53.050 -0.064 0.000 0.812 19 N CB -0.041 38.374 38.487 -0.119 0.000 2.008 19 N HN 0.336 nan 8.380 nan 0.000 0.601 20 D N -0.080 120.308 120.400 -0.020 0.000 2.149 20 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 20 D C 1.602 177.986 176.300 0.140 0.000 0.990 20 D CA 1.146 55.212 54.000 0.109 0.000 0.839 20 D CB -0.088 40.742 40.800 0.051 0.000 0.948 20 D HN 0.392 nan 8.370 nan 0.000 0.460 21 L N 0.796 122.049 121.223 0.050 0.000 2.275 21 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 21 L C 2.433 179.328 176.870 0.042 0.000 1.119 21 L CA 0.458 55.340 54.840 0.071 0.000 0.790 21 L CB -0.203 41.870 42.059 0.024 0.000 0.919 21 L HN -0.074 nan 8.230 nan 0.000 0.443 22 S N 0.127 115.847 115.700 0.034 0.000 2.382 22 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 22 S C 2.203 176.809 174.600 0.011 0.000 1.027 22 S CA 1.202 59.419 58.200 0.028 0.000 0.991 22 S CB -0.156 63.067 63.200 0.038 0.000 0.823 22 S HN 0.529 nan 8.310 nan 0.000 0.469 23 A N 1.048 123.878 122.820 0.017 0.000 1.929 23 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 23 A C 2.307 179.822 177.584 -0.116 0.000 1.176 23 A CA 1.098 53.070 52.037 -0.108 0.000 0.628 23 A CB -0.750 18.088 19.000 -0.271 0.000 0.816 23 A HN 0.331 nan 8.150 nan 0.000 0.444 24 V N 0.276 120.177 119.914 -0.022 0.000 2.295 24 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 24 V C 2.631 178.706 176.094 -0.032 0.000 1.049 24 V CA 2.308 64.605 62.300 -0.006 0.000 1.024 24 V CB -0.864 31.000 31.823 0.067 0.000 0.648 24 V HN 0.535 nan 8.190 nan 0.000 0.447 25 R N 0.263 120.746 120.500 -0.029 0.000 2.096 25 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 25 R C 2.432 178.683 176.300 -0.081 0.000 1.127 25 R CA 1.463 57.541 56.100 -0.037 0.000 0.968 25 R CB -0.613 29.683 30.300 -0.008 0.000 0.861 25 R HN 0.538 nan 8.270 nan 0.000 0.440 26 A N 1.313 124.047 122.820 -0.144 0.000 1.898 26 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 26 A C 2.382 179.886 177.584 -0.133 0.000 1.181 26 A CA 1.557 53.441 52.037 -0.254 0.000 0.620 26 A CB -0.637 18.101 19.000 -0.435 0.000 0.819 26 A HN 0.381 nan 8.150 nan 0.000 0.442 27 A N -0.331 122.433 122.820 -0.094 0.000 1.933 27 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 27 A C 2.213 179.775 177.584 -0.037 0.000 1.175 27 A CA 1.509 53.517 52.037 -0.048 0.000 0.628 27 A CB -0.355 18.610 19.000 -0.059 0.000 0.814 27 A HN 0.545 nan 8.150 nan 0.000 0.444 28 R N -1.610 118.862 120.500 -0.047 0.000 2.254 28 R HA 0.226 4.566 4.340 -0.000 0.000 0.195 28 R C 0.034 176.316 176.300 -0.031 0.000 0.957 28 R CA 0.486 56.563 56.100 -0.037 0.000 1.024 28 R CB 0.163 30.441 30.300 -0.037 0.000 0.952 28 R HN 0.209 nan 8.270 nan 0.000 0.484 29 V N 1.864 121.752 119.914 -0.043 0.000 5.961 29 V HA -0.235 3.885 4.120 -0.000 0.000 0.311 29 V C -0.785 175.303 176.094 -0.010 0.000 0.552 29 V CA 1.324 63.601 62.300 -0.038 0.000 0.641 29 V CB -2.310 29.497 31.823 -0.026 0.000 0.286 29 V HN 0.510 nan 8.190 nan 0.000 0.939 30 S N -0.037 115.665 115.700 0.003 0.000 2.614 30 S HA 0.801 5.271 4.470 -0.000 0.000 0.275 30 S C -0.982 173.663 174.600 0.076 0.000 1.161 30 S CA -0.776 57.444 58.200 0.034 0.000 0.969 30 S CB 2.419 65.621 63.200 0.003 0.000 1.059 30 S HN 0.770 nan 8.310 nan 0.000 0.482 39 E N 0.830 120.973 120.200 -0.096 0.000 2.158 39 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 39 E C 1.909 178.433 176.600 -0.127 0.000 0.982 39 E CA 1.445 57.755 56.400 -0.149 0.000 0.823 39 E CB -0.230 nan 29.700 nan 0.000 0.766 39 E HN 0.569 nan 8.360 nan 0.000 0.468 40 R N 0.305 120.756 120.500 -0.081 0.000 2.092 40 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 40 R C 1.684 177.980 176.300 -0.007 0.000 1.119 40 R CA 1.899 57.975 56.100 -0.040 0.000 0.970 40 R CB -0.218 30.054 30.300 -0.046 0.000 0.864 40 R HN 0.451 nan 8.270 nan 0.000 0.440 41 D N -0.497 119.879 120.400 -0.040 0.000 2.097 41 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 41 D C 1.902 178.150 176.300 -0.086 0.000 0.984 41 D CA 1.159 55.160 54.000 0.002 0.000 0.826 41 D CB -0.135 40.743 40.800 0.129 0.000 0.973 41 D HN 0.173 nan 8.370 nan 0.000 0.460 42 R N -0.393 119.857 120.500 -0.417 0.000 2.115 42 R HA -0.182 4.158 4.340 -0.000 0.000 0.230 42 R C 2.152 178.335 176.300 -0.195 0.000 1.111 42 R CA 1.178 56.912 56.100 -0.609 0.000 0.976 42 R CB -0.171 29.416 30.300 -1.188 0.000 0.870 42 R HN 0.295 nan 8.270 nan 0.000 0.445 43 H N 0.125 119.079 119.070 -0.194 0.000 2.353 43 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 43 H C 1.743 177.054 175.328 -0.028 0.000 1.090 43 H CA 1.876 57.869 56.048 -0.090 0.000 1.327 43 H CB -0.153 29.552 29.762 -0.095 0.000 1.383 43 H HN 0.232 nan 8.280 nan 0.000 0.508 44 L N 0.090 121.258 121.223 -0.092 0.000 2.017 44 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 44 L C 2.019 178.894 176.870 0.008 0.000 1.073 44 L CA 1.387 56.161 54.840 -0.110 0.000 0.745 44 L CB -0.765 41.264 42.059 -0.050 0.000 0.894 44 L HN 0.356 nan 8.230 nan 0.000 0.432 45 I N 0.054 120.680 120.570 0.093 0.000 2.151 45 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 45 I C 2.523 178.783 176.117 0.238 0.000 1.080 45 I CA 1.669 63.129 61.300 0.267 0.000 1.339 45 I CB -1.256 36.959 38.000 0.358 0.000 1.039 45 I HN 0.455 nan 8.210 nan 0.000 0.409 46 E N -0.377 119.884 120.200 0.103 0.000 2.077 46 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 46 E C 2.230 178.748 176.600 -0.137 0.000 0.989 46 E CA 1.362 57.783 56.400 0.034 0.000 0.800 46 E CB -0.408 29.328 29.700 0.060 0.000 0.746 46 E HN 0.514 nan 8.360 nan 0.000 0.452 47 Y N 1.743 121.875 120.300 -0.280 0.000 2.128 47 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 47 Y C 2.047 177.837 175.900 -0.182 0.000 1.154 47 Y CA 1.517 59.434 58.100 -0.305 0.000 1.149 47 Y CB -0.197 37.977 38.460 -0.476 0.000 0.976 47 Y HN -0.064 nan 8.280 nan 0.000 0.505 48 L N -0.927 120.340 121.223 0.073 0.000 2.012 48 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 48 L C 2.527 179.528 176.870 0.217 0.000 1.073 48 L CA 1.754 56.667 54.840 0.121 0.000 0.748 48 L CB -0.597 41.632 42.059 0.283 0.000 0.891 48 L HN 0.336 nan 8.230 nan 0.000 0.431 49 M N 0.616 120.344 119.600 0.213 0.000 2.117 49 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 49 M C 2.220 178.527 176.300 0.011 0.000 1.065 49 M CA 1.853 57.246 55.300 0.155 0.000 1.114 49 M CB -0.260 32.443 32.600 0.172 0.000 1.361 49 M HN 0.179 nan 8.290 nan 0.000 0.408 50 K N -2.528 117.697 120.400 -0.290 0.000 2.155 50 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 50 K C 1.078 177.524 176.600 -0.257 0.000 1.052 50 K CA 1.638 57.670 56.287 -0.424 0.000 0.948 50 K CB -0.585 31.384 32.500 -0.884 0.000 0.728 50 K HN 0.372 nan 8.250 nan 0.000 0.448 51 H N -0.151 118.762 119.070 -0.262 0.000 2.539 51 H HA 0.235 4.791 4.556 -0.000 0.000 0.269 51 H C 0.821 176.242 175.328 