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 1je6_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEPHSLRYNL MVLSQDGSVQ SGFLAEGHLD GQPFLRYDRQ KRRAKPQGQW DATA SEQUENCE AEDVLGAETW DTETEDLTEN GQDLRRTLTH IKDQKGGLHS LQEIRVcEIH DATA SEQUENCE EDSSTRGSRH FYYNGELFLS QNLETQESTV PQSSRAQTLA MNVTNFWKED DATA SEQUENCE AMKTKTHYRA MQADcLQKLQ RYLKSGVAIR RTVPPMVNVT CSEVSEGNIT DATA SEQUENCE VTcRASSFYP RNITLTWRQD GVSLSHNTQQ WGDVLPDGNG TYQTWVATRI DATA SEQUENCE RQGEEQRFTc YMEHSGNHGT HPVPS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.249 176.300 -0.085 0.000 1.140 0 M CA 0.000 55.246 55.300 -0.091 0.000 0.988 0 M CB 0.000 32.528 32.600 -0.121 0.000 1.302 1 E N 2.170 122.292 120.200 -0.130 0.000 2.311 1 E HA 0.426 4.771 4.350 -0.008 0.000 0.281 1 E C -2.722 173.727 176.600 -0.250 0.000 0.905 1 E CA -1.738 54.575 56.400 -0.145 0.000 0.778 1 E CB 2.980 32.587 29.700 -0.154 0.000 1.240 1 E HN -0.050 nan 8.360 nan 0.000 0.410 2 P HA 0.257 nan 4.420 nan 0.000 0.293 2 P C -0.755 176.301 177.300 -0.407 0.000 1.304 2 P CA -0.473 62.345 63.100 -0.470 0.000 0.767 2 P CB 0.840 32.041 31.700 -0.833 0.000 1.247 3 H N -0.715 118.238 119.070 -0.194 0.000 2.511 3 H HA 0.420 4.971 4.556 -0.008 0.000 0.346 3 H C 0.437 175.692 175.328 -0.122 0.000 1.128 3 H CA 0.159 56.130 56.048 -0.128 0.000 1.342 3 H CB 0.939 30.642 29.762 -0.098 0.000 1.470 3 H HN 0.455 nan 8.280 nan 0.000 0.546 4 S N 2.464 118.197 115.700 0.056 0.000 2.564 4 S HA 0.479 4.945 4.470 -0.008 0.000 0.274 4 S C -1.397 173.216 174.600 0.022 0.000 1.124 4 S CA -0.975 57.235 58.200 0.017 0.000 0.869 4 S CB 2.096 65.293 63.200 -0.005 0.000 1.105 4 S HN 0.321 nan 8.310 nan 0.000 0.472 5 L N 2.031 123.267 121.223 0.022 0.000 2.372 5 L HA 0.658 4.993 4.340 -0.008 0.000 0.273 5 L C -0.433 176.426 176.870 -0.017 0.000 0.989 5 L CA -0.367 54.471 54.840 -0.002 0.000 0.841 5 L CB 1.448 43.535 42.059 0.047 0.000 1.225 5 L HN 0.950 nan 8.230 nan 0.000 0.414 6 R N 3.943 124.402 120.500 -0.068 0.000 2.637 6 R HA 0.558 4.893 4.340 -0.008 0.000 0.291 6 R C -1.806 174.412 176.300 -0.137 0.000 0.963 6 R CA -0.548 55.533 56.100 -0.032 0.000 0.901 6 R CB 1.442 31.732 30.300 -0.016 0.000 1.160 6 R HN 0.641 nan 8.270 nan 0.000 0.457 7 Y N 1.598 122.005 120.300 0.179 0.000 2.425 7 Y HA 0.373 4.918 4.550 -0.009 0.000 0.344 7 Y C -0.056 175.918 175.900 0.125 0.000 0.969 7 Y CA -0.882 57.325 58.100 0.178 0.000 1.052 7 Y CB 2.332 40.876 38.460 0.139 0.000 1.215 7 Y HN 0.410 nan 8.280 nan 0.000 0.451 8 N N 3.829 122.700 118.700 0.284 0.000 2.479 8 N HA 0.345 5.080 4.740 -0.008 0.000 0.261 8 N C -1.635 173.995 175.510 0.200 0.000 0.979 8 N CA -0.383 52.779 53.050 0.187 0.000 0.930 8 N CB 1.870 40.446 38.487 0.147 0.000 1.172 8 N HN 