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 2okw_1_E DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKQHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQCA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.651 176.870 -0.365 0.000 1.165 7 L CA 0.000 54.632 54.840 -0.347 0.000 0.813 7 L CB 0.000 41.756 42.059 -0.505 0.000 0.961 8 F N 0.541 120.526 119.950 0.058 0.000 2.908 8 F HA 0.180 4.705 4.527 -0.005 0.000 0.328 8 F C 1.813 177.679 175.800 0.109 0.000 1.211 8 F CA 0.408 58.474 58.000 0.109 0.000 1.291 8 F CB 0.283 39.315 39.000 0.054 0.000 0.962 8 F HN -0.056 nan 8.300 nan 0.000 0.505 9 T N -3.109 111.559 114.554 0.189 0.000 2.985 9 T HA 0.321 4.668 4.350 -0.005 0.000 0.266 9 T C 1.204 176.002 174.700 0.163 0.000 1.076 9 T CA 0.849 63.039 62.100 0.150 0.000 1.135 9 T CB 0.043 68.962 68.868 0.085 0.000 0.890 9 T HN 0.296 nan 8.240 nan 0.000 0.480 10 G N 0.519 109.419 108.800 0.167 0.000 3.195 10 G HA2 0.553 4.510 3.960 -0.005 0.000 0.217 10 G HA3 0.553 4.510 3.960 -0.005 0.000 0.217 10 G C -1.172 173.845 174.900 0.195 0.000 1.166 10 G CA -0.583 44.618 45.100 0.168 0.000 0.812 10 G HN 0.209 nan 8.290 nan 0.000 0.617 11 V N 0.352 120.348 119.914 0.136 0.000 2.555 11 V HA 0.434 4.551 4.120 -0.005 0.000 0.286 11 V C -0.136 176.031 176.094 0.122 0.000 1.044 11 V CA -0.180 62.186 62.300 0.111 0.000 1.026 11 V CB 1.044 32.888 31.823 0.036 0.000 0.981 11 V HN 0.386 nan 8.190 nan 0.000 0.480 12 V N 7.244 127.253 119.914 0.158 0.000 2.531 12 V HA 0.413 4.530 4.120 -0.005 0.000 0.301 12 V C -2.250 173.883 176.094 0.065 0.000 1.034 12 V CA -1.742 60.667 62.300 0.181 0.000 0.865 12 V CB 2.245 34.300 31.823 0.386 0.000 0.995 12 V HN 0.747 nan 8.190 nan 0.000 0.424 13 P HA 0.389 nan 4.420 nan 0.000 0.271 13 P C -0.906 176.369 177.300 -0.042 0.000 1.218 13 P CA 0.017 63.099 63.100 -0.029 0.000 0.780 13 P CB 1.414 33.106 31.700 -0.013 0.000 0.901 14 I N 2.103 122.612 120.570 -0.101 0.000 2.608 14 I HA 0.417 4.584 4.170 -0.005 0.000 0.295 14 I C -0.343 175.722 176.117 -0.087 0.000 1.049 14 I CA -1.111 60.132 61.300 -0.095 0.000 1.063 14 I CB 2.175 40.077 38.000 -0.163 0.000 1.248 14 I HN 0.187 nan 8.210 nan 0.000 0.424 15 L N 6.856 128.050 121.223 -0.049 0.000 2.408 15 L HA 0.740 5.077 4.340 -0.005 0.000 0.268 15 L C -1.370 175.509 176.870 0.015 0.000 0.986 15 L CA -0.466 54.356 54.840 -0.031 0.000 0.820 15 L CB 1.999 44.047 42.059 -0.018 0.000 1.303 15 L HN 0.317 nan 8.230 nan 0.000 0.411 16 V N 3.911 123.857 119.914 0.054 0.000 2.638 16 V HA 0.661 4.778 4.120 -0.005 0.000 0.306 16 V C -0.932 175.249 176.094 0.145 0.000 1.052 16 V CA -0.590 61.797 62.300 0.144 0.000 0.885 16 V CB 1.836 33.860 31.823 0.336 0.000 0.999 16 V HN 0.698 nan 8.190 nan 0.000 0.424 17 E N 4.370 124.635 120.200 0.109 0.000 2.218 17 E HA 0.539 4.886 4.350 -0.005 0.000 0.263 17 E C -1.287 175.350 176.600 0.062 0.000 0.879 17 E CA -0.366 56.084 56.400 0.083 0.000 0.762 17 E CB 2.950 32.677 29.700 0.046 0.000 1.166 17 E HN 0.640 nan 8.360 nan 0.000 0.415 18 L N 2.879 124.134 121.223 0.053 0.000 2.376 18 L HA 0.463 4.800 4.340 -0.005 0.000 0.275 18 L C -1.200 175.599 176.870 -0.118 0.000 0.987 18 L CA -0.554 54.276 54.840 -0.017 0.000 0.828 18 L CB 1.312 43.378 42.059 0.011 0.000 1.249 18 L HN 0.225 nan 8.230 nan 0.000 0.409 19 D N 4.322 124.616 120.400 -0.176 0.000 2.303 19 D HA 0.570 5.207 4.640 -0.005 0.000 0.236 19 D C -0.189 175.851 176.300 -0.433 0.000 1.068 19 D CA 0.039 53.877 54.000 -0.269 0.000 0.830 19 D CB 2.246 42.950 40.800 -0.159 0.000 1.109 19 D HN 0.727 nan 8.370 nan 0.000 0.496 20 G N 0.754 109.053 108.800 -0.836 0.000 2.630 20 G HA2 0.499 4.456 3.960 -0.005 0.000 0.296 20 G HA3 0.499 4.456 3.960 -0.005 0.000 0.296 20 G C -1.337 173.145 174.900 -0.695 0.000 1.285 20 G CA -0.444 44.063 45.100 -0.988 0.000 0.958 20 G HN 0.305 nan 8.290 nan 0.000 0.479 21 D N -0.041 120.186 120.400 -0.287 0.000 2.470 21 D HA 0.336 4.973 4.640 -0.005 0.000 0.233 21 D C -1.373 174.986 176.300 0.099 0.000 1.372 21 D CA -0.171 53.811 54.000 -0.031 0.000 0.994 21 D CB 1.912 42.686 40.800 -0.043 0.000 1.377 21 D HN 0.170 nan 8.370 nan 0.000 0.586 22 V N 4.262 124.306 119.914 0.217 0.000 2.409 22 V HA 0.310 4.427 4.120 -0.005 0.000 0.291 22 V C 0.465 176.702 176.094 0.239 0.000 1.020 22 V CA -0.751 61.660 62.300 0.183 0.000 0.848 22 V CB 1.296 33.139 31.823 0.034 0.000 0.990 22 V HN 0.658 nan 8.190 nan 0.000 0.430 23 N N 4.059 122.904 118.700 0.243 0.000 2.710 23 N HA -0.229 4.508 4.740 -0.005 0.000 0.249 23 N C 1.180 176.769 175.510 0.132 0.000 1.059 23 N CA 1.879 55.069 53.050 0.233 0.000 0.720 23 N CB -0.984 37.681 38.487 0.297 0.000 0.983 23 N HN 1.436 nan 8.380 nan 0.000 0.544 24 G N -2.196 106.645 108.800 0.069 0.000 2.268 24 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.240 24 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.240 24 G C -0.127 174.715 174.900 -0.096 0.000 1.010 24 G CA 0.335 45.404 45.100 -0.053 0.000 0.618 24 G HN 0.682 nan 8.290 nan 0.000 0.516 25 H N 2.057 121.157 119.070 0.050 0.000 3.086 25 H HA 0.497 5.050 4.556 -0.005 0.000 0.265 25 H C 0.617 176.028 175.328 0.138 0.000 1.092 25 H CA 0.385 56.471 56.048 0.065 0.000 1.487 25 H CB 0.522 30.300 29.762 0.027 0.000 1.514 25 H HN 0.305 nan 8.280 nan 0.000 0.497 26 K N 4.134 124.635 120.400 0.168 0.000 2.205 26 K HA 0.356 4.673 4.320 -0.005 0.000 0.279 26 K C -0.681 176.045 176.600 0.210 0.000 1.027 26 K CA -0.443 55.911 56.287 0.112 0.000 0.932 26 K CB 0.835 33.348 32.500 0.021 0.000 1.032 26 K HN 0.487 nan 8.250 nan 0.000 0.466 27 F N -1.996 117.933 119.950 -0.035 0.000 2.686 27 F HA 0.621 5.145 4.527 -0.005 0.000 0.311 27 F C -1.065 174.710 175.800 -0.043 0.000 1.128 27 F CA -0.975 56.998 58.000 -0.046 0.000 0.946 27 F CB 1.486 40.432 39.000 -0.089 0.000 1.336 27 F HN 0.233 nan 8.300 nan 0.000 0.457 28 S N 0.796 116.548 115.700 0.087 0.000 2.549 28 S HA 0.830 5.297 4.470 -0.005 0.000 0.280 28 S C -1.532 173.167 174.600 0.164 0.000 1.109 28 S CA -0.756 57.446 58.200 0.004 0.000 0.905 28 S CB 2.119 65.324 63.200 0.007 0.000 1.081 28 S HN 0.653 nan 8.310 nan 0.000 0.477 29 V N 2.045 122.051 119.914 0.153 0.000 2.638 29 V HA 0.623 4.740 4.120 -0.005 0.000 0.306 29 V C -0.582 175.665 176.094 0.254 0.000 1.052 29 V CA -0.568 61.896 62.300 0.273 0.000 0.885 29 V CB 2.086 34.110 31.823 0.336 0.000 0.999 29 V HN 0.866 nan 8.190 nan 0.000 0.424 30 S N 2.290 118.155 115.700 0.275 0.000 2.482 30 S HA 0.880 5.347 4.470 -0.005 0.000 0.303 30 S C 0.129 174.859 174.600 0.218 0.000 1.091 30 S CA -0.513 57.808 58.200 0.202 0.000 1.057 30 S CB 1.918 65.188 63.200 0.116 0.000 1.031 30 S HN 1.143 nan 8.310 nan 0.000 0.485 31 G N 1.406 110.280 108.800 0.124 0.000 2.620 31 G HA2 0.714 4.671 3.960 -0.005 0.000 0.301 31 G HA3 0.714 4.671 3.960 -0.005 0.000 0.301 31 G C -1.588 173.162 174.900 -0.250 0.000 1.347 31 G CA -0.622 44.345 45.100 -0.222 0.000 0.971 31 G HN 0.572 nan 8.290 nan 0.000 0.488 32 E N -0.518 119.469 120.200 -0.355 0.000 2.390 32 E HA 0.688 5.035 4.350 -0.005 0.000 0.277 32 E C -0.114 176.314 176.600 -0.287 0.000 0.939 32 E CA -0.678 55.575 56.400 -0.244 0.000 0.769 32 E CB 2.779 32.387 29.700 -0.153 0.000 1.251 32 E HN 0.987 nan 8.360 nan 0.000 0.450 33 G N 1.225 109.888 108.800 -0.229 0.000 2.392 33 G HA2 0.298 4.255 3.960 -0.005 0.000 0.260 33 G HA3 0.298 4.255 3.960 -0.005 0.000 0.260 33 G C -1.633 173.143 174.900 -0.207 0.000 1.226 33 G CA -0.492 44.471 45.100 -0.227 0.000 0.913 33 G HN 0.584 nan 8.290 nan 0.000 0.483 34 E N -1.320 118.736 120.200 -0.240 0.000 2.433 34 E HA 0.664 5.011 4.350 -0.005 0.000 0.278 