0.155 0.000 0.980 51 H CA 0.498 56.474 56.048 -0.121 0.000 1.152 51 H CB 0.922 30.466 29.762 -0.364 0.000 1.407 51 H HN 0.573 nan 8.280 nan 0.000 0.564 52 G N 0.593 109.534 108.800 0.234 0.000 2.143 52 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 52 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 52 G C -0.523 174.528 174.900 0.251 0.000 0.991 52 G CA -0.095 45.129 45.100 0.206 0.000 0.689 52 G HN 0.479 nan 8.290 nan 0.000 0.522 53 H N 0.823 119.988 119.070 0.158 0.000 3.092 53 H HA 0.426 4.981 4.556 -0.000 0.000 0.263 53 H C 1.402 176.892 175.328 0.270 0.000 1.611 53 H CA 0.231 56.383 56.048 0.172 0.000 1.457 53 H CB 0.350 30.200 29.762 0.148 0.000 1.731 53 H HN 0.588 nan 8.280 nan 0.000 0.532 54 E N 0.817 121.209 120.200 0.321 0.000 2.230 54 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 54 E C 1.791 178.591 176.600 0.333 0.000 0.987 54 E CA 1.084 57.719 56.400 0.391 0.000 0.841 54 E CB 0.322 30.170 29.700 0.248 0.000 0.783 54 E HN 0.680 nan 8.360 nan 0.000 0.481 55 T N -0.186 114.484 114.554 0.193 0.000 2.737 55 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 55 T C -0.980 173.791 174.700 0.118 0.000 1.040 55 T CA 0.864 63.040 62.100 0.127 0.000 1.142 55 T CB -1.512 67.415 68.868 0.099 0.000 0.861 55 T HN 0.023 nan 8.240 nan 0.000 0.456 56 P HA 0.010 nan 4.420 nan 0.000 0.218 56 P C 0.872 178.113 177.300 -0.099 0.000 1.148 56 P CA 0.832 63.913 63.100 -0.032 0.000 0.822 56 P CB -0.384 31.136 31.700 -0.299 0.000 0.784 57 F N -0.378 119.684 119.950 0.186 0.000 2.748 57 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 57 F C 1.892 177.740 175.800 0.079 0.000 1.154 57 F CA 0.699 58.795 58.000 0.160 0.000 1.446 57 F CB -0.820 38.279 39.000 0.164 0.000 1.112 57 F HN -0.017 nan 8.300 nan 0.000 0.584 58 E N -0.673 119.576 120.200 0.082 0.000 2.418 58 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 58 E C 1.123 177.585 176.600 -0.231 0.000 1.026 58 E CA 0.442 56.783 56.400 -0.098 0.000 0.862 58 E CB -0.168 29.407 29.700 -0.207 0.000 0.799 58 E HN 0.575 nan 8.360 nan 0.000 0.518 59 H N -0.472 118.620 119.070 0.037 0.000 2.526 59 H HA 0.185 4.741 4.556 -0.000 0.000 0.274 59 H C 0.292 175.616 175.328 -0.007 0.000 0.999 59 H CA 0.366 56.416 56.048 0.003 0.000 1.157 59 H CB 0.365 30.119 29.762 -0.013 0.000 1.407 59 H HN 0.085 nan 8.280 nan 0.000 0.568 60 I N 1.607 122.231 120.570 0.089 0.000 2.378 60 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 60 I C -0.407 175.668 176.117 -0.069 0.000 0.992 60 I CA -0.633 60.673 61.300 0.011 0.000 1.154 60 I CB 2.167 40.256 38.000 0.147 0.000 1.315 60 I HN -0.265 nan 8.210 nan 0.000 0.448 61 V N 6.412 126.180 119.914 -0.244 0.000 2.789 61 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 61 V C -0.793 175.031 176.094 -0.449 0.000 1.073 61 V CA -0.701 61.468 62.300 -0.219 0.000 0.921 61 V CB 2.109 33.841 31.823 -0.152 0.000 1.009 61 V HN 0.382 nan 8.190 nan 0.000 0.426 62 F N 0.499 120.291 119.950 -0.264 0.000 2.577 62 F HA 0.734 5.261 4.527 -0.000 0.000 0.318 62 F C 0.344 175.857 175.800 -0.478 0.000 1.065 62 F CA -0.634 57.110 58.000 -0.426 0.000 0.929 62 F CB 2.512 41.163 39.000 -0.583 0.000 1.237 62 F HN 0.301 nan 8.300 nan 0.000 0.468 63 T N 2.798 117.140 114.554 -0.353 0.000 2.840 63 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 63 T C -1.126 173.327 174.700 -0.412 0.000 0.991 63 T CA -0.461 61.476 62.100 -0.272 0.000 0.964 63 T CB 0.364 69.139 68.868 -0.155 0.000 0.954 63 T HN 0.202 nan 8.240 nan 0.000 0.438 64 F N 1.439 121.327 119.950 -0.103 0.000 2.507 64 F HA 0.463 4.990 4.527 -0.000 0.000 0.327 64 F C 0.640 176.278 175.800 -0.270 0.000 1.068 64 F CA -1.051 56.896 58.000 -0.088 0.000 0.965 64 F CB 1.447 40.510 39.000 0.105 0.000 1.192 64 F HN 0.534 nan 8.300 nan 0.000 0.476 65 H N 1.674 120.629 119.070 -0.192 0.000 2.587 65 H HA 0.688 5.244 4.556 -0.000 0.000 0.325 65 H C -1.795 173.450 175.328 -0.137 0.000 1.012 65 H CA -0.686 55.154 56.048 -0.347 0.000 1.213 65 H CB 1.292 30.878 29.762 -0.294 0.000 1.431 65 H HN 0.436 nan 8.280 nan 0.000 0.492 66 V N 5.818 125.398 119.914 -0.557 0.000 2.555 66 V HA 0.235 4.355 4.120 -0.000 0.000 0.302 66 V C -0.259 175.236 176.094 -0.999 0.000 1.038 66 V CA -0.863 60.916 62.300 -0.869 0.000 0.887 66 V CB 1.791 32.725 31.823 -1.481 0.000 0.991 66 V HN 0.683 nan 8.190 nan 0.000 0.434 67 K N 3.243 123.018 120.400 -1.040 0.000 2.394 67 K HA 0.826 5.146 4.320 -0.000 0.000 0.260 67 K C -0.781 175.630 176.600 -0.316 0.000 0.967 67 K CA -0.230 55.540 56.287 -0.862 0.000 0.855 67 K CB 1.465 33.032 32.500 -1.556 0.000 1.101 67 K HN 0.944 nan 8.250 nan 0.000 0.433 68 A N 4.865 127.598 122.820 -0.145 0.000 2.606 68 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 68 A C -2.960 174.422 177.584 -0.337 0.000 1.082 68 A CA -1.597 50.338 52.037 -0.170 0.000 0.685 68 A CB 1.497 20.117 19.000 -0.632 0.000 1.284 68 A HN 0.514 nan 8.150 nan 0.000 0.408 69 P HA 0.265 nan 4.420 nan 0.000 0.269 69 P C 0.799 177.761 177.300 -0.563 0.000 1.215 69 P CA -0.196 62.441 63.100 -0.772 0.000 0.780 69 P CB 0.420 31.559 31.700 -0.936 0.000 0.898 70 I N 1.438 121.814 120.570 -0.323 0.000 2.264 70 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 70 I C 1.958 177.951 176.117 -0.206 0.000 1.111 70 I CA 1.727 62.883 61.300 -0.241 0.000 1.382 70 I CB -0.599 37.323 38.000 -0.130 0.000 1.060 70 I HN 0.423 nan 8.210 nan 0.000 0.418 71 F N -0.215 119.662 119.950 -0.122 0.000 2.293 71 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 71 F C 2.055 177.810 175.800 -0.076 0.000 1.086 71 F CA 0.751 58.702 58.000 -0.082 0.000 1.375 71 F CB -1.304 37.676 39.000 -0.033 0.000 1.045 71 F HN -0.226 nan 8.300 nan 0.000 0.516 72 V N 0.999 120.470 119.914 -0.738 0.000 2.446 72 V HA -0.066 4.054 4.120 -0.000 0.000 0.244 72 V C 2.906 178.896 176.094 -0.174 0.000 1.039 72 V CA 1.387 63.410 62.300 -0.463 0.000 1.045 72 V CB -1.072 30.347 31.823 -0.673 0.000 0.681 72 V HN 0.501 nan 8.190 nan 0.000 0.459 73 A N 0.231 122.893 122.820 -0.265 0.000 1.902 73 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 73 A C 2.361 179.768 177.584 -0.295 0.000 1.181 73 A CA 1.677 53.547 52.037 -0.278 0.000 0.623 73 A CB -0.481 18.217 19.000 -0.504 0.000 0.818 73 A HN 0.481 nan 8.150 nan 0.000 0.443 74 R N -0.705 119.630 120.500 -0.275 0.000 2.096 74 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 74 R C 2.371 178.659 176.300 -0.020 0.000 1.127 74 R CA 1.640 57.621 56.100 -0.198 0.000 0.968 74 R CB -0.336 29.883 30.300 -0.135 0.000 0.861 74 R HN 0.699 nan 8.270 nan 0.000 0.440 75 Q N -0.638 119.186 119.800 0.040 0.000 2.119 75 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 75 Q C 1.820 177.957 176.000 0.228 0.000 0.972 75 Q CA 0.980 56.840 55.803 0.096 0.000 0.847 75 Q CB -0.089 28.695 28.738 0.078 0.000 0.903 75 Q HN 0.417 nan 8.270 nan 0.000 0.433 76 W N 0.204 121.545 121.300 