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 1aw1_1_B DATA FIRST_RESID 2 DATA SEQUENCE RHPVVMGNWK LNGSKEMVVD LLNGLNAELE GVTGVDVAVA PPALFVDLAE DATA SEQUENCE RTLTEAGSAI ILGAQNTDLN NSGAFTGDMS PAMLKEFGAT HIIIGHSERR DATA SEQUENCE EYHAESDEFV AKKFAFLKEN GLTPVLCIGE SDAQNEAGET MAVCARQLDA DATA SEQUENCE VINTQGVEAL EGAIIAYEPI WAIGTGKAAT AEDAQRIHAQ IRAHIAEKSE DATA SEQUENCE AVAKNVVIQY GGSVKPENAA AYFAQPDIDG ALVGGAALDA KSFAAIAKAA DATA SEQUENCE AEAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.352 176.300 0.087 0.000 0.893 2 R CA 0.000 56.149 56.100 0.082 0.000 0.921 2 R CB 0.000 30.350 30.300 0.083 0.000 0.687 3 H N 4.886 123.967 119.070 0.018 0.000 2.886 3 H HA 0.144 4.703 4.556 0.004 0.000 0.329 3 H C -2.010 173.317 175.328 -0.001 0.000 1.044 3 H CA -0.882 55.168 56.048 0.003 0.000 1.456 3 H CB 1.072 30.837 29.762 0.005 0.000 1.464 3 H HN 0.353 nan 8.280 nan 0.000 0.573 4 P HA 0.039 nan 4.420 nan 0.000 0.271 4 P C -0.892 176.389 177.300 -0.032 0.000 1.218 4 P CA -0.326 62.685 63.100 -0.148 0.000 0.780 4 P CB 1.427 32.951 31.700 -0.294 0.000 0.901 5 V N 3.068 122.995 119.914 0.022 0.000 2.531 5 V HA 0.263 4.385 4.120 0.003 0.000 0.301 5 V C 0.077 176.197 176.094 0.044 0.000 1.034 5 V CA -0.691 61.651 62.300 0.070 0.000 0.865 5 V CB 2.210 34.115 31.823 0.137 0.000 0.995 5 V HN 0.275 nan 8.190 nan 0.000 0.424 6 V N 6.022 125.952 119.914 0.026 0.000 2.409 6 V HA 0.576 4.697 4.120 0.003 0.000 0.291 6 V C -0.234 175.985 176.094 0.209 0.000 1.020 6 V CA -0.379 61.964 62.300 0.071 0.000 0.848 6 V CB 1.598 33.370 31.823 -0.085 0.000 0.990 6 V HN 0.926 nan 8.190 nan 0.000 0.430 7 M N 4.202 123.971 119.600 0.282 0.000 2.393 7 M HA 0.815 5.297 4.480 0.003 0.000 0.316 7 M C -0.021 176.448 176.300 0.281 0.000 1.087 7 M CA -0.206 55.259 55.300 0.275 0.000 0.937 7 M CB 1.971 34.660 32.600 0.148 0.000 1.668 7 M HN 0.718 nan 8.290 nan 0.000 0.438 8 G N 2.575 111.441 108.800 0.110 0.000 2.368 8 G HA2 0.329 4.290 3.960 0.003 0.000 0.320 8 G HA3 0.329 4.290 3.960 0.003 0.000 0.320 8 G C -1.338 173.529 174.900 -0.055 0.000 1.158 8 G CA -0.499 44.508 45.100 -0.155 0.000 0.912 8 G HN 0.718 nan 8.290 nan 0.000 0.456 9 N N 2.261 120.965 118.700 0.006 0.000 2.485 9 N HA 0.151 4.893 4.740 0.003 0.000 0.243 9 N C 0.439 176.019 175.510 0.116 0.000 0.987 9 N CA -1.136 51.903 53.050 -0.018 0.000 0.940 9 N CB 0.612 39.072 38.487 -0.045 0.000 1.122 9 N HN 0.500 nan 8.380 nan 0.000 0.509 10 W N 3.753 124.967 121.300 -0.144 0.000 2.800 10 W HA 0.167 4.831 4.660 0.005 0.000 0.249 10 W C 1.151 177.612 176.519 -0.097 0.000 1.294 10 W CA -0.324 56.944 57.345 -0.128 0.000 1.402 10 W CB -0.706 28.682 29.460 -0.120 0.000 1.126 10 W HN 0.572 nan 8.180 nan 0.000 0.652 11 K N -1.419 119.031 120.400 0.082 0.000 1.844 11 K HA -0.305 4.017 4.320 0.003 0.000 0.160 11 K C -0.189 176.449 176.600 0.063 0.000 1.448 11 K CA 1.337 57.634 56.287 0.017 0.000 0.446 11 K CB -1.733 30.766 32.500 -0.001 0.000 0.635 11 K HN -0.140 nan 8.250 nan 0.000 0.848 12 L N 3.169 124.425 121.223 0.056 0.000 2.598 12 L HA 0.282 4.624 4.340 0.003 0.000 0.241 12 L C -1.095 175.823 176.870 0.080 0.000 1.244 12 L CA 0.434 55.314 54.840 0.068 0.000 1.198 12 L CB -0.772 41.312 42.059 0.041 0.000 1.448 12 L HN 0.310 nan 8.230 nan 0.000 0.406 13 N N 1.805 120.577 118.700 0.120 0.000 2.425 13 N HA 0.793 5.535 4.740 0.003 0.000 0.289 13 N C -0.657 174.924 175.510 0.118 0.000 1.074 13 N CA -0.413 52.684 53.050 0.078 0.000 0.905 13 N CB 2.483 40.978 38.487 0.014 0.000 1.586 13 N HN 0.323 nan 8.380 nan 0.000 0.490 14 G N 0.087 108.903 108.800 0.026 0.000 2.384 14 G HA2 0.403 4.364 3.960 0.003 0.000 0.300 14 G HA3 0.403 4.364 3.960 0.003 0.000 0.300 14 G C -1.541 173.197 174.900 -0.271 0.000 1.582 14 G CA -0.490 44.508 45.100 -0.169 0.000 0.875 14 G HN 0.629 nan 8.290 nan 0.000 0.628 15 S N -0.117 115.233 115.700 -0.582 0.000 2.588 15 S HA 0.576 5.047 4.470 0.003 0.000 0.269 15 S C 0.758 175.083 174.600 -0.458 0.000 1.157 15 S CA -0.472 57.542 58.200 -0.309 0.000 0.824 15 S CB 1.893 65.025 63.200 -0.112 0.000 1.126 15 S HN 0.691 nan 8.310 nan 0.000 0.464 16 K N 0.794 121.145 120.400 -0.081 0.000 2.103 16 K HA -0.166 4.156 4.320 0.003 0.000 0.207 16 K C 1.806 178.365 176.600 -0.068 0.000 1.048 16 K CA 2.243 58.530 56.287 -0.000 0.000 0.930 16 K CB -0.283 32.294 32.500 0.127 0.000 0.716 16 K HN 0.817 nan 8.250 nan 0.000 0.444 17 E N 0.932 121.088 120.200 -0.073 0.000 2.028 17 E HA -0.174 4.178 4.350 0.003 0.000 0.190 17 E C 2.056 178.589 176.600 -0.112 0.000 0.984 17 E CA 0.895 57.254 56.400 -0.069 0.000 0.800 17 E CB -0.321 29.347 29.700 -0.053 0.000 0.758 17 E HN 0.081 nan 8.360 nan 0.000 0.448 18 M N 1.675 121.176 119.600 -0.165 0.000 2.065 18 M HA -0.162 4.320 4.480 0.003 0.000 0.259 18 M C 2.233 178.388 176.300 -0.241 0.000 1.069 18 M CA 1.542 56.712 55.300 -0.216 0.000 1.110 18 M CB -0.246 32.198 32.600 -0.260 0.000 1.328 18 M HN 0.163 nan 8.290 nan 0.000 0.405 19 V N 0.161 119.923 119.914 -0.254 0.000 2.324 19 V HA -0.287 3.835 4.120 0.003 0.000 0.250 19 V C 2.553 178.636 176.094 -0.018 0.000 1.060 19 V CA 1.874 64.112 62.300 -0.103 0.000 1.042 19 V CB -0.961 30.793 31.823 -0.115 0.000 0.650 19 V HN 0.381 nan 8.190 nan 0.000 0.450 20 V N -0.144 119.747 119.914 -0.039 0.000 2.270 20 V HA -0.216 3.906 4.120 0.003 0.000 0.245 20 V C 2.295 178.377 176.094 -0.019 0.000 1.043 20 V CA 2.097 64.395 62.300 -0.003 0.000 1.014 20 V CB -0.718 31.104 31.823 -0.000 0.000 0.645 20 V HN 0.515 nan 8.190 nan 0.000 0.447 21 D N 0.109 120.476 120.400 -0.054 0.000 2.108 21 D HA -0.196 4.446 4.640 0.003 0.000 0.190 21 D C 2.005 178.266 176.300 -0.065 0.000 0.995 21 D CA 1.600 55.564 54.000 -0.059 0.000 0.834 21 D CB -0.547 40.204 40.800 -0.081 0.000 0.967 21 D HN 0.287 nan 8.370 nan 0.000 0.446 22 L N 0.824 121.972 121.223 -0.125 0.000 1.990 22 L HA -0.180 4.162 4.340 0.003 0.000 0.213 22 L C 2.326 179.177 176.870 -0.030 0.000 1.072 22 L CA 1.575 56.325 54.840 -0.150 0.000 0.755 22 L CB -0.701 41.127 42.059 -0.385 0.000 0.889 22 L HN 0.076 nan 8.230 nan 0.000 0.432 23 L N -0.549 120.698 121.223 0.039 0.000 2.131 23 L HA -0.207 4.134 4.340 0.003 0.000 0.210 23 L C 2.291 179.204 176.870 0.073 0.000 1.092 23 L CA 1.060 55.969 54.840 0.115 0.000 0.759 23 L CB -0.758 41.392 42.059 0.152 0.000 0.903 23 L HN 0.419 nan 8.230 nan 0.000 0.435 24 N N 0.260 118.983 118.700 0.039 0.000 2.173 24 N HA -0.082 4.660 4.740 0.003 0.000 0.184 24 N C 1.881 177.406 175.510 0.026 0.000 1.025 24 N CA 1.436 54.504 53.050 0.030 0.000 0.852 24 N CB -0.431 38.066 38.487 0.016 0.000 0.998 24 N HN 0.281 nan 8.380 nan 0.000 0.427 25 G N 2.068 110.876 108.800 0.015 0.000 2.418 25 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 25 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 25 G C 1.496 176.417 174.900 0.035 0.000 1.158 25 G CA 0.297 45.406 45.100 0.014 0.000 0.771 25 G HN 0.169 nan 8.290 nan 0.000 0.545 26 L N 1.395 122.652 121.223 0.057 0.000 1.990 26 L HA -0.103 4.239 4.340 0.003 0.000 0.213 26 L C 2.379 179.295 176.870 0.078 0.000 1.072 26 L CA 2.198 57.098 54.840 0.100 0.000 0.755 26 L CB -1.335 40.819 42.059 0.159 0.000 0.889 26 L HN 0.234 nan 8.230 nan 0.000 0.432 27 N N -0.605 118.135 118.700 0.067 0.000 2.223 27 N HA -0.111 4.631 4.740 0.003 0.000 0.185 27 N C 1.730 177.260 175.510 0.033 0.000 1.016 27 N CA 1.355 54.435 53.050 0.050 0.000 0.863 27 N CB 0.002 38.517 38.487 0.046 0.000 0.983 27 N HN 0.426 nan 8.380 nan 0.000 0.429 28 A N 0.957 123.795 122.820 0.029 0.000 1.858 28 A HA -0.116 4.206 4.320 0.003 0.000 0.216 28 A C 1.936 179.530 177.584 0.017 0.000 1.190 28 A CA 1.375 53.424 52.037 0.020 0.000 0.617 28 A CB -0.577 18.433 19.000 0.016 0.000 0.827 28 A HN 0.311 nan 8.150 nan 0.000 0.443 29 E N 0.158 120.370 120.200 0.021 0.000 2.204 29 E HA -0.119 4.233 4.350 0.003 0.000 0.195 29 E C 1.659 178.264 176.600 0.008 0.000 0.990 29 E CA 0.811 57.220 56.400 0.015 0.000 0.821 29 E CB -0.350 29.363 29.700 0.021 0.000 0.750 29 E HN 0.666 nan 8.360 nan 0.000 0.477 30 L N 1.097 122.327 121.223 0.012 0.000 2.592 30 L HA 0.078 4.420 4.340 0.003 0.000 0.227 30 L C 1.094 177.965 176.870 0.001 0.000 1.127 30 L CA -0.181 54.659 54.840 -0.000 0.000 0.884 30 L CB -0.013 42.048 42.059 0.003 0.000 1.065 30 L HN -0.067 nan 8.230 nan 0.000 0.457 31 E N 1.565 121.769 120.200 0.006 0.000 2.752 31 E HA -0.089 4.263 4.350 0.003 0.000 0.241 31 E C 1.172 177.773 176.600 0.002 0.000 1.016 31 E CA 1.056 57.460 56.400 0.006 0.000 0.952 31 E CB 0.269 29.973 29.700 0.007 0.000 0.921 31 E HN 0.472 nan 8.360 nan 0.000 0.515 32 G N 2.994 111.795 108.800 0.002 0.000 2.205 32 G HA2 -0.304 3.658 3.960 0.003 0.000 0.261 32 G HA3 -0.304 3.658 3.960 0.003 0.000 0.261 32 G C 0.420 175.318 174.900 -0.003 0.000 0.980 32 G CA 0.191 45.291 45.100 0.000 0.000 0.632 32 G HN 0.517 nan 8.290 nan 0.000 0.533 33 V N 2.192 122.101 119.914 -0.008 0.000 2.529 33 V HA 0.482 4.604 4.120 0.003 0.000 0.292 33 V C 0.869 176.957 176.094 -0.010 0.000 1.028 33 V CA 1.136 63.426 62.300 -0.017 0.000 1.074 33 V CB 1.105 32.910 31.823 -0.030 0.000 0.958 33 V HN 0.398 nan 8.190 nan 0.000 0.481 34 T N 2.751 117.299 114.554 -0.009 0.000 2.930 34 T HA 0.682 5.034 4.350 0.003 0.000 0.290 34 T C 0.788 175.489 174.700 0.002 0.000 1.052 34 T CA 0.248 62.355 62.100 0.012 0.000 1.017 34 T CB 1.677 70.556 68.868 0.019 0.000 1.137 34 T HN 1.227 nan 8.240 nan 0.000 0.511 35 G N 0.130 108.967 108.800 0.062 0.000 2.132 35 G HA2 -0.093 3.869 3.960 0.003 0.000 0.234 35 G HA3 -0.093 3.869 3.960 0.003 0.000 0.234 35 G C -0.152 174.576 174.900 -0.288 0.000 0.989 35 G CA -0.020 45.065 45.100 -0.026 0.000 0.676 35 G HN 1.305 nan 8.290 nan 0.000 0.522 36 V N -2.608 117.280 119.914 -0.044 0.000 2.891 36 V HA 0.652 4.774 4.120 0.003 0.000 0.304 36 V C -1.273 174.928 176.094 0.178 0.000 1.171 36 V CA -1.587 60.676 62.300 -0.062 0.000 0.943 36 V CB 2.139 33.878 31.823 -0.139 0.000 1.037 36 V HN 0.019 nan 8.190 nan 0.000 0.427 37 D N 2.487 123.011 120.400 0.207 0.000 2.359 37 D HA 0.560 5.201 4.640 0.003 0.000 0.230 37 D C -0.298 176.017 176.300 0.024 0.000 1.118 37 D CA 0.086 54.149 54.000 0.105 0.000 0.844 37 D CB 1.916 42.778 40.800 0.103 0.000 1.059 37 D HN 0.445 nan 8.370 nan 0.000 0.493 38 V N 1.790 121.707 119.914 0.005 0.000 2.472 38 V HA 0.762 4.884 4.120 0.003 0.000 0.290 38 V C 0.279 176.402 176.094 0.048 0.000 1.037 38 V CA -0.592 61.727 62.300 0.032 0.000 0.908 38 V CB 1.434 33.271 31.823 0.024 0.000 0.985 38 V HN 0.662 nan 8.190 nan 0.000 0.454 39 A N 4.351 127.240 122.820 0.114 0.000 2.454 39 A HA 0.952 5.274 4.320 0.003 0.000 0.302 39 A C -0.822 176.808 177.584 0.077 0.000 1.079 39 A CA -0.581 51.465 52.037 0.016 0.000 0.731 39 A CB 2.195 21.120 19.000 -0.124 0.000 1.299 39 A HN 1.402 nan 8.150 nan 0.000 0.413 40 V N -1.733 118.149 119.914 -0.055 0.000 2.735 40 V HA 0.934 5.056 4.120 0.003 0.000 0.310 40 V C -0.139 175.718 176.094 -0.396 0.000 1.061 40 V CA -0.329 61.848 62.300 -0.206 0.000 0.913 40 V CB 1.453 33.179 31.823 -0.162 0.000 1.005 40 V HN 1.911 nan 8.190 nan 0.000 0.428 41 A N 5.051 127.527 122.820 -0.572 0.000 2.536 41 A HA 0.914 5.235 4.320 0.003 0.000 0.329 41 A C -2.813 174.334 177.584 -0.728 0.000 1.321 41 A CA -1.647 50.097 52.037 -0.489 0.000 0.804 41 A CB 0.629 19.467 19.000 -0.270 0.000 1.126 41 A HN 0.734 nan 8.150 nan 0.000 0.480 42 P HA 0.459 nan 4.420 nan 0.000 0.278 42 P C -2.775 174.382 177.300 -0.239 0.000 1.266 42 P CA -1.671 61.009 63.100 -0.700 0.000 0.807 42 P CB 0.134 31.452 31.700 -0.636 0.000 1.094 43 P HA 0.031 nan 4.420 nan 0.000 0.269 43 P C 0.522 177.785 177.300 -0.062 0.000 1.215 43 P CA 0.189 63.295 63.100 0.010 0.000 0.780 43 P CB 0.208 31.996 31.700 0.146 0.000 0.898 44 A N 2.827 125.579 122.820 -0.115 0.000 1.948 44 A HA -0.201 4.121 4.320 0.003 0.000 0.220 44 A C 1.942 179.381 177.584 -0.241 0.000 1.177 44 A CA 1.711 53.644 52.037 -0.174 0.000 0.636 44 A CB -1.603 17.309 19.000 -0.147 0.000 0.815 44 A HN 0.571 nan 8.150 nan 0.000 0.449 45 L N -2.312 118.745 121.223 -0.276 0.000 2.261 45 L HA -0.132 4.209 4.340 0.003 0.000 0.216 45 L C 1.201 177.698 176.870 -0.621 0.000 1.114 45 L CA 0.846 55.403 54.840 -0.470 0.000 0.777 45 L CB -0.305 41.386 42.059 -0.614 0.000 0.910 45 L HN 0.425 nan 8.230 nan 0.000 0.440 46 F N -2.644 117.232 119.950 -0.123 0.000 2.668 46 F HA 0.144 4.672 4.527 0.003 0.000 0.301 46 F C 1.611 177.310 175.800 -0.169 0.000 1.106 46 F CA -0.145 57.793 58.000 -0.104 0.000 1.289 46 F CB -0.243 38.747 39.000 -0.016 0.000 1.006 46 F HN -0.275 nan 8.300 nan 0.000 0.535 47 V N -0.110 119.705 119.914 -0.166 0.000 2.379 47 V HA -0.239 3.882 4.120 0.003 0.000 0.245 47 V C 2.411 178.353 176.094 -0.253 0.000 1.044 47 V CA 2.120 64.264 62.300 -0.259 0.000 1.036 47 V CB -0.229 31.343 31.823 -0.419 0.000 0.664 47 V HN 0.320 nan 8.190 nan 0.000 0.453 48 D N 0.180 120.356 120.400 -0.373 0.000 2.087 48 D HA -0.194 4.448 4.640 0.003 0.000 0.192 48 D C 2.241 178.582 176.300 0.068 0.000 0.993 48 D CA 1.666 55.607 54.000 -0.099 0.000 0.828 48 D CB -0.204 40.564 40.800 -0.053 0.000 0.968 48 D HN 0.336 nan 8.370 nan 0.000 0.448 49 L N 0.376 121.645 121.223 0.077 0.000 1.990 49 L HA -0.248 4.094 4.340 0.003 0.000 0.213 49 L C 2.642 179.575 176.870 0.104 0.000 1.072 49 L CA 1.749 56.666 54.840 0.129 0.000 0.755 49 L CB -0.517 41.681 42.059 0.232 0.000 0.889 49 L HN 0.074 nan 8.230 nan 0.000 0.432 50 A N -0.559 122.312 122.820 0.085 0.000 1.908 50 A HA -0.313 4.009 4.320 0.003 0.000 0.218 50 A C 2.199 179.815 177.584 0.054 0.000 1.181 50 A CA 2.094 54.163 52.037 0.054 0.000 0.627 50 A CB -0.695 18.288 19.000 -0.029 0.000 0.818 50 A HN 0.621 nan 8.150 nan 0.000 0.445 51 E N -0.325 119.916 120.200 0.069 0.000 2.077 51 E HA -0.228 4.124 4.350 0.003 0.000 0.193 51 E C 2.266 178.917 176.600 0.085 0.000 0.989 51 E CA 1.155 57.612 56.400 0.095 0.000 0.800 51 E CB -0.154 29.655 29.700 0.182 0.000 0.746 51 E HN 0.621 nan 8.360 nan 0.000 0.452 52 R N -0.249 120.308 120.500 0.094 0.000 2.075 52 R HA -0.065 4.277 4.340 0.003 0.000 0.232 52 R C 2.522 178.859 176.300 0.061 0.000 1.126 52 R CA 1.830 57.975 56.100 0.075 0.000 0.963 52 R CB -0.360 29.988 30.300 0.080 0.000 0.858 52 R HN 0.203 nan 8.270 nan 0.000 0.435 53 T N 1.704 116.297 114.554 0.065 0.000 2.708 53 T HA -0.091 4.261 4.350 0.003 0.000 0.266 53 T C 1.909 176.640 174.700 0.052 0.000 1.037 53 T CA 1.056 63.191 62.100 0.058 0.000 1.146 53 T CB -0.141 68.767 68.868 0.068 0.000 0.865 53 T HN 0.116 nan 8.240 nan 0.000 0.435 54 L N 0.589 121.844 121.223 0.054 0.000 2.027 54 L HA -0.109 4.233 4.340 0.003 0.000 0.206 54 L C 2.969 179.861 176.870 0.036 0.000 1.074 54 L CA 1.217 56.084 54.840 0.046 0.000 0.745 54 L CB -1.104 40.980 42.059 0.042 0.000 0.898 54 L HN 0.273 nan 8.230 nan 0.000 0.433 55 T N -1.017 113.559 114.554 0.036 0.000 2.684 55 T HA -0.201 4.151 4.350 0.003 0.000 0.267 55 T C 1.839 176.554 174.700 0.025 0.000 1.036 55 T CA 1.194 63.310 62.100 0.027 0.000 1.148 55 T CB -0.169 68.716 68.868 0.028 0.000 0.863 55 T HN 0.252 nan 8.240 nan 0.000 0.436 56 E N 1.077 121.294 120.200 0.029 0.000 2.097 56 E HA -0.124 4.228 4.350 0.003 0.000 0.196 56 E C 2.318 178.932 176.600 0.022 0.000 1.000 56 E CA 1.328 57.743 56.400 0.025 0.000 0.804 56 E CB -0.340 29.377 29.700 0.028 0.000 0.740 56 E HN 0.497 nan 8.360 nan 0.000 0.454 57 A N -0.283 122.552 122.820 0.026 0.000 2.206 57 A HA 0.155 4.477 4.320 0.003 0.000 0.211 57 A C 1.653 179.249 177.584 0.020 0.000 1.158 57 A CA 1.145 53.196 52.037 0.024 0.000 0.761 57 A CB -0.393 18.625 19.000 0.030 0.000 0.801 57 A HN 0.310 nan 8.150 nan 0.000 0.473 58 G N -0.077 108.734 108.800 0.019 0.000 2.258 58 G HA2 -0.267 3.695 3.960 0.003 0.000 0.274 58 G HA3 -0.267 3.695 3.960 0.003 0.000 0.274 58 G C 0.431 175.340 174.900 0.015 0.000 1.021 58 G CA 0.779 45.888 45.100 0.014 0.000 0.798 58 G HN 1.118 nan 8.290 nan 0.000 0.507 59 S N -0.723 114.989 115.700 0.021 0.000 2.579 59 S HA 0.569 5.041 4.470 0.003 0.000 0.275 59 S C 1.520 176.130 174.600 0.016 0.000 1.345 59 S CA 0.767 58.981 58.200 0.023 0.000 1.031 59 S CB 1.046 64.267 63.200 0.035 0.000 0.892 59 S HN 1.573 nan 8.310 nan 0.000 0.529 60 A N 4.686 127.515 122.820 0.014 0.000 2.348 60 A HA 0.372 4.694 4.320 0.003 0.000 0.224 60 A C 0.706 178.291 177.584 0.001 0.000 1.227 60 A CA -0.356 51.683 52.037 0.004 0.000 0.885 60 A CB -0.328 18.672 19.000 0.001 0.000 0.933 60 A HN 0.813 nan 8.150 nan 0.000 0.506 61 I N 1.389 121.970 120.570 0.017 0.000 2.775 61 I HA -0.031 4.140 4.170 0.003 0.000 0.290 61 I C -0.004 176.105 176.117 -0.012 0.000 1.203 61 I CA 0.576 61.890 61.300 0.023 0.000 1.433 61 I CB 0.519 38.558 38.000 0.065 0.000 1.354 61 I HN 0.196 nan 8.210 nan 0.000 0.579 62 I N 6.200 126.738 120.570 -0.053 0.000 2.532 62 I HA 0.144 4.316 4.170 0.003 0.000 0.292 62 I C -0.166 175.889 176.117 -0.103 0.000 1.014 62 I CA -0.553 60.679 61.300 -0.113 0.000 1.340 62 I CB 1.251 39.089 38.000 -0.270 0.000 1.422 62 I HN 0.337 nan 8.210 nan 0.000 0.528 63 L N 4.961 126.134 121.223 -0.084 0.000 2.282 63 L HA 0.696 5.037 4.340 0.003 0.000 0.288 63 L C 0.141 176.964 176.870 -0.079 0.000 1.033 63 L CA 0.398 55.188 54.840 -0.084 0.000 0.807 63 L CB 0.991 43.024 42.059 -0.044 0.000 1.209 63 L HN 0.675 nan 8.230 nan 0.000 0.423 64 G N 2.822 111.552 108.800 -0.117 0.000 3.042 64 G HA2 0.894 4.856 3.960 0.003 0.000 0.278 64 G HA3 0.894 4.856 3.960 0.003 0.000 0.278 64 G C -1.779 173.045 174.900 -0.127 0.000 1.371 64 G CA -0.192 44.864 45.100 -0.073 0.000 1.009 64 G HN 0.949 nan 8.290 nan 0.000 0.523 65 A N -1.463 121.295 122.820 -0.104 0.000 2.566 65 A HA 0.645 4.967 4.320 0.003 0.000 0.292 65 A C 0.082 177.600 177.584 -0.111 0.000 1.112 65 A CA -0.508 51.452 52.037 -0.129 0.000 0.707 65 A CB 1.369 