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 2bux_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAH GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.600 176.600 -0.000 0.000 1.382 4 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 4 E CB 0.000 29.700 29.700 0.000 0.000 0.812 5 L N 2.472 123.694 121.223 -0.001 0.000 2.375 5 L HA 0.528 4.868 4.340 0.001 0.000 0.268 5 L C 0.154 177.025 176.870 0.002 0.000 1.058 5 L CA -0.424 54.416 54.840 -0.000 0.000 0.803 5 L CB 0.924 42.982 42.059 -0.002 0.000 1.212 5 L HN 0.377 nan 8.230 nan 0.000 0.451 6 K N 0.731 121.133 120.400 0.003 0.000 2.143 6 K HA 0.255 4.575 4.320 0.001 0.000 0.272 6 K C -0.338 176.266 176.600 0.006 0.000 1.001 6 K CA -0.708 55.582 56.287 0.006 0.000 0.915 6 K CB 1.134 33.638 32.500 0.007 0.000 1.047 6 K HN 0.543 nan 8.250 nan 0.000 0.458 7 E N 1.492 121.698 120.200 0.009 0.000 2.452 7 E HA -0.050 4.300 4.350 0.001 0.000 0.261 7 E C -0.699 175.908 176.600 0.012 0.000 0.987 7 E CA 0.115 56.522 56.400 0.011 0.000 0.926 7 E CB 0.582 30.293 29.700 0.017 0.000 0.934 7 E HN 0.344 nan 8.360 nan 0.000 0.452 8 T N 6.856 121.416 114.554 0.010 0.000 2.908 8 T HA 0.059 4.410 4.350 0.001 0.000 0.301 8 T C -2.037 172.674 174.700 0.018 0.000 1.019 8 T CA -0.856 61.251 62.100 0.011 0.000 1.152 8 T CB 0.328 69.200 68.868 0.007 0.000 0.966 8 T HN 0.436 nan 8.240 nan 0.000 0.540 9 P HA 0.139 nan 4.420 nan 0.000 0.271 9 P C -0.088 177.228 177.300 0.027 0.000 1.216 9 P CA -0.352 62.761 63.100 0.022 0.000 0.771 9 P CB 0.715 32.426 31.700 0.018 0.000 0.864 10 S N 2.257 117.979 115.700 0.037 0.000 2.593 10 S HA 0.157 4.627 4.470 0.001 0.000 0.269 10 S C -0.238 174.385 174.600 0.039 0.000 1.334 10 S CA -0.246 57.982 58.200 0.047 0.000 1.015 10 S CB -0.043 63.196 63.200 0.066 0.000 0.912 10 S HN 0.411 nan 8.310 nan 0.000 0.541 11 Q N 1.231 121.057 119.800 0.043 0.000 2.416 11 Q HA 0.262 4.602 4.340 0.001 0.000 0.281 11 Q C -0.377 175.656 176.000 0.055 0.000 1.067 11 Q CA -0.612 55.214 55.803 0.039 0.000 0.809 11 Q CB 1.591 30.347 28.738 0.031 0.000 1.418 11 Q HN 0.810 nan 8.270 nan 0.000 0.411 12 T N -0.477 114.112 114.554 0.058 0.000 2.908 12 T HA 0.070 4.420 4.350 0.001 0.000 0.325 12 T C 1.342 176.088 174.700 0.075 0.000 1.092 12 T CA 1.060 63.208 62.100 0.080 0.000 1.125 12 T CB 0.326 69.244 68.868 0.083 0.000 1.016 12 T HN 0.710 nan 8.240 nan 0.000 0.550 13 G N 1.699 110.553 108.800 0.091 0.000 2.484 13 G HA2 0.413 4.373 3.960 0.001 0.000 0.218 13 G HA3 0.413 4.373 3.960 0.001 0.000 0.218 13 G C 0.929 175.869 174.900 0.066 0.000 1.130 13 G CA 0.489 45.615 45.100 0.043 0.000 0.784 13 G HN 1.547 nan 8.290 nan 0.000 0.543 14 G N -0.184 108.674 108.800 0.097 0.000 2.795 14 G HA2 -0.111 3.849 3.960 0.001 0.000 0.664 14 G HA3 -0.111 3.849 3.960 0.001 0.000 0.664 14 G C -1.108 173.752 174.900 -0.067 0.000 1.381 14 G CA -0.103 45.035 45.100 0.063 0.000 0.853 14 G HN 0.115 nan 8.290 nan 0.000 0.545 15 P HA -0.069 nan 4.420 nan 0.000 0.223 15 P C 0.568 177.508 177.300 -0.600 0.000 1.144 15 P CA 1.736 64.435 63.100 -0.668 0.000 0.783 15 P CB -0.090 30.943 31.700 -1.110 0.000 0.771 16 Y N -1.957 118.353 120.300 0.017 0.000 2.696 16 Y HA 0.197 4.747 4.550 0.000 0.000 0.260 16 Y C 2.106 178.008 175.900 0.004 0.000 1.165 16 Y CA -0.431 57.662 58.100 -0.012 0.000 1.189 16 Y CB -0.465 37.953 38.460 -0.069 0.000 1.180 16 Y HN -0.256 nan 8.280 nan 0.000 0.538 17 V N 0.962 120.987 119.914 0.184 0.000 2.392 17 V HA -0.310 3.811 4.120 0.001 0.000 0.249 17 V C 2.029 178.227 176.094 0.174 0.000 1.059 17 V CA 2.789 65.173 62.300 0.141 0.000 1.051 17 V CB -0.294 31.598 31.823 0.116 0.000 0.658 17 V HN 0.776 nan 8.190 nan 0.000 0.455 18 H N -2.282 116.854 119.070 0.111 0.000 2.556 18 H HA 0.212 4.768 4.556 0.001 0.000 0.268 18 H C 1.764 177.183 175.328 0.151 0.000 0.996 18 H CA 1.163 57.291 56.048 0.134 0.000 1.157 18 H CB -0.188 29.674 29.762 0.168 0.000 1.355 18 H HN 0.480 nan 8.280 nan 0.000 0.597 19 I N 0.330 120.745 120.570 -0.258 0.000 2.947 19 I HA 0.127 4.297 4.170 0.001 0.000 0.263 19 I C 2.650 178.748 176.117 -0.032 0.000 1.130 19 I CA 0.618 61.826 61.300 -0.154 0.000 1.448 19 I CB -0.009 37.901 38.000 -0.151 0.000 1.222 19 I HN 0.444 nan 8.210 nan 0.000 0.453 20 G N 1.192 109.994 108.800 0.004 0.000 2.432 20 G HA2 -0.137 3.823 3.960 0.001 0.000 0.219 20 G HA3 -0.137 3.823 3.960 0.001 0.000 0.219 20 G C 1.562 176.498 174.900 0.060 0.000 1.135 20 G CA 0.559 45.673 45.100 0.022 0.000 0.767 20 G HN 0.251 nan 8.290 nan 0.000 0.550 21 L N -0.562 120.707 121.223 0.078 0.000 2.607 21 L HA 0.414 4.754 4.340 0.001 0.000 0.228 21 L C 0.514 177.474 176.870 0.151 0.000 1.123 21 L CA 0.125 55.038 54.840 0.122 0.000 0.890 21 L CB 0.337 42.462 42.059 0.109 0.000 1.103 21 L HN 0.089 nan 8.230 nan 0.000 0.468 22 L N 0.785 122.073 121.223 0.109 0.000 2.574 22 L HA 0.217 4.558 4.340 0.001 0.000 0.258 22 L C -1.513 175.386 176.870 0.048 0.000 1.520 22 L CA -0.792 54.107 54.840 0.098 0.000 0.775 22 L CB 1.132 43.238 42.059 0.078 0.000 1.028 22 L HN -0.163 nan 8.230 nan 0.000 0.516 23 P HA -0.227 nan 4.420 nan 0.000 0.215 23 P C 1.462 178.737 177.300 -0.042 0.000 1.153 23 P CA 1.157 64.231 63.100 -0.044 0.000 0.853 23 P CB 0.400 32.008 31.700 -0.152 0.000 0.788 24 K N 0.533 120.929 120.400 -0.007 0.000 2.059 24 K HA -0.203 4.117 4.320 0.001 0.000 0.212 24 K C 2.221 178.814 176.600 -0.012 0.000 1.050 24 K CA 1.800 58.086 56.287 -0.002 0.000 0.927 24 K CB -0.644 31.882 32.500 0.043 0.000 0.714 24 K HN 0.259 nan 8.250 nan 0.000 0.447 25 Q N -1.108 118.686 119.800 -0.009 0.000 2.364 25 Q HA -0.023 4.317 4.340 0.001 0.000 0.207 25 Q C 1.192 177.164 176.000 -0.048 0.000 0.970 25 Q CA 0.985 56.767 55.803 -0.036 0.000 0.888 25 Q CB 0.118 28.827 28.738 -0.049 0.000 0.951 25 Q HN 0.283 nan 8.270 nan 0.000 0.469 26 A N 0.596 123.399 122.820 -0.029 0.000 2.460 26 A HA 0.105 4.425 4.320 0.001 0.000 0.258 26 A C -0.147 177.429 177.584 -0.013 0.000 1.300 26 A CA -0.397 51.637 52.037 -0.006 0.000 0.913 26 A CB 0.154 19.155 19.000 0.001 0.000 1.031 26 A HN 0.318 nan 8.150 nan 0.000 0.512 27 N N -0.504 118.181 118.700 -0.025 0.000 2.747 27 N HA -0.146 4.594 4.740 0.001 0.000 0.249 27 N C -0.504 174.977 175.510 -0.049 0.000 1.107 27 N CA 1.118 54.150 53.050 -0.030 0.000 0.707 27 N CB -1.396 37.082 38.487 -0.016 0.000 1.054 27 N HN 0.631 nan 8.380 nan 0.000 0.555 28 I N 1.142 121.669 120.570 -0.072 0.000 2.347 28 I HA 0.098 4.269 4.170 0.001 0.000 0.283 28 I C 0.564 176.596 176.117 -0.141 0.000 1.058 28 I CA -0.219 61.015 61.300 -0.110 0.000 1.202 28 I CB 0.694 38.613 38.000 -0.134 0.000 1.386 28 I HN -0.099 nan 8.210 nan 0.000 0.475 29 E N 5.023 125.155 120.200 -0.113 0.000 2.110 29 E HA 0.086 4.436 4.350 0.001 0.000 0.300 29 E C 0.834 177.347 176.600 -0.145 0.000 1.278 29 