0.069 0.000 2.355 76 W HA -0.152 4.508 4.660 -0.000 0.000 0.309 76 W C 1.249 177.850 176.519 0.136 0.000 1.206 76 W CA 1.040 58.479 57.345 0.156 0.000 1.284 76 W CB -0.368 29.071 29.460 -0.036 0.000 1.145 76 W HN 0.140 nan 8.180 nan 0.000 0.502 77 F N 1.182 121.072 119.950 -0.100 0.000 2.583 77 F HA -0.110 4.417 4.527 0.000 0.000 0.297 77 F C 2.164 177.847 175.800 -0.195 0.000 1.131 77 F CA 0.892 58.614 58.000 -0.465 0.000 1.467 77 F CB -0.706 37.920 39.000 -0.623 0.000 1.097 77 F HN -0.248 nan 8.300 nan 0.000 0.586 78 R N -0.587 119.982 120.500 0.114 0.000 2.235 78 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 78 R C 0.197 176.477 176.300 -0.034 0.000 1.059 78 R CA 0.392 56.490 56.100 -0.003 0.000 0.997 78 R CB -1.019 29.236 30.300 -0.074 0.000 0.884 78 R HN 0.314 nan 8.270 nan 0.000 0.462 79 H N 1.240 120.429 119.070 0.198 0.000 3.157 79 H HA 0.143 4.699 4.556 -0.000 0.000 0.260 79 H C 0.888 176.413 175.328 0.327 0.000 1.232 79 H CA 0.035 56.258 56.048 0.292 0.000 1.488 79 H CB 0.527 30.556 29.762 0.446 0.000 1.548 79 H HN -0.018 nan 8.280 nan 0.000 0.487 80 R N 1.821 122.479 120.500 0.263 0.000 2.148 80 R HA 0.020 4.360 4.340 -0.000 0.000 0.223 80 R C 0.614 177.061 176.300 0.244 0.000 1.088 80 R CA 0.588 56.828 56.100 0.233 0.000 0.985 80 R CB 0.375 30.752 30.300 0.128 0.000 0.880 80 R HN 0.393 nan 8.270 nan 0.000 0.451 81 I N 1.556 122.266 120.570 0.233 0.000 2.204 81 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 81 I C 0.017 176.222 176.117 0.146 0.000 1.153 81 I CA 0.018 61.414 61.300 0.160 0.000 1.546 81 I CB -1.012 37.064 38.000 0.126 0.000 1.490 81 I HN 0.079 nan 8.210 nan 0.000 0.697 82 A N 2.907 125.810 122.820 0.138 0.000 2.515 82 A HA 0.729 5.049 4.320 -0.000 0.000 0.292 82 A C -0.862 176.684 177.584 -0.064 0.000 1.065 82 A CA -0.521 51.504 52.037 -0.020 0.000 0.641 82 A CB 0.917 19.951 19.000 0.056 0.000 1.306 82 A HN 0.221 nan 8.150 nan 0.000 0.441 83 S N -0.286 115.272 115.700 -0.238 0.000 2.482 83 S HA 0.801 5.271 4.470 -0.000 0.000 0.303 83 S C -1.576 172.878 174.600 -0.244 0.000 1.091 83 S CA -0.156 57.975 58.200 -0.115 0.000 1.057 83 S CB 0.733 63.904 63.200 -0.049 0.000 1.031 83 S HN 0.474 nan 8.310 nan 0.000 0.485 84 Y N 0.979 121.309 120.300 0.050 0.000 2.512 84 Y HA 0.533 5.083 4.550 -0.000 0.000 0.348 84 Y C -0.157 175.803 175.900 0.100 0.000 0.990 84 Y CA -1.098 57.012 58.100 0.017 0.000 1.033 84 Y CB 1.747 39.940 38.460 -0.445 0.000 1.259 84 Y HN 0.590 nan 8.280 nan 0.000 0.461 85 N N 1.345 120.264 118.700 0.366 0.000 2.500 85 N HA 0.277 5.017 4.740 -0.000 0.000 0.291 85 N C -1.641 174.083 175.510 0.358 0.000 1.092 85 N CA -0.798 52.414 53.050 0.269 0.000 0.890 85 N CB 1.949 40.516 38.487 0.134 0.000 1.466 85 N HN 0.704 nan 8.380 nan 0.000 0.507 86 E N 2.679 123.067 120.200 0.313 0.000 2.281 86 E HA 0.447 4.797 4.350 -0.000 0.000 0.262 86 E C -0.709 175.991 176.600 0.167 0.000 0.933 86 E CA -0.707 55.879 56.400 0.309 0.000 0.809 86 E CB 1.365 31.226 29.700 0.269 0.000 1.242 86 E HN 0.339 nan 8.360 nan 0.000 0.418 87 L N 1.889 123.194 121.223 0.138 0.000 2.483 87 L HA 0.059 4.399 4.340 -0.000 0.000 0.276 87 L C 0.551 177.453 176.870 0.053 0.000 1.213 87 L CA 0.122 55.009 54.840 0.079 0.000 0.843 87 L CB 0.827 42.917 42.059 0.051 0.000 1.107 87 L HN 0.439 nan 8.230 nan 0.000 0.487 88 S N 1.389 117.128 115.700 0.064 0.000 2.489 88 S HA 0.267 4.737 4.470 -0.000 0.000 0.277 88 S C 1.118 175.730 174.600 0.021 0.000 1.230 88 S CA -0.275 57.965 58.200 0.066 0.000 1.053 88 S CB 1.370 64.662 63.200 0.154 0.000 0.955 88 S HN 0.766 nan 8.310 nan 0.000 0.488 89 G N 4.479 113.267 108.800 -0.019 0.000 2.484 89 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 89 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 89 G C 1.456 176.316 174.900 -0.067 0.000 1.130 89 G CA 0.148 45.225 45.100 -0.039 0.000 0.784 89 G HN 0.769 nan 8.290 nan 0.000 0.543 90 R N -1.351 119.061 120.500 -0.148 0.000 2.100 90 R HA 0.127 4.467 4.340 -0.000 0.000 0.220 90 R C 1.424 177.396 176.300 -0.547 0.000 1.091 90 R CA 0.994 56.847 56.100 -0.411 0.000 0.986 90 R CB -0.073 29.834 30.300 -0.656 0.000 0.888 90 R HN 0.531 nan 8.270 nan 0.000 0.444 91 Y N -0.791 119.536 120.300 0.046 0.000 2.425 91 Y HA 0.314 4.864 4.550 -0.000 0.000 0.261 91 Y C 0.544 176.471 175.900 0.044 0.000 1.084 91 Y CA -0.551 57.577 58.100 0.046 0.000 1.248 91 Y CB 0.784 39.263 38.460 0.033 0.000 1.270 91 Y HN -0.190 nan 8.280 nan 0.000 0.524 92 S N 1.839 117.635 115.700 0.161 0.000 2.580 92 S HA 0.183 4.653 4.470 -0.000 0.000 0.274 92 S C -0.085 174.552 174.600 0.062 0.000 1.329 92 S CA -0.706 57.553 58.200 0.098 0.000 1.036 92 S CB 0.562 63.800 63.200 0.062 0.000 0.919 92 S HN 0.128 nan 8.310 nan 0.000 0.515 93 K N 2.069 122.497 120.400 0.047 0.000 2.298 93 K HA 0.393 4.713 4.320 -0.000 0.000 0.280 93 K C -0.555 175.991 176.600 -0.090 0.000 1.032 93 K CA -0.057 56.243 56.287 0.021 0.000 0.958 93 K CB 0.385 32.912 32.500 0.045 0.000 0.978 93 K HN 0.426 nan 8.250 nan 0.000 0.472 94 L N 0.847 121.900 121.223 -0.283 0.000 2.303 94 L HA 0.254 4.594 4.340 -0.000 0.000 0.266 94 L C 1.278 177.808 176.870 -0.566 0.000 1.011 94 L CA -0.578 53.957 54.840 -0.508 0.000 0.818 94 L CB 1.931 43.505 42.059 -0.807 0.000 1.326 94 L HN 0.746 nan 8.230 nan 0.000 0.435 95 S N -1.008 114.459 115.700 -0.389 0.000 2.524 95 S HA 0.023 4.493 4.470 -0.000 0.000 0.216 95 S C 0.345 174.880 174.600 -0.109 0.000 0.987 95 S CA -0.144 57.950 58.200 -0.176 0.000 0.909 95 S CB -0.332 62.808 63.200 -0.100 0.000 0.781 95 S HN 0.582 nan 8.310 nan 0.000 0.521 96 Y N 1.645 121.880 120.300 -0.108 0.000 3.027 96 Y HA -0.204 4.346 4.550 0.000 0.000 0.195 96 Y C 0.055 175.738 175.900 -0.363 0.000 1.381 96 Y CA 0.349 58.296 58.100 -0.256 0.000 1.015 96 Y CB -2.224 36.207 38.460 -0.048 0.000 1.329 96 Y HN 0.472 nan 8.280 nan 0.000 0.462 97 E N 0.243 120.236 120.200 -0.345 0.000 2.207 97 E HA 0.743 5.093 4.350 -0.000 0.000 0.270 97 E C -0.720 175.721 176.600 -0.265 0.000 0.927 97 E CA -0.982 55.343 56.400 -0.126 0.000 0.799 97 E CB 1.424 31.084 29.700 -0.068 0.000 1.172 97 E HN 0.112 nan 8.360 nan 0.000 0.404 98 F N 0.801 120.928 119.950 0.295 0.000 2.576 98 F HA 0.254 4.781 4.527 -0.000 0.000 0.313 98 F C -0.656 175.376 175.800 0.387 0.000 1.078 98 F CA -1.067 57.100 58.000 0.278 0.000 0.921 98 F CB 1.012 40.084 39.000 0.120 0.000 1.232 98 F HN 0.423 nan 8.300 nan 0.000 0.459 99 Y N 4.337 124.806 120.300 0.282 0.000 2.436 99 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 99 Y C -0.862 175.194 175.900 0.260 0.000 1.008 99 Y CA -0.584 57.684 58.100 0.279 0.000 1.241 99 Y CB 0.273 38.780 38.460 0.078 0.000 1.153 99 Y HN 0.300 nan 8.280 nan 0.000 0.521 100 I N 9.484 129.943 120.570 -0.186 0.000 2.354 100 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 100 I C -2.291 173.514 176.117 -0.520 0.000 1.007 100 I CA -2.823 