20.305 19.000 -0.106 0.000 1.302 65 A HN 0.531 nan 8.150 nan 0.000 0.409 66 Q N -0.072 119.658 119.800 -0.116 0.000 2.403 66 Q HA 0.164 4.506 4.340 0.003 0.000 0.203 66 Q C -0.062 175.890 176.000 -0.080 0.000 0.932 66 Q CA 0.445 56.187 55.803 -0.102 0.000 0.945 66 Q CB 0.214 28.884 28.738 -0.114 0.000 1.045 66 Q HN 0.605 nan 8.270 nan 0.000 0.511 67 N N -1.003 117.650 118.700 -0.078 0.000 3.355 67 N HA 0.206 4.948 4.740 0.003 0.000 0.238 67 N C -1.898 173.567 175.510 -0.076 0.000 1.466 67 N CA -0.252 52.752 53.050 -0.078 0.000 0.882 67 N CB 1.559 39.994 38.487 -0.087 0.000 1.406 67 N HN -0.089 nan 8.380 nan 0.000 0.500 68 T N -0.233 114.271 114.554 -0.084 0.000 2.853 68 T HA 0.481 4.833 4.350 0.003 0.000 0.311 68 T C -1.970 172.685 174.700 -0.075 0.000 1.307 68 T CA -0.512 61.554 62.100 -0.056 0.000 1.019 68 T CB 0.990 69.838 68.868 -0.033 0.000 1.264 68 T HN 0.411 nan 8.240 nan 0.000 0.497 69 D N 1.132 121.519 120.400 -0.020 0.000 2.592 69 D HA 0.441 5.083 4.640 0.003 0.000 0.259 69 D C 0.683 176.958 176.300 -0.041 0.000 1.144 69 D CA -0.499 53.476 54.000 -0.042 0.000 1.080 69 D CB 1.503 42.292 40.800 -0.020 0.000 1.225 69 D HN 0.445 nan 8.370 nan 0.000 0.619 70 L N 0.542 121.646 121.223 -0.198 0.000 2.653 70 L HA 0.197 4.539 4.340 0.003 0.000 0.232 70 L C -0.427 175.878 176.870 -0.941 0.000 1.169 70 L CA 0.160 54.668 54.840 -0.555 0.000 0.951 70 L CB -0.491 41.335 42.059 -0.389 0.000 1.181 70 L HN 0.110 nan 8.230 nan 0.000 0.460 71 N N -1.869 116.552 118.700 -0.464 0.000 2.329 71 N HA 0.266 5.008 4.740 0.003 0.000 0.282 71 N C 0.064 175.658 175.510 0.139 0.000 1.198 71 N CA -0.710 52.153 53.050 -0.312 0.000 0.790 71 N CB 0.719 38.803 38.487 -0.671 0.000 1.579 71 N HN -0.232 nan 8.380 nan 0.000 0.475 72 N N -0.359 118.501 118.700 0.265 0.000 2.405 72 N HA 0.081 4.823 4.740 0.003 0.000 0.175 72 N C -0.443 175.162 175.510 0.159 0.000 1.051 72 N CA 0.525 53.703 53.050 0.213 0.000 0.899 72 N CB 0.192 38.788 38.487 0.181 0.000 1.000 72 N HN 0.683 nan 8.380 nan 0.000 0.451 73 S N -2.048 113.767 115.700 0.192 0.000 2.611 73 S HA 0.728 5.199 4.470 0.003 0.000 0.268 73 S C -0.135 174.663 174.600 0.330 0.000 1.156 73 S CA 0.016 58.342 58.200 0.210 0.000 0.817 73 S CB 1.969 65.251 63.200 0.136 0.000 1.122 73 S HN 0.431 nan 8.310 nan 0.000 0.466 74 G N 0.219 109.158 108.800 0.232 0.000 2.331 74 G HA2 0.499 4.461 3.960 0.003 0.000 0.479 74 G HA3 0.499 4.461 3.960 0.003 0.000 0.479 74 G C -0.185 174.616 174.900 -0.164 0.000 1.262 74 G CA -0.206 44.953 45.100 0.098 0.000 1.029 74 G HN 1.995 nan 8.290 nan 0.000 0.487 75 A N -0.123 122.325 122.820 -0.621 0.000 2.990 75 A HA 0.671 4.993 4.320 0.003 0.000 0.282 75 A C -0.539 176.428 177.584 -1.027 0.000 1.688 75 A CA 0.127 51.783 52.037 -0.635 0.000 1.391 75 A CB -1.143 17.571 19.000 -0.476 0.000 1.112 75 A HN 1.206 nan 8.150 nan 0.000 0.588 76 F N 0.521 120.476 119.950 0.009 0.000 2.872 76 F HA 0.193 4.723 4.527 0.005 0.000 0.365 76 F C 0.612 176.419 175.800 0.011 0.000 1.296 76 F CA -0.659 57.347 58.000 0.010 0.000 1.199 76 F CB 0.568 39.576 39.000 0.013 0.000 1.687 76 F HN 0.174 nan 8.300 nan 0.000 0.604 77 T N 1.339 115.944 114.554 0.084 0.000 2.849 77 T HA 0.307 4.659 4.350 0.003 0.000 0.289 77 T C 1.238 175.985 174.700 0.078 0.000 1.010 77 T CA 1.756 63.892 62.100 0.060 0.000 1.161 77 T CB 0.338 69.221 68.868 0.025 0.000 0.989 77 T HN 1.045 nan 8.240 nan 0.000 0.523 78 G N 3.420 112.257 108.800 0.061 0.000 2.179 78 G HA2 -0.226 3.735 3.960 0.003 0.000 0.260 78 G HA3 -0.226 3.735 3.960 0.003 0.000 0.260 78 G C -0.035 174.897 174.900 0.053 0.000 0.977 78 G CA 0.018 45.146 45.100 0.047 0.000 0.641 78 G HN 0.686 nan 8.290 nan 0.000 0.533 79 D N 0.236 120.688 120.400 0.087 0.000 2.358 79 D HA 0.518 5.160 4.640 0.003 0.000 0.244 79 D C 0.964 177.292 176.300 0.046 0.000 1.163 79 D CA 0.023 54.066 54.000 0.071 0.000 0.945 79 D CB 0.366 41.222 40.800 0.093 0.000 1.152 79 D HN 0.020 nan 8.370 nan 0.000 0.451 80 M N 0.965 120.580 119.600 0.024 0.000 2.080 80 M HA 0.139 4.621 4.480 0.003 0.000 0.350 80 M C -0.158 176.167 176.300 0.041 0.000 1.173 80 M CA -0.349 54.959 55.300 0.014 0.000 1.052 80 M CB 1.018 33.609 32.600 -0.016 0.000 1.577 80 M HN 0.186 nan 8.290 nan 0.000 0.455 81 S N 5.129 120.862 115.700 0.055 0.000 2.438 81 S HA 0.405 4.876 4.470 0.003 0.000 0.293 81 S C -1.872 172.756 174.600 0.048 0.000 1.141 81 S CA -1.485 56.763 58.200 0.081 0.000 1.080 81 S CB 1.173 64.427 63.200 0.090 0.000 0.978 81 S HN 0.388 nan 8.310 nan 0.000 0.479 82 P HA -0.045 nan 4.420 nan 0.000 0.215 82 P C 1.378 178.636 177.300 -0.070 0.000 1.153 82 P CA 1.444 64.496 63.100 -0.081 0.000 0.853 82 P CB 0.057 31.592 31.700 -0.274 0.000 0.788 83 A N -0.955 121.833 122.820 -0.054 0.000 1.933 83 A HA -0.204 4.118 4.320 0.003 0.000 0.218 83 A C 2.147 179.734 177.584 0.005 0.000 1.175 83 A CA 1.862 53.878 52.037 -0.035 0.000 0.628 83 A CB -1.408 17.584 19.000 -0.013 0.000 0.814 83 A HN 0.125 nan 8.150 nan 0.000 0.444 84 M N -0.935 118.693 119.600 0.047 0.000 2.254 84 M HA -0.003 4.478 4.480 0.003 0.000 0.265 84 M C 2.029 178.441 176.300 0.186 0.000 1.066 84 M CA 0.988 56.349 55.300 0.103 0.000 1.123 84 M CB -0.400 32.278 32.600 0.130 0.000 1.388 84 M HN 0.349 nan 8.290 nan 0.000 0.425 85 L N 0.105 121.402 121.223 0.124 0.000 2.083 85 L HA -0.209 4.133 4.340 0.003 0.000 0.209 85 L C 2.395 179.349 176.870 0.140 0.000 1.083 85 L CA 1.328 56.250 54.840 0.138 0.000 0.752 85 L CB -0.447 41.630 42.059 0.029 0.000 0.899 85 L HN 0.252 nan 8.230 nan 0.000 0.433 86 K N -0.237 120.192 120.400 0.049 0.000 2.147 86 K HA -0.218 4.104 4.320 0.003 0.000 0.205 86 K C 1.959 178.551 176.600 -0.014 0.000 1.049 86 K CA 1.118 57.407 56.287 0.004 0.000 0.936 86 K CB -0.040 32.437 32.500 -0.038 0.000 0.722 86 K HN 0.278 nan 8.250 nan 0.000 0.446 87 E N -0.448 119.722 120.200 -0.050 0.000 2.265 87 E HA -0.146 4.206 4.350 0.003 0.000 0.196 87 E C 0.524 176.897 176.600 -0.379 0.000 0.996 87 E CA 0.839 57.095 56.400 -0.240 0.000 0.832 87 E CB 0.122 29.604 29.700 -0.363 0.000 0.756 87 E HN 0.254 nan 8.360 nan 0.000 0.491 88 F N -0.998 118.935 119.950 -0.028 0.000 2.639 88 F HA 0.288 4.817 4.527 0.002 0.000 0.302 88 F C 1.336 177.119 175.800 -0.028 0.000 1.097 88 F CA 0.336 58.320 58.000 -0.026 0.000 1.294 88 F CB 1.160 40.143 39.000 -0.029 0.000 1.027 88 F HN 0.006 nan 8.300 nan 0.000 0.550 89 G N 0.908 109.761 108.800 0.088 0.000 2.153 89 G HA2 -0.178 3.784 3.960 0.003 0.000 0.252 89 G HA3 -0.178 3.784 3.960 0.003 0.000 0.252 89 G C 0.308 175.237 174.900 0.049 0.000 0.994 89 G CA -0.017 45.112 45.100 0.047 0.000 0.698 89 G HN 0.650 nan 8.290 nan 0.000 0.521 90 A N -0.245 122.614 122.820 0.065 0.000 2.401 90 A HA 0.758 5.080 4.320 0.003 0.000 0.259 90 A C 1.350 178.951 177.584 0.028 0.000 1.103 90 A CA 1.257 53.312 52.037 0.030 0.000 0.789 90 A CB 0.530 19.539 19.000 0.015 0.000 1.035 90 A HN 1.414 nan 8.150 nan 0.000 0.491 91 T N -1.154 113.438 114.554 0.064 0.000 3.010 91 T HA 0.216 4.567 4.350 0.003 0.000 0.252 91 T C 0.422 175.187 174.700 0.107 0.000 0.963 91 T CA 0.295 62.451 62.100 0.094 0.000 0.952 91 T CB -0.171 68.802 68.868 0.175 0.000 1.182 91 T HN 0.700 nan 8.240 nan 0.000 0.495 92 H N 2.043 121.073 119.070 -0.067 0.000 2.597 92 H HA 0.431 4.990 4.556 0.006 0.000 0.303 92 H C -0.733 174.548 175.328 -0.078 0.000 1.057 92 H CA -0.849 55.158 56.048 -0.067 0.000 1.261 92 H CB 0.960 30.697 29.762 -0.043 0.000 1.397 92 H HN 0.203 nan 8.280 nan 0.000 0.461 93 I N 5.424 125.973 120.570 -0.034 0.000 2.355 93 I HA 0.204 4.376 4.170 0.003 0.000 0.288 93 I C 0.596 176.686 176.117 -0.046 0.000 0.999 93 I CA -0.683 60.586 61.300 -0.052 0.000 1.163 93 I CB 0.952 38.901 38.000 -0.085 0.000 1.316 93 I HN 0.456 nan 8.210 nan 0.000 0.454 94 I N 7.339 127.892 120.570 -0.028 0.000 2.533 94 I HA 0.208 4.380 4.170 0.003 0.000 0.284 94 I C 0.363 176.476 176.117 -0.007 0.000 1.109 94 I CA 0.147 61.445 61.300 -0.002 0.000 1.412 94 I CB 0.328 38.331 38.000 0.005 0.000 1.396 94 I HN 0.517 nan 8.210 nan 0.000 0.543 95 I N 1.752 122.330 120.570 0.013 0.000 2.769 95 I HA 0.763 4.935 4.170 0.003 0.000 0.298 95 I C 0.697 176.832 176.117 0.031 0.000 1.128 95 I CA -0.857 60.443 61.300 0.001 0.000 1.031 95 I CB 2.093 40.082 38.000 -0.018 0.000 1.235 95 I HN 0.714 nan 8.210 nan 0.000 0.423 96 G N 2.148 110.959 108.800 0.017 0.000 2.155 96 G HA2 -0.274 3.688 3.960 0.003 0.000 0.257 96 G HA3 -0.274 3.688 3.960 0.003 0.000 0.257 96 G C 0.397 175.312 174.900 0.024 0.000 0.983 96 G CA 0.601 45.714 45.100 0.021 0.000 0.676 96 G HN 1.113 nan 8.290 nan 0.000 0.528 97 H N 1.307 120.364 119.070 -0.022 0.000 3.016 97 H HA 0.207 4.765 4.556 0.002 0.000 0.345 97 H C 2.112 177.421 175.328 -0.032 0.000 1.066 97 H CA 1.268 57.297 56.048 -0.032 0.000 1.390 97 H CB 0.895 30.646 29.762 -0.019 0.000 1.344 97 H HN 0.395 nan 8.280 nan 0.000 0.605 98 S N 2.795 