E CA -0.142 56.194 56.400 -0.107 0.000 1.365 29 E CB 0.741 30.405 29.700 -0.060 0.000 1.283 29 E HN 0.527 nan 8.360 nan 0.000 0.490 30 V N 0.886 120.628 119.914 -0.287 0.000 2.878 30 V HA 0.030 4.151 4.120 0.001 0.000 0.250 30 V C 0.528 176.513 176.094 -0.182 0.000 1.075 30 V CA 0.956 63.054 62.300 -0.337 0.000 1.096 30 V CB -0.097 31.364 31.823 -0.603 0.000 0.724 30 V HN 0.362 nan 8.190 nan 0.000 0.467 31 F N -0.368 119.576 119.950 -0.011 0.000 2.492 31 F HA 0.378 4.905 4.527 0.000 0.000 0.327 31 F C 1.344 177.114 175.800 -0.049 0.000 1.079 31 F CA -0.627 57.366 58.000 -0.011 0.000 0.967 31 F CB 2.013 41.023 39.000 0.018 0.000 1.169 31 F HN -0.171 nan 8.300 nan 0.000 0.472 32 E N 0.611 120.871 120.200 0.100 0.000 2.051 32 E HA -0.078 4.272 4.350 0.001 0.000 0.189 32 E C 0.002 176.447 176.600 -0.258 0.000 0.979 32 E CA 0.619 56.928 56.400 -0.152 0.000 0.803 32 E CB 0.242 29.758 29.700 -0.308 0.000 0.761 32 E HN 0.458 nan 8.360 nan 0.000 0.451 33 H N 0.946 120.077 119.070 0.101 0.000 2.519 33 H HA 0.312 4.868 4.556 0.001 0.000 0.316 33 H C -0.496 174.892 175.328 0.101 0.000 1.065 33 H CA -0.350 55.743 56.048 0.076 0.000 1.264 33 H CB 0.700 30.481 29.762 0.032 0.000 1.413 33 H HN 0.080 nan 8.280 nan 0.000 0.465 34 N N 3.388 122.219 118.700 0.219 0.000 2.361 34 N HA 0.275 5.016 4.740 0.001 0.000 0.302 34 N C -0.121 175.509 175.510 0.200 0.000 1.074 34 N CA -0.680 52.501 53.050 0.218 0.000 0.850 34 N CB 2.603 41.209 38.487 0.197 0.000 1.228 34 N HN 0.363 nan 8.380 nan 0.000 0.491 35 L N 1.585 122.942 121.223 0.224 0.000 2.371 35 L HA 0.306 4.646 4.340 0.001 0.000 0.272 35 L C 0.385 177.374 176.870 0.198 0.000 1.124 35 L CA -0.308 54.697 54.840 0.274 0.000 0.816 35 L CB 0.438 42.751 42.059 0.423 0.000 1.129 35 L HN 0.674 nan 8.230 nan 0.000 0.448 36 D N 0.429 120.919 120.400 0.150 0.000 3.009 36 D HA 0.108 4.748 4.640 0.001 0.000 0.318 36 D C -0.117 176.205 176.300 0.036 0.000 1.273 36 D CA -0.666 53.377 54.000 0.073 0.000 1.001 36 D CB 0.236 41.080 40.800 0.073 0.000 1.411 36 D HN 0.388 nan 8.370 nan 0.000 0.577 37 N N -0.784 117.929 118.700 0.021 0.000 2.276 37 N HA -0.001 4.740 4.740 0.001 0.000 0.212 37 N C -0.767 174.855 175.510 0.187 0.000 1.127 37 N CA -0.311 52.779 53.050 0.066 0.000 0.834 37 N CB -0.504 37.827 38.487 -0.260 0.000 1.014 37 N HN 0.504 nan 8.380 nan 0.000 0.491 38 N N 0.727 119.514 118.700 0.145 0.000 2.511 38 N HA 0.167 4.907 4.740 0.001 0.000 0.249 38 N C -0.338 175.267 175.510 0.158 0.000 0.971 38 N CA -0.466 52.676 53.050 0.153 0.000 0.938 38 N CB 0.772 39.326 38.487 0.112 0.000 1.131 38 N HN -0.091 nan 8.380 nan 0.000 0.505 39 L N 3.396 124.730 121.223 0.184 0.000 2.567 39 L HA 0.204 4.544 4.340 0.001 0.000 0.225 39 L C 0.080 177.100 176.870 0.250 0.000 1.119 39 L CA 0.342 55.284 54.840 0.169 0.000 0.871 39 L CB 0.284 42.435 42.059 0.153 0.000 1.036 39 L HN 0.388 nan 8.230 nan 0.000 0.459 40 V N 0.629 120.670 119.914 0.211 0.000 2.385 40 V HA 0.224 4.344 4.120 0.001 0.000 0.269 40 V C 0.275 176.455 176.094 0.144 0.000 1.043 40 V CA -0.602 61.810 62.300 0.187 0.000 0.906 40 V CB 0.698 32.599 31.823 0.131 0.000 0.995 40 V HN 0.279 nan 8.190 nan 0.000 0.467 41 Q N 2.136 122.025 119.800 0.148 0.000 2.193 41 Q HA 0.242 4.583 4.340 0.001 0.000 0.246 41 Q C 0.775 176.824 176.000 0.081 0.000 0.959 41 Q CA -0.626 55.242 55.803 0.108 0.000 0.904 41 Q CB 1.163 29.967 28.738 0.111 0.000 1.238 41 Q HN 0.857 nan 8.270 nan 0.000 0.469 42 D N 0.236 120.673 120.400 0.062 0.000 2.133 42 D HA -0.215 4.426 4.640 0.001 0.000 0.195 42 D C 0.457 176.778 176.300 0.035 0.000 0.997 42 D CA 1.606 55.633 54.000 0.044 0.000 0.840 42 D CB -0.181 40.642 40.800 0.038 0.000 0.947 42 D HN 0.356 nan 8.370 nan 0.000 0.452 43 N N -0.898 117.825 118.700 0.038 0.000 2.268 43 N HA 0.093 4.834 4.740 0.001 0.000 0.204 43 N C -0.700 174.822 175.510 0.020 0.000 1.124 43 N CA 0.104 53.169 53.050 0.025 0.000 0.838 43 N CB 0.445 38.947 38.487 0.024 0.000 0.994 43 N HN 0.067 nan 8.380 nan 0.000 0.489 44 T N 1.268 115.843 114.554 0.034 0.000 2.916 44 T HA 0.073 4.423 4.350 0.001 0.000 0.303 44 T C 0.454 175.124 174.700 -0.050 0.000 1.025 44 T CA 0.130 62.238 62.100 0.014 0.000 1.142 44 T CB 0.674 69.585 68.868 0.071 0.000 0.947 44 T HN 0.161 nan 8.240 nan 0.000 0.544 45 Q N 0.919 120.653 119.800 -0.109 0.000 2.221 45 Q HA 0.622 4.962 4.340 0.001 0.000 0.242 45 Q C 0.653 176.541 176.000 -0.186 0.000 0.940 45 Q CA -0.623 55.104 55.803 -0.127 0.000 0.896 45 Q CB 1.598 30.262 28.738 -0.123 0.000 1.226 45 Q HN 1.017 nan 8.270 nan 0.000 0.463 46 G N 0.724 109.438 108.800 -0.144 0.000 2.479 46 G HA2 -0.140 3.820 3.960 0.001 0.000 0.686 46 G HA3 -0.140 3.820 3.960 0.001 0.000 0.686 46 G C -1.379 173.453 174.900 -0.114 0.000 1.295 46 G CA -0.862 44.144 45.100 -0.156 0.000 0.922 46 G HN 0.693 nan 8.290 nan 0.000 0.582 47 Q N -0.279 119.455 119.800 -0.110 0.000 2.279 47 Q HA 0.735 5.075 4.340 0.001 0.000 0.256 47 Q C 0.245 176.212 176.000 -0.054 0.000 0.937 47 Q CA -0.612 55.148 55.803 -0.072 0.000 0.933 47 Q CB 1.174 29.874 28.738 -0.064 0.000 1.189 47 Q HN 0.534 nan 8.270 nan 0.000 0.417 48 R N 2.628 123.115 120.500 -0.023 0.000 2.537 48 R HA 0.396 4.736 4.340 0.001 0.000 0.280 48 R C -0.189 176.132 176.300 0.036 0.000 1.058 48 R CA 0.263 56.370 56.100 0.011 0.000 1.057 48 R CB 0.289 30.600 30.300 0.019 0.000 0.973 48 R HN 0.794 nan 8.270 nan 0.000 0.438 49 I N -1.985 118.633 120.570 0.079 0.000 2.994 49 I HA 0.590 4.761 4.170 0.001 0.000 0.306 49 I C -0.879 175.339 176.117 0.170 0.000 1.195 49 I CA -1.299 60.082 61.300 0.135 0.000 1.001 49 I CB 2.508 40.651 38.000 0.239 0.000 1.244 49 I HN 0.411 nan 8.210 nan 0.000 0.437 50 R N 3.201 123.808 120.500 0.177 0.000 2.445 50 R HA 0.689 5.029 4.340 0.001 0.000 0.308 50 R C -1.935 174.524 176.300 0.264 0.000 0.961 50 R CA -0.746 55.466 56.100 0.187 0.000 0.862 50 R CB 1.907 32.272 30.300 0.108 0.000 1.144 50 R HN 0.748 nan 8.270 nan 0.000 0.447 51 L N 4.519 125.934 121.223 0.319 0.000 2.313 51 L HA 0.444 4.784 4.340 0.001 0.000 0.283 51 L C -1.082 175.918 176.870 0.216 0.000 1.013 51 L CA 0.090 55.154 54.840 0.373 0.000 0.816 51 L CB 1.331 43.682 42.059 0.487 0.000 1.236 51 L HN 0.827 nan 8.230 nan 0.000 0.419 52 E N 3.398 123.579 120.200 -0.032 0.000 2.433 52 E HA 0.912 5.263 4.350 0.001 0.000 0.278 52 E C -0.863 175.315 176.600 -0.705 0.000 0.976 52 E CA -0.938 55.179 56.400 -0.471 0.000 0.793 52 E CB 2.003 31.626 29.700 -0.130 0.000 1.311 52 E HN 0.752 nan 8.360 nan 0.000 0.460 53 G N 0.315 108.362 108.800 -1.255 0.000 2.325 53 G HA2 0.336 4.296 3.960 0.001 0.000 0.295 53 G HA3 0.336 4.296 3.960 0.001 0.000 0.295 53 G C -1.740 172.448 174.900 -1.187 0.000 1.274 53 G CA -0.757 43.804 45.100 -0.897 0.000 0.857 53 G HN 0.472 nan 8.290 nan 0.000 0.499 54 Q N -1.367 118.042 