58.300 61.300 -0.295 0.000 1.167 100 I CB 0.850 38.814 38.000 -0.060 0.000 1.320 100 I HN 0.592 nan 8.210 nan 0.000 0.458 101 P HA 0.053 nan 4.420 nan 0.000 0.267 101 P C -0.002 177.218 177.300 -0.134 0.000 1.200 101 P CA 0.087 62.950 63.100 -0.396 0.000 0.772 101 P CB 0.494 32.048 31.700 -0.243 0.000 0.855 102 S N 2.850 118.539 115.700 -0.019 0.000 2.601 102 S HA 0.306 4.776 4.470 -0.000 0.000 0.271 102 S C -1.777 172.801 174.600 -0.037 0.000 1.305 102 S CA -1.128 57.069 58.200 -0.005 0.000 1.022 102 S CB 0.547 63.773 63.200 0.043 0.000 0.940 102 S HN 0.227 nan 8.310 nan 0.000 0.525 103 P HA -0.162 nan 4.420 nan 0.000 0.217 103 P C 1.282 178.557 177.300 -0.042 0.000 1.148 103 P CA 1.321 64.401 63.100 -0.034 0.000 0.834 103 P CB 0.052 31.740 31.700 -0.020 0.000 0.783 104 E N -0.474 119.698 120.200 -0.047 0.000 2.265 104 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 104 E C 2.083 178.604 176.600 -0.132 0.000 0.996 104 E CA 0.509 56.867 56.400 -0.071 0.000 0.832 104 E CB -0.127 29.536 29.700 -0.061 0.000 0.756 104 E HN -0.119 nan 8.360 nan 0.000 0.491 105 R N 0.244 120.648 120.500 -0.159 0.000 2.127 105 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 105 R C 1.385 177.616 176.300 -0.115 0.000 1.134 105 R CA 1.113 57.070 56.100 -0.239 0.000 0.975 105 R CB -0.257 29.952 30.300 -0.152 0.000 0.865 105 R HN 0.166 nan 8.270 nan 0.000 0.447 106 L N 1.331 122.528 121.223 -0.043 0.000 2.629 106 L HA 0.208 4.548 4.340 -0.000 0.000 0.230 106 L C 0.332 177.299 176.870 0.162 0.000 1.151 106 L CA 0.196 55.075 54.840 0.066 0.000 0.924 106 L CB -0.472 41.585 42.059 -0.004 0.000 1.137 106 L HN 0.120 nan 8.230 nan 0.000 0.457 107 E N 1.124 121.354 120.200 0.051 0.000 2.415 107 E HA 0.236 4.586 4.350 -0.000 0.000 0.260 107 E C 1.167 177.745 176.600 -0.037 0.000 1.016 107 E CA 0.946 57.346 56.400 -0.000 0.000 0.924 107 E CB 0.451 30.121 29.700 -0.050 0.000 0.961 107 E HN 0.388 nan 8.360 nan 0.000 0.459 108 G N 4.508 113.260 108.800 -0.080 0.000 2.278 108 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.210 108 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.210 108 G C -0.378 174.328 174.900 -0.324 0.000 1.000 108 G CA 0.018 44.977 45.100 -0.236 0.000 0.635 108 G HN 0.492 nan 8.290 nan 0.000 0.495 109 Y N 1.470 121.744 120.300 -0.044 0.000 2.341 109 Y HA 0.637 5.187 4.550 -0.000 0.000 0.340 109 Y C 0.691 176.572 175.900 -0.032 0.000 0.997 109 Y CA -1.002 57.077 58.100 -0.036 0.000 1.149 109 Y CB 1.386 39.822 38.460 -0.039 0.000 1.171 109 Y HN -0.127 nan 8.280 nan 0.000 0.494 110 K N 3.954 124.409 120.400 0.092 0.000 2.338 110 K HA 0.138 4.458 4.320 -0.000 0.000 0.290 110 K C -0.436 176.198 176.600 0.057 0.000 1.069 110 K CA 0.103 56.419 56.287 0.049 0.000 0.941 110 K CB -0.084 32.429 32.500 0.021 0.000 1.023 110 K HN 0.880 nan 8.250 nan 0.000 0.477 111 T N 0.151 114.730 114.554 0.041 0.000 2.912 111 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 111 T C 1.229 175.934 174.700 0.007 0.000 1.030 111 T CA -0.710 61.403 62.100 0.022 0.000 1.020 111 T CB 1.397 70.272 68.868 0.013 0.000 1.056 111 T HN 0.373 nan 8.240 nan 0.000 0.480 112 T N 1.851 116.405 114.554 -0.000 0.000 2.652 112 T HA 0.021 4.371 4.350 -0.000 0.000 0.267 112 T C 1.149 175.845 174.700 -0.006 0.000 1.039 112 T CA 1.585 63.682 62.100 -0.004 0.000 1.153 112 T CB -0.681 68.183 68.868 -0.008 0.000 0.863 112 T HN 0.788 nan 8.240 nan 0.000 0.428 113 I N -0.317 120.247 120.570 -0.010 0.000 2.664 113 I HA 0.523 4.693 4.170 -0.000 0.000 0.308 113 I C -2.951 173.159 176.117 -0.011 0.000 0.984 113 I CA -3.123 58.170 61.300 -0.012 0.000 1.213 113 I CB 0.974 38.964 38.000 -0.017 0.000 1.379 113 I HN -0.157 nan 8.210 nan 0.000 0.501 114 P HA 0.199 nan 4.420 nan 0.000 0.269 114 P C -2.222 175.068 177.300 -0.016 0.000 1.215 114 P CA -0.930 62.164 63.100 -0.011 0.000 0.780 114 P CB 0.065 31.759 31.700 -0.010 0.000 0.898 115 P HA -0.208 nan 4.420 nan 0.000 0.215 115 P C 1.321 178.604 177.300 -0.028 0.000 1.153 115 P CA 1.516 64.602 63.100 -0.023 0.000 0.853 115 P CB -0.219 31.470 31.700 -0.018 0.000 0.788 116 E N -0.233 119.955 120.200 -0.021 0.000 2.209 116 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 116 E C 1.892 178.478 176.600 -0.024 0.000 0.993 116 E CA 1.092 57.479 56.400 -0.021 0.000 0.819 116 E CB -0.853 28.839 29.700 -0.014 0.000 0.745 116 E HN 0.295 nan 8.360 nan 0.000 0.477 117 R N 0.744 121.230 120.500 -0.024 0.000 2.073 117 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 117 R C 2.587 178.867 176.300 -0.035 0.000 1.120 117 R CA 0.974 57.058 56.100 -0.026 0.000 0.967 117 R CB -0.621 29.666 30.300 -0.022 0.000 0.862 117 R HN 0.131 nan 8.270 nan 0.000 0.436 118 V N 0.726 120.615 119.914 -0.041 0.000 2.287 118 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 118 V C 2.312 178.369 176.094 -0.062 0.000 1.053 118 V CA 2.236 64.503 62.300 -0.054 0.000 1.027 118 V CB -0.767 31.018 31.823 -0.064 0.000 0.646 118 V HN 0.364 nan 8.190 nan 0.000 0.447 119 T N -0.307 114.212 114.554 -0.059 0.000 2.699 119 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 119 T C 1.795 176.463 174.700 -0.053 0.000 1.036 119 T CA 1.944 64.005 62.100 -0.064 0.000 1.147 119 T CB -0.286 68.552 68.868 -0.050 0.000 0.862 119 T HN 0.629 nan 8.240 nan 0.000 0.446 120 E N 0.837 121.013 120.200 -0.040 0.000 2.051 120 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 120 E C 2.394 178.971 176.600 -0.039 0.000 0.991 120 E CA 1.034 57.414 56.400 -0.033 0.000 0.799 120 E CB -0.106 29.579 29.700 -0.025 0.000 0.748 120 E HN 0.451 nan 8.360 nan 0.000 0.449 121 K N 0.541 120.916 120.400 -0.043 0.000 2.057 121 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 121 K C 2.186 178.753 176.600 -0.055 0.000 1.049 121 K CA 1.068 57.328 56.287 -0.045 0.000 0.931 121 K CB -0.137 32.336 32.500 -0.045 0.000 0.714 121 K HN 0.133 nan 8.250 nan 0.000 0.440 122 I N 0.432 120.963 120.570 -0.065 0.000 2.179 122 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 122 I C 2.630 178.700 176.117 -0.078 0.000 1.088 122 I CA 1.030 62.284 61.300 -0.077 0.000 1.357 122 I CB -0.349 37.594 38.000 -0.094 0.000 1.051 122 I HN 0.158 nan 8.210 nan 0.000 0.409 123 S N 0.404 116.063 115.700 -0.068 0.000 2.382 123 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 123 S C 1.890 176.449 174.600 -0.069 0.000 1.027 123 S CA 1.551 59.713 58.200 -0.063 0.000 0.991 123 S CB -0.215 62.963 63.200 -0.038 0.000 0.823 123 S HN 0.423 nan 8.310 nan 0.000 0.469 124 E N 0.028 120.195 120.200 -0.055 0.000 2.047 124 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 124 E C 2.009 178.574 176.600 -0.058 0.000 0.987 124 E CA 1.283 57.655 56.400 -0.047 0.000 0.799 124 E CB -0.245 29.434 29.700 -0.035 0.000 0.752 124 E HN 0.488 nan 8.360 nan 0.000 0.449 125 I N 0.672 121.202 120.570 -0.067 0.000 2.315 125 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 