118.268 115.700 -0.379 0.000 2.419 98 S HA -0.151 4.320 4.470 0.003 0.000 0.233 98 S C 1.554 176.113 174.600 -0.070 0.000 1.016 98 S CA 1.328 59.411 58.200 -0.196 0.000 0.974 98 S CB -0.085 62.948 63.200 -0.278 0.000 0.786 98 S HN 0.753 nan 8.310 nan 0.000 0.492 99 E N 1.153 121.462 120.200 0.181 0.000 2.106 99 E HA -0.042 4.310 4.350 0.003 0.000 0.192 99 E C 2.493 179.211 176.600 0.197 0.000 0.984 99 E CA 0.966 57.444 56.400 0.130 0.000 0.806 99 E CB -0.088 29.836 29.700 0.373 0.000 0.750 99 E HN 0.536 nan 8.360 nan 0.000 0.458 100 R N 0.314 120.979 120.500 0.275 0.000 2.153 100 R HA 0.043 4.385 4.340 0.003 0.000 0.218 100 R C 2.272 178.705 176.300 0.221 0.000 1.072 100 R CA 0.564 56.864 56.100 0.332 0.000 0.990 100 R CB -0.018 30.416 30.300 0.223 0.000 0.889 100 R HN 0.086 nan 8.270 nan 0.000 0.452 101 R N 0.438 120.997 120.500 0.098 0.000 2.073 101 R HA -0.092 4.250 4.340 0.003 0.000 0.229 101 R C 1.935 178.238 176.300 0.004 0.000 1.120 101 R CA 1.129 57.263 56.100 0.057 0.000 0.967 101 R CB -0.055 30.249 30.300 0.006 0.000 0.862 101 R HN 0.067 nan 8.270 nan 0.000 0.436 102 E N 0.032 120.163 120.200 -0.114 0.000 2.006 102 E HA -0.143 4.208 4.350 0.003 0.000 0.192 102 E C 1.788 178.306 176.600 -0.137 0.000 0.993 102 E CA 1.471 57.741 56.400 -0.216 0.000 0.808 102 E CB -0.276 29.121 29.700 -0.505 0.000 0.764 102 E HN 0.273 nan 8.360 nan 0.000 0.449 103 Y N -0.430 119.858 120.300 -0.020 0.000 2.242 103 Y HA -0.070 4.481 4.550 0.003 0.000 0.291 103 Y C 2.027 177.737 175.900 -0.316 0.000 1.137 103 Y CA 1.257 59.256 58.100 -0.168 0.000 1.181 103 Y CB -0.269 38.053 38.460 -0.229 0.000 0.989 103 Y HN 0.272 nan 8.280 nan 0.000 0.527 104 H N -0.822 118.374 119.070 0.210 0.000 2.594 104 H HA 0.521 5.079 4.556 0.004 0.000 0.279 104 H C 1.126 176.528 175.328 0.123 0.000 1.042 104 H CA 0.365 56.506 56.048 0.155 0.000 1.177 104 H CB 0.118 29.978 29.762 0.164 0.000 1.524 104 H HN 0.160 nan 8.280 nan 0.000 0.537 105 A N 1.850 124.760 122.820 0.150 0.000 2.560 105 A HA -0.246 4.076 4.320 0.003 0.000 0.299 105 A C 0.138 177.811 177.584 0.147 0.000 1.484 105 A CA 0.658 52.759 52.037 0.106 0.000 0.749 105 A CB -2.000 17.040 19.000 0.066 0.000 1.072 105 A HN 0.541 nan 8.150 nan 0.000 0.426 106 E N 1.231 121.553 120.200 0.203 0.000 2.194 106 E HA 0.383 4.735 4.350 0.003 0.000 0.284 106 E C 0.858 177.576 176.600 0.197 0.000 1.035 106 E CA 0.302 56.879 56.400 0.294 0.000 0.836 106 E CB 0.850 30.732 29.700 0.303 0.000 1.070 106 E HN 0.820 nan 8.360 nan 0.000 0.401 107 S N 2.413 118.236 115.700 0.205 0.000 2.645 107 S HA 0.088 4.560 4.470 0.003 0.000 0.266 107 S C 0.661 175.341 174.600 0.132 0.000 1.258 107 S CA -0.733 57.544 58.200 0.129 0.000 0.990 107 S CB 1.119 64.373 63.200 0.089 0.000 0.967 107 S HN 0.368 nan 8.310 nan 0.000 0.556 108 D N 0.579 121.025 120.400 0.077 0.000 2.149 108 D HA -0.110 4.532 4.640 0.003 0.000 0.198 108 D C 1.733 178.076 176.300 0.072 0.000 0.990 108 D CA 1.359 55.391 54.000 0.053 0.000 0.839 108 D CB -0.288 40.527 40.800 0.024 0.000 0.948 108 D HN 0.788 nan 8.370 nan 0.000 0.460 109 E N -0.641 119.612 120.200 0.089 0.000 2.051 109 E HA -0.167 4.185 4.350 0.003 0.000 0.192 109 E C 1.967 178.675 176.600 0.180 0.000 0.991 109 E CA 0.458 56.918 56.400 0.100 0.000 0.799 109 E CB -0.097 29.650 29.700 0.079 0.000 0.748 109 E HN 0.123 nan 8.360 nan 0.000 0.449 110 F N 1.267 121.224 119.950 0.010 0.000 2.075 110 F HA -0.193 4.336 4.527 0.003 0.000 0.297 110 F C 2.199 178.016 175.800 0.029 0.000 1.113 110 F CA 1.002 59.009 58.000 0.011 0.000 1.218 110 F CB -0.786 38.221 39.000 0.013 0.000 0.984 110 F HN -0.158 nan 8.300 nan 0.000 0.472 111 V N 0.493 120.433 119.914 0.044 0.000 2.469 111 V HA -0.312 3.810 4.120 0.003 0.000 0.251 111 V C 2.705 178.813 176.094 0.022 0.000 1.064 111 V CA 1.733 64.000 62.300 -0.055 0.000 1.066 111 V CB -1.703 30.122 31.823 0.004 0.000 0.667 111 V HN 0.457 nan 8.190 nan 0.000 0.461 112 A N -0.500 122.354 122.820 0.055 0.000 1.929 112 A HA -0.173 4.149 4.320 0.003 0.000 0.216 112 A C 2.303 179.959 177.584 0.120 0.000 1.176 112 A CA 1.624 53.703 52.037 0.071 0.000 0.628 112 A CB -0.365 18.648 19.000 0.022 0.000 0.816 112 A HN 0.510 nan 8.150 nan 0.000 0.444 113 K N 0.060 120.517 120.400 0.095 0.000 2.057 113 K HA -0.129 4.193 4.320 0.003 0.000 0.207 113 K C 2.014 178.665 176.600 0.085 0.000 1.049 113 K CA 1.633 57.974 56.287 0.091 0.000 0.931 113 K CB -0.132 32.430 32.500 0.103 0.000 0.714 113 K HN 0.423 nan 8.250 nan 0.000 0.440 114 K N -0.088 120.316 120.400 0.006 0.000 2.057 114 K HA -0.161 4.161 4.320 0.003 0.000 0.207 114 K C 1.984 178.636 176.600 0.087 0.000 1.049 114 K CA 1.335 57.620 56.287 -0.004 0.000 0.931 114 K CB -0.241 32.161 32.500 -0.164 0.000 0.714 114 K HN 0.073 nan 8.250 nan 0.000 0.440 115 F N 1.774 121.711 119.950 -0.022 0.000 2.126 115 F HA -0.237 4.288 4.527 -0.003 0.000 0.299 115 F C 2.243 178.049 175.800 0.010 0.000 1.096 115 F CA 1.520 59.511 58.000 -0.015 0.000 1.255 115 F CB -0.275 38.715 39.000 -0.017 0.000 0.997 115 F HN -0.016 nan 8.300 nan 0.000 0.479 116 A N -0.392 122.609 122.820 0.303 0.000 1.898 116 A HA -0.182 4.140 4.320 0.003 0.000 0.216 116 A C 2.100 179.780 177.584 0.161 0.000 1.181 116 A CA 1.406 53.575 52.037 0.220 0.000 0.620 116 A CB -1.478 17.639 19.000 0.194 0.000 0.819 116 A HN 0.464 nan 8.150 nan 0.000 0.442 117 F N 0.657 120.595 119.950 -0.021 0.000 2.171 117 F HA -0.086 4.441 4.527 0.001 0.000 0.300 117 F C 1.932 177.679 175.800 -0.089 0.000 1.090 117 F CA 1.096 59.065 58.000 -0.052 0.000 1.293 117 F CB -0.375 38.589 39.000 -0.061 0.000 1.013 117 F HN 0.122 nan 8.300 nan 0.000 0.486 118 L N -0.295 120.856 121.223 -0.121 0.000 2.046 118 L HA -0.238 4.104 4.340 0.003 0.000 0.208 118 L C 2.561 179.263 176.870 -0.280 0.000 1.077 118 L CA 1.209 55.888 54.840 -0.269 0.000 0.747 118 L CB -0.677 41.216 42.059 -0.277 0.000 0.896 118 L HN -0.025 nan 8.230 nan 0.000 0.432 119 K N 0.131 120.382 120.400 -0.248 0.000 2.057 119 K HA -0.213 4.109 4.320 0.003 0.000 0.207 119 K C 1.853 178.369 176.600 -0.140 0.000 1.049 119 K CA 1.194 57.363 56.287 -0.196 0.000 0.931 119 K CB -0.336 32.091 32.500 -0.122 0.000 0.714 119 K HN 0.362 nan 8.250 nan 0.000 0.440 120 E N 0.687 120.814 120.200 -0.120 0.000 2.338 120 E HA -0.103 4.249 4.350 0.003 0.000 0.197 120 E C 0.639 177.129 176.600 -0.183 0.000 1.007 120 E CA 0.550 56.890 56.400 -0.101 0.000 0.849 120 E CB 0.189 29.878 29.700 -0.018 0.000 0.774 120 E HN 0.214 nan 8.360 nan 0.000 0.506 121 N N -0.416 118.113 118.700 -0.285 0.000 2.214 121 N HA 0.049 4.790 4.740 0.003 0.000 0.214 121 N C 0.507 175.895 175.510 -0.204 0.000 1.132 121 N CA 0.696 53.569 53.050 -0.295 0.000 0.856 121 N CB 1.321 39.528 38.487 -0.467 0.000 1.020 121 N HN 0.249 nan 8.380 nan 0.000 0.509 122 G N 0.910 109.607 108.800 -0.171 0.000 2.168 122 G HA2 -0.237 3.725 3.960 0.003 0.000 0.257 122 G HA3 -0.237 3.725 3.960 0.003 0.000 0.257 122 G C -0.059 174.753 174.900 -0.147 0.000 0.997 122 G CA 0.116 45.135 45.100 -0.136 0.000 0.708 122 G HN 0.152 nan 8.290 nan 0.000 0.520 123 L N 0.039 121.149 121.223 -0.188 0.000 2.387 123 L HA 0.659 5.001 4.340 0.003 0.000 0.266 123 L C 0.858 177.581 176.870 -0.246 0.000 1.059 123 L CA -0.129 54.597 54.840 -0.189 0.000 0.801 123 L CB 1.174 43.117 42.059 -0.192 0.000 1.223 123 L HN 0.054 nan 8.230 nan 0.000 0.456 124 T N 3.294 117.676 114.554 -0.286 0.000 2.753 124 T HA 0.388 4.740 4.350 0.003 0.000 0.297 124 T C -2.394 172.083 174.700 -0.373 0.000 0.981 124 T CA -1.014 60.852 62.100 -0.391 0.000 0.956 124 T CB 1.316 69.791 68.868 -0.654 0.000 0.936 124 T HN 0.261 nan 8.240 nan 0.000 0.463 125 P HA 0.295 nan 4.420 nan 0.000 0.279 125 P C -0.830 176.370 177.300 -0.167 0.000 1.239 125 P CA -0.478 62.413 63.100 -0.349 0.000 0.789 125 P CB 0.752 31.998 31.700 -0.755 0.000 0.933 126 V N 4.883 124.759 119.914 -0.062 0.000 2.250 126 V HA 0.140 4.262 4.120 0.003 0.000 0.268 126 V C 0.086 176.215 176.094 0.058 0.000 1.043 126 V CA -0.624 61.686 62.300 0.016 0.000 0.814 126 V CB 0.562 32.407 31.823 0.037 0.000 1.072 126 V HN 0.412 nan 8.190 nan 0.000 0.451 127 L N 5.206 126.503 121.223 0.123 0.000 2.418 127 L HA 0.312 4.654 4.340 0.003 0.000 0.274 127 L C 0.097 177.000 176.870 0.056 0.000 1.135 127 L CA 0.683 55.607 54.840 0.140 0.000 0.870 127 L CB 0.257 42.453 42.059 0.228 0.000 1.154 127 L HN 0.607 nan 8.230 nan 0.000 0.462 128 C N 7.118 126.430 119.300 0.020 0.000 2.307 128 C HA 0.617 5.079 4.460 0.003 0.000 0.340 128 C C 0.319 175.270 174.990 -0.066 0.000 1.275 128 C CA -0.867 58.122 59.018 -0.048 0.000 1.811 128 C CB -0.814 26.870 27.740 -0.093 0.000 2.372 128 C HN 0.801 nan 8.230 nan 0.000 0.531 129 I N 1.346 121.873 120.570 -0.072 0.000 2.934 129 I HA 1.038 5.210 4.170 0.003 0.000 0.306 129 I C -0.108 175.971 176.117 -0.063 0.000 1.110 129 I CA -0.411 60.865 61.300 -0.039 0.000 1.019 129 I