0.372 nan 8.380 nan 0.000 0.499 9 L N 2.339 123.662 121.223 0.168 0.000 2.334 9 L HA 0.598 4.933 4.340 -0.008 0.000 0.276 9 L C -0.061 176.918 176.870 0.181 0.000 1.014 9 L CA -0.383 54.558 54.840 0.169 0.000 0.815 9 L CB 1.816 43.923 42.059 0.080 0.000 1.268 9 L HN 0.537 nan 8.230 nan 0.000 0.428 10 M N 3.959 123.691 119.600 0.220 0.000 2.421 10 M HA 0.589 5.065 4.480 -0.008 0.000 0.287 10 M C -1.656 174.788 176.300 0.240 0.000 1.183 10 M CA -0.597 54.830 55.300 0.212 0.000 0.916 10 M CB 2.341 35.042 32.600 0.169 0.000 1.701 10 M HN 0.310 nan 8.290 nan 0.000 0.470 11 V N 2.960 123.011 119.914 0.228 0.000 3.001 11 V HA 0.925 5.040 4.120 -0.008 0.000 0.314 11 V C -1.059 175.152 176.094 0.196 0.000 1.099 11 V CA -0.666 61.768 62.300 0.223 0.000 0.989 11 V CB 1.716 33.670 31.823 0.219 0.000 1.040 11 V HN 1.075 nan 8.190 nan 0.000 0.434 12 L N 0.449 121.775 121.223 0.172 0.000 2.654 12 L HA 1.054 5.390 4.340 -0.008 0.000 0.257 12 L C -0.586 176.371 176.870 0.145 0.000 1.093 12 L CA -0.482 54.452 54.840 0.157 0.000 0.903 12 L CB 1.850 43.981 42.059 0.121 0.000 1.520 12 L HN 1.051 nan 8.230 nan 0.000 0.402 13 S N -1.316 114.472 115.700 0.147 0.000 2.572 13 S HA 0.468 4.933 4.470 -0.008 0.000 0.274 13 S C -0.454 174.212 174.600 0.111 0.000 1.150 13 S CA -0.605 57.675 58.200 0.134 0.000 0.944 13 S CB 2.065 65.363 63.200 0.164 0.000 1.071 13 S HN 0.839 nan 8.310 nan 0.000 0.479 14 Q N 0.998 120.845 119.800 0.078 0.000 2.350 14 Q HA 0.266 4.601 4.340 -0.008 0.000 0.225 14 Q C -0.009 176.016 176.000 0.042 0.000 0.878 14 Q CA 0.096 55.927 55.803 0.047 0.000 0.935 14 Q CB 0.363 29.122 28.738 0.035 0.000 1.099 14 Q HN 0.742 nan 8.270 nan 0.000 0.527 15 D N -1.386 119.049 120.400 0.058 0.000 2.525 15 D HA 0.163 4.799 4.640 -0.008 0.000 0.231 15 D C 0.479 176.820 176.300 0.068 0.000 1.216 15 D CA 0.536 54.566 54.000 0.050 0.000 0.813 15 D CB 1.593 42.414 40.800 0.037 0.000 1.108 15 D HN 0.307 nan 8.370 nan 0.000 0.524 16 G N 0.593 109.453 108.800 0.101 0.000 2.183 16 G HA2 -0.167 3.789 3.960 -0.008 0.000 0.168 16 G HA3 -0.167 3.789 3.960 -0.008 0.000 0.168 16 G C 0.002 174.946 174.900 0.072 0.000 1.008 16 G CA -0.056 45.106 45.100 0.103 0.000 0.677 16 G HN 0.153 nan 8.290 nan 0.000 0.498 17 S N 0.006 115.750 115.700 0.075 0.000 2.647 17 S HA 0.583 5.048 4.470 -0.008 0.000 0.300 17 S C 0.120 174.766 174.600 0.076 0.000 1.129 17 S CA -0.555 57.682 58.200 0.063 0.000 1.029 17 S CB 2.535 65.766 63.200 0.052 0.000 1.007 17 S HN 0.695 nan 8.310 nan 0.000 0.484 18 V N 4.148 124.108 119.914 0.076 0.000 2.485 18 V HA 0.080 4.195 4.120 -0.008 0.000 0.287 18 V C 0.897 177.046 176.094 0.091 0.000 1.022 18 V CA 0.021 62.377 62.300 0.093 0.000 1.067 18 V CB 0.572 32.451 31.823 