125 I C 2.079 178.133 176.117 -0.106 0.000 1.117 125 I CA 0.942 62.200 61.300 -0.069 0.000 1.404 125 I CB -0.014 37.950 38.000 -0.062 0.000 1.071 125 I HN -0.109 nan 8.210 nan 0.000 0.419 126 V N 0.579 120.394 119.914 -0.165 0.000 2.343 126 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 126 V C 2.256 178.172 176.094 -0.296 0.000 1.051 126 V CA 2.259 64.355 62.300 -0.339 0.000 1.036 126 V CB -0.888 30.660 31.823 -0.459 0.000 0.654 126 V HN 0.506 nan 8.190 nan 0.000 0.451 127 D N 0.027 120.333 120.400 -0.156 0.000 2.097 127 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 127 D C 2.200 178.501 176.300 0.003 0.000 0.989 127 D CA 1.507 55.483 54.000 -0.040 0.000 0.827 127 D CB -0.087 40.704 40.800 -0.015 0.000 0.966 127 D HN 0.382 nan 8.370 nan 0.000 0.456 128 K N -0.042 120.342 120.400 -0.027 0.000 2.057 128 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 128 K C 2.232 178.829 176.600 -0.005 0.000 1.049 128 K CA 1.100 57.378 56.287 -0.016 0.000 0.931 128 K CB -0.172 32.314 32.500 -0.023 0.000 0.714 128 K HN 0.140 nan 8.250 nan 0.000 0.440 129 A N 0.841 123.653 122.820 -0.014 0.000 1.902 129 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 129 A C 2.088 179.729 177.584 0.095 0.000 1.181 129 A CA 1.286 53.335 52.037 0.020 0.000 0.623 129 A CB -0.731 18.264 19.000 -0.009 0.000 0.818 129 A HN 0.397 nan 8.150 nan 0.000 0.443 130 Y N 0.685 120.946 120.300 -0.066 0.000 2.181 130 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 130 Y C 2.443 178.386 175.900 0.073 0.000 1.146 130 Y CA 1.848 59.970 58.100 0.035 0.000 1.164 130 Y CB -0.376 38.063 38.460 -0.035 0.000 0.982 130 Y HN 0.265 nan 8.280 nan 0.000 0.515 131 R N -1.074 119.376 120.500 -0.083 0.000 2.096 131 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 131 R C 2.135 178.350 176.300 -0.141 0.000 1.127 131 R CA 1.773 57.768 56.100 -0.174 0.000 0.968 131 R CB -0.568 29.690 30.300 -0.069 0.000 0.861 131 R HN 0.281 nan 8.270 nan 0.000 0.440 132 T N 0.400 114.922 114.554 -0.053 0.000 2.777 132 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 132 T C 1.409 176.095 174.700 -0.023 0.000 1.040 132 T CA 1.285 63.367 62.100 -0.030 0.000 1.141 132 T CB -0.386 68.488 68.868 0.010 0.000 0.868 132 T HN 0.300 nan 8.240 nan 0.000 0.444 133 Y N 2.182 122.410 120.300 -0.120 0.000 2.128 133 Y HA -0.127 4.423 4.550 0.000 0.000 0.284 133 Y C 1.934 177.719 175.900 -0.193 0.000 1.154 133 Y CA 1.071 59.102 58.100 -0.116 0.000 1.149 133 Y CB -0.737 37.682 38.460 -0.068 0.000 0.976 133 Y HN 0.142 nan 8.280 nan 0.000 0.505 134 L N 0.014 120.948 121.223 -0.481 0.000 2.042 134 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 134 L C 2.434 179.089 176.870 -0.359 0.000 1.076 134 L CA 1.934 56.442 54.840 -0.554 0.000 0.749 134 L CB -0.705 41.049 42.059 -0.509 0.000 0.893 134 L HN 0.275 nan 8.230 nan 0.000 0.432 135 E N 0.224 120.279 120.200 -0.242 0.000 2.118 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 135 E C 2.351 178.859 176.600 -0.153 0.000 0.992 135 E CA 1.097 57.400 56.400 -0.161 0.000 0.804 135 E CB -0.144 29.491 29.700 -0.107 0.000 0.741 135 E HN 0.479 nan 8.360 nan 0.000 0.458 136 L N 0.687 121.810 121.223 -0.166 0.000 2.027 136 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 136 L C 2.481 179.252 176.870 -0.166 0.000 1.074 136 L CA 0.615 55.378 54.840 -0.129 0.000 0.745 136 L CB -0.402 41.611 42.059 -0.077 0.000 0.898 136 L HN 0.183 nan 8.230 nan 0.000 0.433 137 I N 0.088 120.481 120.570 -0.295 0.000 2.179 137 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 137 I C 2.585 178.599 176.117 -0.171 0.000 1.088 137 I CA 1.427 62.566 61.300 -0.268 0.000 1.357 137 I CB -1.093 36.641 38.000 -0.444 0.000 1.051 137 I HN 0.336 nan 8.210 nan 0.000 0.409 138 E N 0.536 120.628 120.200 -0.180 0.000 2.265 138 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 138 E C 2.152 178.703 176.600 -0.083 0.000 0.996 138 E CA 0.844 57.173 56.400 -0.118 0.000 0.832 138 E CB -0.299 29.330 29.700 -0.118 0.000 0.756 138 E HN 0.381 nan 8.360 nan 0.000 0.491 139 S N -0.927 114.722 115.700 -0.085 0.000 2.558 139 S HA 0.198 4.668 4.470 -0.000 0.000 0.217 139 S C 1.440 176.013 174.600 -0.044 0.000 0.975 139 S CA 0.631 58.796 58.200 -0.058 0.000 0.912 139 S CB 0.585 63.751 63.200 -0.056 0.000 0.776 139 S HN 0.489 nan 8.310 nan 0.000 0.526 140 G N 0.749 109.520 108.800 -0.048 0.000 2.184 140 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.206 140 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.206 140 G C 0.104 174.990 174.900 -0.024 0.000 0.995 140 G CA -0.214 44.868 45.100 -0.030 0.000 0.651 140 G HN 0.359 nan 8.290 nan 0.000 0.511 141 V N 2.682 122.575 119.914 -0.034 0.000 2.529 141 V HA 0.308 4.428 4.120 -0.000 0.000 0.292 141 V C -1.156 174.932 176.094 -0.009 0.000 1.028 141 V CA -0.668 61.621 62.300 -0.019 0.000 1.074 141 V CB 0.861 32.671 31.823 -0.020 0.000 0.958 141 V HN 0.180 nan 8.190 nan 0.000 0.481 142 P HA 0.146 nan 4.420 nan 0.000 0.267 142 P C 0.690 178.008 177.300 0.030 0.000 1.200 142 P CA -0.033 63.074 63.100 0.012 0.000 0.772 142 P CB 0.516 32.219 31.700 0.005 0.000 0.855 143 R N 2.088 122.614 120.500 0.042 0.000 2.105 143 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 143 R C 2.028 178.367 176.300 0.065 0.000 1.135 143 R CA 1.839 58.005 56.100 0.110 0.000 0.967 143 R CB -0.346 30.027 30.300 0.121 0.000 0.861 143 R HN 0.674 nan 8.270 nan 0.000 0.442 144 E N 0.109 120.286 120.200 -0.038 0.000 2.267 144 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 144 E C 1.459 178.054 176.600 -0.008 0.000 0.998 144 E CA 1.348 57.710 56.400 -0.064 0.000 0.830 144 E CB -0.007 29.614 29.700 -0.132 0.000 0.751 144 E HN 0.144 nan 8.360 nan 0.000 0.491 145 V N 1.000 120.926 119.914 0.020 0.000 2.581 145 V HA 0.062 4.182 4.120 -0.000 0.000 0.240 145 V C 2.455 178.594 176.094 0.075 0.000 1.054 145 V CA 1.058 63.378 62.300 0.033 0.000 1.076 145 V CB -0.106 31.730 31.823 0.022 0.000 0.748 145 V HN 0.430 nan 8.190 nan 0.000 0.474 146 A N 0.475 123.365 122.820 0.118 0.000 1.940 146 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 146 A C 2.242 180.018 177.584 0.320 0.000 1.176 146 A CA 1.828 53.992 52.037 0.211 0.000 0.631 146 A CB -0.524 18.593 19.000 0.194 0.000 0.814 146 A HN 0.505 nan 8.150 nan 0.000 0.446 147 R N -0.038 120.610 120.500 0.248 0.000 2.285 147 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 147 R C 1.823 178.132 176.300 0.015 0.000 1.068 147 R CA 1.078 57.203 56.100 0.042 0.000 1.004 147 R CB -0.622 29.684 30.300 0.009 0.000 0.873 147 R HN 0.874 nan 8.270 nan 0.000 0.467 148 I N -1.617 118.981 120.570 0.047 0.000 2.916 148 I HA -0.103 4.067 4.170 -0.000 0.000 0.267 148 I C 1.703 177.840 176.117 0.034 0.000 1.263 148 I CA 0.820 62.136 61.300 0.027 0.000 1.471 148 I CB -0.112 37.902 38.000 0.022 0.000 1.089 148 I HN -0.099 nan 8.210 nan 0.000 0.468 