CB 2.341 40.350 38.000 0.015 0.000 1.227 129 I HN 0.746 nan 8.210 nan 0.000 0.434 130 G N 2.838 111.624 108.800 -0.024 0.000 2.384 130 G HA2 0.342 4.304 3.960 0.003 0.000 0.300 130 G HA3 0.342 4.304 3.960 0.003 0.000 0.300 130 G C -1.962 172.943 174.900 0.008 0.000 1.582 130 G CA -0.663 44.409 45.100 -0.047 0.000 0.875 130 G HN 0.973 nan 8.290 nan 0.000 0.628 131 E N 0.283 120.539 120.200 0.094 0.000 2.222 131 E HA 0.708 5.059 4.350 0.003 0.000 0.272 131 E C 0.594 177.287 176.600 0.155 0.000 0.982 131 E CA -0.061 56.417 56.400 0.131 0.000 0.842 131 E CB 1.671 31.495 29.700 0.207 0.000 1.144 131 E HN 0.859 nan 8.360 nan 0.000 0.397 132 S N 1.374 117.164 115.700 0.149 0.000 2.652 132 S HA 0.050 4.522 4.470 0.003 0.000 0.267 132 S C 0.770 175.556 174.600 0.311 0.000 1.201 132 S CA 0.225 58.538 58.200 0.189 0.000 0.996 132 S CB 0.706 63.964 63.200 0.097 0.000 1.054 132 S HN 0.619 nan 8.310 nan 0.000 0.561 133 D N 0.464 121.018 120.400 0.256 0.000 2.097 133 D HA 0.007 4.649 4.640 0.003 0.000 0.197 133 D C 2.098 178.402 176.300 0.008 0.000 0.984 133 D CA 1.737 55.796 54.000 0.099 0.000 0.826 133 D CB -0.667 40.168 40.800 0.058 0.000 0.973 133 D HN 0.637 nan 8.370 nan 0.000 0.460 134 A N 0.134 122.974 122.820 0.034 0.000 1.877 134 A HA -0.213 4.109 4.320 0.003 0.000 0.216 134 A C 2.164 179.762 177.584 0.024 0.000 1.186 134 A CA 1.675 53.721 52.037 0.014 0.000 0.620 134 A CB -0.764 18.248 19.000 0.019 0.000 0.822 134 A HN 0.338 nan 8.150 nan 0.000 0.443 135 Q N -0.885 118.948 119.800 0.055 0.000 2.226 135 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 135 Q C 1.976 178.017 176.000 0.068 0.000 0.975 135 Q CA 1.513 57.353 55.803 0.061 0.000 0.866 135 Q CB -0.247 28.538 28.738 0.077 0.000 0.915 135 Q HN 0.797 nan 8.270 nan 0.000 0.440 136 N N 0.297 119.045 118.700 0.080 0.000 2.135 136 N HA -0.155 4.587 4.740 0.003 0.000 0.186 136 N C 1.572 177.073 175.510 -0.014 0.000 1.027 136 N CA 0.900 53.988 53.050 0.063 0.000 0.849 136 N CB 0.188 38.703 38.487 0.047 0.000 1.002 136 N HN 0.041 nan 8.380 nan 0.000 0.425 137 E N 0.285 120.454 120.200 -0.051 0.000 2.085 137 E HA -0.117 4.235 4.350 0.003 0.000 0.194 137 E C 1.637 178.221 176.600 -0.026 0.000 0.994 137 E CA 1.133 57.499 56.400 -0.058 0.000 0.801 137 E CB -0.532 29.132 29.700 -0.060 0.000 0.743 137 E HN 0.515 nan 8.360 nan 0.000 0.453 138 A N -0.207 122.608 122.820 -0.008 0.000 2.209 138 A HA 0.184 4.506 4.320 0.003 0.000 0.212 138 A C 1.575 179.163 177.584 0.007 0.000 1.158 138 A CA 1.169 53.206 52.037 0.001 0.000 0.742 138 A CB -0.305 18.699 19.000 0.008 0.000 0.790 138 A HN 0.279 nan 8.150 nan 0.000 0.472 139 G N -0.562 108.246 108.800 0.013 0.000 2.212 139 G HA2 -0.227 3.734 3.960 0.003 0.000 0.255 139 G HA3 -0.227 3.734 3.960 0.003 0.000 0.255 139 G C 0.139 175.055 174.900 0.026 0.000 1.062 139 G CA 0.464 45.575 45.100 0.019 0.000 0.815 139 G HN 0.627 nan 8.290 nan 0.000 0.497 140 E N -0.620 119.602 120.200 0.037 0.000 2.501 140 E HA 0.095 4.447 4.350 0.003 0.000 0.201 140 E C 2.136 178.765 176.600 0.048 0.000 1.016 140 E CA 0.394 56.815 56.400 0.035 0.000 0.920 140 E CB 0.157 29.878 29.700 0.034 0.000 1.023 140 E HN 0.421 nan 8.360 nan 0.000 0.474 141 T N 1.739 116.336 114.554 0.072 0.000 2.565 141 T HA -0.247 4.105 4.350 0.003 0.000 0.265 141 T C 1.746 176.469 174.700 0.038 0.000 1.082 141 T CA 1.312 63.470 62.100 0.097 0.000 1.173 141 T CB -0.069 68.877 68.868 0.129 0.000 0.864 141 T HN 0.153 nan 8.240 nan 0.000 0.425 142 M N 0.649 120.247 119.600 -0.003 0.000 2.296 142 M HA 0.086 4.568 4.480 0.003 0.000 0.265 142 M C 2.721 178.984 176.300 -0.061 0.000 1.064 142 M CA 0.996 56.266 55.300 -0.051 0.000 1.109 142 M CB -1.446 31.125 32.600 -0.049 0.000 1.396 142 M HN 0.357 nan 8.290 nan 0.000 0.430 143 A N -0.079 122.726 122.820 -0.025 0.000 1.858 143 A HA -0.095 4.227 4.320 0.003 0.000 0.216 143 A C 2.390 179.955 177.584 -0.032 0.000 1.190 143 A CA 1.790 53.812 52.037 -0.024 0.000 0.617 143 A CB -0.968 18.032 19.000 -0.001 0.000 0.827 143 A HN 0.268 nan 8.150 nan 0.000 0.443 144 V N -0.414 119.496 119.914 -0.008 0.000 2.255 144 V HA -0.359 3.762 4.120 0.003 0.000 0.247 144 V C 2.704 178.784 176.094 -0.022 0.000 1.051 144 V CA 2.214 64.514 62.300 0.000 0.000 1.018 144 V CB -1.208 30.636 31.823 0.035 0.000 0.641 144 V HN 0.722 nan 8.190 nan 0.000 0.445 145 C N 0.318 119.603 119.300 -0.026 0.000 2.422 145 C HA -0.055 4.407 4.460 0.003 0.000 0.279 145 C C 3.054 177.946 174.990 -0.163 0.000 1.305 145 C CA 0.589 59.571 59.018 -0.060 0.000 1.757 145 C CB -1.508 26.188 27.740 -0.074 0.000 1.962 145 C HN 0.638 nan 8.230 nan 0.000 0.499 146 A N 0.446 123.126 122.820 -0.233 0.000 1.929 146 A HA -0.158 4.164 4.320 0.003 0.000 0.216 146 A C 2.347 179.820 177.584 -0.186 0.000 1.176 146 A CA 1.466 53.256 52.037 -0.412 0.000 0.628 146 A CB -0.594 18.163 19.000 -0.404 0.000 0.816 146 A HN 0.632 nan 8.150 nan 0.000 0.444 147 R N -0.217 120.227 120.500 -0.094 0.000 2.062 147 R HA -0.162 4.179 4.340 0.003 0.000 0.231 147 R C 2.258 178.535 176.300 -0.039 0.000 1.136 147 R CA 1.863 57.938 56.100 -0.041 0.000 0.948 147 R CB -0.386 29.901 30.300 -0.022 0.000 0.845 147 R HN 0.674 nan 8.270 nan 0.000 0.430 148 Q N 0.112 119.885 119.800 -0.045 0.000 2.170 148 Q HA -0.168 4.174 4.340 0.003 0.000 0.203 148 Q C 2.016 177.979 176.000 -0.062 0.000 0.976 148 Q CA 1.089 56.868 55.803 -0.040 0.000 0.858 148 Q CB -0.013 28.705 28.738 -0.032 0.000 0.907 148 Q HN 0.230 nan 8.270 nan 0.000 0.433 149 L N 0.704 121.880 121.223 -0.079 0.000 2.162 149 L HA -0.078 4.263 4.340 0.003 0.000 0.205 149 L C 1.297 178.129 176.870 -0.064 0.000 1.086 149 L CA 1.592 56.379 54.840 -0.088 0.000 0.778 149 L CB -0.077 41.929 42.059 -0.089 0.000 0.928 149 L HN 0.040 nan 8.230 nan 0.000 0.446 150 D N -0.499 119.892 120.400 -0.016 0.000 2.310 150 D HA -0.044 4.598 4.640 0.003 0.000 0.212 150 D C 2.161 178.447 176.300 -0.024 0.000 0.965 150 D CA 1.012 55.022 54.000 0.017 0.000 0.879 150 D CB 0.096 40.931 40.800 0.059 0.000 0.921 150 D HN 0.377 nan 8.370 nan 0.000 0.510 151 A N 0.161 122.956 122.820 -0.041 0.000 2.070 151 A HA -0.104 4.217 4.320 0.003 0.000 0.220 151 A C 2.299 179.842 177.584 -0.069 0.000 1.159 151 A CA 1.046 53.060 52.037 -0.039 0.000 0.656 151 A CB -0.139 18.843 19.000 -0.029 0.000 0.800 151 A HN 0.170 nan 8.150 nan 0.000 0.453 152 V N -0.578 119.254 119.914 -0.136 0.000 2.490 152 V HA -0.044 4.078 4.120 0.003 0.000 0.238 152 V C 2.294 178.298 176.094 -0.151 0.000 1.056 152 V CA 1.043 63.210 62.300 -0.222 0.000 1.075 152 V CB -0.623 30.881 31.823 -0.532 0.000 0.746 152 V HN 0.501 nan 8.190 nan 0.000 0.479 153 I N 1.192 121.687 120.570 -0.125 0.000 2.118 153 I HA -0.329 3.842 4.170 0.003 0.000 0.241 153 I C 2.021 178.115 176.117 -0.038 0.000 1.070 153 I CA 2.267 63.527 61.300 -0.067 0.000 1.327 153 I CB -0.568 37.417 38.000 -0.024 0.000 1.034 153 I HN 0.427 nan 8.210 nan 0.000 0.405 154 N N -0.980 117.706 118.700 -0.025 0.000 2.550 154 N HA -0.118 4.624 4.740 0.003 0.000 0.186 154 N C 1.547 177.050 175.510 -0.012 0.000 1.110 154 N CA 0.891 53.933 53.050 -0.013 0.000 0.912 154 N CB 0.160 38.645 38.487 -0.002 0.000 0.968 154 N HN 0.314 nan 8.380 nan 0.000 0.448 155 T N -0.618 113.926 114.554 -0.018 0.000 3.019 155 T HA 0.120 4.472 4.350 0.003 0.000 0.247 155 T C 1.299 176.000 174.700 0.002 0.000 0.992 155 T CA 0.384 62.480 62.100 -0.005 0.000 1.036 155 T CB 0.369 69.236 68.868 -0.001 0.000 1.063 155 T HN 0.047 nan 8.240 nan 0.000 0.476 156 Q N 0.203 119.999 119.800 -0.007 0.000 2.281 156 Q HA 0.452 4.793 4.340 0.003 0.000 0.215 156 Q C 0.689 176.695 176.000 0.009 0.000 0.867 156 Q CA 0.112 55.923 55.803 0.014 0.000 0.940 156 Q CB 1.336 30.095 28.738 0.035 0.000 1.111 156 Q HN 0.549 nan 8.270 nan 0.000 0.513 157 G N 0.281 109.076 108.800 -0.008 0.000 2.705 157 G HA2 -0.236 3.726 3.960 0.003 0.000 0.686 157 G HA3 -0.236 3.726 3.960 0.003 0.000 0.686 157 G C 0.510 175.403 174.900 -0.011 0.000 1.285 157 G CA -0.413 44.682 45.100 -0.007 0.000 0.800 157 G HN 0.129 nan 8.290 nan 0.000 0.611 158 V N -0.432 119.474 119.914 -0.013 0.000 2.332 158 V HA -0.187 3.934 4.120 0.003 0.000 0.248 158 V C 2.599 178.699 176.094 0.010 0.000 1.055 158 V CA 2.634 64.927 62.300 -0.011 0.000 1.038 158 V CB -0.773 31.042 31.823 -0.013 0.000 0.651 158 V HN 0.819 nan 8.190 nan 0.000 0.450 159 E N 1.634 121.844 120.200 0.017 0.000 2.233 159 E HA -0.276 4.076 4.350 0.003 0.000 0.199 159 E C 2.340 178.974 176.600 0.057 0.000 1.004 159 E CA 1.650 58.068 56.400 0.031 0.000 0.819 159 E CB -0.599 29.117 29.700 0.025 0.000 0.738 159 E HN 0.700 nan 8.360 nan 0.000 0.478 160 A N 1.434 124.295 122.820 0.068 0.000 2.032 160 A HA -0.147 4.174 4.320 0.003 0.000 0.221 160 A C 2.254 179.982 177.584 0.241 0.000 1.165 160 A CA 1.012 53.138 52.037 0.149 0.000 0.645 160 A CB -0.651 18.424 19.000 0.126 0.000 0.807 160 A HN 0.204 nan 