119.800 -0.651 0.000 2.451 54 Q HA 0.683 5.024 4.340 0.001 0.000 0.281 54 Q C -1.251 174.529 176.000 -0.367 0.000 1.099 54 Q CA -0.991 54.413 55.803 -0.666 0.000 0.806 54 Q CB 3.284 31.331 28.738 -1.150 0.000 1.419 54 Q HN 0.401 nan 8.270 nan 0.000 0.427 55 V N 1.812 121.497 119.914 -0.382 0.000 2.448 55 V HA 0.507 4.627 4.120 0.001 0.000 0.295 55 V C -1.080 174.713 176.094 -0.500 0.000 1.025 55 V CA -0.542 61.596 62.300 -0.269 0.000 0.859 55 V CB 0.741 32.506 31.823 -0.096 0.000 0.988 55 V HN 0.541 nan 8.190 nan 0.000 0.431 56 F N 2.968 122.916 119.950 -0.003 0.000 2.480 56 F HA 0.545 5.072 4.527 0.001 0.000 0.329 56 F C 0.531 176.321 175.800 -0.016 0.000 1.091 56 F CA -0.896 57.093 58.000 -0.018 0.000 0.972 56 F CB 1.458 40.439 39.000 -0.032 0.000 1.150 56 F HN 0.667 nan 8.300 nan 0.000 0.467 57 D N 0.771 121.268 120.400 0.162 0.000 2.478 57 D HA 0.210 4.851 4.640 0.001 0.000 0.274 57 D C 1.467 177.815 176.300 0.079 0.000 1.234 57 D CA -0.504 53.544 54.000 0.080 0.000 1.069 57 D CB 0.020 40.838 40.800 0.031 0.000 1.113 57 D HN 0.584 nan 8.370 nan 0.000 0.571 58 G N -1.255 107.565 108.800 0.033 0.000 2.535 58 G HA2 -0.093 3.867 3.960 0.001 0.000 0.218 58 G HA3 -0.093 3.867 3.960 0.001 0.000 0.218 58 G C 1.243 176.146 174.900 0.005 0.000 1.122 58 G CA 0.243 45.351 45.100 0.014 0.000 0.769 58 G HN 0.394 nan 8.290 nan 0.000 0.549 59 L N -0.430 120.801 121.223 0.015 0.000 2.693 59 L HA 0.311 4.651 4.340 0.001 0.000 0.235 59 L C 1.798 178.672 176.870 0.007 0.000 1.127 59 L CA 0.387 55.229 54.840 0.003 0.000 0.914 59 L CB 0.425 42.488 42.059 0.006 0.000 1.193 59 L HN 0.317 nan 8.230 nan 0.000 0.502 60 G N 0.950 109.770 108.800 0.033 0.000 2.141 60 G HA2 -0.270 3.690 3.960 0.001 0.000 0.231 60 G HA3 -0.270 3.690 3.960 0.001 0.000 0.231 60 G C -0.222 174.787 174.900 0.182 0.000 0.984 60 G CA -0.113 44.998 45.100 0.019 0.000 0.660 60 G HN 0.151 nan 8.290 nan 0.000 0.525 61 L N 2.803 124.133 121.223 0.179 0.000 2.290 61 L HA 0.637 4.977 4.340 0.001 0.000 0.284 61 L C -1.624 175.361 176.870 0.193 0.000 1.078 61 L CA -2.441 52.502 54.840 0.172 0.000 0.815 61 L CB 0.567 42.673 42.059 0.078 0.000 1.162 61 L HN -0.015 nan 8.230 nan 0.000 0.435 62 P HA 0.098 nan 4.420 nan 0.000 0.271 62 P C -1.002 176.247 177.300 -0.086 0.000 1.218 62 P CA -0.398 62.618 63.100 -0.140 0.000 0.780 62 P CB 0.823 32.387 31.700 -0.228 0.000 0.901 63 L N 4.060 125.208 121.223 -0.124 0.000 2.305 63 L HA 0.294 4.634 4.340 0.001 0.000 0.281 63 L C 1.787 178.615 176.870 -0.071 0.000 1.085 63 L CA 0.470 55.262 54.840 -0.079 0.000 0.813 63 L CB 0.376 42.388 42.059 -0.079 0.000 1.157 63 L HN 0.327 nan 8.230 nan 0.000 0.436 64 R N 1.011 121.468 120.500 -0.072 0.000 2.437 64 R HA 0.117 4.458 4.340 0.001 0.000 0.257 64 R C -0.315 175.879 176.300 -0.178 0.000 0.927 64 R CA 0.146 56.223 56.100 -0.038 0.000 1.078 64 R CB 0.394 30.691 30.300 -0.005 0.000 1.161 64 R HN 0.701 nan 8.270 nan 0.000 0.529 65 D N -0.326 119.903 120.400 -0.285 0.000 2.593 65 D HA 0.030 4.670 4.640 0.001 0.000 0.241 65 D C 0.145 176.230 176.300 -0.358 0.000 1.257 65 D CA -0.294 53.347 54.000 -0.598 0.000 0.828 65 D CB 0.191 40.789 40.800 -0.338 0.000 1.049 65 D HN -0.161 nan 8.370 nan 0.000 0.490 66 V N 0.514 120.313 119.914 -0.191 0.000 2.785 66 V HA 0.481 4.602 4.120 0.001 0.000 0.300 66 V C -0.658 175.450 176.094 0.022 0.000 1.062 66 V CA -0.840 61.424 62.300 -0.061 0.000 1.029 66 V CB 1.654 33.436 31.823 -0.067 0.000 1.024 66 V HN 0.274 nan 8.190 nan 0.000 0.477 67 L N 6.699 127.987 121.223 0.107 0.000 2.362 67 L HA 0.669 5.010 4.340 0.001 0.000 0.275 67 L C -1.042 175.916 176.870 0.146 0.000 0.998 67 L CA -0.157 54.787 54.840 0.174 0.000 0.820 67 L CB 1.526 43.736 42.059 0.252 0.000 1.270 67 L HN 0.514 nan 8.230 nan 0.000 0.415 68 I N 3.848 124.466 120.570 0.079 0.000 2.545 68 I HA 0.515 4.686 4.170 0.001 0.000 0.292 68 I C -0.388 175.840 176.117 0.184 0.000 1.040 68 I CA -0.483 60.830 61.300 0.021 0.000 1.068 68 I CB 1.881 39.756 38.000 -0.208 0.000 1.251 68 I HN 0.693 nan 8.210 nan 0.000 0.424 69 E N 5.463 125.736 120.200 0.121 0.000 2.312 69 E HA 0.733 5.083 4.350 0.001 0.000 0.267 69 E C -1.017 175.498 176.600 -0.142 0.000 0.894 69 E CA -0.784 55.630 56.400 0.023 0.000 0.773 69 E CB 3.510 33.323 29.700 0.189 0.000 1.241 69 E HN 0.559 nan 8.360 nan 0.000 0.432 70 I N -2.108 118.224 120.570 -0.396 0.000 2.892 70 I HA 0.656 4.826 4.170 0.001 0.000 0.306 70 I C -1.207 174.936 176.117 0.043 0.000 1.078 70 I CA -0.911 60.211 61.300 -0.298 0.000 1.032 70 I CB 2.468 40.060 38.000 -0.680 0.000 1.229 70 I HN 0.583 nan 8.210 nan 0.000 0.435 71 W N 5.835 127.121 121.300 -0.023 0.000 2.900 71 W HA 0.574 5.235 4.660 0.001 0.000 0.336 71 W C -2.006 174.606 176.519 0.154 0.000 1.064 71 W CA -0.435 56.989 57.345 0.132 0.000 1.237 71 W CB 2.097 31.663 29.460 0.177 0.000 1.391 71 W HN 0.921 nan 8.180 nan 0.000 0.468 72 Q N 3.612 123.125 119.800 -0.478 0.000 2.590 72 Q HA 0.772 5.113 4.340 0.001 0.000 0.295 72 Q C -1.580 174.056 176.000 -0.607 0.000 0.973 72 Q CA -1.013 54.545 55.803 -0.409 0.000 0.768 72 Q CB 1.816 30.442 28.738 -0.186 0.000 1.479 72 Q HN 0.410 nan 8.270 nan 0.000 0.419 73 A N 0.766 123.119 122.820 -0.780 0.000 2.257 73 A HA 0.549 4.869 4.320 0.001 0.000 0.289 73 A C -0.406 176.967 177.584 -0.352 0.000 1.095 73 A CA 0.047 51.533 52.037 -0.919 0.000 0.836 73 A CB 0.261 18.509 19.000 -1.253 0.000 1.111 73 A HN 0.867 nan 8.150 nan 0.000 0.497 74 D N -0.949 119.254 120.400 -0.328 0.000 2.425 74 D HA 0.105 4.746 4.640 0.001 0.000 0.274 74 D C 1.047 177.079 176.300 -0.446 0.000 1.242 74 D CA 0.457 54.149 54.000 -0.513 0.000 1.060 74 D CB -0.474 40.110 40.800 -0.361 0.000 1.112 74 D HN 0.301 nan 8.370 nan 0.000 0.561 75 T N -1.528 112.763 114.554 -0.439 0.000 2.929 75 T HA -0.101 4.249 4.350 0.001 0.000 0.271 75 T C 0.860 175.422 174.700 -0.231 0.000 1.085 75 T CA 1.007 62.920 62.100 -0.312 0.000 1.125 75 T CB -0.472 68.235 68.868 -0.269 0.000 0.874 75 T HN 0.305 nan 8.240 nan 0.000 0.494 76 N N 0.171 118.744 118.700 -0.211 0.000 2.235 76 N HA 0.202 4.943 4.740 0.001 0.000 0.209 76 N C 1.139 176.547 175.510 -0.169 0.000 1.122 76 N CA 0.699 53.654 53.050 -0.159 0.000 0.845 76 N CB 0.654 39.070 38.487 -0.119 0.000 1.004 76 N HN 0.511 nan 8.380 nan 0.000 0.499 77 G N 0.367 109.023 108.800 -0.240 0.000 2.160 77 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 77 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 77 G C -0.242 174.483 174.900 -0.292 0.000 1.022 77 G CA 0.112 45.044 45.100 -0.280 0.000 0.741 77 G HN 0.169 nan 8.290 nan 0.000 0.508 78 V N 0.198 119.949 119.914 -0.271 0.000 2.513 78 V HA 0.593 4.713 4.120 0.001 0.000 0.299 78 V C 0.144 176.092 176.094 -0.243 0.000 1.035 78 V CA -1.226 60.968 62.300 -0.177 0.000 0.889 78 V CB 1.412 33.195 