34 E C -0.561 175.807 176.600 -0.386 0.000 0.976 34 E CA -0.862 55.389 56.400 -0.247 0.000 0.793 34 E CB 1.979 31.587 29.700 -0.154 0.000 1.311 34 E HN 1.330 nan 8.360 nan 0.000 0.460 35 G N 0.381 108.889 108.800 -0.486 0.000 2.620 35 G HA2 0.449 4.406 3.960 -0.005 0.000 0.301 35 G HA3 0.449 4.406 3.960 -0.005 0.000 0.301 35 G C -1.692 173.164 174.900 -0.073 0.000 1.347 35 G CA -0.484 44.199 45.100 -0.694 0.000 0.971 35 G HN 0.433 nan 8.290 nan 0.000 0.488 36 D N 1.305 121.780 120.400 0.125 0.000 2.346 36 D HA 0.426 5.063 4.640 -0.005 0.000 0.255 36 D C 1.157 177.715 176.300 0.429 0.000 1.276 36 D CA -0.116 54.074 54.000 0.315 0.000 0.941 36 D CB 1.491 42.410 40.800 0.199 0.000 1.199 36 D HN 0.381 nan 8.370 nan 0.000 0.537 37 A N 2.424 125.562 122.820 0.531 0.000 2.024 37 A HA -0.139 4.178 4.320 -0.005 0.000 0.220 37 A C 1.969 179.718 177.584 0.275 0.000 1.164 37 A CA 1.585 53.848 52.037 0.377 0.000 0.643 37 A CB -0.264 18.891 19.000 0.258 0.000 0.806 37 A HN 0.540 nan 8.150 nan 0.000 0.451 38 T N -1.459 113.269 114.554 0.290 0.000 2.788 38 T HA -0.136 4.211 4.350 -0.005 0.000 0.268 38 T C 1.297 176.041 174.700 0.073 0.000 1.044 38 T CA 1.764 63.957 62.100 0.156 0.000 1.139 38 T CB -0.356 68.594 68.868 0.136 0.000 0.867 38 T HN 0.650 nan 8.240 nan 0.000 0.454 39 Y N 0.052 120.440 120.300 0.145 0.000 2.449 39 Y HA 0.396 4.943 4.550 -0.005 0.000 0.254 39 Y C 1.840 177.852 175.900 0.187 0.000 1.140 39 Y CA -0.393 57.797 58.100 0.150 0.000 1.272 39 Y CB -0.023 38.537 38.460 0.167 0.000 1.114 39 Y HN 0.260 nan 8.280 nan 0.000 0.525 40 G N 1.352 110.346 108.800 0.324 0.000 2.221 40 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.265 40 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.265 40 G C 0.142 175.201 174.900 0.266 0.000 1.041 40 G CA 0.472 45.728 45.100 0.260 0.000 0.807 40 G HN 0.353 nan 8.290 nan 0.000 0.502 41 K N -0.310 120.230 120.400 0.233 0.000 2.221 41 K HA 0.771 5.088 4.320 -0.005 0.000 0.258 41 K C -0.121 176.385 176.600 -0.156 0.000 0.944 41 K CA -0.985 55.302 56.287 0.000 0.000 0.823 41 K CB 0.790 33.328 32.500 0.063 0.000 1.113 41 K HN 0.148 nan 8.250 nan 0.000 0.431 42 L N 3.012 124.052 121.223 -0.306 0.000 2.365 42 L HA 0.463 4.800 4.340 -0.005 0.000 0.273 42 L C -0.664 176.012 176.870 -0.323 0.000 1.000 42 L CA -0.848 53.801 54.840 -0.317 0.000 0.819 42 L CB 2.278 44.189 42.059 -0.246 0.000 1.284 42 L HN 0.793 nan 8.230 nan 0.000 0.418 43 T N 1.489 115.870 114.554 -0.288 0.000 2.930 43 T HA 0.749 5.096 4.350 -0.005 0.000 0.313 43 T C -0.726 173.828 174.700 -0.244 0.000 1.019 43 T CA -0.569 61.385 62.100 -0.243 0.000 1.004 43 T CB 0.751 69.492 68.868 -0.211 0.000 0.987 43 T HN 0.318 nan 8.240 nan 0.000 0.456 44 L N 1.698 122.777 121.223 -0.240 0.000 2.327 44 L HA 0.737 5.074 4.340 -0.005 0.000 0.258 44 L C -0.516 176.131 176.870 -0.371 0.000 1.024 44 L CA -1.161 53.460 54.840 -0.366 0.000 0.825 44 L CB 2.782 44.547 42.059 -0.489 0.000 1.386 44 L HN 0.572 nan 8.230 nan 0.000 0.417 45 K N 1.251 121.342 120.400 -0.516 0.000 2.507 45 K HA 0.591 4.908 4.320 -0.005 0.000 0.252 45 K C -1.928 174.369 176.600 -0.505 0.000 0.943 45 K CA -0.408 55.671 56.287 -0.346 0.000 0.808 45 K CB 1.352 33.734 32.500 -0.196 0.000 1.142 45 K HN 0.308 nan 8.250 nan 0.000 0.426 46 F N 4.297 124.195 119.950 -0.087 0.000 2.480 46 F HA 0.511 5.036 4.527 -0.004 0.000 0.329 46 F C 0.119 175.929 175.800 0.017 0.000 1.091 46 F CA -0.967 57.023 58.000 -0.017 0.000 0.972 46 F CB 1.295 40.306 39.000 0.019 0.000 1.150 46 F HN 0.184 nan 8.300 nan 0.000 0.467 47 I N 2.137 122.920 120.570 0.355 0.000 2.465 47 I HA 0.151 4.318 4.170 -0.005 0.000 0.291 47 I C -0.583 175.822 176.117 0.480 0.000 1.014 47 I CA -0.890 60.621 61.300 0.352 0.000 1.093 47 I CB 1.553 39.663 38.000 0.184 0.000 1.267 47 I HN 0.604 nan 8.210 nan 0.000 0.431 48 C N 6.448 126.072 119.300 0.539 0.000 2.252 48 C HA 0.215 4.672 4.460 -0.005 0.000 0.342 48 C C 1.915 177.048 174.990 0.237 0.000 1.110 48 C CA -0.045 59.194 59.018 0.367 0.000 1.581 48 C CB -1.285 26.607 27.740 0.253 0.000 2.087 48 C HN 0.980 nan 8.230 nan 0.000 0.500 49 T N 1.008 115.680 114.554 0.197 0.000 3.007 49 T HA -0.137 4.210 4.350 -0.005 0.000 0.270 49 T C 1.324 176.086 174.700 0.104 0.000 1.107 49 T CA 1.777 63.956 62.100 0.132 0.000 1.118 49 T CB -0.471 68.461 68.868 0.106 0.000 0.889 49 T HN 0.844 nan 8.240 nan 0.000 0.506 50 T N -2.420 112.204 114.554 0.116 0.000 3.107 50 T HA 0.596 4.943 4.350 -0.005 0.000 0.249 50 T C 1.355 176.104 174.700 0.080 0.000 1.096 50 T CA 0.206 62.362 62.100 0.092 0.000 1.012 50 T CB 0.064 68.996 68.868 0.108 0.000 0.977 50 T HN 0.854 nan 8.240 nan 0.000 0.527 51 G N 1.392 110.244 108.800 0.087 0.000 2.246 51 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.196 51 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.196 51 G C -1.434 173.502 174.900 0.060 0.000 1.180 51 G CA -0.932 44.207 45.100 0.066 0.000 1.291 51 G HN 0.420 nan 8.290 nan 0.000 0.508 52 K N 0.488 120.899 120.400 0.019 0.000 2.234 52 K HA 0.549 4.866 4.320 -0.005 0.000 0.282 52 K C -0.426 176.110 176.600 -0.107 0.000 1.039 52 K CA -0.607 55.664 56.287 -0.027 0.000 0.928 52 K CB 1.994 34.462 32.500 -0.054 0.000 1.039 52 K HN 0.381 nan 8.250 nan 0.000 0.470 53 L N 6.554 127.652 121.223 -0.208 0.000 2.418 53 L HA 0.095 4.432 4.340 -0.005 0.000 0.274 53 L C -1.548 175.084 176.870 -0.396 0.000 1.135 53 L CA -1.208 53.345 54.840 -0.478 0.000 0.870 53 L CB 0.654 42.189 42.059 -0.875 0.000 1.154 53 L HN 0.555 nan 8.230 nan 0.000 0.462 54 P HA -0.038 nan 4.420 nan 0.000 0.237 54 P C -0.209 176.779 177.300 -0.519 0.000 1.178 54 P CA 0.640 63.504 63.100 -0.392 0.000 0.766 54 P CB 0.017 31.469 31.700 -0.413 0.000 0.876 55 V N -5.467 114.064 119.914 -0.638 0.000 3.141 55 V HA 0.697 4.814 4.120 -0.005 0.000 0.312 55 V C -3.206 172.596 176.094 -0.485 0.000 1.157 55 V CA -3.393 58.498 62.300 -0.682 0.000 1.041 55 V CB 1.352 32.809 31.823 -0.610 0.000 1.071 55 V HN -0.357 nan 8.190 nan 0.000 0.441 56 P HA 0.201 nan 4.420 nan 0.000 0.271 56 P C -0.189 177.061 177.300 -0.083 0.000 1.220 56 P CA 0.263 63.291 63.100 -0.120 0.000 0.768 56 P CB 0.409 32.030 31.700 -0.132 0.000 0.848 57 W N 4.739 126.078 121.300 0.066 0.000 2.321 57 W HA -0.146 4.511 4.660 -0.005 0.000 0.306 57 W C -0.650 175.904 176.519 0.058 0.000 1.217 57 W CA 1.512 58.900 57.345 0.070 0.000 1.257 57 W CB -2.348 27.233 29.460 0.201 0.000 1.145 57 W HN 0.557 nan 8.180 nan 0.000 0.509 58 P HA -0.210 nan 4.420 nan 0.000 0.217 58 P C 1.589 179.067 177.300 0.297 0.000 1.148 58 P CA 2.830 66.108 63.100 0.296 0.000 0.828 58 P CB -0.529 31.293 31.700 0.204 0.000 0.783 59 T N -4.122 110.484 114.554 0.086 0.000 3.113 59 T HA 0.008 4.355 4.350 -0.005 0.000 0.263 59 T C 1.439 176.405 174.700 0.442 0.000 1.143 59 T CA 0.727 62.962 62.100 0.225 0.000 1.090 59 T CB -0.862 68.023 68.868 0.030 0.000 0.922 59 T HN 0.075 nan 8.240 nan 0.000 0.521 60 L N 0.155 121.541 121.223 0.272 0.000 2.590 60 L HA 0.239 4.576 4.340 -0.005 0.000 0.227 60 L C 2.471 179.424 176.870 0.139 0.000 1.099 60 L CA -0.092 54.860 54.840 0.187 0.000 0.872 60 L CB -0.073 42.017 42.059 0.050 0.000 1.088 60 L HN 0.114 nan 8.230 nan 0.000 0.479 61 V N 0.727 120.741 119.914 0.167 0.000 2.231 61 V HA -0.368 3.749 4.120 -0.005 0.000 0.250 61 V C 2.799 178.917 176.094 0.039 0.000 1.058 61 V CA 2.860 65.163 62.300 0.007 0.000 1.022 61 V CB -1.125 30.601 31.823 -0.162 0.000 0.640 61 V HN 0.678 nan 8.190 nan 0.000 0.445 62 T N -2.967 111.706 114.554 0.199 0.000 2.833 62 T HA -0.224 4.123 4.350 -0.005 0.000 0.269 62 T C 1.730 176.564 174.700 