149 V N -0.864 119.083 119.914 0.056 0.000 3.406 149 V HA 0.240 4.360 4.120 -0.000 0.000 0.263 149 V C 1.109 177.239 176.094 0.060 0.000 1.172 149 V CA -0.057 62.277 62.300 0.058 0.000 1.140 149 V CB -0.969 30.902 31.823 0.080 0.000 0.784 149 V HN 0.290 nan 8.190 nan 0.000 0.467 150 L N 2.972 124.225 121.223 0.050 0.000 2.426 150 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 150 L C -1.575 175.367 176.870 0.121 0.000 1.169 150 L CA -1.486 53.418 54.840 0.106 0.000 0.836 150 L CB 0.348 42.458 42.059 0.084 0.000 1.112 150 L HN 0.175 nan 8.230 nan 0.000 0.465 151 P HA 0.081 nan 4.420 nan 0.000 0.274 151 P C 0.664 178.067 177.300 0.171 0.000 1.237 151 P CA -0.464 62.720 63.100 0.141 0.000 0.793 151 P CB 1.000 32.769 31.700 0.114 0.000 0.977 152 L N 0.765 122.065 121.223 0.128 0.000 2.353 152 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 152 L C 1.837 178.887 176.870 0.301 0.000 1.133 152 L CA 1.135 56.073 54.840 0.163 0.000 0.798 152 L CB -0.972 41.167 42.059 0.135 0.000 0.922 152 L HN 0.497 nan 8.230 nan 0.000 0.445 153 N N 0.369 119.260 118.700 0.319 0.000 2.383 153 N HA -0.039 4.701 4.740 -0.000 0.000 0.192 153 N C 0.497 176.111 175.510 0.174 0.000 1.141 153 N CA -0.172 53.117 53.050 0.398 0.000 0.851 153 N CB -0.246 38.486 38.487 0.408 0.000 0.976 153 N HN 0.180 nan 8.380 nan 0.000 0.465 154 L N 1.230 122.522 121.223 0.115 0.000 2.490 154 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 154 L C -0.553 176.152 176.870 -0.275 0.000 1.201 154 L CA -0.381 54.318 54.840 -0.236 0.000 0.869 154 L CB -0.075 41.882 42.059 -0.169 0.000 1.123 154 L HN 0.047 nan 8.230 nan 0.000 0.484 155 Y N 3.741 123.861 120.300 -0.301 0.000 2.346 155 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 155 Y C 0.924 176.685 175.900 -0.233 0.000 1.178 155 Y CA 0.535 58.498 58.100 -0.228 0.000 1.331 155 Y CB 1.311 39.644 38.460 -0.212 0.000 1.253 155 Y HN 0.753 nan 8.280 nan 0.000 0.529 156 T N 3.424 117.955 114.554 -0.039 0.000 2.888 156 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 156 T C -0.983 173.705 174.700 -0.020 0.000 1.063 156 T CA -0.857 61.213 62.100 -0.050 0.000 1.010 156 T CB 1.062 69.881 68.868 -0.081 0.000 1.214 156 T HN 0.662 nan 8.240 nan 0.000 0.533 157 R N 0.510 121.042 120.500 0.053 0.000 2.771 157 R HA 0.727 5.067 4.340 -0.000 0.000 0.274 157 R C -1.523 174.962 176.300 0.308 0.000 0.987 157 R CA -0.731 55.407 56.100 0.064 0.000 0.908 157 R CB 1.906 32.282 30.300 0.128 0.000 1.213 157 R HN 0.658 nan 8.270 nan 0.000 0.468 158 F N -0.898 119.175 119.950 0.204 0.000 2.693 158 F HA 0.578 5.105 4.527 -0.000 0.000 0.309 158 F C -1.787 174.283 175.800 0.450 0.000 1.129 158 F CA -1.309 56.879 58.000 0.313 0.000 0.948 158 F CB 0.899 40.081 39.000 0.303 0.000 1.315 158 F HN 0.176 nan 8.300 nan 0.000 0.447 159 F N 2.116 122.285 119.950 0.365 0.000 2.421 159 F HA 0.514 5.041 4.527 -0.000 0.000 0.337 159 F C -1.052 174.979 175.800 0.384 0.000 1.105 159 F CA -0.874 57.278 58.000 0.254 0.000 1.049 159 F CB 1.678 40.757 39.000 0.132 0.000 1.139 159 F HN 0.676 nan 8.300 nan 0.000 0.479 160 W N 4.168 125.543 121.300 0.125 0.000 2.587 160 W HA 0.503 5.163 4.660 0.000 0.000 0.324 160 W C -1.328 175.184 176.519 -0.011 0.000 1.008 160 W CA -1.019 56.303 57.345 -0.038 0.000 1.265 160 W CB 1.652 31.109 29.460 -0.005 0.000 1.328 160 W HN 0.300 nan 8.180 nan 0.000 0.432 161 T N 5.395 119.807 114.554 -0.236 0.000 2.771 161 T HA 0.618 4.968 4.350 -0.000 0.000 0.281 161 T C -1.274 173.102 174.700 -0.540 0.000 0.982 161 T CA -0.407 61.514 62.100 -0.298 0.000 0.978 161 T CB 1.303 70.092 68.868 -0.132 0.000 0.930 161 T HN 0.328 nan 8.240 nan 0.000 0.447 162 V N 4.433 124.016 119.914 -0.552 0.000 2.969 162 V HA 0.609 4.729 4.120 -0.000 0.000 0.304 162 V C -1.353 174.593 176.094 -0.246 0.000 1.192 162 V CA -1.094 60.875 62.300 -0.553 0.000 0.962 162 V CB 2.393 33.523 31.823 -1.155 0.000 1.045 162 V HN 1.006 nan 8.190 nan 0.000 0.428 163 N N 5.033 123.642 118.700 -0.152 0.000 2.434 163 N HA 0.591 5.331 4.740 -0.000 0.000 0.266 163 N C 0.928 176.431 175.510 -0.011 0.000 1.223 163 N CA 0.100 53.127 53.050 -0.037 0.000 0.972 163 N CB 1.517 39.976 38.487 -0.047 0.000 1.207 163 N HN 0.819 nan 8.380 nan 0.000 0.525 164 A N 0.207 123.090 122.820 0.105 0.000 1.940 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 164 A C 2.199 179.738 177.584 -0.076 0.000 1.176 164 A CA 1.499 53.565 52.037 0.048 0.000 0.631 164 A CB -0.809 18.401 19.000 0.349 0.000 0.814 164 A HN 0.800 nan 8.150 nan 0.000 0.446 165 R N -0.622 119.904 120.500 0.044 0.000 2.073 165 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 165 R C 2.480 178.767 176.300 -0.022 0.000 1.134 165 R CA 1.804 57.925 56.100 0.036 0.000 0.952 165 R CB -0.398 29.968 30.300 0.108 0.000 0.850 165 R HN 0.478 nan 8.270 nan 0.000 0.433 166 S N 0.415 116.107 115.700 -0.014 0.000 2.402 166 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 166 S C 1.930 176.530 174.600 0.000 0.000 1.021 166 S CA 0.897 59.114 58.200 0.029 0.000 0.974 166 S CB -0.205 63.017 63.200 0.037 0.000 0.800 166 S HN 0.444 nan 8.310 nan 0.000 0.484 167 L N 0.538 121.660 121.223 -0.167 0.000 2.046 167 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 167 L C 2.416 179.144 176.870 -0.235 0.000 1.077 167 L CA 1.518 56.199 54.840 -0.266 0.000 0.747 167 L CB -0.261 41.446 42.059 -0.586 0.000 0.896 167 L HN 0.402 nan 8.230 nan 0.000 0.432 168 M N -0.615 118.751 119.600 -0.389 0.000 2.229 168 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 168 M C 1.934 178.190 176.300 -0.073 0.000 1.063 168 M CA 1.787 56.771 55.300 -0.526 0.000 1.114 168 M CB -0.504 31.572 32.600 -0.874 0.000 1.387 168 M HN 0.349 nan 8.290 nan 0.000 0.420 169 N N 0.708 119.431 118.700 0.040 0.000 2.188 169 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 169 N C 1.499 177.135 175.510 0.211 0.000 1.018 169 N CA 1.261 54.408 53.050 0.162 0.000 0.858 169 N CB -0.226 38.369 38.487 0.179 0.000 0.989 169 N HN 0.279 nan 8.380 nan 0.000 0.426 170 F N 0.817 120.774 119.950 0.011 0.000 2.134 170 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 170 F C 1.764 177.513 175.800 -0.084 0.000 1.097 170 F CA 1.207 59.106 58.000 -0.168 0.000 1.264 170 F CB -0.223 38.619 39.000 -0.263 0.000 1.001 170 F HN 0.059 nan 8.300 nan 0.000 0.479 171 L N 0.117 121.387 121.223 0.079 0.000 2.093 171 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 171 L C 2.227 179.247 176.870 0.250 0.000 1.085 171 L CA 1.036 55.941 54.840 0.109 0.000 0.755 171 L CB -0.895 41.334 42.059 0.284 0.000 0.904 171 L HN 0.162 nan 8.230 nan 0.000 0.435 172 N N 0.255 119.157 118.700 0.337 0.000 2.149 172 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 172 N C 1.862 177.413 175.510 0.069 0.000 1.019 172 N CA 1.347 54.556 53.050 0.265 0.000 0.857 172 N CB -0.131 38.491 38.487 0.225 0.000 0.997 172 N HN 0.333 nan 8.380 nan 