0.094 0.000 0.967 18 V HN 0.859 nan 8.190 nan 0.000 0.479 19 Q N 3.628 123.486 119.800 0.096 0.000 2.432 19 Q HA 0.137 4.473 4.340 -0.008 0.000 0.264 19 Q C 0.588 176.651 176.000 0.104 0.000 1.035 19 Q CA -0.181 55.675 55.803 0.088 0.000 0.908 19 Q CB 0.740 29.529 28.738 0.085 0.000 1.280 19 Q HN 0.955 nan 8.270 nan 0.000 0.455 20 S N 1.890 117.646 115.700 0.093 0.000 2.593 20 S HA 0.607 5.072 4.470 -0.008 0.000 0.269 20 S C 0.680 175.363 174.600 0.138 0.000 1.334 20 S CA -0.192 58.074 58.200 0.111 0.000 1.015 20 S CB 1.047 64.299 63.200 0.087 0.000 0.912 20 S HN 1.160 nan 8.310 nan 0.000 0.541 21 G N 1.059 109.976 108.800 0.194 0.000 2.528 21 G HA2 0.095 4.050 3.960 -0.008 0.000 0.262 21 G HA3 0.095 4.050 3.960 -0.008 0.000 0.262 21 G C -0.420 174.714 174.900 0.391 0.000 1.200 21 G CA 0.477 45.725 45.100 0.246 0.000 0.951 21 G HN 2.174 nan 8.290 nan 0.000 0.566 22 F N -3.459 116.571 119.950 0.133 0.000 3.265 22 F HA 0.741 5.263 4.527 -0.007 0.000 0.328 22 F C -1.186 174.706 175.800 0.153 0.000 1.117 22 F CA -1.512 56.539 58.000 0.086 0.000 0.850 22 F CB 0.550 39.544 39.000 -0.011 0.000 1.470 22 F HN 0.711 nan 8.300 nan 0.000 0.473 23 L N 1.312 122.720 121.223 0.309 0.000 2.370 23 L HA 1.000 5.335 4.340 -0.008 0.000 0.266 23 L C -0.659 176.409 176.870 0.332 0.000 1.002 23 L CA -1.055 53.917 54.840 0.220 0.000 0.818 23 L CB 1.897 44.049 42.059 0.155 0.000 1.325 23 L HN 1.136 nan 8.230 nan 0.000 0.418 24 A N 1.886 124.874 122.820 0.281 0.000 2.594 24 A HA 0.712 5.027 4.320 -0.008 0.000 0.296 24 A C -1.551 176.159 177.584 0.210 0.000 1.061 24 A CA -0.510 51.701 52.037 0.290 0.000 0.689 24 A CB 2.004 21.236 19.000 0.387 0.000 1.280 24 A HN 0.713 nan 8.150 nan 0.000 0.406 25 E N 0.059 120.380 120.200 0.203 0.000 2.293 25 E HA 0.590 4.935 4.350 -0.008 0.000 0.270 25 E C -0.362 176.319 176.600 0.136 0.000 0.879 25 E CA -0.692 55.771 56.400 0.106 0.000 0.756 25 E CB 2.361 32.155 29.700 0.158 0.000 1.208 25 E HN 0.983 nan 8.360 nan 0.000 0.428 26 G N 2.190 110.924 108.800 -0.110 0.000 2.544 26 G HA2 0.491 4.446 3.960 -0.008 0.000 0.313 26 G HA3 0.491 4.446 3.960 -0.008 0.000 0.313 26 G C -1.383 173.553 174.900 0.060 0.000 1.316 26 G CA -0.362 44.670 45.100 -0.113 0.000 0.944 26 G HN 0.423 nan 8.290 nan 0.000 0.489 27 H N 0.683 119.851 119.070 0.163 0.000 2.538 27 H HA 0.591 5.142 4.556 -0.008 0.000 0.353 27 H C -0.794 174.592 175.328 0.096 0.000 1.109 27 H CA -0.725 55.441 56.048 0.197 0.000 1.192 27 H CB 2.373 32.179 29.762 0.074 0.000 1.555 27 H HN 0.467 nan 8.280 nan 0.000 0.518 28 L N 2.301 123.600 121.223 0.127 0.000 2.341 28 L HA 0.344 4.679 4.340 -0.008 0.000 0.278 28 L C -0.382 176.523 176.870 0.059 0.000 1.005 28 L CA -0.400 54.404 54.840 -0.059 