0.223 0.000 1.054 62 T CA 2.075 64.317 62.100 0.235 0.000 1.135 62 T CB -0.734 68.387 68.868 0.422 0.000 0.869 62 T HN 0.492 nan 8.240 nan 0.000 0.466 63 T N 2.065 116.748 114.554 0.215 0.000 2.770 63 T HA 0.234 4.581 4.350 -0.005 0.000 0.263 63 T C 1.034 175.793 174.700 0.098 0.000 1.039 63 T CA 0.500 62.697 62.100 0.160 0.000 1.142 63 T CB -0.442 68.502 68.868 0.126 0.000 0.868 63 T HN 0.309 nan 8.240 nan 0.000 0.435 69 Q N 0.407 120.138 119.800 -0.116 0.000 2.561 69 Q HA -0.073 4.264 4.340 -0.005 0.000 0.217 69 Q C 1.950 177.642 176.000 -0.513 0.000 0.980 69 Q CA 1.606 57.099 55.803 -0.517 0.000 0.927 69 Q CB -0.135 27.859 28.738 -1.239 0.000 0.980 69 Q HN 1.124 nan 8.270 nan 0.000 0.525 70 C N -2.001 117.175 119.300 -0.205 0.000 2.522 70 C HA 0.095 4.552 4.460 -0.005 0.000 0.271 70 C C 1.450 176.070 174.990 -0.616 0.000 1.425 70 C CA -0.471 58.359 59.018 -0.314 0.000 1.751 70 C CB -1.246 26.316 27.740 -0.296 0.000 1.775 70 C HN 0.256 nan 8.230 nan 0.000 0.557 71 F N 1.942 121.827 119.950 -0.108 0.000 2.727 71 F HA 0.232 4.756 4.527 -0.005 0.000 0.302 71 F C 1.473 177.277 175.800 0.007 0.000 1.097 71 F CA -0.071 57.918 58.000 -0.018 0.000 1.330 71 F CB -0.303 38.729 39.000 0.053 0.000 1.084 71 F HN 0.025 nan 8.300 nan 0.000 0.578 72 S N 0.933 116.697 115.700 0.107 0.000 2.572 72 S HA 0.110 4.577 4.470 -0.005 0.000 0.279 72 S C 0.470 175.163 174.600 0.155 0.000 1.341 72 S CA -0.597 57.666 58.200 0.105 0.000 1.043 72 S CB 0.638 63.876 63.200 0.063 0.000 0.887 72 S HN 0.258 nan 8.310 nan 0.000 0.516 73 R N 2.001 122.556 120.500 0.092 0.000 2.210 73 R HA 0.171 4.508 4.340 -0.005 0.000 0.338 73 R C -1.575 174.732 176.300 0.011 0.000 1.062 73 R CA -0.172 55.982 56.100 0.091 0.000 0.902 73 R CB 0.079 30.420 30.300 0.069 0.000 1.050 73 R HN 0.580 nan 8.270 nan 0.000 0.461 74 Y N 6.334 126.618 120.300 -0.027 0.000 2.367 74 Y HA 0.298 4.845 4.550 -0.005 0.000 0.342 74 Y C -1.778 174.065 175.900 -0.094 0.000 0.979 74 Y CA -2.276 55.785 58.100 -0.065 0.000 1.161 74 Y CB 1.414 39.837 38.460 -0.062 0.000 1.155 74 Y HN 0.600 nan 8.280 nan 0.000 0.503 75 P HA -0.093 nan 4.420 nan 0.000 0.268 75 P C 0.783 178.031 177.300 -0.088 0.000 1.208 75 P CA 0.129 63.178 63.100 -0.085 0.000 0.777 75 P CB 0.844 32.443 31.700 -0.169 0.000 0.875 76 D N 1.035 121.445 120.400 0.018 0.000 2.158 76 D HA -0.208 4.429 4.640 -0.005 0.000 0.197 76 D C 1.253 177.567 176.300 0.024 0.000 0.995 76 D CA 1.233 55.251 54.000 0.031 0.000 0.846 76 D CB -0.039 40.797 40.800 0.061 0.000 0.941 76 D HN 0.588 nan 8.370 nan 0.000 0.456 77 H N -1.051 118.035 119.070 0.027 0.000 2.553 77 H HA 0.080 4.633 4.556 -0.005 0.000 0.269 77 H C 1.098 176.463 175.328 0.062 0.000 1.011 77 H CA 0.223 56.289 56.048 0.030 0.000 1.150 77 H CB -0.258 29.521 29.762 0.028 0.000 1.339 77 H HN 0.234 nan 8.280 nan 0.000 0.604 78 M N 0.038 119.495 119.600 -0.238 0.000 2.327 78 M HA 0.130 4.607 4.480 -0.005 0.000 0.365 78 M C 1.079 177.377 176.300 -0.003 0.000 0.992 78 M CA -0.282 54.989 55.300 -0.047 0.000 0.985 78 M CB 0.871 33.399 32.600 -0.121 0.000 1.673 78 M HN -0.118 nan 8.290 nan 0.000 0.586 79 K N 1.211 121.568 120.400 -0.071 0.000 2.074 79 K HA -0.163 4.154 4.320 -0.005 0.000 0.209 79 K C 1.371 177.839 176.600 -0.221 0.000 1.048 79 K CA 1.582 57.802 56.287 -0.113 0.000 0.926 79 K CB -0.351 32.099 32.500 -0.084 0.000 0.713 79 K HN 0.562 nan 8.250 nan 0.000 0.444 80 Q N -0.113 119.505 119.800 -0.303 0.000 2.541 80 Q HA -0.104 4.233 4.340 -0.005 0.000 0.215 80 Q C 0.721 176.433 176.000 -0.479 0.000 0.977 80 Q CA 0.637 56.206 55.803 -0.391 0.000 0.934 80 Q CB -0.005 28.473 28.738 -0.434 0.000 0.988 80 Q HN 0.458 nan 8.270 nan 0.000 0.521 81 H N -0.958 118.014 119.070 -0.164 0.000 2.672 81 H HA 0.096 4.650 4.556 -0.004 0.000 0.277 81 H C -0.146 174.992 175.328 -0.315 0.000 1.074 81 H CA -0.069 55.860 56.048 -0.198 0.000 1.173 81 H CB 0.568 30.153 29.762 -0.295 0.000 1.558 81 H HN 0.093 nan 8.280 nan 0.000 0.539 82 D N 1.190 121.288 120.400 -0.502 0.000 2.558 82 D HA -0.064 4.573 4.640 -0.005 0.000 0.221 82 D C 1.126 177.176 176.300 -0.418 0.000 1.143 82 D CA -0.439 52.998 54.000 -0.937 0.000 1.010 82 D CB -0.593 39.590 40.800 -1.029 0.000 1.068 82 D HN 0.126 nan 8.370 nan 0.000 0.511 83 F N 2.458 122.149 119.950 -0.431 0.000 2.161 83 F HA -0.193 4.332 4.527 -0.004 0.000 0.300 83 F C 1.194 176.774 175.800 -0.366 0.000 1.089 83 F CA 1.340 59.099 58.000 -0.400 0.000 1.282 83 F CB -0.212 38.490 39.000 -0.496 0.000 1.010 83 F HN 0.142 nan 8.300 nan 0.000 0.485 84 F N 1.143 121.001 119.950 -0.154 0.000 2.095 84 F HA -0.172 4.352 4.527 -0.006 0.000 0.298 84 F C 2.390 178.096 175.800 -0.157 0.000 1.104 84 F CA 1.878 59.795 58.000 -0.138 0.000 1.232 84 F CB -1.006 38.001 39.000 0.012 0.000 0.987 84 F HN -0.101 nan 8.300 nan 0.000 0.475 85 K N -0.002 120.324 120.400 -0.124 0.000 2.116 85 K HA -0.072 4.245 4.320 -0.005 0.000 0.203 85 K C 2.275 178.829 176.600 -0.077 0.000 1.052 85 K CA 1.300 57.489 56.287 -0.164 0.000 0.952 85 K CB -0.371 31.938 32.500 -0.317 0.000 0.729 85 K HN 0.294 nan 8.250 nan 0.000 0.446 86 S N 1.042 116.626 115.700 -0.194 0.000 2.419 86 S HA -0.099 4.368 4.470 -0.005 0.000 0.233 86 S C 2.103 176.598 174.600 -0.175 0.000 1.016 86 S CA 0.997 59.093 58.200 -0.173 0.000 0.974 86 S CB -0.161 62.914 63.200 -0.207 0.000 0.786 86 S HN 0.265 nan 8.310 nan 0.000 0.492 87 A N 0.980 123.638 122.820 -0.270 0.000 2.169 87 A HA 0.388 4.705 4.320 -0.005 0.000 0.212 87 A C 1.084 178.670 177.584 0.002 0.000 1.153 87 A CA 0.233 52.155 52.037 -0.192 0.000 0.756 87 A CB -0.332 18.472 19.000 -0.326 0.000 0.813 87 A HN 0.482 nan 8.150 nan 0.000 0.471 88 M N -0.028 119.618 119.600 0.076 0.000 2.247 88 M HA 0.215 4.692 4.480 -0.005 0.000 0.326 88 M C -1.465 174.890 176.300 0.091 0.000 1.134 88 M CA -2.236 53.172 55.300 0.179 0.000 1.136 88 M CB 0.046 32.899 32.600 0.423 0.000 1.454 88 M HN 0.004 nan 8.290 nan 0.000 0.467 89 P HA 0.027 nan 4.420 nan 0.000 0.240 89 P C 0.495 177.881 177.300 0.145 0.000 1.190 89 P CA 0.858 64.050 63.100 0.154 0.000 0.781 89 P CB 0.188 31.846 31.700 -0.070 0.000 0.931 90 E N 0.318 120.561 120.200 0.072 0.000 2.267 90 E HA 0.055 4.402 4.350 -0.005 0.000 0.197 90 E C 1.212 177.843 176.600 0.051 0.000 0.998 90 E CA 0.673 57.106 56.400 0.056 0.000 0.830 90 E CB -0.422 29.302 29.700 0.040 0.000 0.751 90 E HN 0.315 nan 8.360 nan 0.000 0.491 91 G N 0.247 109.077 108.800 0.049 0.000 2.681 91 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.220 91 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.220 91 G C -0.810 174.123 174.900 0.056 0.000 1.353 91 G CA -0.235 44.840 45.100 -0.042 0.000 0.872 91 G HN 0.257 nan 8.290 nan 0.000 0.557 92 Y N -3.729 116.636 120.300 0.108 0.000 2.625 92 Y HA 0.741 5.289 4.550 -0.005 0.000 0.338 92 Y C -0.290 175.706 175.900 0.160 0.000 1.123 92 Y CA -1.554 56.638 58.100 0.153 0.000 1.046 92 Y CB 0.993 39.595 38.460 0.237 0.000 1.299 92 Y HN 0.793 nan 8.280 nan 0.000 0.464 93 V N 2.613 122.779 119.914 0.420 0.000 2.394 93 V HA 0.386 4.503 4.120 -0.005 0.000 0.282 93 V C -0.555 175.754 176.094 0.358 0.000 1.031 93 V CA -0.500 61.979 62.300 0.299 0.000 0.881 93 V CB 1.209 33.148 31.823 0.194 0.000 0.982 93 V HN 0.823 nan 8.190 nan 0.000 0.451 94 Q N 4.077 124.081 119.800 0.340 0.000 2.341 94 Q HA 0.485 4.822 4.340 -0.005 0.000 0.268 94 Q C -0.891 175.236 176.000 0.210 0.000 1.013 94 Q CA -0.468 55.520 55.803 0.308 0.000 0.798 94 Q CB 1.483 30.459 28.738 0.396 0.000 1.253 94 Q HN 0.795 nan 8.270 nan 0.000 0.457 95 E N 3.531 123.836 120.200 0.174 0.000 2.222 95 E HA 0.568 4.915 4.350 -0.005 