31.823 -0.067 0.000 0.988 78 V HN 0.237 nan 8.190 nan 0.000 0.440 79 Y N 5.312 125.603 120.300 -0.016 0.000 2.304 79 Y HA 0.333 4.884 4.550 0.001 0.000 0.328 79 Y C -1.615 174.348 175.900 0.104 0.000 1.123 79 Y CA -1.996 56.095 58.100 -0.015 0.000 1.218 79 Y CB 1.320 39.825 38.460 0.074 0.000 1.207 79 Y HN 0.431 nan 8.280 nan 0.000 0.495 80 P HA 0.052 nan 4.420 nan 0.000 0.225 80 P C -0.716 176.796 177.300 0.354 0.000 1.813 80 P CA 0.138 63.404 63.100 0.276 0.000 1.013 80 P CB 0.398 32.242 31.700 0.240 0.000 1.961 81 S N 1.118 117.010 115.700 0.320 0.000 2.540 81 S HA 0.194 4.664 4.470 0.001 0.000 0.275 81 S C 1.046 175.735 174.600 0.148 0.000 1.123 81 S CA -0.533 57.813 58.200 0.244 0.000 0.907 81 S CB 1.492 64.887 63.200 0.325 0.000 1.081 81 S HN 0.136 nan 8.310 nan 0.000 0.476 82 Q N 2.279 122.128 119.800 0.080 0.000 2.364 82 Q HA -0.044 4.296 4.340 0.001 0.000 0.209 82 Q C 1.784 177.816 176.000 0.053 0.000 0.977 82 Q CA 1.328 57.164 55.803 0.054 0.000 0.885 82 Q CB -0.186 28.566 28.738 0.023 0.000 0.941 82 Q HN 0.773 nan 8.270 nan 0.000 0.464 83 A N 0.924 123.778 122.820 0.057 0.000 2.238 83 A HA -0.054 4.266 4.320 0.001 0.000 0.208 83 A C 0.566 178.196 177.584 0.077 0.000 1.177 83 A CA -0.039 52.025 52.037 0.045 0.000 0.804 83 A CB 0.111 19.120 19.000 0.015 0.000 0.823 83 A HN 0.161 nan 8.150 nan 0.000 0.482 84 D N 1.115 121.588 120.400 0.123 0.000 2.343 84 D HA 0.099 4.739 4.640 0.001 0.000 0.255 84 D C 0.687 177.046 176.300 0.097 0.000 1.187 84 D CA 0.902 54.991 54.000 0.150 0.000 0.875 84 D CB 0.938 41.864 40.800 0.210 0.000 1.136 84 D HN 0.226 nan 8.370 nan 0.000 0.469 85 T N 0.647 115.251 114.554 0.083 0.000 3.176 85 T HA 0.084 4.435 4.350 0.001 0.000 0.263 85 T C 1.198 175.929 174.700 0.051 0.000 1.021 85 T CA -0.165 61.969 62.100 0.057 0.000 0.905 85 T CB 0.142 69.037 68.868 0.044 0.000 1.057 85 T HN 0.377 nan 8.240 nan 0.000 0.558 86 Q N 1.285 121.120 119.800 0.058 0.000 2.369 86 Q HA 0.232 4.573 4.340 0.001 0.000 0.206 86 Q C 1.268 177.285 176.000 0.030 0.000 0.963 86 Q CA 0.368 56.197 55.803 0.042 0.000 0.894 86 Q CB -0.143 28.620 28.738 0.041 0.000 0.965 86 Q HN 0.777 nan 8.270 nan 0.000 0.475 87 G N 2.674 111.493 108.800 0.032 0.000 2.417 87 G HA2 -0.220 3.740 3.960 0.001 0.000 0.291 87 G HA3 -0.220 3.740 3.960 0.001 0.000 0.291 87 G C -0.310 174.600 174.900 0.017 0.000 1.094 87 G CA -0.156 44.958 45.100 0.023 0.000 1.146 87 G HN 0.340 nan 8.290 nan 0.000 0.519 88 N N -0.638 118.135 118.700 0.121 0.000 3.014 88 N HA -0.130 4.610 4.740 0.001 0.000 0.271 88 N C -0.143 175.521 175.510 0.256 0.000 1.559 88 N CA 1.522 54.655 53.050 0.139 0.000 0.979 88 N CB -0.425 38.120 38.487 0.097 0.000 1.259 88 N HN 0.583 nan 8.380 nan 0.000 0.623 89 F N 0.102 120.075 119.950 0.038 0.000 2.653 89 F HA 0.178 4.705 4.527 0.001 0.000 0.327 89 F C 0.333 176.188 175.800 0.091 0.000 1.195 89 F CA -1.008 57.021 58.000 0.048 0.000 0.993 89 F CB 0.859 39.862 39.000 0.006 0.000 1.259 89 F HN -0.183 nan 8.300 nan 0.000 0.478 90 L N 5.233 126.253 121.223 -0.339 0.000 2.209 90 L HA 0.343 4.684 4.340 0.001 0.000 0.207 90 L C 1.683 178.404 176.870 -0.248 0.000 1.094 90 L CA 2.164 56.902 54.840 -0.170 0.000 0.790 90 L CB -0.673 41.383 42.059 -0.004 0.000 0.932 90 L HN 1.009 nan 8.230 nan 0.000 0.447 91 G N -1.881 106.316 108.800 -1.006 0.000 2.184 91 G HA2 -0.358 3.603 3.960 0.001 0.000 0.264 91 G HA3 -0.358 3.603 3.960 0.001 0.000 0.264 91 G C 0.031 174.965 174.900 0.056 0.000 0.975 91 G CA 0.460 45.139 45.100 -0.702 0.000 0.642 91 G HN 0.458 nan 8.290 nan 0.000 0.536 92 W N 0.245 121.545 121.300 -0.000 0.000 2.950 92 W HA 0.631 5.291 4.660 0.001 0.000 0.340 92 W C 0.139 176.707 176.519 0.082 0.000 1.139 92 W CA -0.000 57.442 57.345 0.162 0.000 1.188 92 W CB 1.686 31.292 29.460 0.243 0.000 1.426 92 W HN 0.720 nan 8.180 nan 0.000 0.531 93 G N 2.860 111.158 108.800 -0.838 0.000 2.660 93 G HA2 0.612 4.573 3.960 0.001 0.000 0.290 93 G HA3 0.612 4.573 3.960 0.001 0.000 0.290 93 G C -2.345 171.986 174.900 -0.948 0.000 1.432 93 G CA -1.227 43.421 45.100 -0.754 0.000 0.807 93 G HN 0.642 nan 8.290 nan 0.000 0.485 94 R N -0.808 119.443 120.500 -0.415 0.000 2.651 94 R HA 0.763 5.104 4.340 0.001 0.000 0.278 94 R C -1.283 174.988 176.300 -0.048 0.000 1.010 94 R CA -0.382 55.617 56.100 -0.169 0.000 0.896 94 R CB 2.420 32.594 30.300 -0.210 0.000 1.211 94 R HN 0.782 nan 8.270 nan 0.000 0.456 95 T N 1.024 115.537 114.554 -0.067 0.000 2.821 95 T HA 0.694 5.045 4.350 0.001 0.000 0.306 95 T C -1.037 173.636 174.700 -0.044 0.000 1.313 95 T CA -0.213 61.773 62.100 -0.190 0.000 1.012 95 T CB 1.519 70.020 68.868 -0.611 0.000 1.298 95 T HN 0.747 nan 8.240 nan 0.000 0.502 96 G N 0.399 109.200 108.800 0.001 0.000 2.932 96 G HA2 0.769 4.729 3.960 0.001 0.000 0.283 96 G HA3 0.769 4.729 3.960 0.001 0.000 0.283 96 G C -0.758 174.200 174.900 0.097 0.000 1.336 96 G CA -0.306 44.846 45.100 0.087 0.000 1.056 96 G HN 0.972 nan 8.290 nan 0.000 0.522 97 A N -0.305 122.590 122.820 0.125 0.000 2.304 97 A HA 0.541 4.861 4.320 0.001 0.000 0.301 97 A C 0.176 177.829 177.584 0.114 0.000 1.132 97 A CA -0.490 51.640 52.037 0.155 0.000 0.819 97 A CB 0.624 19.707 19.000 0.138 0.000 1.094 97 A HN 0.643 nan 8.150 nan 0.000 0.492 98 D N 1.568 122.028 120.400 0.099 0.000 2.458 98 D HA 0.025 4.665 4.640 0.001 0.000 0.243 98 D C 0.513 176.924 176.300 0.185 0.000 1.146 98 D CA 0.167 54.193 54.000 0.044 0.000 0.877 98 D CB 0.255 41.096 40.800 0.069 0.000 1.176 98 D HN 0.534 nan 8.370 nan 0.000 0.461 99 F N 2.210 122.198 119.950 0.064 0.000 2.202 99 F HA -0.126 4.402 4.527 0.001 0.000 0.301 99 F C 2.383 178.210 175.800 0.046 0.000 1.082 99 F CA 0.579 58.611 58.000 0.054 0.000 1.313 99 F CB 0.164 39.204 39.000 0.066 0.000 1.024 99 F HN 0.525 nan 8.300 nan 0.000 0.495 100 G N -0.225 108.721 108.800 0.244 0.000 2.439 100 G HA2 -0.206 3.755 3.960 0.001 0.000 0.212 100 G HA3 -0.206 3.755 3.960 0.001 0.000 0.212 100 G C 1.679 176.663 174.900 0.140 0.000 1.199 100 G CA 1.088 46.283 45.100 0.159 0.000 0.807 100 G HN 0.341 nan 8.290 nan 0.000 0.537 101 T N -2.049 112.594 114.554 0.149 0.000 2.857 101 T HA 0.292 4.642 4.350 0.001 0.000 0.266 101 T C 2.076 176.910 174.700 0.223 0.000 1.048 101 T CA 1.520 63.736 62.100 0.194 0.000 1.139 101 T CB -0.350 68.637 68.868 0.198 0.000 0.874 101 T HN 1.523 nan 8.240 nan 0.000 0.455 102 G N 0.415 109.319 108.800 0.175 0.000 2.175 102 G HA2 -0.165 3.796 3.960 0.001 0.000 0.244 102 G HA3 -0.165 3.796 3.960 0.001 0.000 0.244 102 G C -0.100 174.792 174.900 -0.014 0.000 0.982 102 G CA -0.072 45.068 45.100 0.067 0.000 0.641 102 G HN 0.546 nan 8.290 nan 0.000 0.527 103 F N 1.762 121.687 119.950 -0.042 0.000 2.399 103 F HA 0.626 5.153 4.527 0.001 0.000 0.342 103 F C 1.229 176.981 175.800 -0.080 0.000 1.106 103 F CA -0.647 57.271 