0.000 0.818 28 L CB 1.087 42.944 42.059 -0.336 0.000 1.259 28 L HN 0.696 nan 8.230 nan 0.000 0.418 29 D N 4.586 125.028 120.400 0.070 0.000 2.692 29 D HA -0.185 4.451 4.640 -0.008 0.000 0.233 29 D C 1.201 177.591 176.300 0.151 0.000 1.172 29 D CA 1.703 55.771 54.000 0.113 0.000 0.636 29 D CB -0.962 39.930 40.800 0.153 0.000 1.028 29 D HN 1.153 nan 8.370 nan 0.000 0.419 30 G N -1.430 107.453 108.800 0.138 0.000 2.234 30 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.260 30 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.260 30 G C 0.171 175.203 174.900 0.220 0.000 0.987 30 G CA 0.367 45.562 45.100 0.158 0.000 0.625 30 G HN 0.432 nan 8.290 nan 0.000 0.532 31 Q N 0.732 120.665 119.800 0.222 0.000 2.274 31 Q HA 0.487 4.822 4.340 -0.008 0.000 0.260 31 Q C -2.649 173.440 176.000 0.148 0.000 0.974 31 Q CA -1.944 53.969 55.803 0.183 0.000 0.876 31 Q CB 2.006 30.837 28.738 0.155 0.000 1.297 31 Q HN 0.200 nan 8.270 nan 0.000 0.446 32 P HA 0.078 nan 4.420 nan 0.000 0.271 32 P C -0.335 176.956 177.300 -0.015 0.000 1.216 32 P CA 0.085 63.045 63.100 -0.234 0.000 0.776 32 P CB 0.252 31.756 31.700 -0.327 0.000 0.881 33 F N 1.822 121.640 119.950 -0.220 0.000 2.938 33 F HA 0.443 4.965 4.527 -0.008 0.000 0.370 33 F C -0.919 174.899 175.800 0.029 0.000 0.981 33 F CA -0.270 57.669 58.000 -0.101 0.000 1.108 33 F CB 0.084 39.024 39.000 -0.101 0.000 1.086 33 F HN 0.117 nan 8.300 nan 0.000 0.569 34 L N 1.767 122.473 121.223 -0.862 0.000 2.371 34 L HA 0.799 5.134 4.340 -0.008 0.000 0.262 34 L C -1.150 175.521 176.870 -0.331 0.000 1.006 34 L CA -1.038 53.438 54.840 -0.608 0.000 0.818 34 L CB 2.203 43.758 42.059 -0.840 0.000 1.354 34 L HN 0.232 nan 8.230 nan 0.000 0.415 35 R N 2.460 122.841 120.500 -0.198 0.000 2.523 35 R HA 0.269 4.604 4.340 -0.008 0.000 0.278 35 R C -2.143 174.124 176.300 -0.055 0.000 1.150 35 R CA -0.519 55.510 56.100 -0.117 0.000 0.987 35 R CB 1.018 31.213 30.300 -0.175 0.000 1.232 35 R HN 0.617 nan 8.270 nan 0.000 0.424 36 Y N 3.212 123.460 120.300 -0.087 0.000 2.335 36 Y HA 0.224 4.769 4.550 -0.008 0.000 0.331 36 Y C -0.354 175.439 175.900 -0.178 0.000 1.094 36 Y CA -0.006 58.025 58.100 -0.115 0.000 1.253 36 Y CB 1.049 39.441 38.460 -0.114 0.000 1.203 36 Y HN 0.547 nan 8.280 nan 0.000 0.508 37 D N 6.719 126.573 120.400 -0.909 0.000 2.456 37 D HA 0.119 4.754 4.640 -0.008 0.000 0.219 37 D C 1.097 176.823 176.300 -0.956 0.000 1.126 37 D CA -0.114 53.468 54.000 -0.697 0.000 0.890 37 D CB 0.480 40.996 40.800 -0.475 0.000 1.025 37 D HN 0.842 nan 8.370 nan 0.000 0.511 38 R N 2.686 122.823 120.500 -0.605 0.000 2.139 38 R HA -0.189 4.146 4.340 -0.008 0.000 0.243 38 R C 1.479 177.638 176.300 -0.234 0.000 1.145 38 R CA 1.671 57.570 56.100 -0.334 0.000 