0.000 0.267 95 E C -0.954 175.730 176.600 0.140 0.000 0.884 95 E CA -0.797 55.685 56.400 0.136 0.000 0.764 95 E CB 2.196 31.961 29.700 0.108 0.000 1.169 95 E HN 0.446 nan 8.360 nan 0.000 0.413 96 R N 0.808 121.378 120.500 0.118 0.000 2.799 96 R HA 0.567 4.904 4.340 -0.005 0.000 0.270 96 R C -1.127 175.195 176.300 0.037 0.000 1.010 96 R CA -0.853 55.310 56.100 0.105 0.000 0.916 96 R CB 2.524 32.897 30.300 0.122 0.000 1.228 96 R HN 0.390 nan 8.270 nan 0.000 0.469 97 T N 1.985 116.535 114.554 -0.006 0.000 2.937 97 T HA 0.487 4.834 4.350 -0.005 0.000 0.297 97 T C -0.478 174.048 174.700 -0.291 0.000 0.991 97 T CA -0.507 61.487 62.100 -0.177 0.000 0.990 97 T CB 0.985 69.739 68.868 -0.190 0.000 0.991 97 T HN 0.317 nan 8.240 nan 0.000 0.440 98 I N 3.687 123.987 120.570 -0.449 0.000 2.382 98 I HA 0.410 4.577 4.170 -0.005 0.000 0.285 98 I C -0.961 174.762 176.117 -0.657 0.000 1.007 98 I CA -0.741 60.175 61.300 -0.639 0.000 1.142 98 I CB 0.963 38.517 38.000 -0.744 0.000 1.289 98 I HN 0.537 nan 8.210 nan 0.000 0.453 99 F N 6.057 125.790 119.950 -0.361 0.000 2.371 99 F HA 0.393 4.918 4.527 -0.003 0.000 0.363 99 F C -0.047 175.538 175.800 -0.359 0.000 1.122 99 F CA -0.443 57.407 58.000 -0.249 0.000 1.129 99 F CB 0.425 39.370 39.000 -0.092 0.000 1.173 99 F HN 0.229 nan 8.300 nan 0.000 0.489 100 F N 3.152 123.082 119.950 -0.034 0.000 2.421 100 F HA 0.232 4.756 4.527 -0.006 0.000 0.358 100 F C 0.770 176.558 175.800 -0.021 0.000 1.115 100 F CA -0.831 57.154 58.000 -0.026 0.000 1.160 100 F CB 0.694 39.672 39.000 -0.036 0.000 1.123 100 F HN 0.362 nan 8.300 nan 0.000 0.508 101 K N 3.863 124.341 120.400 0.131 0.000 2.524 101 K HA -0.115 4.202 4.320 -0.005 0.000 0.279 101 K C 0.347 176.985 176.600 0.064 0.000 0.993 101 K CA 0.510 56.840 56.287 0.072 0.000 1.030 101 K CB 0.197 32.727 32.500 0.049 0.000 0.891 101 K HN 0.757 nan 8.250 nan 0.000 0.488 102 D N 1.319 121.735 120.400 0.026 0.000 3.039 102 D HA -0.222 4.415 4.640 -0.005 0.000 0.222 102 D C -0.336 175.962 176.300 -0.004 0.000 1.179 102 D CA 1.378 55.384 54.000 0.010 0.000 0.880 102 D CB -0.398 40.413 40.800 0.018 0.000 1.115 102 D HN 0.672 nan 8.370 nan 0.000 0.416 103 D N -1.924 118.462 120.400 -0.024 0.000 2.895 103 D HA 0.514 5.151 4.640 -0.005 0.000 0.320 103 D C 0.690 176.782 176.300 -0.348 0.000 1.249 103 D CA 0.220 54.146 54.000 -0.122 0.000 0.997 103 D CB 0.848 41.627 40.800 -0.034 0.000 1.430 103 D HN -0.018 nan 8.370 nan 0.000 0.558 104 G N -0.671 107.537 108.800 -0.987 0.000 2.525 104 G HA2 0.436 4.393 3.960 -0.005 0.000 0.276 104 G HA3 0.436 4.393 3.960 -0.005 0.000 0.276 104 G C -0.346 173.936 174.900 -1.030 0.000 1.388 104 G CA -0.108 44.096 45.100 -1.494 0.000 1.050 104 G HN 0.673 nan 8.290 nan 0.000 0.520 105 N N -3.246 115.084 118.700 -0.616 0.000 2.416 105 N HA 0.475 5.212 4.740 -0.005 0.000 0.276 105 N C -1.900 173.768 175.510 0.263 0.000 1.261 105 N CA -0.858 52.107 53.050 -0.142 0.000 0.790 105 N CB 1.558 39.805 38.487 -0.400 0.000 1.554 105 N HN 0.330 nan 8.380 nan 0.000 0.481 106 Y N -0.188 120.201 120.300 0.148 0.000 2.360 106 Y HA 0.526 5.074 4.550 -0.003 0.000 0.337 106 Y C -0.055 175.815 175.900 -0.050 0.000 1.039 106 Y CA -1.086 57.098 58.100 0.139 0.000 1.109 106 Y CB 1.697 40.275 38.460 0.197 0.000 1.201 106 Y HN 0.604 nan 8.280 nan 0.000 0.458 107 K N 2.093 122.575 120.400 0.136 0.000 2.413 107 K HA 0.584 4.901 4.320 -0.005 0.000 0.257 107 K C -1.039 175.587 176.600 0.043 0.000 0.946 107 K CA -0.433 55.876 56.287 0.035 0.000 0.823 107 K CB 1.001 33.508 32.500 0.011 0.000 1.109 107 K HN 0.811 nan 8.250 nan 0.000 0.427 108 T N 0.859 115.441 114.554 0.046 0.000 2.893 108 T HA 0.528 4.875 4.350 -0.005 0.000 0.291 108 T C -0.829 173.907 174.700 0.060 0.000 1.028 108 T CA -1.008 61.119 62.100 0.044 0.000 0.995 108 T CB 1.686 70.591 68.868 0.061 0.000 1.051 108 T HN 0.633 nan 8.240 nan 0.000 0.470 109 R N 1.088 121.620 120.500 0.053 0.000 2.538 109 R HA 0.720 5.057 4.340 -0.005 0.000 0.292 109 R C -1.540 174.803 176.300 0.072 0.000 1.008 109 R CA -0.586 55.556 56.100 0.070 0.000 0.896 109 R CB 1.514 31.847 30.300 0.055 0.000 1.187 109 R HN 1.041 nan 8.270 nan 0.000 0.440 110 A N 3.382 126.264 122.820 0.104 0.000 2.469 110 A HA 0.570 4.887 4.320 -0.005 0.000 0.299 110 A C -1.309 176.342 177.584 0.112 0.000 1.098 110 A CA -0.764 51.333 52.037 0.100 0.000 0.737 110 A CB 1.891 20.963 19.000 0.120 0.000 1.312 110 A HN 0.743 nan 8.150 nan 0.000 0.414 111 E N 0.722 120.965 120.200 0.072 0.000 2.191 111 E HA 0.486 4.833 4.350 -0.005 0.000 0.263 111 E C -1.492 175.097 176.600 -0.018 0.000 0.881 111 E CA -0.587 55.840 56.400 0.046 0.000 0.757 111 E CB 2.182 31.902 29.700 0.034 0.000 1.147 111 E HN 0.331 nan 8.360 nan 0.000 0.414 112 V N 4.592 124.430 119.914 -0.127 0.000 2.357 112 V HA 0.405 4.522 4.120 -0.005 0.000 0.284 112 V C -0.138 175.756 176.094 -0.332 0.000 1.018 112 V CA -0.476 61.654 62.300 -0.284 0.000 0.841 112 V CB 0.826 32.325 31.823 -0.540 0.000 0.991 112 V HN 0.662 nan 8.190 nan 0.000 0.437 113 K N 3.330 123.612 120.400 -0.197 0.000 2.615 113 K HA 0.597 4.914 4.320 -0.005 0.000 0.291 113 K C -1.533 175.007 176.600 -0.100 0.000 1.017 113 K CA -0.947 55.275 56.287 -0.108 0.000 0.882 113 K CB 1.438 33.924 32.500 -0.023 0.000 1.522 113 K HN 0.179 nan 8.250 nan 0.000 0.412 114 F N 1.370 121.291 119.950 -0.049 0.000 2.412 114 F HA 0.242 4.766 4.527 -0.005 0.000 0.348 114 F C 0.061 175.842 175.800 -0.032 0.000 1.102 114 F CA 0.318 58.290 58.000 -0.046 0.000 1.196 114 F CB 1.352 40.307 39.000 -0.075 0.000 1.144 114 F HN 0.470 nan 8.300 nan 0.000 0.541 115 E N 2.405 122.698 120.200 0.156 0.000 2.518 115 E HA 0.446 4.793 4.350 -0.005 0.000 0.240 115 E C 0.400 177.060 176.600 0.100 0.000 0.996 115 E CA -0.214 56.240 56.400 0.090 0.000 0.768 115 E CB 1.068 30.793 29.700 0.041 0.000 1.329 115 E HN 0.862 nan 8.360 nan 0.000 0.408 116 G N 3.283 112.140 108.800 0.095 0.000 2.514 116 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.265 116 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.265 116 G C 0.255 175.222 174.900 0.111 0.000 1.150 116 G CA 0.221 45.361 45.100 0.066 0.000 0.959 116 G HN 0.546 nan 8.290 nan 0.000 0.556 117 D N 1.177 121.635 120.400 0.096 0.000 2.340 117 D HA 0.330 4.967 4.640 -0.005 0.000 0.220 117 D C 0.943 177.377 176.300 0.223 0.000 1.039 117 D CA 1.223 55.297 54.000 0.124 0.000 0.866 117 D CB 0.308 41.141 40.800 0.056 0.000 0.913 117 D HN 0.437 nan 8.370 nan 0.000 0.523 118 T N 1.196 115.857 114.554 0.179 0.000 2.824 118 T HA 0.261 4.608 4.350 -0.005 0.000 0.280 118 T C -0.298 174.350 174.700 -0.086 0.000 0.995 118 T CA -0.759 61.383 62.100 0.070 0.000 1.009 118 T CB 1.777 70.657 68.868 0.020 0.000 0.955 118 T HN -0.079 nan 8.240 nan 0.000 0.452 119 L N 5.274 126.327 121.223 -0.283 0.000 2.278 119 L HA 0.461 4.798 4.340 -0.005 0.000 0.287 119 L C -0.897 175.864 176.870 -0.183 0.000 1.072 119 L CA -0.167 54.361 54.840 -0.521 0.000 0.819 119 L CB 0.110 41.935 42.059 -0.390 0.000 1.176 119 L HN 0.411 nan 8.230 nan 0.000 0.435 120 V N 5.279 125.099 119.914 -0.158 0.000 2.459 120 V HA 0.383 4.500 4.120 -0.005 0.000 0.295 120 V C 0.044 176.113 176.094 -0.042 0.000 1.029 120 V CA -0.880 61.383 62.300 -0.062 0.000 0.874 120 V CB 1.718 33.520 31.823 -0.035 0.000 0.985 120 V HN 0.776 nan 8.190 nan 0.000 0.438 121 N N 4.266 122.972 118.700 0.010 0.000 2.511 121 N HA 0.359 5.096 4.740 -0.005 0.000 0.249 121 N C -0.563 174.977 175.510 0.050 0.000 0.971 121 N CA -0.488 52.584 53.050 0.037 0.000 0.938 121 N CB 0.866 39.405 38.487 0.086 0.000 1.131 121 N HN 0.604 nan 8.380 nan 0.000 0.505 122 