58.000 -0.135 0.000 1.196 103 F CB 0.524 39.429 39.000 -0.159 0.000 1.163 103 F HN 0.300 nan 8.300 nan 0.000 0.547 104 W N 1.530 122.852 121.300 0.037 0.000 2.655 104 W HA 0.785 5.446 4.660 0.001 0.000 0.358 104 W C -1.168 175.359 176.519 0.012 0.000 1.100 104 W CA -1.294 56.035 57.345 -0.026 0.000 1.195 104 W CB 0.860 30.276 29.460 -0.072 0.000 1.403 104 W HN 0.576 nan 8.180 nan 0.000 0.589 105 S N 0.203 115.973 115.700 0.116 0.000 2.587 105 S HA 0.802 5.272 4.470 0.001 0.000 0.269 105 S C -1.805 172.711 174.600 -0.139 0.000 1.154 105 S CA -0.811 57.420 58.200 0.052 0.000 0.824 105 S CB 2.082 65.281 63.200 -0.001 0.000 1.118 105 S HN 0.410 nan 8.310 nan 0.000 0.462 106 F N 0.689 120.791 119.950 0.254 0.000 2.578 106 F HA 0.534 5.062 4.527 0.001 0.000 0.311 106 F C -0.305 175.584 175.800 0.149 0.000 1.094 106 F CA -0.764 57.349 58.000 0.188 0.000 0.923 106 F CB 2.237 41.358 39.000 0.202 0.000 1.230 106 F HN 0.541 nan 8.300 nan 0.000 0.450 107 N N 1.634 120.516 118.700 0.304 0.000 2.437 107 N HA 0.447 5.188 4.740 0.001 0.000 0.259 107 N C -0.372 175.279 175.510 0.234 0.000 0.983 107 N CA -0.019 53.161 53.050 0.216 0.000 0.937 107 N CB 2.041 40.616 38.487 0.147 0.000 1.122 107 N HN 0.728 nan 8.380 nan 0.000 0.499 108 T N 0.814 115.495 114.554 0.213 0.000 2.598 108 T HA 0.612 4.962 4.350 0.001 0.000 0.289 108 T C -1.438 173.342 174.700 0.133 0.000 1.056 108 T CA -0.299 61.926 62.100 0.209 0.000 1.088 108 T CB 0.800 69.792 68.868 0.207 0.000 1.519 108 T HN 0.163 nan 8.240 nan 0.000 0.488 109 I N 1.632 122.253 120.570 0.084 0.000 2.646 109 I HA 0.509 4.679 4.170 0.001 0.000 0.299 109 I C -0.304 175.743 176.117 -0.116 0.000 1.036 109 I CA -0.798 60.463 61.300 -0.064 0.000 1.074 109 I CB 1.946 39.809 38.000 -0.229 0.000 1.258 109 I HN 0.550 nan 8.210 nan 0.000 0.430 110 K N 7.443 127.734 120.400 -0.181 0.000 2.383 110 K HA 0.292 4.612 4.320 0.001 0.000 0.286 110 K C -2.323 174.087 176.600 -0.318 0.000 1.051 110 K CA -1.245 54.845 56.287 -0.329 0.000 0.974 110 K CB 0.503 32.755 32.500 -0.412 0.000 0.968 110 K HN 0.267 nan 8.250 nan 0.000 0.475 111 P HA 0.073 nan 4.420 nan 0.000 0.271 111 P C -0.172 176.968 177.300 -0.266 0.000 1.218 111 P CA -0.331 62.598 63.100 -0.285 0.000 0.780 111 P CB 1.045 32.582 31.700 -0.272 0.000 0.901 112 G N 1.016 109.657 108.800 -0.264 0.000 2.562 112 G HA2 0.473 4.434 3.960 0.001 0.000 0.275 112 G HA3 0.473 4.434 3.960 0.001 0.000 0.275 112 G C -0.330 174.462 174.900 -0.179 0.000 1.196 112 G CA -0.474 44.506 45.100 -0.200 0.000 0.908 112 G HN 0.661 nan 8.290 nan 0.000 0.524 113 A N -0.594 122.163 122.820 -0.106 0.000 2.462 113 A HA 0.509 4.830 4.320 0.001 0.000 0.243 113 A C 0.027 177.569 177.584 -0.069 0.000 1.076 113 A CA -0.083 51.921 52.037 -0.055 0.000 0.773 113 A CB 0.497 19.494 19.000 -0.004 0.000 1.010 113 A HN 0.780 nan 8.150 nan 0.000 0.493 114 V N 4.421 124.319 119.914 -0.027 0.000 2.628 114 V HA 0.382 4.503 4.120 0.001 0.000 0.306 114 V C -2.254 173.884 176.094 0.074 0.000 1.045 114 V CA -1.708 60.595 62.300 0.005 0.000 0.905 114 V CB 1.736 33.581 31.823 0.037 0.000 0.997 114 V HN 0.803 nan 8.190 nan 0.000 0.436 115 P HA 0.200 nan 4.420 nan 0.000 0.266 115 P C 0.142 177.493 177.300 0.085 0.000 1.195 115 P CA 0.437 63.577 63.100 0.065 0.000 0.768 115 P CB 0.521 32.255 31.700 0.056 0.000 0.838 116 G N 2.265 111.104 108.800 0.066 0.000 2.642 116 G HA2 0.441 4.401 3.960 0.001 0.000 0.291 116 G HA3 0.441 4.401 3.960 0.001 0.000 0.291 116 G C -0.534 174.389 174.900 0.037 0.000 1.345 116 G CA -0.913 44.220 45.100 0.055 0.000 1.043 116 G HN 0.330 nan 8.290 nan 0.000 0.528 117 R N -0.062 120.451 120.500 0.023 0.000 2.694 117 R HA 0.226 4.566 4.340 0.001 0.000 0.268 117 R C 0.023 176.331 176.300 0.014 0.000 1.061 117 R CA -0.010 56.099 56.100 0.015 0.000 1.133 117 R CB 0.305 30.608 30.300 0.005 0.000 1.020 117 R HN 0.597 nan 8.270 nan 0.000 0.475 118 K N 1.007 121.414 120.400 0.012 0.000 3.490 118 K HA -0.270 4.050 4.320 0.001 0.000 0.273 118 K C 0.640 177.247 176.600 0.012 0.000 0.916 118 K CA 0.547 56.840 56.287 0.010 0.000 0.718 118 K CB -1.823 30.681 32.500 0.006 0.000 1.477 118 K HN 1.160 nan 8.250 nan 0.000 0.452 119 G N -0.519 108.290 108.800 0.015 0.000 2.189 119 G HA2 -0.409 3.551 3.960 0.001 0.000 0.267 119 G HA3 -0.409 3.551 3.960 0.001 0.000 0.267 119 G C 0.281 175.191 174.900 0.018 0.000 0.975 119 G CA 0.629 45.738 45.100 0.016 0.000 0.644 119 G HN 0.918 nan 8.290 nan 0.000 0.537 120 S N -0.935 114.777 115.700 0.020 0.000 2.655 120 S HA 0.746 5.217 4.470 0.001 0.000 0.265 120 S C 0.009 174.629 174.600 0.033 0.000 1.240 120 S CA 0.434 58.648 58.200 0.023 0.000 0.986 120 S CB 1.993 65.206 63.200 0.021 0.000 0.985 120 S HN 0.588 nan 8.310 nan 0.000 0.562 121 T N 1.671 116.248 114.554 0.039 0.000 2.848 121 T HA 0.397 4.747 4.350 0.001 0.000 0.285 121 T C -0.741 174.004 174.700 0.075 0.000 0.995 121 T CA -0.580 61.551 62.100 0.051 0.000 0.970 121 T CB 1.368 70.261 68.868 0.041 0.000 0.976 121 T HN 0.634 nan 8.240 nan 0.000 0.441 122 Q N 1.358 121.222 119.800 0.108 0.000 2.259 122 Q HA 0.656 4.997 4.340 0.001 0.000 0.246 122 Q C 0.143 176.264 176.000 0.202 0.000 0.920 122 Q CA -0.811 55.089 55.803 0.161 0.000 0.895 122 Q CB 1.329 30.198 28.738 0.220 0.000 1.220 122 Q HN 0.808 nan 8.270 nan 0.000 0.439 123 A N 3.219 126.199 122.820 0.268 0.000 2.406 123 A HA 0.302 4.622 4.320 0.001 0.000 0.243 123 A C -2.187 175.593 177.584 0.326 0.000 1.082 123 A CA -1.072 51.138 52.037 0.288 0.000 0.786 123 A CB -0.427 18.793 19.000 0.367 0.000 1.029 123 A HN 0.429 nan 8.150 nan 0.000 0.495 124 P HA 0.154 nan 4.420 nan 0.000 0.265 124 P C -0.587 176.792 177.300 0.131 0.000 1.193 124 P CA 0.949 64.123 63.100 0.124 0.000 0.765 124 P CB 0.268 32.049 31.700 0.135 0.000 0.823 125 H N 1.334 120.328 119.070 -0.127 0.000 3.042 125 H HA 0.545 5.102 4.556 0.001 0.000 0.346 125 H C -1.549 173.621 175.328 -0.263 0.000 1.294 125 H CA -0.951 54.818 56.048 -0.465 0.000 1.141 125 H CB 0.711 29.915 29.762 -0.929 0.000 1.872 125 H HN 0.171 nan 8.280 nan 0.000 0.541 126 I N 1.500 121.926 120.570 -0.241 0.000 2.509 126 I HA 0.219 4.390 4.170 0.001 0.000 0.293 126 I C -0.054 176.026 176.117 -0.060 0.000 1.020 126 I CA -0.653 60.555 61.300 -0.154 0.000 1.088 126 I CB 2.160 40.068 38.000 -0.153 0.000 1.267 126 I HN 0.463 nan 8.210 nan 0.000 0.430 127 S N 6.328 122.067 115.700 0.066 0.000 2.525 127 S HA 0.616 5.087 4.470 0.001 0.000 0.278 127 S C -0.562 174.100 174.600 0.102 0.000 1.234 127 S CA -0.447 57.844 58.200 0.153 0.000 1.058 127 S CB 1.084 64.456 63.200 0.287 0.000 0.983 127 S HN 0.397 nan 8.310 nan 0.000 0.495 128 L N 4.131 125.416 121.223 0.103 0.000 2.401 128 L HA 0.735 5.076 4.340 0.001 0.000 0.266 128 L C -1.321 175.576 176.870 0.046 0.000 0.991 128 L CA -0.686 54.171 54.840 0.028 