0.000 0.426 173 L N -0.076 121.154 121.223 0.013 0.000 2.168 173 L HA 0.098 4.438 4.340 -0.000 0.000 0.203 173 L C 1.935 178.723 176.870 -0.137 0.000 1.078 173 L CA 0.515 55.331 54.840 -0.041 0.000 0.780 173 L CB -0.014 42.068 42.059 0.037 0.000 0.939 173 L HN -0.040 nan 8.230 nan 0.000 0.451 174 R N 0.534 120.819 120.500 -0.359 0.000 2.237 174 R HA 0.249 4.589 4.340 -0.000 0.000 0.195 174 R C 0.968 177.104 176.300 -0.275 0.000 0.956 174 R CA 0.548 56.371 56.100 -0.461 0.000 1.029 174 R CB -0.242 29.411 30.300 -1.078 0.000 0.972 174 R HN 0.112 nan 8.270 nan 0.000 0.493 175 A N 1.897 124.630 122.820 -0.144 0.000 3.126 175 A HA 0.284 4.604 4.320 -0.000 0.000 0.268 175 A C -0.972 176.691 177.584 0.132 0.000 1.605 175 A CA -0.214 51.837 52.037 0.023 0.000 1.305 175 A CB -0.457 18.618 19.000 0.125 0.000 1.160 175 A HN 0.103 nan 8.150 nan 0.000 0.609 176 D N -1.054 119.379 120.400 0.056 0.000 2.736 176 D HA 0.303 4.943 4.640 -0.000 0.000 0.223 176 D C 1.172 177.521 176.300 0.082 0.000 1.231 176 D CA 0.249 54.301 54.000 0.087 0.000 0.818 176 D CB 1.421 42.267 40.800 0.077 0.000 1.587 176 D HN 0.086 nan 8.370 nan 0.000 0.463 177 S N 1.245 116.986 115.700 0.068 0.000 2.469 177 S HA -0.201 4.269 4.470 -0.000 0.000 0.238 177 S C 1.195 175.752 174.600 -0.072 0.000 0.998 177 S CA 1.091 59.285 58.200 -0.011 0.000 0.957 177 S CB -0.484 62.660 63.200 -0.092 0.000 0.764 177 S HN 0.605 nan 8.310 nan 0.000 0.514 178 H N 1.778 120.861 119.070 0.022 0.000 2.529 178 H HA 0.544 5.100 4.556 -0.000 0.000 0.277 178 H C 1.196 176.540 175.328 0.027 0.000 0.999 178 H CA 0.500 56.561 56.048 0.022 0.000 1.256 178 H CB -0.287 29.475 29.762 0.000 0.000 1.402 178 H HN 0.618 nan 8.280 nan 0.000 0.566 179 A N 0.656 123.546 122.820 0.117 0.000 2.322 179 A HA 0.163 4.483 4.320 -0.000 0.000 0.269 179 A C 0.225 177.862 177.584 0.088 0.000 1.094 179 A CA -0.569 51.507 52.037 0.064 0.000 0.807 179 A CB 0.318 19.310 19.000 -0.013 0.000 1.047 179 A HN 0.416 nan 8.150 nan 0.000 0.487 180 Q N 0.255 120.115 119.800 0.101 0.000 2.315 180 Q HA -0.038 4.302 4.340 -0.000 0.000 0.289 180 Q C 0.594 176.711 176.000 0.195 0.000 1.044 180 Q CA 0.142 56.047 55.803 0.170 0.000 0.920 180 Q CB 0.289 29.145 28.738 0.196 0.000 1.214 180 Q HN 0.823 nan 8.270 nan 0.000 0.392 181 W N 4.111 125.473 121.300 0.103 0.000 2.305 181 W HA -0.269 4.391 4.660 -0.000 0.000 0.308 181 W C 1.185 177.770 176.519 0.109 0.000 1.226 181 W CA 2.000 59.406 57.345 0.102 0.000 1.253 181 W CB 0.206 29.739 29.460 0.121 0.000 1.146 181 W HN 0.825 nan 8.180 nan 0.000 0.507 182 E N 0.078 120.392 120.200 0.190 0.000 2.085 182 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 182 E C 2.155 178.714 176.600 -0.068 0.000 0.994 182 E CA 1.950 58.337 56.400 -0.022 0.000 0.801 182 E CB -0.755 29.070 29.700 0.208 0.000 0.743 182 E HN 0.454 nan 8.360 nan 0.000 0.453 183 I N 0.305 120.864 120.570 -0.018 0.000 2.761 183 I HA -0.237 3.933 4.170 -0.000 0.000 0.261 183 I C 1.766 177.807 176.117 -0.128 0.000 1.198 183 I CA 0.758 62.034 61.300 -0.039 0.000 1.482 183 I CB 0.077 38.015 38.000 -0.104 0.000 1.100 183 I HN 0.128 nan 8.210 nan 0.000 0.445 184 Q N 0.082 119.768 119.800 -0.191 0.000 2.084 184 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 184 Q C 2.119 177.957 176.000 -0.270 0.000 0.978 184 Q CA 1.383 57.055 55.803 -0.219 0.000 0.844 184 Q CB -0.086 28.527 28.738 -0.209 0.000 0.898 184 Q HN 0.532 nan 8.270 nan 0.000 0.426 185 Q N -0.393 119.141 119.800 -0.443 0.000 2.084 185 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 185 Q C 1.825 177.638 176.000 -0.312 0.000 0.978 185 Q CA 1.498 57.020 55.803 -0.469 0.000 0.844 185 Q CB -0.318 27.984 28.738 -0.726 0.000 0.898 185 Q HN 0.535 nan 8.270 nan 0.000 0.426 186 Y N 0.485 120.661 120.300 -0.207 0.000 2.242 186 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 186 Y C 2.425 178.259 175.900 -0.109 0.000 1.137 186 Y CA 1.051 59.099 58.100 -0.087 0.000 1.181 186 Y CB -0.444 38.031 38.460 0.025 0.000 0.989 186 Y HN 0.133 nan 8.280 nan 0.000 0.527 187 A N -0.040 122.758 122.820 -0.036 0.000 1.933 187 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 187 A C 2.199 179.783 177.584 -0.001 0.000 1.175 187 A CA 1.384 53.396 52.037 -0.041 0.000 0.628 187 A CB -1.005 17.869 19.000 -0.211 0.000 0.814 187 A HN 0.484 nan 8.150 nan 0.000 0.444 188 L N -0.950 120.246 121.223 -0.044 0.000 2.046 188 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 188 L C 3.099 179.958 176.870 -0.018 0.000 1.077 188 L CA 1.071 55.896 54.840 -0.025 0.000 0.747 188 L CB -0.540 41.484 42.059 -0.059 0.000 0.896 188 L HN 0.454 nan 8.230 nan 0.000 0.432 189 A N 0.163 122.962 122.820 -0.037 0.000 1.898 189 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 189 A C 2.155 179.748 177.584 0.016 0.000 1.181 189 A CA 1.184 53.211 52.037 -0.016 0.000 0.620 189 A CB -0.434 18.547 19.000 -0.031 0.000 0.819 189 A HN 0.246 nan 8.150 nan 0.000 0.442 190 I N 0.174 120.747 120.570 0.005 0.000 2.208 190 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 190 I C 2.939 179.069 176.117 0.022 0.000 1.097 190 I CA 1.523 62.781 61.300 -0.070 0.000 1.363 190 I CB -1.606 36.334 38.000 -0.100 0.000 1.051 190 I HN 0.371 nan 8.210 nan 0.000 0.413 191 A N 0.527 123.388 122.820 0.069 0.000 1.902 191 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 191 A C 2.463 179.988 177.584 -0.098 0.000 1.181 191 A CA 1.351 53.465 52.037 0.127 0.000 0.623 191 A CB -0.530 18.588 19.000 0.197 0.000 0.818 191 A HN 0.215 nan 8.150 nan 0.000 0.443 192 R N 0.117 120.568 120.500 -0.080 0.000 2.083 192 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 192 R C 1.909 178.152 176.300 -0.094 0.000 1.137 192 R CA 1.863 57.887 56.100 -0.128 0.000 0.951 192 R CB -0.757 29.511 30.300 -0.053 0.000 0.851 192 R HN 0.644 nan 8.270 nan 0.000 0.434 193 I N -0.053 120.534 120.570 0.028 0.000 2.315 193 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 193 I C 2.226 178.426 176.117 0.139 0.000 1.117 193 I CA 0.740 62.110 61.300 0.116 0.000 1.404 193 I CB -0.399 37.774 38.000 0.288 0.000 1.071 193 I HN 0.040 nan 8.210 nan 0.000 0.419 194 F N 2.294 122.173 119.950 -0.118 0.000 2.102 194 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 194 F C 2.481 178.223 175.800 -0.096 0.000 1.105 194 F CA 1.754 59.672 58.000 -0.137 0.000 1.239 194 F CB -0.501 38.409 39.000 -0.151 0.000 0.991 194 F HN -0.106 nan 8.300 nan 0.000 0.474 195 K N 0.318 120.423 120.400 -0.491 0.000 2.097 195 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 195 K C 2.224 178.643 176.600 -0.302 0.000 1.049 195 K CA 1.796 57.647 56.287 -0.727 0.000 0.933 195 K CB -0.397 31.412 32.500 -1.153 0.000 0.717 195 K HN 0.470 nan 8.250 nan 0.000 0.442 196 E N -0.017 120.079 120.200 -0.173 0.000 2.150 196 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 196 E C 1.426 177.996 176.600 -0.049 0.000 0.985 196 