R N 3.582 124.103 120.500 0.035 0.000 2.265 122 R HA 0.507 4.844 4.340 -0.005 0.000 0.328 122 R C -0.399 175.923 176.300 0.036 0.000 0.969 122 R CA -0.533 55.586 56.100 0.033 0.000 0.832 122 R CB 0.911 31.223 30.300 0.020 0.000 1.139 122 R HN 0.506 nan 8.270 nan 0.000 0.457 123 I N 0.784 121.372 120.570 0.030 0.000 2.693 123 I HA 0.337 4.504 4.170 -0.005 0.000 0.303 123 I C -0.120 175.985 176.117 -0.021 0.000 1.025 123 I CA -0.732 60.580 61.300 0.020 0.000 1.086 123 I CB 2.093 40.110 38.000 0.028 0.000 1.268 123 I HN 0.496 nan 8.210 nan 0.000 0.440 124 E N 5.910 126.095 120.200 -0.025 0.000 2.199 124 E HA 0.630 4.977 4.350 -0.005 0.000 0.265 124 E C -1.929 174.630 176.600 -0.069 0.000 0.882 124 E CA -0.720 55.645 56.400 -0.058 0.000 0.759 124 E CB 2.305 31.986 29.700 -0.031 0.000 1.148 124 E HN 0.645 nan 8.360 nan 0.000 0.412 125 L N 3.902 125.045 121.223 -0.133 0.000 2.408 125 L HA 0.631 4.968 4.340 -0.005 0.000 0.268 125 L C -1.620 175.174 176.870 -0.127 0.000 0.986 125 L CA -0.716 54.041 54.840 -0.138 0.000 0.820 125 L CB 1.588 43.516 42.059 -0.218 0.000 1.303 125 L HN 0.387 nan 8.230 nan 0.000 0.411 126 K N 3.068 123.443 120.400 -0.042 0.000 2.507 126 K HA 0.747 5.064 4.320 -0.005 0.000 0.252 126 K C -0.886 175.799 176.600 0.143 0.000 0.943 126 K CA -0.314 55.987 56.287 0.023 0.000 0.808 126 K CB 2.067 34.584 32.500 0.028 0.000 1.142 126 K HN 0.672 nan 8.250 nan 0.000 0.426 127 G N 4.648 113.579 108.800 0.220 0.000 2.530 127 G HA2 0.692 4.649 3.960 -0.005 0.000 0.316 127 G HA3 0.692 4.649 3.960 -0.005 0.000 0.316 127 G C -0.800 174.357 174.900 0.428 0.000 1.298 127 G CA -0.787 44.611 45.100 0.496 0.000 0.948 127 G HN 0.702 nan 8.290 nan 0.000 0.486 128 I N -1.317 119.498 120.570 0.409 0.000 3.074 128 I HA 0.628 4.795 4.170 -0.005 0.000 0.310 128 I C -0.614 175.578 176.117 0.124 0.000 1.153 128 I CA -1.068 60.381 61.300 0.248 0.000 0.993 128 I CB 2.633 40.708 38.000 0.125 0.000 1.237 128 I HN 0.442 nan 8.210 nan 0.000 0.443 129 D N 1.302 121.760 120.400 0.097 0.000 2.837 129 D HA -0.207 4.430 4.640 -0.005 0.000 0.230 129 D C -0.654 175.595 176.300 -0.084 0.000 1.152 129 D CA 1.147 55.148 54.000 0.000 0.000 0.736 129 D CB -1.312 39.456 40.800 -0.053 0.000 1.084 129 D HN 0.409 nan 8.370 nan 0.000 0.429 130 F N 0.454 120.418 119.950 0.024 0.000 2.370 130 F HA 0.261 4.785 4.527 -0.005 0.000 0.324 130 F C 1.568 177.358 175.800 -0.017 0.000 1.116 130 F CA -0.265 57.725 58.000 -0.016 0.000 1.123 130 F CB 0.745 39.712 39.000 -0.055 0.000 1.238 130 F HN -0.431 nan 8.300 nan 0.000 0.536 131 K N 1.973 122.463 120.400 0.149 0.000 2.258 131 K HA 0.042 4.359 4.320 -0.005 0.000 0.284 131 K C 0.955 177.591 176.600 0.060 0.000 1.051 131 K CA -0.021 56.311 56.287 0.075 0.000 0.923 131 K CB 1.144 33.667 32.500 0.038 0.000 1.046 131 K HN 0.746 nan 8.250 nan 0.000 0.474 132 E N 2.171 122.399 120.200 0.048 0.000 2.130 132 E HA -0.227 4.120 4.350 -0.005 0.000 0.196 132 E C 0.333 176.929 176.600 -0.006 0.000 0.998 132 E CA 1.641 58.055 56.400 0.023 0.000 0.806 132 E CB 0.353 30.076 29.700 0.038 0.000 0.738 132 E HN 0.578 nan 8.360 nan 0.000 0.459 133 D N -0.861 119.540 120.400 0.002 0.000 2.463 133 D HA 0.087 4.724 4.640 -0.005 0.000 0.224 133 D C 0.620 176.914 176.300 -0.010 0.000 1.174 133 D CA -0.084 53.913 54.000 -0.005 0.000 0.829 133 D CB 0.082 40.884 40.800 0.004 0.000 0.993 133 D HN 0.113 nan 8.370 nan 0.000 0.497 134 G N 0.483 109.276 108.800 -0.012 0.000 2.588 134 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.278 134 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.278 134 G C 0.926 175.799 174.900 -0.045 0.000 1.307 134 G CA -0.513 44.582 45.100 -0.009 0.000 1.016 134 G HN 0.001 nan 8.290 nan 0.000 0.503 135 N N -0.671 118.005 118.700 -0.041 0.000 2.396 135 N HA -0.085 4.652 4.740 -0.005 0.000 0.180 135 N C 1.987 177.397 175.510 -0.166 0.000 1.028 135 N CA 0.484 53.494 53.050 -0.066 0.000 0.893 135 N CB 0.045 38.518 38.487 -0.023 0.000 0.967 135 N HN 0.311 nan 8.380 nan 0.000 0.440 136 I N 1.161 121.596 120.570 -0.225 0.000 2.404 136 I HA -0.081 4.086 4.170 -0.005 0.000 0.231 136 I C 2.257 178.062 176.117 -0.520 0.000 1.064 136 I CA 0.642 61.686 61.300 -0.427 0.000 1.383 136 I CB -1.361 36.315 38.000 -0.540 0.000 1.171 136 I HN -0.002 nan 8.210 nan 0.000 0.422 137 L N 0.825 121.797 121.223 -0.418 0.000 2.353 137 L HA -0.104 4.233 4.340 -0.005 0.000 0.220 137 L C 2.074 178.746 176.870 -0.330 0.000 1.133 137 L CA 1.057 55.641 54.840 -0.427 0.000 0.798 137 L CB -0.862 41.041 42.059 -0.259 0.000 0.922 137 L HN 0.392 nan 8.230 nan 0.000 0.445 138 G N -3.037 105.623 108.800 -0.233 0.000 3.088 138 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.217 138 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.217 138 G C 0.279 175.167 174.900 -0.020 0.000 1.159 138 G CA -0.324 44.721 45.100 -0.091 0.000 0.760 138 G HN 0.500 nan 8.290 nan 0.000 0.550 139 H N 0.005 119.001 119.070 -0.123 0.000 2.591 139 H HA -0.118 4.435 4.556 -0.005 0.000 0.325 139 H C 0.601 175.894 175.328 -0.057 0.000 1.096 139 H CA 1.226 57.212 56.048 -0.103 0.000 1.108 139 H CB -0.959 28.743 29.762 -0.100 0.000 1.590 139 H HN 0.476 nan 8.280 nan 0.000 0.399 140 K N 0.735 121.139 120.400 0.008 0.000 2.399 140 K HA 0.278 4.595 4.320 -0.005 0.000 0.204 140 K C 0.749 177.369 176.600 0.032 0.000 1.023 140 K CA -0.057 56.244 56.287 0.023 0.000 1.127 140 K CB 1.112 33.616 32.500 0.006 0.000 0.856 140 K HN 0.167 nan 8.250 nan 0.000 0.514 141 L N 1.991 123.233 121.223 0.032 0.000 2.334 141 L HA 0.213 4.550 4.340 -0.005 0.000 0.277 141 L C 0.422 177.355 176.870 0.104 0.000 1.075 141 L CA -0.599 54.272 54.840 0.052 0.000 0.804 141 L CB 1.025 43.081 42.059 -0.005 0.000 1.174 141 L HN 0.098 nan 8.230 nan 0.000 0.438 142 E N 1.091 121.358 120.200 0.112 0.000 2.398 142 E HA -0.076 4.271 4.350 -0.005 0.000 0.263 142 E C -0.981 175.741 176.600 0.203 0.000 1.046 142 E CA -0.059 56.425 56.400 0.141 0.000 0.908 142 E CB 0.615 30.383 29.700 0.112 0.000 0.963 142 E HN 0.326 nan 8.360 nan 0.000 0.431 143 Y N 4.802 125.154 120.300 0.086 0.000 2.570 143 Y HA 0.065 4.612 4.550 -0.005 0.000 0.336 143 Y C -0.643 175.327 175.900 0.118 0.000 1.284 143 Y CA -0.220 57.943 58.100 0.105 0.000 1.761 143 Y CB -0.874 37.629 38.460 0.072 0.000 1.724 143 Y HN 0.519 nan 8.280 nan 0.000 0.455 144 N N 1.125 119.828 118.700 0.005 0.000 3.378 144 N HA 0.382 5.119 4.740 -0.005 0.000 0.294 144 N C -2.363 173.249 175.510 0.170 0.000 1.544 144 N CA -1.031 52.037 53.050 0.029 0.000 0.872 144 N CB 1.276 39.810 38.487 0.078 0.000 1.670 144 N HN 0.111 nan 8.380 nan 0.000 0.551 145 Y N -0.762 119.561 120.300 0.038 0.000 2.424 145 Y HA 0.426 4.974 4.550 -0.003 0.000 0.323 145 Y C -1.461 174.500 175.900 0.103 0.000 1.174 145 Y CA -0.718 57.445 58.100 0.105 0.000 1.060 145 Y CB 1.563 40.073 38.460 0.083 0.000 1.314 145 Y HN 0.592 nan 8.280 nan 0.000 0.439 146 N N 1.723 120.508 118.700 0.141 0.000 2.476 146 N HA 0.371 5.108 4.740 -0.005 0.000 0.275 146 N C -0.695 174.858 175.510 0.071 0.000 1.190 146 N CA -0.402 52.667 53.050 0.032 0.000 0.977 146 N CB 1.535 39.912 38.487 -0.184 0.000 1.200 146 N HN 0.497 nan 8.380 nan 0.000 0.515 147 S N 0.032 115.683 115.700 -0.081 0.000 2.592 147 S HA 0.269 4.736 4.470 -0.005 0.000 0.271 147 S C -0.615 173.802 174.600 -0.305 0.000 1.326 147 S CA -0.116 58.070 58.200 -0.024 0.000 1.024 147 S CB 0.153 63.342 63.200 -0.019 0.000 0.921 147 S HN 0.467 nan 8.310 nan 0.000 0.527 148 H N 0.197 119.287 119.070 0.034 0.000 3.046 148 H HA 0.404 4.957 4.556 -0.006 0.000 0.361 148 H C -0.955 174.328 175.328 -0.074 0.000 1.235 