0.000 0.818 128 L CB 1.471 43.519 42.059 -0.019 0.000 1.321 128 L HN 0.712 nan 8.230 nan 0.000 0.413 129 I N 4.284 124.813 120.570 -0.068 0.000 2.608 129 I HA 0.552 4.723 4.170 0.001 0.000 0.295 129 I C -1.400 174.489 176.117 -0.380 0.000 1.049 129 I CA -0.604 60.525 61.300 -0.285 0.000 1.063 129 I CB 2.055 39.805 38.000 -0.416 0.000 1.248 129 I HN 0.557 nan 8.210 nan 0.000 0.424 130 I N 6.936 127.187 120.570 -0.533 0.000 2.436 130 I HA 0.429 4.599 4.170 0.001 0.000 0.289 130 I C -1.248 174.533 176.117 -0.559 0.000 1.010 130 I CA -0.301 60.751 61.300 -0.414 0.000 1.098 130 I CB 1.616 39.448 38.000 -0.280 0.000 1.266 130 I HN 0.338 nan 8.210 nan 0.000 0.434 131 F N 4.420 124.321 119.950 -0.082 0.000 2.546 131 F HA 0.907 5.435 4.527 0.000 0.000 0.320 131 F C 0.251 176.028 175.800 -0.039 0.000 1.076 131 F CA -0.637 57.329 58.000 -0.056 0.000 0.928 131 F CB 2.149 41.142 39.000 -0.012 0.000 1.189 131 F HN 0.516 nan 8.300 nan 0.000 0.465 132 A N 0.603 123.523 122.820 0.167 0.000 2.567 132 A HA 0.459 4.780 4.320 0.001 0.000 0.291 132 A C -1.773 175.880 177.584 0.115 0.000 1.048 132 A CA -0.843 51.255 52.037 0.103 0.000 0.661 132 A CB 0.458 19.473 19.000 0.025 0.000 1.288 132 A HN 0.829 nan 8.150 nan 0.000 0.424 133 H N 0.128 119.187 119.070 -0.019 0.000 3.064 133 H HA 0.375 4.931 4.556 0.001 0.000 0.329 133 H C 1.517 176.822 175.328 -0.037 0.000 1.020 133 H CA 2.110 58.136 56.048 -0.037 0.000 1.402 133 H CB 0.541 30.256 29.762 -0.078 0.000 1.379 133 H HN 2.305 nan 8.280 nan 0.000 0.594 134 G N 3.845 112.537 108.800 -0.180 0.000 2.225 134 G HA2 -0.246 3.714 3.960 0.001 0.000 0.254 134 G HA3 -0.246 3.714 3.960 0.001 0.000 0.254 134 G C 0.305 175.143 174.900 -0.102 0.000 0.988 134 G CA 0.273 45.251 45.100 -0.204 0.000 0.625 134 G HN 0.649 nan 8.290 nan 0.000 0.527 135 I N 1.817 122.353 120.570 -0.055 0.000 2.307 135 I HA 0.259 4.429 4.170 0.001 0.000 0.289 135 I C 0.863 176.969 176.117 -0.019 0.000 1.021 135 I CA -0.852 60.409 61.300 -0.064 0.000 1.224 135 I CB 1.231 39.184 38.000 -0.079 0.000 1.376 135 I HN -0.043 nan 8.210 nan 0.000 0.470 136 N N 6.327 125.009 118.700 -0.031 0.000 2.354 136 N HA 0.147 4.887 4.740 0.001 0.000 0.179 136 N C 0.181 175.705 175.510 0.024 0.000 1.021 136 N CA 1.096 54.146 53.050 0.001 0.000 0.887 136 N CB 0.475 38.957 38.487 -0.009 0.000 0.974 136 N HN 0.474 nan 8.380 nan 0.000 0.437 137 I N -0.272 120.296 120.570 -0.002 0.000 2.569 137 I HA 0.276 4.447 4.170 0.001 0.000 0.290 137 I C 0.408 176.479 176.117 -0.076 0.000 1.088 137 I CA -1.238 60.069 61.300 0.012 0.000 1.047 137 I CB 2.104 40.106 38.000 0.003 0.000 1.237 137 I HN -0.156 nan 8.210 nan 0.000 0.421 138 G N 6.280 115.036 108.800 -0.074 0.000 2.187 138 G HA2 0.186 4.146 3.960 0.001 0.000 0.239 138 G HA3 0.186 4.146 3.960 0.001 0.000 0.239 138 G C -0.351 174.222 174.900 -0.546 0.000 1.200 138 G CA -0.146 44.634 45.100 -0.534 0.000 0.888 138 G HN 0.486 nan 8.290 nan 0.000 0.482 139 L N 3.552 124.421 121.223 -0.588 0.000 2.275 139 L HA 0.300 4.640 4.340 0.001 0.000 0.288 139 L C 0.239 176.935 176.870 -0.290 0.000 1.046 139 L CA -0.782 53.771 54.840 -0.479 0.000 0.805 139 L CB 0.983 42.545 42.059 -0.829 0.000 1.193 139 L HN 0.515 nan 8.230 nan 0.000 0.426 140 H N 1.733 120.843 119.070 0.066 0.000 2.473 140 H HA 0.449 5.005 4.556 0.000 0.000 0.327 140 H C -0.262 175.299 175.328 0.388 0.000 1.105 140 H CA -0.110 56.053 56.048 0.191 0.000 1.280 140 H CB 2.273 32.162 29.762 0.211 0.000 1.450 140 H HN 0.517 nan 8.280 nan 0.000 0.492 141 T N 2.149 116.986 114.554 0.471 0.000 2.754 141 T HA 0.527 4.877 4.350 0.001 0.000 0.296 141 T C -0.908 174.023 174.700 0.386 0.000 1.205 141 T CA -0.784 61.569 62.100 0.422 0.000 1.009 141 T CB 1.825 70.854 68.868 0.268 0.000 1.368 141 T HN 0.635 nan 8.240 nan 0.000 0.509 142 R N 0.408 121.124 120.500 0.360 0.000 2.795 142 R HA 0.745 5.085 4.340 0.001 0.000 0.275 142 R C -1.502 174.729 176.300 -0.115 0.000 0.981 142 R CA -0.872 55.294 56.100 0.109 0.000 0.917 142 R CB 2.349 32.692 30.300 0.072 0.000 1.202 142 R HN 0.380 nan 8.270 nan 0.000 0.469 143 V N 2.811 122.450 119.914 -0.459 0.000 2.384 143 V HA 0.415 4.536 4.120 0.001 0.000 0.287 143 V C -0.995 174.595 176.094 -0.840 0.000 1.020 143 V CA -0.641 61.164 62.300 -0.825 0.000 0.850 143 V CB 0.879 32.120 31.823 -0.970 0.000 0.987 143 V HN 0.580 nan 8.190 nan 0.000 0.436 144 Y N 3.345 123.262 120.300 -0.638 0.000 2.631 144 Y HA 0.719 5.270 4.550 0.001 0.000 0.328 144 Y C -0.337 175.045 175.900 -0.863 0.000 1.118 144 Y CA -1.024 56.711 58.100 -0.609 0.000 1.206 144 Y CB 1.696 40.044 38.460 -0.185 0.000 1.337 144 Y HN 0.487 nan 8.280 nan 0.000 0.515 145 F N 0.734 120.723 119.950 0.065 0.000 2.482 145 F HA 0.220 4.747 4.527 0.001 0.000 0.331 145 F C 0.846 176.720 175.800 0.125 0.000 1.115 145 F CA -1.089 56.888 58.000 -0.038 0.000 0.955 145 F CB 1.200 40.056 39.000 -0.241 0.000 1.136 145 F HN 0.556 nan 8.300 nan 0.000 0.452 146 D N 0.303 120.912 120.400 0.348 0.000 2.310 146 D HA -0.194 4.447 4.640 0.001 0.000 0.212 146 D C 0.937 177.380 176.300 0.238 0.000 0.965 146 D CA 1.085 55.240 54.000 0.258 0.000 0.879 146 D CB -0.416 40.519 40.800 0.225 0.000 0.921 146 D HN 0.595 nan 8.370 nan 0.000 0.510 147 D N 0.092 120.673 120.400 0.302 0.000 2.319 147 D HA -0.073 4.567 4.640 0.001 0.000 0.230 147 D C 0.264 176.664 176.300 0.167 0.000 1.094 147 D CA 0.052 54.177 54.000 0.208 0.000 0.856 147 D CB -0.145 40.780 40.800 0.208 0.000 0.915 147 D HN 0.139 nan 8.370 nan 0.000 0.517 148 E N 0.310 120.626 120.200 0.193 0.000 2.939 148 E HA 0.297 4.647 4.350 0.001 0.000 0.215 148 E C 1.089 177.766 176.600 0.129 0.000 1.025 148 E CA -0.323 56.171 56.400 0.156 0.000 1.259 148 E CB 1.028 30.853 29.700 0.207 0.000 1.228 148 E HN 0.274 nan 8.360 nan 0.000 0.443 149 A N 0.800 123.683 122.820 0.105 0.000 1.948 149 A HA -0.270 4.051 4.320 0.001 0.000 0.220 149 A C 2.145 179.762 177.584 0.055 0.000 1.177 149 A CA 1.991 54.072 52.037 0.075 0.000 0.636 149 A CB -0.122 18.916 19.000 0.064 0.000 0.815 149 A HN 0.232 nan 8.150 nan 0.000 0.449 150 E N 0.099 120.331 120.200 0.053 0.000 2.031 150 E HA -0.051 4.299 4.350 0.001 0.000 0.193 150 E C 2.053 178.679 176.600 0.044 0.000 0.994 150 E CA 1.714 58.138 56.400 0.040 0.000 0.800 150 E CB -0.499 29.223 29.700 0.036 0.000 0.752 150 E HN 0.464 nan 8.360 nan 0.000 0.447 151 A N 0.596 123.453 122.820 0.062 0.000 1.930 151 A HA -0.175 4.146 4.320 0.001 0.000 0.217 151 A C 1.962 179.592 177.584 0.076 0.000 1.175 151 A CA 1.648 53.730 52.037 0.074 0.000 0.627 151 A CB -0.712 18.347 19.000 0.098 0.000 0.815 151 A HN 0.279 nan 8.150 nan 0.000 0.443 152 N N 0.675 119.420 118.700 0.074 0.000 2.223 152 N HA -0.088 4.652 4.740 0.001 0.000 0.185 152 N C 1.717 177.208 175.510 -0.032 0.000 1.016 152 N CA 1.440 54.498 53.050 