0.976 38 R CB 0.362 30.589 30.300 -0.121 0.000 0.866 38 R HN 0.546 nan 8.270 nan 0.000 0.449 39 Q N -0.290 119.376 119.800 -0.224 0.000 2.036 39 Q HA -0.051 4.285 4.340 -0.008 0.000 0.195 39 Q C 1.621 177.530 176.000 -0.151 0.000 0.971 39 Q CA 1.119 56.835 55.803 -0.144 0.000 0.826 39 Q CB 0.163 28.832 28.738 -0.116 0.000 0.896 39 Q HN 0.223 nan 8.270 nan 0.000 0.449 40 K N 0.873 121.153 120.400 -0.199 0.000 2.555 40 K HA 0.055 4.371 4.320 -0.008 0.000 0.193 40 K C -0.337 176.154 176.600 -0.182 0.000 1.032 40 K CA 0.084 56.271 56.287 -0.168 0.000 1.004 40 K CB 0.137 32.532 32.500 -0.174 0.000 0.804 40 K HN 0.137 nan 8.250 nan 0.000 0.496 41 R N 1.212 121.552 120.500 -0.268 0.000 3.322 41 R HA -0.185 4.151 4.340 -0.008 0.000 0.253 41 R C -0.632 175.576 176.300 -0.153 0.000 0.987 41 R CA 0.675 56.654 56.100 -0.202 0.000 0.666 41 R CB -1.712 28.602 30.300 0.022 0.000 1.072 41 R HN 0.200 nan 8.270 nan 0.000 0.447 42 R N -0.335 119.929 120.500 -0.393 0.000 2.771 42 R HA 0.587 4.922 4.340 -0.008 0.000 0.274 42 R C -0.537 175.660 176.300 -0.172 0.000 0.987 42 R CA -0.511 55.503 56.100 -0.144 0.000 0.908 42 R CB 2.111 32.330 30.300 -0.134 0.000 1.213 42 R HN 0.255 nan 8.270 nan 0.000 0.468 43 A N 2.717 125.612 122.820 0.126 0.000 2.309 43 A HA 0.449 4.764 4.320 -0.008 0.000 0.290 43 A C -0.266 177.231 177.584 -0.144 0.000 1.206 43 A CA -0.203 51.944 52.037 0.184 0.000 0.850 43 A CB 0.331 19.585 19.000 0.422 0.000 1.118 43 A HN 0.518 nan 8.150 nan 0.000 0.523 44 K N 3.155 123.324 120.400 -0.385 0.000 2.281 44 K HA 0.573 4.888 4.320 -0.008 0.000 0.242 44 K C -2.799 173.249 176.600 -0.920 0.000 0.971 44 K CA -2.031 53.783 56.287 -0.787 0.000 0.834 44 K CB 2.199 34.393 32.500 -0.510 0.000 1.181 44 K HN 0.479 nan 8.250 nan 0.000 0.435 45 P HA 0.055 nan 4.420 nan 0.000 0.277 45 P C -1.057 176.045 177.300 -0.329 0.000 1.240 45 P CA -0.273 62.493 63.100 -0.557 0.000 0.798 45 P CB 0.714 32.246 31.700 -0.279 0.000 0.979 46 Q N 0.640 120.295 119.800 -0.242 0.000 3.035 46 Q HA 0.498 4.833 4.340 -0.008 0.000 0.354 46 Q C -0.165 175.598 176.000 -0.394 0.000 1.247 46 Q CA -0.252 55.377 55.803 -0.289 0.000 1.068 46 Q CB -0.328 28.235 28.738 -0.291 0.000 1.424 46 Q HN 0.820 nan 8.270 nan 0.000 0.486 47 G N 0.095 108.707 108.800 -0.313 0.000 2.317 47 G HA2 -0.141 3.814 3.960 -0.008 0.000 0.445 47 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.445 47 G C -0.200 174.727 174.900 0.044 0.000 1.486 47 G CA -0.802 44.075 45.100 -0.372 0.000 0.991 47 G HN 0.364 nan 8.290 nan 0.000 0.660 48 Q N -0.549 119.486 119.800 0.391 0.000 2.291 48 Q HA -0.070 4.265 4.340 -0.008 0.000 0.205 48 Q C 2.115 178.370 176.000 0.426 0.000 0.970 48 Q CA 2.090 58.098 55.803 0.343 0.000 0.876 