148 H CA -0.801 55.241 56.048 -0.009 0.000 1.146 148 H CB 0.997 30.769 29.762 0.017 0.000 1.859 148 H HN 0.395 nan 8.280 nan 0.000 0.548 149 N N 1.329 120.022 118.700 -0.011 0.000 2.425 149 N HA 0.255 4.992 4.740 -0.005 0.000 0.268 149 N C -0.889 174.416 175.510 -0.343 0.000 0.991 149 N CA -0.431 52.491 53.050 -0.213 0.000 0.931 149 N CB 2.139 40.324 38.487 -0.503 0.000 1.130 149 N HN 0.185 nan 8.380 nan 0.000 0.493 150 V N 3.775 123.466 119.914 -0.373 0.000 2.364 150 V HA 0.219 4.336 4.120 -0.005 0.000 0.272 150 V C -0.524 175.340 176.094 -0.383 0.000 1.036 150 V CA -0.594 61.443 62.300 -0.439 0.000 0.880 150 V CB -0.422 31.085 31.823 -0.526 0.000 0.991 150 V HN 0.447 nan 8.190 nan 0.000 0.460 151 Y N 5.171 125.456 120.300 -0.025 0.000 2.350 151 Y HA 0.529 5.076 4.550 -0.005 0.000 0.340 151 Y C 0.406 176.275 175.900 -0.052 0.000 1.006 151 Y CA -0.396 57.697 58.100 -0.012 0.000 1.166 151 Y CB 0.890 39.356 38.460 0.009 0.000 1.168 151 Y HN 0.461 nan 8.280 nan 0.000 0.502 152 I N 5.249 125.779 120.570 -0.067 0.000 2.377 152 I HA 0.440 4.607 4.170 -0.005 0.000 0.293 152 I C -0.450 175.639 176.117 -0.047 0.000 0.987 152 I CA -0.543 60.691 61.300 -0.109 0.000 1.185 152 I CB 1.230 39.072 38.000 -0.264 0.000 1.341 152 I HN 0.482 nan 8.210 nan 0.000 0.455 153 M N 4.821 124.414 119.600 -0.013 0.000 2.464 153 M HA 0.560 5.037 4.480 -0.005 0.000 0.308 153 M C -0.272 176.002 176.300 -0.042 0.000 1.127 153 M CA -0.685 54.619 55.300 0.006 0.000 0.913 153 M CB 2.252 34.865 32.600 0.023 0.000 1.689 153 M HN 0.616 nan 8.290 nan 0.000 0.445 154 A N 1.267 124.073 122.820 -0.023 0.000 2.477 154 A HA 0.183 4.500 4.320 -0.005 0.000 0.246 154 A C -0.328 177.217 177.584 -0.064 0.000 1.078 154 A CA 0.115 52.116 52.037 -0.060 0.000 0.770 154 A CB 0.003 18.998 19.000 -0.008 0.000 1.011 154 A HN 0.798 nan 8.150 nan 0.000 0.494 155 D N 2.257 122.593 120.400 -0.105 0.000 2.460 155 D HA 0.217 4.854 4.640 -0.005 0.000 0.268 155 D C 0.905 177.178 176.300 -0.046 0.000 1.153 155 D CA -0.296 53.661 54.000 -0.071 0.000 0.929 155 D CB 0.292 41.035 40.800 -0.094 0.000 1.015 155 D HN 0.570 nan 8.370 nan 0.000 0.502 156 K N 0.840 121.228 120.400 -0.020 0.000 2.034 156 K HA -0.230 4.087 4.320 -0.005 0.000 0.214 156 K C 1.758 178.361 176.600 0.004 0.000 1.051 156 K CA 1.107 57.392 56.287 -0.002 0.000 0.931 156 K CB 0.078 32.581 32.500 0.005 0.000 0.715 156 K HN 0.305 nan 8.250 nan 0.000 0.446 157 Q N 1.602 121.404 119.800 0.004 0.000 2.045 157 Q HA -0.173 4.164 4.340 -0.005 0.000 0.206 157 Q C 1.148 177.157 176.000 0.014 0.000 0.991 157 Q CA 1.822 57.631 55.803 0.010 0.000 0.851 157 Q CB -0.013 28.730 28.738 0.008 0.000 0.911 157 Q HN 0.264 nan 8.270 nan 0.000 0.418 158 K N 0.905 121.310 120.400 0.009 0.000 2.504 158 K HA 0.013 4.330 4.320 -0.005 0.000 0.199 158 K C 0.184 176.800 176.600 0.027 0.000 1.028 158 K CA 0.179 56.478 56.287 0.020 0.000 1.164 158 K CB -0.250 32.259 32.500 0.015 0.000 0.877 158 K HN 0.223 nan 8.250 nan 0.000 0.508 159 N N 0.964 119.678 118.700 0.024 0.000 2.698 159 N HA -0.221 4.516 4.740 -0.005 0.000 0.258 159 N C -0.441 175.106 175.510 0.062 0.000 0.978 159 N CA 0.988 54.066 53.050 0.047 0.000 0.777 159 N CB -0.834 37.697 38.487 0.072 0.000 0.907 159 N HN 0.484 nan 8.380 nan 0.000 0.543 160 G N -0.854 107.903 108.800 -0.072 0.000 2.933 160 G HA2 0.680 4.637 3.960 -0.005 0.000 0.203 160 G HA3 0.680 4.637 3.960 -0.005 0.000 0.203 160 G C -0.676 173.879 174.900 -0.576 0.000 1.170 160 G CA -0.283 44.616 45.100 -0.335 0.000 0.880 160 G HN 0.617 nan 8.290 nan 0.000 0.573 161 I N -2.553 117.585 120.570 -0.720 0.000 2.934 161 I HA 0.809 4.976 4.170 -0.005 0.000 0.306 161 I C -1.259 174.707 176.117 -0.252 0.000 1.110 161 I CA -1.158 59.832 61.300 -0.517 0.000 1.019 161 I CB 2.627 40.193 38.000 -0.723 0.000 1.227 161 I HN 0.239 nan 8.210 nan 0.000 0.434 162 K N 2.647 122.972 120.400 -0.125 0.000 2.324 162 K HA 0.786 5.103 4.320 -0.005 0.000 0.253 162 K C -1.612 175.015 176.600 0.046 0.000 0.932 162 K CA -0.803 55.478 56.287 -0.009 0.000 0.799 162 K CB 2.789 35.300 32.500 0.019 0.000 1.154 162 K HN 0.495 nan 8.250 nan 0.000 0.425 163 V N 3.189 123.180 119.914 0.128 0.000 2.569 163 V HA 0.361 4.478 4.120 -0.005 0.000 0.301 163 V C -1.104 175.162 176.094 0.287 0.000 1.044 163 V CA -1.063 61.363 62.300 0.210 0.000 0.874 163 V CB 1.848 33.819 31.823 0.246 0.000 1.002 163 V HN 0.749 nan 8.190 nan 0.000 0.424 164 N N 5.099 123.963 118.700 0.273 0.000 2.461 164 N HA 0.711 5.448 4.740 -0.005 0.000 0.284 164 N C -1.129 174.513 175.510 0.221 0.000 1.049 164 N CA -0.179 52.945 53.050 0.124 0.000 0.889 164 N CB 2.485 41.007 38.487 0.057 0.000 1.365 164 N HN 0.655 nan 8.380 nan 0.000 0.499 165 F N -0.866 119.027 119.950 -0.094 0.000 2.662 165 F HA 0.619 5.143 4.527 -0.005 0.000 0.312 165 F C -0.833 174.891 175.800 -0.126 0.000 1.113 165 F CA -1.150 56.809 58.000 -0.068 0.000 0.951 165 F CB 1.467 40.433 39.000 -0.056 0.000 1.344 165 F HN -0.101 nan 8.300 nan 0.000 0.462 166 K N 2.549 122.946 120.400 -0.005 0.000 2.323 166 K HA 0.582 4.899 4.320 -0.005 0.000 0.259 166 K C -1.347 175.204 176.600 -0.082 0.000 0.947 166 K CA -0.765 55.457 56.287 -0.108 0.000 0.819 166 K CB 2.244 34.713 32.500 -0.051 0.000 1.109 166 K HN 0.466 nan 8.250 nan 0.000 0.429 167 I N 3.773 124.195 120.570 -0.246 0.000 2.336 167 I HA 0.263 4.430 4.170 -0.005 0.000 0.292 167 I C -0.125 175.792 176.117 -0.333 0.000 0.991 167 I CA -0.871 60.170 61.300 -0.432 0.000 1.227 167 I CB 1.366 39.006 38.000 -0.600 0.000 1.366 167 I HN 0.501 nan 8.210 nan 0.000 0.466 168 R N 5.550 125.951 120.500 -0.166 0.000 2.239 168 R HA 0.426 4.763 4.340 -0.005 0.000 0.332 168 R C -0.588 175.599 176.300 -0.188 0.000 0.988 168 R CA -0.569 55.458 56.100 -0.122 0.000 0.859 168 R CB 0.544 30.841 30.300 -0.005 0.000 1.148 168 R HN 0.380 nan 8.270 nan 0.000 0.482 169 H N 2.426 121.496 119.070 0.001 0.000 2.723 169 H HA 0.174 4.727 4.556 -0.005 0.000 0.294 169 H C -0.151 175.185 175.328 0.013 0.000 1.079 169 H CA -0.562 55.476 56.048 -0.016 0.000 1.411 169 H CB 0.712 30.502 29.762 0.047 0.000 1.439 169 H HN 0.439 nan 8.280 nan 0.000 0.474 170 N N 3.656 122.424 118.700 0.112 0.000 2.483 170 N HA 0.053 4.790 4.740 -0.005 0.000 0.264 170 N C 0.496 176.060 175.510 0.090 0.000 1.197 170 N CA 0.139 53.237 53.050 0.080 0.000 0.927 170 N CB 1.133 39.654 38.487 0.057 0.000 1.065 170 N HN 0.483 nan 8.380 nan 0.000 0.461 171 I N 1.566 122.179 120.570 0.073 0.000 2.499 171 I HA 0.038 4.205 4.170 -0.005 0.000 0.296 171 I C 1.712 177.860 176.117 0.053 0.000 0.992 171 I CA -0.464 60.873 61.300 0.062 0.000 1.297 171 I CB 0.976 39.008 38.000 0.052 0.000 1.410 171 I HN 0.460 nan 8.210 nan 0.000 0.507 172 E N 2.493 122.723 120.200 0.050 0.000 2.114 172 E HA -0.294 4.053 4.350 -0.005 0.000 0.199 172 E C 1.073 177.694 176.600 0.036 0.000 1.008 172 E CA 1.933 58.360 56.400 0.046 0.000 0.810 172 E CB -0.176 29.549 29.700 0.042 0.000 0.739 172 E HN 0.782 nan 8.360 nan 0.000 0.456 173 D N -0.892 119.527 120.400 0.032 0.000 2.378 173 D HA -0.019 4.618 4.640 -0.005 0.000 0.227 173 D C 1.230 177.545 176.300 0.025 0.000 1.012 173 D CA 0.903 54.918 54.000 0.026 0.000 0.905 173 D CB 0.182 40.995 40.800 0.022 0.000 0.895 173 D HN 0.271 nan 8.370 nan 0.000 0.532 174 G N -1.261 107.557 108.800 0.030 0.000 2.163 174 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.213 174 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.213 174 G C 0.368 175.284 174.900 0.026 0.000 0.991 174 G CA 0.275 45.391 45.100 0.027 0.000 0.653 174 G HN 0.603 nan 8.290 nan 0.000 0.518 175 S N -1.572 114.146 115.700 0.030 