0.014 0.000 0.863 152 N CB -0.555 37.929 38.487 -0.005 0.000 0.983 152 N HN 0.473 nan 8.380 nan 0.000 0.429 153 A N 0.641 123.457 122.820 -0.005 0.000 2.121 153 A HA -0.061 4.260 4.320 0.001 0.000 0.218 153 A C 1.690 179.268 177.584 -0.011 0.000 1.154 153 A CA 1.186 53.216 52.037 -0.013 0.000 0.679 153 A CB -0.099 18.902 19.000 0.001 0.000 0.795 153 A HN 0.256 nan 8.150 nan 0.000 0.458 154 K N -0.217 120.185 120.400 0.003 0.000 2.373 154 K HA 0.110 4.430 4.320 0.001 0.000 0.202 154 K C -0.525 176.082 176.600 0.011 0.000 1.025 154 K CA -0.081 56.210 56.287 0.007 0.000 1.115 154 K CB 0.299 32.809 32.500 0.017 0.000 0.858 154 K HN 0.427 nan 8.250 nan 0.000 0.525 155 D N 1.521 121.922 120.400 0.002 0.000 2.383 155 D HA 0.030 4.670 4.640 0.001 0.000 0.252 155 D C -1.742 174.552 176.300 -0.010 0.000 1.166 155 D CA -1.928 52.082 54.000 0.017 0.000 0.879 155 D CB 1.288 42.095 40.800 0.010 0.000 1.164 155 D HN -0.172 nan 8.370 nan 0.000 0.462 156 P HA -0.188 nan 4.420 nan 0.000 0.214 156 P C 1.372 178.659 177.300 -0.022 0.000 1.163 156 P CA 0.597 63.692 63.100 -0.009 0.000 0.883 156 P CB 0.192 31.890 31.700 -0.003 0.000 0.788 157 V N -0.580 119.314 119.914 -0.032 0.000 2.261 157 V HA -0.222 3.899 4.120 0.001 0.000 0.246 157 V C 2.506 178.598 176.094 -0.004 0.000 1.047 157 V CA 1.642 63.913 62.300 -0.048 0.000 1.015 157 V CB -1.314 30.432 31.823 -0.127 0.000 0.642 157 V HN 0.053 nan 8.190 nan 0.000 0.446 158 L N 0.414 121.591 121.223 -0.076 0.000 2.079 158 L HA -0.195 4.145 4.340 0.001 0.000 0.210 158 L C 2.277 179.119 176.870 -0.047 0.000 1.081 158 L CA 1.460 56.228 54.840 -0.120 0.000 0.752 158 L CB -0.637 41.237 42.059 -0.308 0.000 0.896 158 L HN 0.417 nan 8.230 nan 0.000 0.433 159 N N -0.928 117.746 118.700 -0.044 0.000 2.512 159 N HA -0.087 4.653 4.740 0.001 0.000 0.183 159 N C 1.849 177.350 175.510 -0.015 0.000 1.073 159 N CA 0.655 53.687 53.050 -0.031 0.000 0.911 159 N CB 0.075 38.543 38.487 -0.031 0.000 0.964 159 N HN 0.150 nan 8.380 nan 0.000 0.447 160 S N 0.480 116.186 115.700 0.010 0.000 2.447 160 S HA 0.115 4.586 4.470 0.001 0.000 0.233 160 S C 0.880 175.514 174.600 0.056 0.000 1.006 160 S CA 0.264 58.483 58.200 0.031 0.000 0.957 160 S CB 0.111 63.350 63.200 0.065 0.000 0.773 160 S HN 0.249 nan 8.310 nan 0.000 0.507 161 I N 2.512 123.128 120.570 0.077 0.000 2.301 161 I HA 0.107 4.278 4.170 0.001 0.000 0.292 161 I C 1.222 177.345 176.117 0.010 0.000 1.046 161 I CA -0.284 61.089 61.300 0.122 0.000 1.282 161 I CB 1.113 39.217 38.000 0.174 0.000 1.409 161 I HN 0.254 nan 8.210 nan 0.000 0.484 162 E N 5.289 125.379 120.200 -0.183 0.000 2.268 162 E HA -0.098 4.252 4.350 0.001 0.000 0.195 162 E C -0.256 176.089 176.600 -0.425 0.000 0.995 162 E CA 0.638 56.774 56.400 -0.440 0.000 0.836 162 E CB 0.083 29.307 29.700 -0.794 0.000 0.763 162 E HN 0.525 nan 8.360 nan 0.000 0.491 163 W N 1.156 122.448 121.300 -0.013 0.000 2.433 163 W HA 0.459 5.119 4.660 0.000 0.000 0.331 163 W C 1.027 177.532 176.519 -0.023 0.000 1.110 163 W CA -0.577 56.757 57.345 -0.019 0.000 1.450 163 W CB 0.553 29.999 29.460 -0.023 0.000 1.348 163 W HN 0.094 nan 8.180 nan 0.000 0.415 164 A N 2.325 125.207 122.820 0.103 0.000 1.986 164 A HA -0.248 4.073 4.320 0.001 0.000 0.220 164 A C 2.142 179.775 177.584 0.080 0.000 1.171 164 A CA 2.453 54.527 52.037 0.061 0.000 0.640 164 A CB -0.761 18.256 19.000 0.028 0.000 0.811 164 A HN 0.551 nan 8.150 nan 0.000 0.451 165 T N -1.278 113.345 114.554 0.114 0.000 2.962 165 T HA -0.095 4.255 4.350 0.001 0.000 0.270 165 T C 1.932 176.665 174.700 0.056 0.000 1.088 165 T CA 1.421 63.568 62.100 0.078 0.000 1.127 165 T CB -0.306 68.607 68.868 0.075 0.000 0.883 165 T HN 0.593 nan 8.240 nan 0.000 0.493 166 R N -0.098 120.458 120.500 0.094 0.000 2.173 166 R HA 0.209 4.549 4.340 0.001 0.000 0.208 166 R C 2.690 178.999 176.300 0.016 0.000 1.035 166 R CA 0.332 56.447 56.100 0.025 0.000 1.004 166 R CB -0.096 30.220 30.300 0.026 0.000 0.917 166 R HN 0.343 nan 8.270 nan 0.000 0.462 167 R N 1.582 122.108 120.500 0.044 0.000 2.103 167 R HA -0.211 4.129 4.340 0.001 0.000 0.242 167 R C 2.408 178.709 176.300 0.003 0.000 1.142 167 R CA 2.043 58.149 56.100 0.009 0.000 0.960 167 R CB -0.273 30.022 30.300 -0.009 0.000 0.858 167 R HN 0.434 nan 8.270 nan 0.000 0.439 168 Q N 0.135 119.945 119.800 0.017 0.000 2.226 168 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 168 Q C 1.626 177.658 176.000 0.053 0.000 0.975 168 Q CA 1.787 57.609 55.803 0.032 0.000 0.866 168 Q CB -0.505 28.251 28.738 0.030 0.000 0.915 168 Q HN 0.339 nan 8.270 nan 0.000 0.440 169 T N -0.800 113.768 114.554 0.023 0.000 2.977 169 T HA -0.027 4.323 4.350 0.001 0.000 0.271 169 T C 1.584 176.371 174.700 0.143 0.000 1.105 169 T CA 0.669 62.776 62.100 0.012 0.000 1.116 169 T CB -0.210 68.605 68.868 -0.089 0.000 0.878 169 T HN 0.319 nan 8.240 nan 0.000 0.509 170 L N 1.016 122.349 121.223 0.185 0.000 2.592 170 L HA 0.321 4.662 4.340 0.001 0.000 0.227 170 L C -0.024 177.051 176.870 0.343 0.000 1.127 170 L CA -0.285 54.767 54.840 0.355 0.000 0.884 170 L CB 0.274 42.497 42.059 0.273 0.000 1.065 170 L HN 0.151 nan 8.230 nan 0.000 0.457 171 V N 0.940 121.016 119.914 0.271 0.000 2.350 171 V HA 0.476 4.596 4.120 0.001 0.000 0.276 171 V C 0.623 176.880 176.094 0.271 0.000 1.028 171 V CA -0.669 61.748 62.300 0.195 0.000 0.860 171 V CB 1.164 33.068 31.823 0.134 0.000 0.990 171 V HN 0.206 nan 8.190 nan 0.000 0.453 172 A N 5.767 128.706 122.820 0.198 0.000 2.322 172 A HA 0.578 4.899 4.320 0.001 0.000 0.269 172 A C 0.172 177.992 177.584 0.394 0.000 1.094 172 A CA -0.512 51.733 52.037 0.346 0.000 0.807 172 A CB 0.427 19.563 19.000 0.228 0.000 1.047 172 A HN 0.796 nan 8.150 nan 0.000 0.487 173 K N 1.495 122.121 120.400 0.377 0.000 2.211 173 K HA 0.284 4.604 4.320 0.001 0.000 0.275 173 K C -0.098 176.646 176.600 0.240 0.000 1.024 173 K CA -0.471 55.991 56.287 0.291 0.000 0.887 173 K CB 1.671 34.279 32.500 0.182 0.000 1.084 173 K HN 0.700 nan 8.250 nan 0.000 0.463 174 R N 2.838 123.419 120.500 0.135 0.000 2.438 174 R HA 0.089 4.430 4.340 0.001 0.000 0.287 174 R C -0.660 175.549 176.300 -0.151 0.000 1.077 174 R CA 0.280 56.220 56.100 -0.266 0.000 1.034 174 R CB 0.630 30.812 30.300 -0.196 0.000 0.993 174 R HN 0.686 nan 8.270 nan 0.000 0.459 175 E N 2.557 122.633 120.200 -0.207 0.000 2.408 175 E HA 0.181 4.531 4.350 0.001 0.000 0.275 175 E C -1.359 175.169 176.600 -0.121 0.000 0.935 175 E CA -0.784 55.553 56.400 -0.106 0.000 0.775 175 E CB 2.384 32.051 29.700 -0.055 0.000 1.277 175 E HN 0.519 nan 8.360 nan 0.000 0.455 176 E N 1.652 121.806 120.200 -0.077 0.000 2.489 176 E HA 0.232 4.582 4.350 0.001 0.000 0.232 176 E C -1.035 175.537 176.600 -0.047 0.000 0.990 176 E CA -0.489 55.871 56.400 -0.067 0.000 0.768 176 E CB 0.815 30.481 29.700 -0.057 0.000 1.270 176 E HN 0.016 