48 Q CB 0.004 28.903 28.738 0.267 0.000 0.935 48 Q HN 0.710 nan 8.270 nan 0.000 0.455 49 W N 0.907 122.234 121.300 0.045 0.000 2.304 49 W HA -0.186 4.469 4.660 -0.008 0.000 0.328 49 W C 2.409 178.984 176.519 0.092 0.000 1.242 49 W CA 0.980 58.358 57.345 0.056 0.000 1.243 49 W CB -1.580 27.908 29.460 0.047 0.000 1.170 49 W HN 0.096 nan 8.180 nan 0.000 0.460 50 A N -0.075 122.955 122.820 0.351 0.000 2.015 50 A HA -0.176 4.139 4.320 -0.008 0.000 0.219 50 A C 2.035 179.846 177.584 0.378 0.000 1.163 50 A CA 1.813 54.043 52.037 0.322 0.000 0.646 50 A CB -0.842 18.359 19.000 0.334 0.000 0.806 50 A HN 0.464 nan 8.150 nan 0.000 0.448 51 E N 0.068 120.436 120.200 0.280 0.000 2.047 51 E HA -0.193 4.152 4.350 -0.008 0.000 0.191 51 E C 0.988 177.729 176.600 0.235 0.000 0.987 51 E CA 1.329 57.870 56.400 0.236 0.000 0.799 51 E CB -0.122 29.642 29.700 0.107 0.000 0.752 51 E HN 0.492 nan 8.360 nan 0.000 0.449 52 D N -0.319 120.200 120.400 0.198 0.000 2.363 52 D HA -0.054 4.582 4.640 -0.008 0.000 0.220 52 D C 1.465 177.847 176.300 0.137 0.000 0.994 52 D CA 0.435 54.524 54.000 0.149 0.000 0.890 52 D CB 0.811 41.680 40.800 0.116 0.000 0.906 52 D HN 0.143 nan 8.370 nan 0.000 0.530 53 V N 0.162 120.172 119.914 0.160 0.000 3.048 53 V HA 0.098 4.213 4.120 -0.008 0.000 0.241 53 V C 1.020 177.172 176.094 0.096 0.000 1.129 53 V CA 0.252 62.620 62.300 0.114 0.000 1.128 53 V CB 0.738 32.623 31.823 0.102 0.000 0.849 53 V HN 0.026 nan 8.190 nan 0.000 0.475 54 L N 0.995 122.299 121.223 0.134 0.000 2.292 54 L HA 0.635 4.970 4.340 -0.008 0.000 0.284 54 L C 0.696 177.630 176.870 0.106 0.000 1.065 54 L CA -0.071 54.774 54.840 0.008 0.000 0.806 54 L CB 0.965 42.876 42.059 -0.247 0.000 1.175 54 L HN 0.258 nan 8.230 nan 0.000 0.431 55 G N 0.901 109.700 108.800 -0.001 0.000 2.502 55 G HA2 0.443 4.398 3.960 -0.008 0.000 0.305 55 G HA3 0.443 4.398 3.960 -0.008 0.000 0.305 55 G C 0.846 175.809 174.900 0.105 0.000 1.190 55 G CA 0.050 45.207 45.100 0.094 0.000 0.933 55 G HN 0.794 nan 8.290 nan 0.000 0.503 56 A N -0.420 122.538 122.820 0.231 0.000 1.997 56 A HA -0.144 4.171 4.320 -0.008 0.000 0.221 56 A C 1.992 179.668 177.584 0.153 0.000 1.172 56 A CA 2.267 54.469 52.037 0.275 0.000 0.645 56 A CB -0.549 18.565 19.000 0.191 0.000 0.813 56 A HN 0.806 nan 8.150 nan 0.000 0.454 57 E N -0.952 119.291 120.200 0.072 0.000 2.085 57 E HA -0.183 4.163 4.350 -0.008 0.000 0.194 57 E C 1.938 178.544 176.600 0.011 0.000 0.994 57 E CA 1.727 58.152 56.400 0.042 0.000 0.801 57 E CB -0.138 29.576 29.700 0.023 0.000 0.743 57 E HN 0.590 nan 8.360 nan 0.000 0.453 58 T N -0.455 114.042 114.554 -0.094 0.000 2.770 58 T HA -0.137 4.208 4.350 -0.008 0.000 0.263 58 T C 1.101 175.705 174.700 -0.161 0.000 1.039 58 T