0.000 2.623 175 S HA 0.835 5.302 4.470 -0.005 0.000 0.278 175 S C 0.160 174.784 174.600 0.040 0.000 1.148 175 S CA 0.263 58.481 58.200 0.030 0.000 1.028 175 S CB 1.580 64.798 63.200 0.030 0.000 1.145 175 S HN 0.969 nan 8.310 nan 0.000 0.523 176 V N 1.942 121.882 119.914 0.043 0.000 2.841 176 V HA 0.483 4.600 4.120 -0.005 0.000 0.310 176 V C -1.147 174.993 176.094 0.077 0.000 1.090 176 V CA -0.731 61.603 62.300 0.056 0.000 0.930 176 V CB 1.755 33.600 31.823 0.036 0.000 1.014 176 V HN 0.815 nan 8.190 nan 0.000 0.425 177 Q N 3.354 123.227 119.800 0.122 0.000 2.372 177 Q HA 0.611 4.948 4.340 -0.005 0.000 0.259 177 Q C -1.411 174.703 176.000 0.189 0.000 0.993 177 Q CA -0.245 55.662 55.803 0.173 0.000 0.854 177 Q CB 1.299 30.173 28.738 0.226 0.000 1.231 177 Q HN 0.599 nan 8.270 nan 0.000 0.462 178 L N 2.727 124.025 121.223 0.125 0.000 2.371 178 L HA 0.704 5.041 4.340 -0.005 0.000 0.272 178 L C -0.197 176.696 176.870 0.039 0.000 1.124 178 L CA 0.071 54.943 54.840 0.053 0.000 0.816 178 L CB 1.498 43.567 42.059 0.015 0.000 1.129 178 L HN 0.771 nan 8.230 nan 0.000 0.448 179 A N 2.438 125.198 122.820 -0.099 0.000 2.466 179 A HA 0.360 4.677 4.320 -0.005 0.000 0.291 179 A C -0.785 176.661 177.584 -0.230 0.000 1.234 179 A CA -0.672 51.151 52.037 -0.357 0.000 0.752 179 A CB 0.178 18.927 19.000 -0.419 0.000 1.153 179 A HN 0.652 nan 8.150 nan 0.000 0.458 180 D N 2.020 122.287 120.400 -0.220 0.000 2.339 180 D HA 0.196 4.833 4.640 -0.005 0.000 0.256 180 D C -0.638 175.458 176.300 -0.341 0.000 1.214 180 D CA 0.726 54.603 54.000 -0.205 0.000 0.877 180 D CB 0.519 41.306 40.800 -0.021 0.000 1.111 180 D HN 0.566 nan 8.370 nan 0.000 0.478 181 H N 1.910 120.537 119.070 -0.738 0.000 2.467 181 H HA 0.282 4.835 4.556 -0.006 0.000 0.326 181 H C -0.803 174.045 175.328 -0.801 0.000 1.094 181 H CA -0.160 55.413 56.048 -0.792 0.000 1.253 181 H CB 0.604 29.475 29.762 -1.485 0.000 1.439 181 H HN 0.319 nan 8.280 nan 0.000 0.479 182 Y N 1.497 121.767 120.300 -0.051 0.000 2.338 182 Y HA 0.293 4.839 4.550 -0.006 0.000 0.333 182 Y C -0.047 175.901 175.900 0.080 0.000 0.968 182 Y CA -0.664 57.463 58.100 0.046 0.000 1.123 182 Y CB 1.642 40.155 38.460 0.088 0.000 1.165 182 Y HN 0.525 nan 8.280 nan 0.000 0.452 183 Q N 3.099 123.045 119.800 0.243 0.000 2.375 183 Q HA 0.537 4.874 4.340 -0.005 0.000 0.271 183 Q C -1.629 174.471 176.000 0.167 0.000 1.074 183 Q CA -0.870 55.069 55.803 0.227 0.000 0.808 183 Q CB 2.042 30.968 28.738 0.313 0.000 1.327 183 Q HN 0.727 nan 8.270 nan 0.000 0.441 184 Q N 2.323 122.204 119.800 0.135 0.000 2.323 184 Q HA 0.469 4.806 4.340 -0.005 0.000 0.271 184 Q C -1.557 174.487 176.000 0.073 0.000 1.048 184 Q CA -0.809 55.039 55.803 0.075 0.000 0.792 184 Q CB 2.114 30.895 28.738 0.072 0.000 1.280 184 Q HN 0.529 nan 8.270 nan 0.000 0.441 185 N N 1.011 119.701 118.700 -0.017 0.000 2.346 185 N HA 0.429 5.166 4.740 -0.005 0.000 0.289 185 N C -1.526 173.990 175.510 0.010 0.000 1.027 185 N CA -0.411 52.645 53.050 0.011 0.000 0.864 185 N CB 2.003 40.413 38.487 -0.128 0.000 1.370 185 N HN 0.500 nan 8.380 nan 0.000 0.481 186 T N -0.903 113.766 114.554 0.192 0.000 2.848 186 T HA 0.592 4.939 4.350 -0.005 0.000 0.285 186 T C -2.957 171.948 174.700 0.342 0.000 0.995 186 T CA -2.210 60.022 62.100 0.220 0.000 0.970 186 T CB 2.164 71.117 68.868 0.142 0.000 0.976 186 T HN 0.138 nan 8.240 nan 0.000 0.441 187 P HA 0.256 nan 4.420 nan 0.000 0.269 187 P C 0.528 177.938 177.300 0.183 0.000 1.209 187 P CA -0.446 62.814 63.100 0.268 0.000 0.776 187 P CB 1.160 32.969 31.700 0.182 0.000 0.876 188 I N 0.812 121.473 120.570 0.152 0.000 2.585 188 I HA 0.026 4.193 4.170 -0.005 0.000 0.254 188 I C 1.709 177.871 176.117 0.076 0.000 1.129 188 I CA 0.664 62.028 61.300 0.106 0.000 1.455 188 I CB -0.537 37.515 38.000 0.087 0.000 1.111 188 I HN 0.426 nan 8.210 nan 0.000 0.433 189 G N 0.256 109.095 108.800 0.066 0.000 2.616 189 G HA2 0.042 3.999 3.960 -0.005 0.000 0.268 189 G HA3 0.042 3.999 3.960 -0.005 0.000 0.268 189 G C 0.017 174.945 174.900 0.047 0.000 1.213 189 G CA -0.224 44.903 45.100 0.046 0.000 0.926 189 G HN 0.145 nan 8.290 nan 0.000 0.523 190 D N -0.332 120.089 120.400 0.035 0.000 2.369 190 D HA 0.111 4.748 4.640 -0.005 0.000 0.211 190 D C 1.512 177.829 176.300 0.028 0.000 1.077 190 D CA 0.143 54.163 54.000 0.034 0.000 0.842 190 D CB 0.556 41.373 40.800 0.028 0.000 0.947 190 D HN 0.410 nan 8.370 nan 0.000 0.509 191 G N 2.343 111.156 108.800 0.021 0.000 2.606 191 G HA2 0.321 4.278 3.960 -0.005 0.000 0.252 191 G HA3 0.321 4.278 3.960 -0.005 0.000 0.252 191 G C -2.095 172.814 174.900 0.015 0.000 1.206 191 G CA -0.697 44.410 45.100 0.013 0.000 0.861 191 G HN -0.066 nan 8.290 nan 0.000 0.561 192 P HA 0.289 nan 4.420 nan 0.000 0.276 192 P C -0.151 177.148 177.300 -0.000 0.000 1.230 192 P CA -0.106 63.001 63.100 0.012 0.000 0.776 192 P CB 1.384 33.088 31.700 0.006 0.000 0.888 193 V N 0.986 120.909 119.914 0.015 0.000 3.113 193 V HA 0.502 4.619 4.120 -0.005 0.000 0.316 193 V C -0.115 175.990 176.094 0.019 0.000 1.125 193 V CA -1.409 60.883 62.300 -0.014 0.000 1.026 193 V CB 1.519 33.322 31.823 -0.033 0.000 1.080 193 V HN 0.293 nan 8.190 nan 0.000 0.444 194 L N 2.498 123.713 121.223 -0.014 0.000 2.369 194 L HA 0.369 4.706 4.340 -0.005 0.000 0.279 194 L C -0.323 176.607 176.870 0.101 0.000 1.108 194 L CA -0.053 54.788 54.840 0.002 0.000 0.852 194 L CB 0.501 42.515 42.059 -0.076 0.000 1.169 194 L HN 0.496 nan 8.230 nan 0.000 0.452 195 L N 6.837 128.110 121.223 0.085 0.000 2.260 195 L HA 0.424 4.761 4.340 -0.005 0.000 0.289 195 L C -1.842 175.099 176.870 0.119 0.000 1.057 195 L CA -1.726 53.170 54.840 0.094 0.000 0.811 195 L CB 1.045 43.141 42.059 0.061 0.000 1.184 195 L HN 0.414 nan 8.230 nan 0.000 0.429 196 P HA 0.233 nan 4.420 nan 0.000 0.284 196 P C -1.101 176.305 177.300 0.177 0.000 1.258 196 P CA -0.627 62.633 63.100 0.267 0.000 0.824 196 P CB 1.545 33.399 31.700 0.256 0.000 1.038 197 D N 0.868 121.309 120.400 0.067 0.000 2.383 197 D HA 0.139 4.776 4.640 -0.005 0.000 0.248 197 D C 0.238 176.573 176.300 0.058 0.000 1.170 197 D CA 0.024 54.020 54.000 -0.008 0.000 0.977 197 D CB 0.145 40.877 40.800 -0.114 0.000 1.120 197 D HN 0.282 nan 8.370 nan 0.000 0.481 198 N N 1.152 119.901 118.700 0.081 0.000 2.412 198 N HA 0.085 4.822 4.740 -0.005 0.000 0.254 198 N C 0.022 175.663 175.510 0.219 0.000 1.232 198 N CA 0.598 53.733 53.050 0.141 0.000 0.880 198 N CB 0.238 38.784 38.487 0.099 0.000 1.076 198 N HN 0.435 nan 8.380 nan 0.000 0.458 199 H N -0.904 118.220 119.070 0.090 0.000 2.863 199 H HA 0.354 4.908 4.556 -0.005 0.000 0.274 199 H C -1.469 173.957 175.328 0.163 0.000 1.457 199 H CA -0.890 55.212 56.048 0.088 0.000 1.151 199 H CB 0.452 30.170 29.762 -0.072 0.000 1.844 199 H HN 0.534 nan 8.280 nan 0.000 0.562 200 Y N -0.294 119.896 120.300 -0.184 0.000 2.615 200 Y HA 0.700 5.248 4.550 -0.003 0.000 0.341 200 Y C -1.804 173.919 175.900 -0.295 0.000 1.089 200 Y CA -1.502 56.344 58.100 -0.424 0.000 1.049 200 Y CB 1.524 39.516 38.460 -0.781 0.000 1.296 200 Y HN 0.532 nan 8.280 nan 0.000 0.470 201 L N 2.775 123.873 121.223 -0.209 0.000 2.305 201 L HA 0.439 4.776 4.340 -0.005 0.000 0.284 201 L C -0.007 176.822 176.870 -0.069 0.000 1.013 201 L CA -0.918 53.800 54.840 -0.205 0.000 0.819 201 L CB 1.902 43.862 42.059 -0.166 0.000 1.227 201 L HN 0.819 nan 8.230 nan 0.000 0.417 202 S N 2.115 117.782 115.700 -0.055 0.000 2.405 202 S HA 0.314 4.781 4.470 -0.005 0.000 0.291 202 S C -0.101 174.507 174.600 0.014 0.000 1.137 202 S CA -0.359 57.874 58.200 0.055 0.000 1.061 202 S CB -0.001 63.242 63.200 0.073 0.000 1.001 202 S HN 0.571 nan 8.310 