nan 8.360 nan 0.000 0.423 177 R N 2.799 123.271 120.500 -0.046 0.000 2.609 177 R HA 0.056 4.397 4.340 0.001 0.000 0.271 177 R C -0.819 175.462 176.300 -0.032 0.000 1.403 177 R CA -0.128 55.949 56.100 -0.038 0.000 1.138 177 R CB -0.405 29.871 30.300 -0.041 0.000 1.142 177 R HN 0.359 nan 8.270 nan 0.000 0.559 178 D N 2.326 122.709 120.400 -0.028 0.000 2.956 178 D HA -0.171 4.469 4.640 0.001 0.000 0.240 178 D C 0.983 177.270 176.300 -0.021 0.000 1.141 178 D CA 1.438 55.425 54.000 -0.023 0.000 0.820 178 D CB -1.257 39.531 40.800 -0.021 0.000 0.988 178 D HN 0.793 nan 8.370 nan 0.000 0.417 179 G N 0.105 108.892 108.800 -0.023 0.000 2.353 179 G HA2 -0.398 3.562 3.960 0.001 0.000 0.258 179 G HA3 -0.398 3.562 3.960 0.001 0.000 0.258 179 G C 0.254 175.140 174.900 -0.023 0.000 1.013 179 G CA 0.841 45.928 45.100 -0.021 0.000 0.622 179 G HN 0.566 nan 8.290 nan 0.000 0.535 180 E N 0.165 120.351 120.200 -0.024 0.000 2.283 180 E HA 0.470 4.820 4.350 0.001 0.000 0.278 180 E C -0.043 176.534 176.600 -0.039 0.000 1.027 180 E CA -0.521 55.866 56.400 -0.021 0.000 0.843 180 E CB 1.663 31.356 29.700 -0.013 0.000 1.062 180 E HN 0.103 nan 8.360 nan 0.000 0.401 181 V N 4.037 123.925 119.914 -0.042 0.000 2.465 181 V HA 0.235 4.356 4.120 0.001 0.000 0.279 181 V C -0.064 175.977 176.094 -0.088 0.000 1.045 181 V CA -0.442 61.800 62.300 -0.098 0.000 0.938 181 V CB 1.495 33.259 31.823 -0.099 0.000 0.986 181 V HN 0.368 nan 8.190 nan 0.000 0.467 182 V N 5.252 125.067 119.914 -0.166 0.000 2.656 182 V HA 0.486 4.607 4.120 0.001 0.000 0.307 182 V C -1.294 174.689 176.094 -0.185 0.000 1.051 182 V CA -0.815 61.440 62.300 -0.076 0.000 0.893 182 V CB 2.048 33.853 31.823 -0.030 0.000 0.999 182 V HN 0.745 nan 8.190 nan 0.000 0.426 183 Y N 3.223 123.614 120.300 0.151 0.000 2.328 183 Y HA 0.665 5.216 4.550 0.001 0.000 0.337 183 Y C 0.272 176.283 175.900 0.184 0.000 0.966 183 Y CA -0.588 57.633 58.100 0.202 0.000 1.136 183 Y CB 1.694 40.336 38.460 0.302 0.000 1.170 183 Y HN 0.566 nan 8.280 nan 0.000 0.470 184 R N 3.633 124.320 120.500 0.311 0.000 2.265 184 R HA 0.438 4.778 4.340 0.001 0.000 0.319 184 R C -2.140 174.375 176.300 0.357 0.000 1.006 184 R CA -0.602 55.645 56.100 0.245 0.000 0.880 184 R CB 0.125 30.531 30.300 0.177 0.000 1.077 184 R HN 0.537 nan 8.270 nan 0.000 0.454 185 F N 4.451 124.479 119.950 0.130 0.000 2.716 185 F HA 0.394 4.921 4.527 0.001 0.000 0.354 185 F C -1.262 174.679 175.800 0.235 0.000 1.168 185 F CA -1.009 57.114 58.000 0.205 0.000 1.045 185 F CB 1.172 40.352 39.000 0.299 0.000 1.311 185 F HN 0.551 nan 8.300 nan 0.000 0.477 186 D N 6.226 126.542 120.400 -0.140 0.000 2.210 186 D HA 0.429 5.069 4.640 0.001 0.000 0.249 186 D C -0.123 175.999 176.300 -0.296 0.000 1.062 186 D CA 0.194 54.148 54.000 -0.076 0.000 0.891 186 D CB 2.218 43.114 40.800 0.159 0.000 1.186 186 D HN 0.422 nan 8.370 nan 0.000 0.432 187 I N 2.075 122.591 120.570 -0.089 0.000 2.362 187 I HA 0.300 4.471 4.170 0.001 0.000 0.289 187 I C 0.328 176.517 176.117 0.119 0.000 0.994 187 I CA -0.633 60.616 61.300 -0.084 0.000 1.158 187 I CB 1.281 39.300 38.000 0.030 0.000 1.315 187 I HN -0.048 nan 8.210 nan 0.000 0.451 188 R N 6.097 126.652 120.500 0.092 0.000 2.288 188 R HA 0.450 4.790 4.340 0.001 0.000 0.326 188 R C 0.680 177.080 176.300 0.166 0.000 0.959 188 R CA -0.474 55.717 56.100 0.151 0.000 0.834 188 R CB 1.565 31.895 30.300 0.050 0.000 1.157 188 R HN 0.680 nan 8.270 nan 0.000 0.470 189 I N 0.959 121.647 120.570 0.196 0.000 2.493 189 I HA -0.178 3.993 4.170 0.001 0.000 0.254 189 I C 0.862 177.082 176.117 0.172 0.000 1.160 189 I CA 1.264 62.699 61.300 0.225 0.000 1.445 189 I CB 0.097 38.133 38.000 0.060 0.000 1.086 189 I HN 0.503 nan 8.210 nan 0.000 0.433 190 Q N -0.120 119.735 119.800 0.091 0.000 2.352 190 Q HA 0.477 4.817 4.340 0.001 0.000 0.270 190 Q C -0.503 175.502 176.000 0.008 0.000 1.006 190 Q CA 0.110 55.939 55.803 0.043 0.000 0.880 190 Q CB 2.032 30.781 28.738 0.018 0.000 1.392 190 Q HN 0.254 nan 8.270 nan 0.000 0.401 191 G N 2.334 111.123 108.800 -0.018 0.000 2.416 191 G HA2 -0.174 3.786 3.960 0.001 0.000 0.203 191 G HA3 -0.174 3.786 3.960 0.001 0.000 0.203 191 G C -1.124 173.742 174.900 -0.057 0.000 1.227 191 G CA -0.496 44.581 45.100 -0.038 0.000 1.041 191 G HN 0.626 nan 8.290 nan 0.000 0.546 192 E N 1.490 121.652 120.200 -0.062 0.000 2.414 192 E HA 0.263 4.614 4.350 0.001 0.000 0.263 192 E C 0.363 176.916 176.600 -0.079 0.000 1.000 192 E CA 0.380 56.737 56.400 -0.071 0.000 0.914 192 E CB 0.108 29.766 29.700 -0.070 0.000 0.948 192 E HN 0.504 nan 8.360 nan 0.000 0.444 193 N N 2.218 120.868 118.700 -0.084 0.000 2.735 193 N HA -0.225 4.516 4.740 0.001 0.000 0.248 193 N C -0.484 174.966 175.510 -0.100 0.000 1.083 193 N CA 0.978 53.974 53.050 -0.089 0.000 0.703 193 N CB -1.179 37.258 38.487 -0.082 0.000 1.005 193 N HN 0.629 nan 8.380 nan 0.000 0.550 194 E N 0.425 120.563 120.200 -0.104 0.000 2.465 194 E HA 0.041 4.391 4.350 0.001 0.000 0.260 194 E C -0.315 176.167 176.600 -0.197 0.000 0.980 194 E CA 0.252 56.591 56.400 -0.101 0.000 0.927 194 E CB 0.556 30.210 29.700 -0.077 0.000 0.934 194 E HN 0.119 nan 8.360 nan 0.000 0.459 195 T N 3.248 117.641 114.554 -0.269 0.000 2.930 195 T HA 0.066 4.416 4.350 0.001 0.000 0.306 195 T C -0.056 174.131 174.700 -0.854 0.000 1.045 195 T CA -0.631 61.171 62.100 -0.497 0.000 1.134 195 T CB 0.939 69.488 68.868 -0.532 0.000 0.961 195 T HN 0.280 nan 8.240 nan 0.000 0.545 196 V N 4.214 123.729 119.914 -0.664 0.000 2.585 196 V HA 0.221 4.341 4.120 0.001 0.000 0.296 196 V C -0.288 175.166 176.094 -1.066 0.000 1.035 196 V CA 0.325 62.205 62.300 -0.701 0.000 1.084 196 V CB -0.370 31.141 31.823 -0.519 0.000 0.953 196 V HN 0.621 nan 8.190 nan 0.000 0.483 197 F N 4.448 124.171 119.950 -0.379 0.000 2.546 197 F HA 0.716 5.243 4.527 0.001 0.000 0.320 197 F C -0.245 175.355 175.800 -0.334 0.000 1.076 197 F CA -0.923 56.894 58.000 -0.306 0.000 0.928 197 F CB 1.576 40.512 39.000 -0.106 0.000 1.189 197 F HN 0.245 nan 8.300 nan 0.000 0.465 198 F N 0.300 120.420 119.950 0.283 0.000 2.507 198 F HA 0.354 4.882 4.527 0.000 0.000 0.327 198 F C -0.073 175.814 175.800 0.146 0.000 1.068 198 F CA -1.096 57.004 58.000 0.167 0.000 0.965 198 F CB 1.124 40.188 39.000 0.107 0.000 1.192 198 F HN 0.260 nan 8.300 nan 0.000 0.476 199 D N 3.271 123.855 120.400 0.307 0.000 2.427 199 D HA 0.303 4.943 4.640 0.001 0.000 0.226 199 D C -0.351 175.989 176.300 0.065 0.000 1.076 199 D CA -0.162 53.937 54.000 0.165 0.000 0.849 199 D CB 0.529 41.406 40.800 0.129 0.000 1.052 199 D HN 0.538 nan 8.370 nan 0.000 0.515 200 I N 0.000 120.523 120.570 -0.078 0.000 2.984 200 I HA 0.000 4.170 4.170 0.001 0.000 0.288 200 I CA 0.000 61.208 61.300 -0.154 0.000 1.566 200 I CB 0.000 37.818 38.000 -0.303 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494