8.150 nan 0.000 0.453 161 L N 0.312 121.619 121.223 0.140 0.000 2.610 161 L HA -0.013 4.329 4.340 0.003 0.000 0.232 161 L C 0.549 177.503 176.870 0.140 0.000 1.149 161 L CA -0.059 54.888 54.840 0.177 0.000 0.872 161 L CB -0.476 41.628 42.059 0.075 0.000 0.992 161 L HN 0.555 nan 8.230 nan 0.000 0.447 162 E N 0.310 120.569 120.200 0.097 0.000 2.316 162 E HA 0.336 4.688 4.350 0.003 0.000 0.275 162 E C 0.892 177.516 176.600 0.040 0.000 1.029 162 E CA 0.231 56.666 56.400 0.059 0.000 0.871 162 E CB 0.829 30.552 29.700 0.038 0.000 1.022 162 E HN 0.176 nan 8.360 nan 0.000 0.418 163 G N 1.731 110.544 108.800 0.021 0.000 2.157 163 G HA2 -0.235 3.727 3.960 0.003 0.000 0.248 163 G HA3 -0.235 3.727 3.960 0.003 0.000 0.248 163 G C 0.183 175.050 174.900 -0.055 0.000 0.979 163 G CA -0.031 45.056 45.100 -0.022 0.000 0.650 163 G HN 0.934 nan 8.290 nan 0.000 0.529 164 A N -0.602 122.222 122.820 0.006 0.000 2.299 164 A HA 0.912 5.234 4.320 0.003 0.000 0.332 164 A C -0.087 177.520 177.584 0.039 0.000 1.131 164 A CA -0.667 51.368 52.037 -0.003 0.000 0.844 164 A CB 1.104 20.212 19.000 0.180 0.000 1.251 164 A HN 0.712 nan 8.150 nan 0.000 0.486 165 I N 0.596 121.186 120.570 0.033 0.000 2.474 165 I HA 0.395 4.567 4.170 0.003 0.000 0.294 165 I C -0.953 175.218 176.117 0.089 0.000 1.005 165 I CA -0.305 61.032 61.300 0.062 0.000 1.113 165 I CB 1.819 39.854 38.000 0.058 0.000 1.289 165 I HN 0.444 nan 8.210 nan 0.000 0.436 166 I N 4.963 125.579 120.570 0.076 0.000 2.378 166 I HA 0.520 4.692 4.170 0.003 0.000 0.291 166 I C -0.013 176.123 176.117 0.032 0.000 0.992 166 I CA -0.415 60.918 61.300 0.054 0.000 1.154 166 I CB 1.848 39.863 38.000 0.026 0.000 1.315 166 I HN 0.597 nan 8.210 nan 0.000 0.448 167 A N 6.275 129.105 122.820 0.017 0.000 2.267 167 A HA 0.425 4.747 4.320 0.003 0.000 0.315 167 A C -1.163 176.388 177.584 -0.055 0.000 1.297 167 A CA -0.376 51.654 52.037 -0.012 0.000 0.865 167 A CB 0.288 19.274 19.000 -0.024 0.000 1.165 167 A HN 0.619 nan 8.150 nan 0.000 0.513 168 Y N 2.318 122.531 120.300 -0.145 0.000 2.383 168 Y HA 0.478 5.029 4.550 0.002 0.000 0.344 168 Y C -0.190 175.608 175.900 -0.171 0.000 0.986 168 Y CA -0.347 57.669 58.100 -0.140 0.000 1.175 168 Y CB 0.690 39.058 38.460 -0.154 0.000 1.152 168 Y HN 0.668 nan 8.280 nan 0.000 0.511 169 E N 9.087 128.674 120.200 -1.021 0.000 2.255 169 E HA 0.245 4.597 4.350 0.003 0.000 0.256 169 E C -2.855 173.147 176.600 -0.997 0.000 0.887 169 E CA -2.335 53.469 56.400 -0.993 0.000 0.782 169 E CB 1.705 31.023 29.700 -0.637 0.000 1.214 169 E HN 0.459 nan 8.360 nan 0.000 0.417 170 P HA 0.129 nan 4.420 nan 0.000 0.276 170 P C 0.825 177.598 177.300 -0.878 0.000 1.253 170 P CA -0.070 62.512 63.100 -0.864 0.000 0.766 170 P CB 1.082 32.176 31.700 -1.009 0.000 0.845 171 I N 3.269 123.524 120.570 -0.524 0.000 2.185 171 I HA -0.238 3.933 4.170 0.003 0.000 0.246 171 I C 2.122 178.096 176.117 -0.239 0.000 1.088 171 I CA 1.612 62.724 61.300 -0.314 0.000 1.347 171 I CB -0.644 37.284 38.000 -0.120 0.000 1.041 171 I HN 0.517 nan 8.210 nan 0.000 0.415 172 W N 0.964 122.245 121.300 -0.032 0.000 2.721 172 W HA 0.200 4.862 4.660 0.004 0.000 0.245 172 W C 1.757 178.281 176.519 0.010 0.000 1.276 172 W CA 0.629 57.972 57.345 -0.004 0.000 1.342 172 W CB -0.818 28.650 29.460 0.014 0.000 1.135 172 W HN 0.115 nan 8.180 nan 0.000 0.654 173 A N 0.810 123.388 122.820 -0.404 0.000 2.303 173 A HA 0.253 4.574 4.320 0.003 0.000 0.217 173 A C 0.827 178.309 177.584 -0.170 0.000 1.205 173 A CA -0.276 51.599 52.037 -0.271 0.000 0.875 173 A CB -0.388 18.272 19.000 -0.567 0.000 0.910 173 A HN 0.172 nan 8.150 nan 0.000 0.501 174 I N 1.205 121.661 120.570 -0.189 0.000 2.406 174 I HA 0.251 4.423 4.170 0.003 0.000 0.293 174 I C 1.462 177.566 176.117 -0.021 0.000 1.101 174 I CA 0.785 62.014 61.300 -0.118 0.000 1.334 174 I CB 0.138 38.061 38.000 -0.129 0.000 1.421 174 I HN 0.431 nan 8.210 nan 0.000 0.513 175 G N 4.295 113.094 108.800 -0.003 0.000 2.203 175 G HA2 -0.344 3.618 3.960 0.003 0.000 0.263 175 G HA3 -0.344 3.618 3.960 0.003 0.000 0.263 175 G C 0.765 175.691 174.900 0.044 0.000 1.012 175 G CA 0.854 45.971 45.100 0.028 0.000 0.749 175 G HN 0.725 nan 8.290 nan 0.000 0.512 176 T N -4.097 110.489 114.554 0.052 0.000 2.990 176 T HA 0.449 4.801 4.350 0.003 0.000 0.249 176 T C 2.410 177.163 174.700 0.089 0.000 1.039 176 T CA 1.550 63.699 62.100 0.082 0.000 1.036 176 T CB 0.516 69.458 68.868 0.122 0.000 0.994 176 T HN 2.054 nan 8.240 nan 0.000 0.489 177 G N 1.560 110.412 108.800 0.087 0.000 2.179 177 G HA2 -0.247 3.714 3.960 0.003 0.000 0.260 177 G HA3 -0.247 3.714 3.960 0.003 0.000 0.260 177 G C 0.254 175.231 174.900 0.128 0.000 0.977 177 G CA 0.221 45.377 45.100 0.094 0.000 0.641 177 G HN 0.634 nan 8.290 nan 0.000 0.533 178 K N 1.404 121.906 120.400 0.171 0.000 2.291 178 K HA 0.699 5.021 4.320 0.003 0.000 0.242 178 K C 0.646 177.444 176.600 0.331 0.000 1.098 178 K CA 0.411 56.850 56.287 0.254 0.000 1.036 178 K CB 0.010 32.694 32.500 0.308 0.000 1.655 178 K HN 0.609 nan 8.250 nan 0.000 0.432 179 A N 1.848 124.826 122.820 0.263 0.000 2.304 179 A HA 0.629 4.951 4.320 0.003 0.000 0.271 179 A C -0.068 177.728 177.584 0.354 0.000 1.091 179 A CA -0.378 51.825 52.037 0.276 0.000 0.812 179 A CB 0.511 19.692 19.000 0.302 0.000 1.056 179 A HN 0.686 nan 8.150 nan 0.000 0.489 180 A N 1.116 124.128 122.820 0.320 0.000 2.425 180 A HA 0.534 4.856 4.320 0.003 0.000 0.249 180 A C 0.985 178.680 177.584 0.186 0.000 1.084 180 A CA 0.350 52.587 52.037 0.333 0.000 0.781 180 A CB -0.475 18.681 19.000 0.261 0.000 1.019 180 A HN 1.645 nan 8.150 nan 0.000 0.490 181 T N -0.486 114.149 114.554 0.135 0.000 2.855 181 T HA 0.365 4.717 4.350 0.003 0.000 0.314 181 T C 1.292 175.955 174.700 -0.062 0.000 1.077 181 T CA 0.056 62.157 62.100 0.001 0.000 1.095 181 T CB 0.827 69.693 68.868 -0.003 0.000 0.987 181 T HN 1.291 nan 8.240 nan 0.000 0.546 182 A N 1.141 123.817 122.820 -0.241 0.000 2.070 182 A HA -0.048 4.274 4.320 0.003 0.000 0.220 182 A C 2.308 179.822 177.584 -0.117 0.000 1.159 182 A CA 0.992 52.872 52.037 -0.261 0.000 0.656 182 A CB -0.594 18.142 19.000 -0.440 0.000 0.800 182 A HN 0.893 nan 8.150 nan 0.000 0.453 183 E N 0.574 120.722 120.200 -0.086 0.000 2.076 183 E HA -0.128 4.224 4.350 0.003 0.000 0.190 183 E C 1.172 177.762 176.600 -0.018 0.000 0.979 183 E CA 1.122 57.494 56.400 -0.047 0.000 0.807 183 E CB -0.425 29.253 29.700 -0.036 0.000 0.761 183 E HN 0.588 nan 8.360 nan 0.000 0.454 184 D N 1.368 121.774 120.400 0.011 0.000 2.097 184 D HA -0.081 4.561 4.640 0.003 0.000 0.197 184 D C 1.959 178.287 176.300 0.047 0.000 0.984 184 D CA 1.471 55.504 54.000 0.055 0.000 0.826 184 D CB -0.299 40.581 40.800 0.133 0.000 0.973 184 D HN 0.121 nan 8.370 nan 0.000 0.460 185 A N 1.064 123.890 122.820 0.010 0.000 1.892 185 A HA -0.284 4.038 4.320 0.003 0.000 0.218 185 A C 2.188 179.704 177.584 -0.113 0.000 1.188 185 A CA 2.339 54.351 52.037 -0.043 0.000 0.631 185 A CB -0.762 18.033 19.000 -0.342 0.000 0.822 185 A HN 0.200 nan 8.150 nan 0.000 0.447 186 Q N -0.179 119.552 119.800 -0.114 0.000 2.119 186 Q HA -0.157 4.185 4.340 0.003 0.000 0.201 186 Q C 2.182 178.180 176.000 -0.004 0.000 0.972 186 Q CA 1.918 57.672 55.803 -0.083 0.000 0.847 186 Q CB -0.372 28.332 28.738 -0.056 0.000 0.903 186 Q HN 0.599 nan 8.270 nan 0.000 0.433 187 R N 0.286 120.786 120.500 -0.000 0.000 2.070 187 R HA -0.120 4.222 4.340 0.003 0.000 0.232 187 R C 2.210 178.513 176.300 0.005 0.000 1.138 187 R CA 1.926 58.031 56.100 0.008 0.000 0.936 187 R CB -0.660 29.645 30.300 0.009 0.000 0.839 187 R HN 0.494 nan 8.270 nan 0.000 0.429 188 I N -0.126 120.433 120.570 -0.019 0.000 2.208 188 I HA -0.296 3.876 4.170 0.003 0.000 0.245 188 I C 2.420 178.504 176.117 -0.055 0.000 1.097 188 I CA 1.529 62.760 61.300 -0.116 0.000 1.363 188 I CB -0.640 37.157 38.000 -0.338 0.000 1.051 188 I HN 0.348 nan 8.210 nan 0.000 0.413 189 H N 0.455 119.454 119.070 -0.119 0.000 2.423 189 H HA -0.068 4.490 4.556 0.004 0.000 0.297 189 H C 2.377 177.696 175.328 -0.016 0.000 1.075 189 H CA 1.003 57.027 56.048 -0.041 0.000 1.342 189 H CB 0.178 29.965 29.762 0.041 0.000 1.395 189 H HN 0.399 nan 8.280 nan 0.000 0.530 190 A N 1.086 123.976 122.820 0.117 0.000 1.929 190 A HA -0.145 4.177 4.320 0.003 0.000 0.216 190 A C 2.241 179.851 177.584 0.044 0.000 1.176 190 A CA 0.988 53.067 52.037 0.070 0.000 0.628 190 A CB -0.205 18.825 19.000 0.050 0.000 0.816 190 A HN 0.431 nan 8.150 nan 0.000 0.444 191 Q N -0.618 119.195 119.800 0.021 0.000 2.230 191 Q HA -0.005 4.336 4.340 0.003 0.000 0.202 191 Q C 1.917 177.928 176.000 0.020 0.000 0.963 191 Q CA 1.079 56.890 55.803 0.014 0.000 0.866 191 Q CB -0.215 28.517 28.738 -0.010 0.000 0.931 191 Q HN 0.733 nan 8.270 nan 0.000 0.452 192 I N 0.430 120.990 120.570 -0.017 0.000 2.233 192 I HA -0.232 3.940 4.170 0.003 0.000 0.243 192 I C 2.667 178.813 176.117 0.048 0.000 1.093 192 I CA 