nan 0.000 0.507 203 T N 6.166 120.733 114.554 0.023 0.000 2.770 203 T HA 0.408 4.755 4.350 -0.005 0.000 0.283 203 T C -0.602 174.156 174.700 0.097 0.000 0.988 203 T CA -0.600 61.521 62.100 0.034 0.000 0.957 203 T CB 1.311 70.164 68.868 -0.025 0.000 0.930 203 T HN 0.628 nan 8.240 nan 0.000 0.443 204 Q N 1.341 121.209 119.800 0.113 0.000 2.337 204 Q HA 0.641 4.978 4.340 -0.005 0.000 0.266 204 Q C -1.159 174.900 176.000 0.100 0.000 1.023 204 Q CA -0.768 55.123 55.803 0.146 0.000 0.829 204 Q CB 1.841 30.694 28.738 0.191 0.000 1.306 204 Q HN 0.655 nan 8.270 nan 0.000 0.449 205 C N 1.830 121.181 119.300 0.085 0.000 2.481 205 C HA 0.832 5.289 4.460 -0.005 0.000 0.324 205 C C -0.455 174.548 174.990 0.022 0.000 1.170 205 C CA -0.635 58.359 59.018 -0.040 0.000 1.361 205 C CB 1.004 28.562 27.740 -0.304 0.000 1.977 205 C HN 0.848 nan 8.230 nan 0.000 0.459 206 A N 4.473 127.285 122.820 -0.014 0.000 2.304 206 A HA 0.839 5.156 4.320 -0.005 0.000 0.314 206 A C -0.829 176.723 177.584 -0.054 0.000 1.187 206 A CA -0.327 51.714 52.037 0.006 0.000 0.810 206 A CB 0.505 19.533 19.000 0.047 0.000 1.183 206 A HN 0.874 nan 8.150 nan 0.000 0.487 207 L N 2.412 123.576 121.223 -0.099 0.000 2.322 207 L HA 0.772 5.109 4.340 -0.005 0.000 0.279 207 L C 0.541 177.379 176.870 -0.053 0.000 1.036 207 L CA -0.424 54.293 54.840 -0.205 0.000 0.807 207 L CB 1.781 43.477 42.059 -0.605 0.000 1.226 207 L HN 0.909 nan 8.230 nan 0.000 0.433 208 S N 1.208 116.958 115.700 0.085 0.000 2.752 208 S HA 0.685 5.152 4.470 -0.005 0.000 0.284 208 S C -1.368 173.332 174.600 0.166 0.000 1.189 208 S CA -1.110 57.209 58.200 0.198 0.000 0.835 208 S CB 2.544 65.797 63.200 0.089 0.000 1.192 208 S HN 0.413 nan 8.310 nan 0.000 0.506 209 K N 1.006 121.458 120.400 0.086 0.000 2.371 209 K HA 0.473 4.790 4.320 -0.005 0.000 0.251 209 K C -1.823 174.890 176.600 0.189 0.000 0.934 209 K CA -0.462 55.856 56.287 0.051 0.000 0.798 209 K CB 1.907 34.360 32.500 -0.079 0.000 1.204 209 K HN 0.782 nan 8.250 nan 0.000 0.427 210 D N 4.016 124.655 120.400 0.399 0.000 2.316 210 D HA 0.130 4.767 4.640 -0.005 0.000 0.245 210 D C -1.367 174.968 176.300 0.059 0.000 1.171 210 D CA -2.025 52.041 54.000 0.110 0.000 0.856 210 D CB 1.299 42.069 40.800 -0.049 0.000 1.090 210 D HN 0.109 nan 8.370 nan 0.000 0.476 211 P HA -0.115 nan 4.420 nan 0.000 0.223 211 P C 0.462 177.753 177.300 -0.015 0.000 1.144 211 P CA 0.712 63.821 63.100 0.014 0.000 0.783 211 P CB 0.549 32.254 31.700 0.009 0.000 0.771 212 N N -0.354 118.321 118.700 -0.042 0.000 2.299 212 N HA -0.005 4.732 4.740 -0.005 0.000 0.187 212 N C 0.466 175.915 175.510 -0.103 0.000 1.099 212 N CA 0.312 53.326 53.050 -0.059 0.000 0.867 212 N CB 0.092 38.546 38.487 -0.055 0.000 0.974 212 N HN 0.223 nan 8.380 nan 0.000 0.477 213 E N 1.455 121.547 120.200 -0.180 0.000 2.194 213 E HA 0.124 4.471 4.350 -0.005 0.000 0.284 213 E C 0.469 176.941 176.600 -0.213 0.000 1.035 213 E CA -0.086 56.124 56.400 -0.317 0.000 0.836 213 E CB 0.662 29.900 29.700 -0.770 0.000 1.070 213 E HN -0.246 nan 8.360 nan 0.000 0.401 214 K N 3.398 123.727 120.400 -0.117 0.000 2.361 214 K HA 0.177 4.494 4.320 -0.005 0.000 0.194 214 K C 0.169 176.779 176.600 0.017 0.000 1.032 214 K CA 0.191 56.459 56.287 -0.031 0.000 1.048 214 K CB 0.227 32.714 32.500 -0.022 0.000 0.842 214 K HN 0.428 nan 8.250 nan 0.000 0.526 215 R N 1.289 121.793 120.500 0.007 0.000 2.577 215 R HA 0.098 4.435 4.340 -0.005 0.000 0.269 215 R C -0.037 176.404 176.300 0.234 0.000 1.084 215 R CA -0.630 55.523 56.100 0.089 0.000 1.163 215 R CB 0.361 30.704 30.300 0.072 0.000 1.100 215 R HN -0.085 nan 8.270 nan 0.000 0.547 216 D N 1.980 122.531 120.400 0.252 0.000 2.401 216 D HA -0.007 4.630 4.640 -0.005 0.000 0.254 216 D C -0.470 176.127 176.300 0.495 0.000 1.192 216 D CA 0.659 54.869 54.000 0.351 0.000 0.885 216 D CB 0.295 41.280 40.800 0.309 0.000 1.147 216 D HN 0.535 nan 8.370 nan 0.000 0.478 217 H N 1.437 120.565 119.070 0.098 0.000 2.933 217 H HA 0.552 5.105 4.556 -0.005 0.000 0.310 217 H C -1.508 173.272 175.328 -0.914 0.000 1.351 217 H CA -1.183 54.693 56.048 -0.287 0.000 1.137 217 H CB 1.041 30.712 29.762 -0.150 0.000 1.853 217 H HN 0.401 nan 8.280 nan 0.000 0.539 218 M N 2.060 121.096 119.600 -0.939 0.000 2.238 218 M HA 0.410 4.887 4.480 -0.005 0.000 0.278 218 M C -2.067 174.140 176.300 -0.154 0.000 1.040 218 M CA -0.709 54.172 55.300 -0.698 0.000 0.969 218 M CB 1.827 33.868 32.600 -0.931 0.000 1.694 218 M HN 0.354 nan 8.290 nan 0.000 0.472 219 V N 5.323 125.208 119.914 -0.047 0.000 2.432 219 V HA 0.523 4.640 4.120 -0.005 0.000 0.275 219 V C -0.753 175.335 176.094 -0.009 0.000 1.043 219 V CA -0.615 61.685 62.300 0.001 0.000 0.925 219 V CB 1.349 33.189 31.823 0.028 0.000 0.985 219 V HN 0.747 nan 8.190 nan 0.000 0.466 220 L N 6.630 127.850 121.223 -0.006 0.000 2.381 220 L HA 0.706 5.043 4.340 -0.005 0.000 0.274 220 L C -1.028 175.788 176.870 -0.090 0.000 0.988 220 L CA -0.323 54.509 54.840 -0.013 0.000 0.824 220 L CB 1.674 43.811 42.059 0.131 0.000 1.263 220 L HN 0.651 nan 8.230 nan 0.000 0.410 221 L N 4.190 125.333 121.223 -0.133 0.000 2.356 221 L HA 0.693 5.030 4.340 -0.005 0.000 0.277 221 L C -1.016 175.669 176.870 -0.308 0.000 0.996 221 L CA -0.118 54.574 54.840 -0.247 0.000 0.822 221 L CB 1.576 43.507 42.059 -0.214 0.000 1.256 221 L HN 0.840 nan 8.230 nan 0.000 0.413 222 E N 3.620 123.560 120.200 -0.433 0.000 2.266 222 E HA 0.531 4.878 4.350 -0.005 0.000 0.268 222 E C -1.924 174.378 176.600 -0.497 0.000 0.879 222 E CA -0.667 55.531 56.400 -0.337 0.000 0.762 222 E CB 1.681 31.267 29.700 -0.189 0.000 1.199 222 E HN 0.530 nan 8.360 nan 0.000 0.422 223 F N 2.682 122.629 119.950 -0.006 0.000 2.536 223 F HA 0.457 4.981 4.527 -0.005 0.000 0.322 223 F C -0.844 174.957 175.800 0.000 0.000 1.144 223 F CA -0.674 57.333 58.000 0.012 0.000 0.924 223 F CB 1.938 40.949 39.000 0.019 0.000 1.181 223 F HN 0.150 nan 8.300 nan 0.000 0.438 224 V N 2.198 122.223 119.914 0.185 0.000 2.760 224 V HA 0.709 4.826 4.120 -0.005 0.000 0.309 224 V C -0.651 175.460 176.094 0.029 0.000 1.077 224 V CA -0.654 61.687 62.300 0.069 0.000 0.910 224 V CB 2.373 34.200 31.823 0.008 0.000 1.008 224 V HN 0.751 nan 8.190 nan 0.000 0.424 225 T N 3.146 117.673 114.554 -0.046 0.000 2.928 225 T HA 0.672 5.019 4.350 -0.005 0.000 0.296 225 T C -0.053 174.490 174.700 -0.262 0.000 1.000 225 T CA -0.291 61.739 62.100 -0.117 0.000 0.989 225 T CB 1.746 70.570 68.868 -0.072 0.000 1.005 225 T HN 1.015 nan 8.240 nan 0.000 0.442 226 A N 2.395 124.958 122.820 -0.428 0.000 2.440 226 A HA 0.821 5.138 4.320 -0.005 0.000 0.251 226 A C 0.405 177.697 177.584 -0.487 0.000 1.089 226 A CA -0.102 51.568 52.037 -0.612 0.000 0.779 226 A CB -0.047 18.207 19.000 -1.243 0.000 1.022 226 A HN 1.234 nan 8.150 nan 0.000 0.492 227 A N 0.487 122.931 122.820 -0.628 0.000 2.529 227 A HA 0.834 5.151 4.320 -0.005 0.000 0.296 227 A C 0.634 177.857 177.584 -0.603 0.000 1.205 227 A CA -0.049 51.630 52.037 -0.597 0.000 0.671 227 A CB 0.196 18.812 19.000 -0.639 0.000 1.301 227 A HN 2.604 nan 8.150 nan 0.000 0.450 228 G N -1.470 107.209 108.800 -0.202 0.000 2.179 228 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.220 228 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.220 228 G C -0.002 174.969 174.900 0.117 0.000 0.990 228 G CA 0.343 45.526 45.100 0.139 0.000 0.646 228 G HN 1.079 nan 8.290 nan 0.000 0.517 229 I N 0.000 120.617 120.570 0.078 0.000 2.984 229 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 229 I CA 0.000 61.365 61.300 0.109 0.000 1.566 229 I CB 0.000 38.027 38.000 0.045 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494