E CA 0.904 57.252 56.400 -0.087 0.000 0.814 196 E CB 0.311 29.984 29.700 -0.045 0.000 0.752 196 E HN 0.124 nan 8.360 nan 0.000 0.466 197 K N -0.568 119.849 120.400 0.028 0.000 2.262 197 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 197 K C 0.545 177.148 176.600 0.004 0.000 1.049 197 K CA 0.341 56.662 56.287 0.056 0.000 0.979 197 K CB 0.500 33.133 32.500 0.221 0.000 0.773 197 K HN 0.095 nan 8.250 nan 0.000 0.474 198 C N 2.986 122.275 119.300 -0.018 0.000 3.414 198 C HA 0.240 4.700 4.460 -0.000 0.000 0.208 198 C C -1.373 173.523 174.990 -0.157 0.000 1.422 198 C CA -1.248 57.724 59.018 -0.077 0.000 1.437 198 C CB 0.877 28.648 27.740 0.053 0.000 1.850 198 C HN 0.210 nan 8.230 nan 0.000 0.481 199 P HA -0.148 nan 4.420 nan 0.000 0.215 199 P C 1.278 178.712 177.300 0.223 0.000 1.153 199 P CA 1.802 64.904 63.100 0.003 0.000 0.853 199 P CB 0.119 31.797 31.700 -0.038 0.000 0.788 200 W N 0.596 121.937 121.300 0.069 0.000 2.379 200 W HA -0.040 4.620 4.660 -0.000 0.000 0.307 200 W C 2.539 179.129 176.519 0.118 0.000 1.200 200 W CA 1.257 58.664 57.345 0.103 0.000 1.297 200 W CB -2.406 27.124 29.460 0.117 0.000 1.140 200 W HN 0.015 nan 8.180 nan 0.000 0.507 201 T N 0.708 115.466 114.554 0.340 0.000 2.746 201 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 201 T C 1.598 176.356 174.700 0.097 0.000 1.039 201 T CA 1.508 63.746 62.100 0.231 0.000 1.142 201 T CB -0.788 68.242 68.868 0.269 0.000 0.866 201 T HN -0.016 nan 8.240 nan 0.000 0.444 202 F N 2.430 122.237 119.950 -0.240 0.000 2.069 202 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 202 F C 2.380 178.218 175.800 0.063 0.000 1.113 202 F CA 1.392 59.258 58.000 -0.223 0.000 1.214 202 F CB -0.220 38.538 39.000 -0.404 0.000 0.978 202 F HN 0.011 nan 8.300 nan 0.000 0.474 203 E N 0.546 120.794 120.200 0.079 0.000 2.051 203 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 203 E C 2.441 179.035 176.600 -0.010 0.000 0.991 203 E CA 1.233 57.635 56.400 0.003 0.000 0.799 203 E CB -1.029 28.751 29.700 0.133 0.000 0.748 203 E HN 0.482 nan 8.360 nan 0.000 0.449 204 A N 1.109 124.006 122.820 0.128 0.000 1.908 204 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 204 A C 2.089 179.802 177.584 0.215 0.000 1.181 204 A CA 1.417 53.599 52.037 0.241 0.000 0.627 204 A CB -0.821 18.354 19.000 0.293 0.000 0.818 204 A HN 0.282 nan 8.150 nan 0.000 0.445 205 F N 0.809 120.735 119.950 -0.041 0.000 2.069 205 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 205 F C 1.902 177.651 175.800 -0.086 0.000 1.113 205 F CA 1.776 59.739 58.000 -0.061 0.000 1.214 205 F CB -0.569 38.383 39.000 -0.080 0.000 0.978 205 F HN 0.146 nan 8.300 nan 0.000 0.474 206 L N 0.086 121.020 121.223 -0.481 0.000 2.083 206 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 206 L C 2.585 179.258 176.870 -0.328 0.000 1.083 206 L CA 1.846 56.358 54.840 -0.546 0.000 0.752 206 L CB -0.735 40.995 42.059 -0.549 0.000 0.899 206 L HN 0.181 nan 8.230 nan 0.000 0.433 207 K N -0.631 119.582 120.400 -0.312 0.000 2.116 207 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 207 K C 1.722 177.982 176.600 -0.566 0.000 1.052 207 K CA 1.330 57.338 56.287 -0.466 0.000 0.952 207 K CB 0.108 32.232 32.500 -0.626 0.000 0.729 207 K HN 0.230 nan 8.250 nan 0.000 0.446 208 Y N -1.906 118.351 120.300 -0.072 0.000 2.581 208 Y HA 0.319 4.869 4.550 -0.000 0.000 0.271 208 Y C 1.764 177.637 175.900 -0.045 0.000 1.100 208 Y CA 0.187 58.260 58.100 -0.044 0.000 1.281 208 Y CB 0.680 39.138 38.460 -0.004 0.000 1.237 208 Y HN 0.088 nan 8.280 nan 0.000 0.514 209 A N -1.414 121.461 122.820 0.091 0.000 2.138 209 A HA 0.087 4.407 4.320 -0.000 0.000 0.203 209 A C -0.118 177.429 177.584 -0.063 0.000 1.286 209 A CA -0.211 51.882 52.037 0.093 0.000 0.929 209 A CB -0.587 18.593 19.000 0.299 0.000 0.975 209 A HN 0.288 nan 8.150 nan 0.000 0.480 210 Y N 2.544 122.417 120.300 -0.711 0.000 2.802 210 Y HA 0.101 4.651 4.550 -0.000 0.000 0.333 210 Y C 0.893 176.601 175.900 -0.320 0.000 1.244 210 Y CA 0.455 58.035 58.100 -0.866 0.000 1.558 210 Y CB 0.449 38.158 38.460 -1.252 0.000 1.233 210 Y HN 0.179 nan 8.280 nan 0.000 0.547 211 K N 4.325 124.417 120.400 -0.513 0.000 2.367 211 K HA 0.210 4.530 4.320 -0.000 0.000 0.194 211 K C 1.082 177.286 176.600 -0.661 0.000 1.027 211 K CA 0.342 56.358 56.287 -0.452 0.000 1.075 211 K CB 0.445 32.828 32.500 -0.195 0.000 0.845 211 K HN 0.821 nan 8.250 nan 0.000 0.529 212 G N 1.366 109.362 108.800 -1.340 0.000 2.508 212 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.278 212 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.278 212 G C 0.143 174.631 174.900 -0.686 0.000 1.389 212 G CA -0.089 44.469 45.100 -0.903 0.000 1.050 212 G HN 0.193 nan 8.290 nan 0.000 0.522 213 D N -2.073 118.247 120.400 -0.134 0.000 2.753 213 D HA -0.090 4.550 4.640 -0.000 0.000 0.291 213 D C 2.397 178.799 176.300 0.170 0.000 1.075 213 D CA 0.634 54.646 54.000 0.021 0.000 0.946 213 D CB -0.393 40.414 40.800 0.013 0.000 1.376 213 D HN 0.487 nan 8.370 nan 0.000 0.482 214 I N -0.166 120.515 120.570 0.184 0.000 2.248 214 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 214 I C 2.174 178.384 176.117 0.155 0.000 1.107 214 I CA 1.157 62.549 61.300 0.153 0.000 1.373 214 I CB -0.582 37.489 38.000 0.119 0.000 1.055 214 I HN -0.119 nan 8.210 nan 0.000 0.418 215 L N 0.754 122.096 121.223 0.199 0.000 2.551 215 L HA -0.014 4.326 4.340 -0.000 0.000 0.228 215 L C 2.023 178.908 176.870 0.024 0.000 1.153 215 L CA 0.608 55.456 54.840 0.012 0.000 0.851 215 L CB -0.477 41.350 42.059 -0.388 0.000 0.959 215 L HN 0.243 nan 8.230 nan 0.000 0.451 216 K N -0.163 120.315 120.400 0.130 0.000 2.404 216 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 216 K C 1.066 177.697 176.600 0.052 0.000 1.023 216 K CA 0.485 56.816 56.287 0.073 0.000 1.094 216 K CB 0.547 33.103 32.500 0.093 0.000 0.841 216 K HN 0.401 nan 8.250 nan 0.000 0.523 217 E N -0.114 120.124 120.200 0.064 0.000 2.467 217 E HA 0.092 4.442 4.350 -0.000 0.000 0.213 217 E C -0.395 176.238 176.600 0.054 0.000 0.823 217 E CA 0.056 56.486 56.400 0.051 0.000 1.233 217 E CB 1.244 30.973 29.700 0.049 0.000 1.233 217 E HN -0.163 nan 8.360 nan 0.000 0.585 218 V N 3.111 123.063 119.914 0.064 0.000 2.348 218 V HA 0.114 4.234 4.120 -0.000 0.000 0.270 218 V C 0.014 176.147 176.094 0.065 0.000 1.037 218 V CA -0.449 61.888 62.300 0.062 0.000 0.872 218 V CB 1.035 32.897 31.823 0.064 0.000 1.002 218 V HN 0.115 nan 8.190 nan 0.000 0.464 219 Q N 4.587 124.420 119.800 0.055 0.000 2.300 219 Q HA 0.389 4.729 4.340 -0.000 0.000 0.280 219 Q C -0.127 175.902 176.000 0.049 0.000 1.033 219 Q CA 0.871 56.709 55.803 0.057 0.000 0.903 219 Q CB 0.453 29.217 28.738 0.043 0.000 1.195 219 Q HN 0.637 nan 8.270 nan 0.000 0.386 220 V N 0.000 119.950 119.914 0.060 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 220 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556