CA 1.423 63.409 62.100 -0.189 0.000 1.142 58 T CB -0.396 68.215 68.868 -0.429 0.000 0.868 58 T HN 0.415 nan 8.240 nan 0.000 0.435 59 W N 1.658 123.030 121.300 0.119 0.000 2.425 59 W HA -0.024 4.631 4.660 -0.008 0.000 0.277 59 W C 2.030 178.608 176.519 0.099 0.000 1.231 59 W CA -0.089 57.314 57.345 0.097 0.000 1.248 59 W CB -0.234 29.262 29.460 0.059 0.000 1.117 59 W HN 0.207 nan 8.180 nan 0.000 0.568 60 D N -0.285 120.271 120.400 0.260 0.000 2.097 60 D HA -0.131 4.504 4.640 -0.008 0.000 0.197 60 D C 2.118 178.510 176.300 0.152 0.000 0.984 60 D CA 1.957 56.067 54.000 0.183 0.000 0.826 60 D CB -0.877 39.999 40.800 0.127 0.000 0.973 60 D HN 0.001 nan 8.370 nan 0.000 0.460 61 T N 1.325 115.951 114.554 0.121 0.000 2.674 61 T HA -0.119 4.227 4.350 -0.008 0.000 0.265 61 T C 1.685 176.459 174.700 0.122 0.000 1.039 61 T CA 0.957 63.113 62.100 0.095 0.000 1.150 61 T CB -0.137 68.770 68.868 0.065 0.000 0.864 61 T HN 0.113 nan 8.240 nan 0.000 0.427 62 E N 0.798 121.104 120.200 0.178 0.000 2.153 62 E HA -0.087 4.258 4.350 -0.008 0.000 0.194 62 E C 2.434 179.168 176.600 0.223 0.000 0.988 62 E CA 1.102 57.633 56.400 0.218 0.000 0.811 62 E CB -0.462 29.430 29.700 0.320 0.000 0.746 62 E HN 0.448 nan 8.360 nan 0.000 0.466 63 T N 1.114 115.825 114.554 0.261 0.000 2.812 63 T HA -0.099 4.247 4.350 -0.008 0.000 0.264 63 T C 1.718 176.539 174.700 0.201 0.000 1.042 63 T CA 1.054 63.326 62.100 0.287 0.000 1.140 63 T CB -0.030 69.009 68.868 0.284 0.000 0.870 63 T HN 0.248 nan 8.240 nan 0.000 0.445 64 E N 0.924 121.208 120.200 0.140 0.000 2.028 64 E HA -0.136 4.209 4.350 -0.008 0.000 0.191 64 E C 2.087 178.709 176.600 0.037 0.000 0.988 64 E CA 1.128 57.581 56.400 0.087 0.000 0.799 64 E CB -0.106 29.633 29.700 0.065 0.000 0.755 64 E HN 0.362 nan 8.360 nan 0.000 0.447 65 D N 0.964 121.375 120.400 0.018 0.000 2.092 65 D HA -0.160 4.475 4.640 -0.008 0.000 0.193 65 D C 2.128 178.361 176.300 -0.111 0.000 0.994 65 D CA 0.969 54.939 54.000 -0.050 0.000 0.828 65 D CB -0.340 40.422 40.800 -0.063 0.000 0.963 65 D HN 0.117 nan 8.370 nan 0.000 0.450 66 L N 0.507 121.678 121.223 -0.087 0.000 2.083 66 L HA -0.155 4.180 4.340 -0.008 0.000 0.209 66 L C 2.495 179.120 176.870 -0.408 0.000 1.083 66 L CA 1.122 55.843 54.840 -0.199 0.000 0.752 66 L CB -0.663 41.401 42.059 0.009 0.000 0.899 66 L HN 0.048 nan 8.230 nan 0.000 0.433 67 T N -0.830 113.658 114.554 -0.110 0.000 2.746 67 T HA -0.235 4.110 4.350 -0.008 0.000 0.267 67 T C 1.752 176.344 174.700 -0.180 0.000 1.039 67 T CA 1.652 63.718 62.100 -0.057 0.000 1.142 67 T CB -0.075 68.890 68.868 0.161 0.000 0.866 67 T HN 0.404 nan 8.240 nan 0.000 0.444 68 E N 1.389 121.510 120.200 -0.131 0.000 2.058 68 E HA -0.194 4.151 4.350 -0.008 0.000 0.194 68 