0.902 62.188 61.300 -0.023 0.000 1.380 192 I CB -0.211 37.730 38.000 -0.098 0.000 1.067 192 I HN 0.099 nan 8.210 nan 0.000 0.413 193 R N 1.078 121.602 120.500 0.040 0.000 2.091 193 R HA -0.201 4.141 4.340 0.003 0.000 0.238 193 R C 2.381 178.715 176.300 0.057 0.000 1.136 193 R CA 1.701 57.833 56.100 0.052 0.000 0.959 193 R CB -0.289 30.046 30.300 0.058 0.000 0.856 193 R HN 0.378 nan 8.270 nan 0.000 0.437 194 A N 0.370 123.225 122.820 0.058 0.000 1.908 194 A HA -0.242 4.080 4.320 0.003 0.000 0.218 194 A C 2.118 179.738 177.584 0.060 0.000 1.181 194 A CA 1.700 53.767 52.037 0.050 0.000 0.627 194 A CB -0.996 18.032 19.000 0.046 0.000 0.818 194 A HN 0.572 nan 8.150 nan 0.000 0.445 195 H N -0.015 119.047 119.070 -0.012 0.000 2.353 195 H HA -0.074 4.484 4.556 0.003 0.000 0.300 195 H C 1.933 177.252 175.328 -0.015 0.000 1.090 195 H CA 1.961 58.000 56.048 -0.016 0.000 1.327 195 H CB -0.093 29.655 29.762 -0.023 0.000 1.383 195 H HN 0.493 nan 8.280 nan 0.000 0.508 196 I N 0.724 121.336 120.570 0.071 0.000 2.202 196 I HA -0.195 3.977 4.170 0.003 0.000 0.242 196 I C 2.899 178.997 176.117 -0.032 0.000 1.091 196 I CA 0.938 62.245 61.300 0.012 0.000 1.368 196 I CB -0.466 37.564 38.000 0.050 0.000 1.058 196 I HN 0.215 nan 8.210 nan 0.000 0.410 197 A N -0.102 122.712 122.820 -0.010 0.000 2.178 197 A HA -0.198 4.124 4.320 0.003 0.000 0.218 197 A C 2.193 179.755 177.584 -0.036 0.000 1.157 197 A CA 1.202 53.231 52.037 -0.013 0.000 0.689 197 A CB -0.511 18.491 19.000 0.003 0.000 0.787 197 A HN 0.377 nan 8.150 nan 0.000 0.465 198 E N -0.168 119.990 120.200 -0.070 0.000 2.482 198 E HA -0.052 4.299 4.350 0.003 0.000 0.196 198 E C 1.146 177.694 176.600 -0.087 0.000 1.047 198 E CA 0.680 57.029 56.400 -0.085 0.000 0.869 198 E CB 0.054 29.676 29.700 -0.130 0.000 0.836 198 E HN 0.681 nan 8.360 nan 0.000 0.520 199 K N -1.130 119.221 120.400 -0.082 0.000 2.474 199 K HA 0.112 4.434 4.320 0.003 0.000 0.202 199 K C 0.133 176.711 176.600 -0.036 0.000 1.248 199 K CA 0.081 56.329 56.287 -0.064 0.000 0.946 199 K CB 1.137 33.589 32.500 -0.080 0.000 1.102 199 K HN -0.150 nan 8.250 nan 0.000 0.541 200 S N 0.808 116.491 115.700 -0.028 0.000 2.550 200 S HA 0.124 4.596 4.470 0.003 0.000 0.274 200 S C -0.401 174.197 174.600 -0.004 0.000 1.110 200 S CA -0.560 57.632 58.200 -0.012 0.000 1.013 200 S CB 0.970 64.167 63.200 -0.006 0.000 1.152 200 S HN 0.189 nan 8.310 nan 0.000 0.450 201 E N 2.899 123.099 120.200 -0.001 0.000 2.299 201 E HA 0.032 4.384 4.350 0.003 0.000 0.193 201 E C 2.015 178.622 176.600 0.012 0.000 0.998 201 E CA 0.830 57.234 56.400 0.006 0.000 0.851 201 E CB 0.063 29.766 29.700 0.006 0.000 0.795 201 E HN 0.700 nan 8.360 nan 0.000 0.492 202 A N 1.209 124.035 122.820 0.011 0.000 1.898 202 A HA -0.093 4.229 4.320 0.003 0.000 0.216 202 A C 2.481 180.077 177.584 0.019 0.000 1.181 202 A CA 0.880 52.925 52.037 0.014 0.000 0.620 202 A CB -0.484 18.522 19.000 0.011 0.000 0.819 202 A HN 0.087 nan 8.150 nan 0.000 0.442 203 V N -0.162 119.763 119.914 0.018 0.000 2.323 203 V HA -0.187 3.934 4.120 0.003 0.000 0.244 203 V C 3.078 179.189 176.094 0.029 0.000 1.041 203 V CA 1.801 64.115 62.300 0.024 0.000 1.025 203 V CB -1.207 30.628 31.823 0.021 0.000 0.656 203 V HN 0.593 nan 8.190 nan 0.000 0.451 204 A N 1.237 124.071 122.820 0.025 0.000 1.917 204 A HA -0.276 4.045 4.320 0.003 0.000 0.219 204 A C 2.234 179.841 177.584 0.038 0.000 1.182 204 A CA 2.344 54.400 52.037 0.031 0.000 0.633 204 A CB -0.505 18.510 19.000 0.024 0.000 0.819 204 A HN 0.730 nan 8.150 nan 0.000 0.448 205 K N -0.817 119.603 120.400 0.034 0.000 2.366 205 K HA 0.007 4.328 4.320 0.003 0.000 0.198 205 K C 1.154 177.781 176.600 0.044 0.000 1.044 205 K CA 1.469 57.779 56.287 0.038 0.000 0.973 205 K CB -0.344 32.175 32.500 0.032 0.000 0.767 205 K HN 0.551 nan 8.250 nan 0.000 0.475 206 N N 0.850 119.575 118.700 0.042 0.000 2.409 206 N HA -0.010 4.732 4.740 0.003 0.000 0.174 206 N C -0.027 175.515 175.510 0.055 0.000 1.037 206 N CA -0.114 52.964 53.050 0.046 0.000 0.898 206 N CB 0.633 39.143 38.487 0.038 0.000 1.010 206 N HN -0.054 nan 8.380 nan 0.000 0.445 207 V N 2.130 122.077 119.914 0.056 0.000 2.585 207 V HA 0.030 4.152 4.120 0.003 0.000 0.296 207 V C -0.067 176.072 176.094 0.074 0.000 1.035 207 V CA -0.076 62.262 62.300 0.063 0.000 1.084 207 V CB 0.733 32.592 31.823 0.060 0.000 0.953 207 V HN -0.143 nan 8.190 nan 0.000 0.483 208 V N 8.828 128.791 119.914 0.081 0.000 2.455 208 V HA 0.317 4.439 4.120 0.003 0.000 0.273 208 V C 0.308 176.462 176.094 0.101 0.000 1.045 208 V CA -0.001 62.359 62.300 0.100 0.000 0.976 208 V CB 1.026 32.912 31.823 0.105 0.000 0.993 208 V HN 0.656 nan 8.190 nan 0.000 0.475 209 I N 5.857 126.503 120.570 0.126 0.000 2.382 209 I HA 0.407 4.579 4.170 0.003 0.000 0.286 209 I C -0.016 176.233 176.117 0.220 0.000 1.002 209 I CA -0.456 60.901 61.300 0.095 0.000 1.135 209 I CB 1.535 39.539 38.000 0.007 0.000 1.288 209 I HN 0.604 nan 8.210 nan 0.000 0.448 210 Q N 4.501 124.414 119.800 0.189 0.000 2.205 210 Q HA 0.406 4.747 4.340 0.003 0.000 0.249 210 Q C -1.240 174.979 176.000 0.364 0.000 0.948 210 Q CA -0.774 55.200 55.803 0.284 0.000 0.895 210 Q CB 2.513 31.353 28.738 0.171 0.000 1.249 210 Q HN 0.513 nan 8.270 nan 0.000 0.458 211 Y N -0.476 119.983 120.300 0.265 0.000 2.361 211 Y HA 0.525 5.076 4.550 0.003 0.000 0.332 211 Y C 0.418 176.275 175.900 -0.072 0.000 1.101 211 Y CA -0.241 57.946 58.100 0.144 0.000 1.137 211 Y CB 1.412 39.812 38.460 -0.101 0.000 1.207 211 Y HN 0.691 nan 8.280 nan 0.000 0.463 212 G N 3.040 111.092 108.800 -1.246 0.000 2.692 212 G HA2 0.266 4.228 3.960 0.003 0.000 0.209 212 G HA3 0.266 4.228 3.960 0.003 0.000 0.209 212 G C 1.070 175.338 174.900 -1.054 0.000 1.166 212 G CA 0.273 44.815 45.100 -0.931 0.000 0.844 212 G HN 1.187 nan 8.290 nan 0.000 0.596 213 G N 0.604 108.636 108.800 -1.279 0.000 3.304 213 G HA2 -0.258 3.704 3.960 0.003 0.000 0.859 213 G HA3 -0.258 3.704 3.960 0.003 0.000 0.859 213 G C 0.648 175.394 174.900 -0.257 0.000 0.958 213 G CA 1.124 45.871 45.100 -0.587 0.000 0.765 213 G HN 0.819 nan 8.290 nan 0.000 1.149 214 S N -0.063 115.632 115.700 -0.008 0.000 2.143 214 S HA 0.439 4.911 4.470 0.003 0.000 0.188 214 S C 0.135 174.803 174.600 0.114 0.000 1.431 214 S CA -0.538 57.686 58.200 0.040 0.000 1.253 214 S CB 0.827 64.072 63.200 0.075 0.000 1.137 214 S HN 0.618 nan 8.310 nan 0.000 0.457 215 V N 2.985 122.946 119.914 0.078 0.000 2.617 215 V HA 0.139 4.260 4.120 0.003 0.000 0.304 215 V C 0.474 176.656 176.094 0.146 0.000 1.040 215 V CA 0.567 62.948 62.300 0.135 0.000 1.149 215 V CB 0.181 32.043 31.823 0.064 0.000 0.914 215 V HN 0.483 nan 8.190 nan 0.000 0.487 216 K N 4.718 125.216 120.400 0.164 0.000 2.480 216 K HA 0.404 4.725 4.320 0.003 0.000 0.258 216 K C -2.132 174.542 176.600 0.124 0.000 0.990 216 K CA -1.769 54.596 56.287 0.130 0.000 0.857 216 K CB 2.180 34.742 32.500 0.103 0.000 1.384 216 K HN 0.129 nan 8.250 nan 0.000 0.446 217 P HA -0.225 nan 4.420 nan 0.000 0.216 217 P C 0.524 177.865 177.300 0.069 0.000 1.150 217 P CA 1.374 64.528 63.100 0.092 0.000 0.843 217 P CB 0.267 32.011 31.700 0.073 0.000 0.787 218 E N -0.242 119.991 120.200 0.055 0.000 2.338 218 E HA -0.147 4.205 4.350 0.003 0.000 0.197 218 E C 0.911 177.516 176.600 0.008 0.000 1.007 218 E CA 1.185 57.603 56.400 0.030 0.000 0.849 218 E CB -1.061 28.655 29.700 0.025 0.000 0.774 218 E HN 0.532 nan 8.360 nan 0.000 0.506 219 N N -0.346 118.368 118.700 0.024 0.000 2.159 219 N HA 0.238 4.980 4.740 0.003 0.000 0.217 219 N C 1.396 176.869 175.510 -0.061 0.000 1.223 219 N CA 0.523 53.543 53.050 -0.050 0.000 0.896 219 N CB 0.161 38.634 38.487 -0.025 0.000 1.064 219 N HN 0.070 nan 8.380 nan 0.000 0.518 220 A N 0.917 123.761 122.820 0.041 0.000 1.908 220 A HA 0.125 4.447 4.320 0.003 0.000 0.218 220 A C 2.349 179.836 177.584 -0.162 0.000 1.181 220 A CA 1.860 53.883 52.037 -0.023 0.000 0.627 220 A CB -1.121 17.983 19.000 0.175 0.000 0.818 220 A HN 0.442 nan 8.150 nan 0.000 0.445 221 A N -0.494 122.335 122.820 0.016 0.000 2.066 221 A HA 0.285 4.607 4.320 0.003 0.000 0.218 221 A C 2.386 179.942 177.584 -0.046 0.000 1.157 221 A CA 1.631 53.712 52.037 0.074 0.000 0.670 221 A CB -0.759 18.293 19.000 0.087 0.000 0.804 221 A HN 0.976 nan 8.150 nan 0.000 0.453 222 A N -0.954 121.751 122.820 -0.191 0.000 1.902 222 A HA -0.050 4.272 4.320 0.003 0.000 0.217 222 A C 2.041 179.441 177.584 -0.307 0.000 1.181 222 A CA 1.535 53.410 52.037 -0.271 0.000 0.623 222 A CB -0.732 18.024 19.000 -0.407 0.000 0.818 222 A HN 0.539 nan 8.150 nan 0.000 0.443 223 Y N -1.083 119.043 120.300 -0.289 0.000 2.133 223 Y HA -0.119 4.433 4.550 0.004 0.000 0.287 223 Y C 2.043 177.808 175.900 -0.224 0.000 1.134 223 Y CA 1.304 59.180 58.100 -0.373 0.000 1.133 223 Y CB -0.930 37.161 38.460 -0.616 0.000 0.987 223 Y HN 0.323 nan 8.280 nan 0.000 0.502 224 F N -0.560 119.481 119.950 0.151 0.000 2.583 224 F HA -0.051 4.478 4.527 0.003 0.000 0.297 224 F C 2.198 178.017 175.800 0.031 0.000 1.131 224 F CA 0.388 58.435 58.000 0.079 0.000 1.467 224 F CB -1.305 37.733 39.000 0.064 0.000 1.097 224 F HN 0.032 nan 8.300 nan 0.000 0.586 225 A N -1.169 121.736 122.820 0.141 0.000 1.975 225 A HA -0.023 4.299 4.320 0.003 0.000 0.215 225 A C 1.375 178.991 177.584 0.052 0.000 1.170 225 A CA 0.191 52.271 52.037 0.071 0.000 0.656 225 A CB -0.314 18.695 19.000 0.015 0.000 0.821 225 A HN 0.090 nan 8.150 nan 0.000 0.449 226 Q N 0.353 120.176 119.800 0.039 0.000 2.330 226 Q HA 0.081 4.423 4.340 0.003 0.000 0.279 226 Q C -1.706 174.325 176.000 0.052 0.000 1.024 226 Q CA -1.568 54.248 55.803 0.022 0.000 0.900 226 Q CB 0.244 28.973 28.738 -0.014 0.000 1.221 226 Q HN 0.349 nan 8.270 nan 0.000 0.396 227 P HA -0.118 nan 4.420 nan 0.000 0.223 227 P C -0.353 176.993 177.300 0.076 0.000 1.151 227 P CA 1.126 64.259 63.100 0.055 0.000 0.787 227 P CB 0.461 32.185 31.700 0.040 0.000 0.788 228 D N -0.713 119.736 120.400 0.081 0.000 2.369 228 D HA 0.173 4.815 4.640 0.003 0.000 0.211 228 D C 0.479 176.913 176.300 0.224 0.000 1.077 228 D CA 0.102 54.183 54.000 0.135 0.000 0.842 228 D CB 0.035 40.919 40.800 0.141 0.000 0.947 228 D HN 0.210 nan 8.370 nan 0.000 0.509 229 I N 1.624 122.280 120.570 0.143 0.000 2.307 229 I HA 0.114 4.286 4.170 0.003 0.000 0.287 229 I C 0.132 176.414 176.117 0.275 0.000 1.054 229 I CA -0.278 61.132 61.300 0.183 0.000 1.218 229 I CB 1.254 39.262 38.000 0.014 0.000 1.398 229 I HN -0.128 nan 8.210 nan 0.000 0.475 230 D N 5.367 125.937 120.400 0.283 0.000 2.328 230 D HA 0.238 4.880 4.640 0.003 0.000 0.226 230 D C 0.879 177.278 176.300 0.165 0.000 1.066 230 D CA 0.352 54.467 54.000 0.191 0.000 0.861 230 D CB 1.052 41.943 40.800 0.153 0.000 0.912 230 D HN 0.777 nan 8.370 nan 0.000 0.521 231 G N -0.265 108.718 108.800 0.305 0.000 2.344 231 G HA2 0.499 4.461 3.960 0.003 0.000 0.282 231 G HA3 0.499 4.461 3.960 0.003 0.000 0.282 231 G C -1.873 173.343 174.900 0.526 0.000 1.281 231 G CA -0.141 45.119 45.100 0.266 0.000 0.877 231 G HN 0.261 nan 8.290 nan 0.000 0.494 232 A N -1.170 121.884 122.820 0.392 0.000 2.574 232 A HA 0.760 5.082 4.320 0.003 0.000 0.297 232 A C -1.770 175.934 177.584 0.200 0.000 1.062 232 A CA -0.492 51.733 52.037 0.313 0.000 0.686 232 A CB 1.911 21.162 19.000 0.419 0.000 1.285 232 A HN 1.917 nan 8.150 nan 0.000 0.403 233 L N 2.655 123.928 121.223 0.083 0.000 2.262 233 L HA 0.663 5.005 4.340 0.003 0.000 0.288 233 L C -0.883 176.020 176.870 0.056 0.000 1.035 233 L CA -0.192 54.693 54.840 0.075 0.000 0.820 233 L CB 1.289 43.356 42.059 0.013 0.000 1.204 233 L HN 0.476 nan 8.230 nan 0.000 0.424 234 V N 5.389 125.388 119.914 0.142 0.000 2.483 234 V HA 0.715 4.837 4.120 0.003 0.000 0.295 234 V C 0.694 176.826 176.094 0.064 0.000 1.035 234 V CA 0.080 62.459 62.300 0.133 0.000 0.896 234 V CB 0.869 32.873 31.823 0.303 0.000 0.986 234 V HN 0.859 nan 8.190 nan 0.000 0.447 235 G N 2.581 111.406 108.800 0.041 0.000 2.543 235 G HA2 0.314 4.276 3.960 0.003 0.000 0.221 235 G HA3 0.314 4.276 3.960 0.003 0.000 0.221 235 G C 1.361 176.267 174.900 0.009 0.000 1.902 235 G CA 0.584 45.699 45.100 0.025 0.000 0.838 235 G HN 0.914 nan 8.290 nan 0.000 0.650 236 G N 1.117 109.924 108.800 0.012 0.000 2.476 236 G HA2 -0.012 3.950 3.960 0.003 0.000 0.218 236 G HA3 -0.012 3.950 3.960 0.003 0.000 0.218 236 G C 1.935 176.833 174.900 -0.004 0.000 1.164 236 G CA 1.894 46.993 45.100 -0.002 0.000 0.768 236 G HN 0.882 nan 8.290 nan 0.000 0.560 237 A N 0.510 123.356 122.820 0.043 0.000 2.216 237 A HA 0.455 4.777 4.320 0.003 0.000 0.214 237 A C 2.471 180.104 177.584 0.082 0.000 1.160 237 A CA 1.701 53.786 52.037 0.080 0.000 0.725 237 A CB -0.330 18.755 19.000 0.140 0.000 0.784 237 A HN 0.772 nan 8.150 nan 0.000 0.472 238 A N -1.263 121.532 122.820 -0.041 0.000 2.178 238 A HA 0.316 4.638 4.320 0.003 0.000 0.211 238 A C 1.371 178.720 177.584 -0.392 0.000 1.157 238 A CA 0.478 52.327 52.037 -0.313 0.000 0.780 238 A CB -0.142 18.620 19.000 -0.396 0.000 0.828 238 A HN 0.332 nan 8.150 nan 0.000 0.476 239 L N -0.062 120.980 121.223 -0.301 0.000 2.591 239 L HA 0.220 4.562 4.340 0.003 0.000 0.228 239 L C -0.112 176.578 176.870 -0.300 0.000 1.133 239 L CA 0.586 55.180 54.840 -0.411 0.000 0.880 239 L CB -0.748 41.138 42.059 -0.289 0.000 1.033 239 L HN 0.429 nan 8.230 nan 0.000 0.450 240 D N -2.062 118.236 120.400 -0.171 0.000 2.757 240 D HA 0.487 5.128 4.640 0.003 0.000 0.249 240 D C 0.907 177.208 176.300 0.002 0.000 1.168 240 D CA 0.092 54.040 54.000 -0.086 0.000 0.870 240 D CB 1.713 42.489 40.800 -0.039 0.000 1.411 240 D HN -0.049 nan 8.370 nan 0.000 0.525 241 A N 4.138 126.957 122.820 -0.002 0.000 1.933 241 A HA -0.146 4.176 4.320 0.003 0.000 0.218 241 A C 1.905 179.539 177.584 0.084 0.000 1.175 241 A CA 1.108 53.185 52.037 0.066 0.000 0.628 241 A CB -0.307 18.711 19.000 0.029 0.000 0.814 241 A HN 0.519 nan 8.150 nan 0.000 0.444 242 K N 0.484 120.912 120.400 0.048 0.000 1.985 242 K HA -0.075 4.247 4.320 0.003 0.000 0.210 242 K C 2.348 178.985 176.600 0.062 0.000 1.047 242 K CA 1.619 57.931 56.287 0.042 0.000 0.932 242 K CB -1.031 31.484 32.500 0.025 0.000 0.716 242 K HN 0.480 nan 8.250 nan 0.000 0.439 243 S N 1.440 117.187 115.700 0.078 0.000 2.365 243 S HA -0.178 4.294 4.470 0.003 0.000 0.221 243 S C 1.838 176.530 174.600 0.152 0.000 1.037 243 S CA 1.515 59.778 58.200 0.104 0.000 1.060 243 S CB -0.635 62.629 63.200 0.107 0.000 0.974 243 S HN 0.283 nan 8.310 nan 0.000 0.427 244 F N 2.548 122.517 119.950 0.032 0.000 2.161 244 F HA -0.139 4.389 4.527 0.002 0.000 0.300 244 F C 2.363 178.197 175.800 0.056 0.000 1.089 244 F CA 0.818 58.850 58.000 0.053 0.000 1.282 244 F CB -0.810 38.219 39.000 0.048 0.000 1.010 244 F HN 0.176 nan 8.300 nan 0.000 0.485 245 A N 0.024 122.831 122.820 -0.023 0.000 1.930 245 A HA 0.028 4.350 4.320 0.003 0.000 0.217 245 A C 2.445 179.973 177.584 -0.094 0.000 1.175 245 A CA 1.540 53.516 52.037 -0.101 0.000 0.627 245 A CB -1.473 17.521 19.000 -0.008 0.000 0.815 245 A HN 0.464 nan 8.150 nan 0.000 0.443 246 A N 0.485 123.290 122.820 -0.025 0.000 1.841 246 A HA -0.173 4.148 4.320 0.003 0.000 0.216 246 A C 2.091 179.677 177.584 0.004 0.000 1.199 246 A CA 1.711 53.750 52.037 0.003 0.000 0.621 246 A CB -0.848 18.174 19.000 0.038 0.000 0.835 246 A HN 0.490 nan 8.150 nan 0.000 0.445 247 I N -0.157 120.426 120.570 0.022 0.000 2.185 247 I HA -0.367 3.805 4.170 0.003 0.000 0.246 247 I C 2.933 179.042 176.117 -0.015 0.000 1.088 247 I CA 1.325 62.684 61.300 0.098 0.000 1.347 247 I CB -0.388 37.694 38.000 0.137 0.000 1.041 247 I HN 0.404 nan 8.210 nan 0.000 0.415 248 A N 0.455 123.135 122.820 -0.233 0.000 1.898 248 A HA -0.200 4.122 4.320 0.003 0.000 0.216 248 A C 2.342 179.810 177.584 -0.193 0.000 1.181 248 A CA 1.503 53.366 52.037 -0.290 0.000 0.620 248 A CB -0.392 18.374 19.000 -0.390 0.000 0.819 248 A HN 0.321 nan 8.150 nan 0.000 0.442 249 K N -0.371 119.957 120.400 -0.120 0.000 2.097 249 K HA -0.039 4.283 4.320 0.003 0.000 0.205 249 K C 2.333 178.898 176.600 -0.058 0.000 1.050 249 K CA 0.969 57.209 56.287 -0.079 0.000 0.938 249 K CB -0.314 32.160 32.500 -0.043 0.000 0.718 249 K HN 0.438 nan 8.250 nan 0.000 0.442 250 A N 1.656 124.476 122.820 0.000 0.000 1.883 250 A HA -0.201 4.121 4.320 0.003 0.000 0.217 250 A C 2.377 179.964 177.584 0.004 0.000 1.186 250 A CA 2.100 54.191 52.037 0.089 0.000 0.624 250 A CB -0.759 18.399 19.000 0.263 0.000 0.822 250 A HN 0.358 nan 8.150 nan 0.000 0.444 251 A N -0.349 122.296 122.820 -0.292 0.000 1.933 251 A HA 0.157 4.479 4.320 0.003 0.000 0.218 251 A C 2.503 179.882 177.584 -0.343 0.000 1.175 251 A CA 2.151 53.776 52.037 -0.687 0.000 0.628 251 A CB -0.988 17.337 19.000 -1.125 0.000 0.814 251 A HN 1.077 nan 8.150 nan 0.000 0.444 252 A N 0.299 122.972 122.820 -0.244 0.000 1.877 252 A HA -0.188 4.133 4.320 0.003 0.000 0.216 252 A C 2.093 179.609 177.584 -0.113 0.000 1.186 252 A CA 1.837 53.767 52.037 -0.178 0.000 0.620 252 A CB -0.601 18.320 19.000 -0.132 0.000 0.822 252 A HN 0.715 nan 8.150 nan 0.000 0.443 253 E N 0.675 120.832 120.200 -0.073 0.000 2.013 253 E HA -0.222 4.129 4.350 0.003 0.000 0.202 253 E C 2.146 178.731 176.600 -0.025 0.000 1.018 253 E CA 1.784 58.164 56.400 -0.033 0.000 0.834 253 E CB -0.638 29.058 29.700 -0.007 0.000 0.770 253 E HN 0.411 nan 8.360 nan 0.000 0.459 254 A N 2.116 124.933 122.820 -0.004 0.000 1.917 254 A HA -0.150 4.172 4.320 0.003 0.000 0.219 254 A C 1.559 179.141 177.584 -0.003 0.000 1.182 254 A CA 1.475 53.526 52.037 0.024 0.000 0.633 254 A CB -0.303 18.759 19.000 0.104 0.000 0.819 254 A HN 0.185 nan 8.150 nan 0.000 0.448 255 K N 0.000 120.369 120.400 -0.052 0.000 2.780 255 K HA 0.000 4.322 4.320 0.003 0.000 0.191 255 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 255 K CB 0.000 32.427 32.500 -0.122 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543