E C 2.189 178.681 176.600 -0.180 0.000 0.997 68 E CA 1.314 57.647 56.400 -0.112 0.000 0.801 68 E CB -0.169 29.482 29.700 -0.082 0.000 0.746 68 E HN 0.280 nan 8.360 nan 0.000 0.450 69 N N 0.087 118.627 118.700 -0.267 0.000 2.094 69 N HA -0.160 4.575 4.740 -0.008 0.000 0.191 69 N C 1.850 177.141 175.510 -0.365 0.000 1.023 69 N CA 1.519 54.394 53.050 -0.292 0.000 0.857 69 N CB -0.681 37.593 38.487 -0.355 0.000 1.013 69 N HN 0.384 nan 8.380 nan 0.000 0.426 70 G N 0.749 109.118 108.800 -0.718 0.000 2.422 70 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.218 70 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.218 70 G C 1.561 176.359 174.900 -0.170 0.000 1.146 70 G CA 0.477 45.163 45.100 -0.691 0.000 0.769 70 G HN 0.392 nan 8.290 nan 0.000 0.547 71 Q N 0.185 119.920 119.800 -0.108 0.000 2.020 71 Q HA -0.094 4.241 4.340 -0.008 0.000 0.202 71 Q C 2.266 178.293 176.000 0.046 0.000 0.982 71 Q CA 1.426 57.234 55.803 0.008 0.000 0.838 71 Q CB -0.097 28.645 28.738 0.007 0.000 0.899 71 Q HN 0.361 nan 8.270 nan 0.000 0.423 72 D N 0.373 120.787 120.400 0.024 0.000 2.104 72 D HA -0.153 4.482 4.640 -0.008 0.000 0.194 72 D C 1.910 178.325 176.300 0.191 0.000 0.994 72 D CA 0.880 54.937 54.000 0.095 0.000 0.830 72 D CB -0.047 40.776 40.800 0.039 0.000 0.959 72 D HN 0.115 nan 8.370 nan 0.000 0.452 73 L N 1.030 122.342 121.223 0.149 0.000 2.017 73 L HA -0.106 4.229 4.340 -0.008 0.000 0.208 73 L C 2.450 179.448 176.870 0.214 0.000 1.073 73 L CA 1.379 56.356 54.840 0.228 0.000 0.745 73 L CB -0.955 41.209 42.059 0.175 0.000 0.894 73 L HN 0.025 nan 8.230 nan 0.000 0.432 74 R N -0.860 119.735 120.500 0.159 0.000 2.120 74 R HA -0.174 4.161 4.340 -0.008 0.000 0.234 74 R C 2.288 178.678 176.300 0.150 0.000 1.123 74 R CA 1.159 57.352 56.100 0.154 0.000 0.975 74 R CB -0.200 30.184 30.300 0.140 0.000 0.866 74 R HN 0.300 nan 8.270 nan 0.000 0.446 75 R N 0.089 120.697 120.500 0.179 0.000 2.090 75 R HA -0.062 4.273 4.340 -0.008 0.000 0.228 75 R C 1.768 178.199 176.300 0.218 0.000 1.110 75 R CA 1.626 57.856 56.100 0.217 0.000 0.973 75 R CB -0.019 30.442 30.300 0.269 0.000 0.869 75 R HN 0.075 nan 8.270 nan 0.000 0.440 76 T N 1.568 116.291 114.554 0.281 0.000 2.821 76 T HA -0.103 4.242 4.350 -0.008 0.000 0.267 76 T C 1.686 176.370 174.700 -0.027 0.000 1.046 76 T CA 0.928 63.134 62.100 0.177 0.000 1.139 76 T CB -0.110 68.998 68.868 0.400 0.000 0.871 76 T HN 0.173 nan 8.240 nan 0.000 0.454 77 L N 0.854 122.117 121.223 0.066 0.000 2.017 77 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 77 L C 2.640 179.461 176.870 -0.082 0.000 1.073 77 L CA 1.552 56.404 54.840 0.020 0.000 0.745 77 L CB -0.905 41.231 42.059 0.128 0.000 0.894 77 L HN 0.305 nan 8.230 nan 0.000 0.432 78 T N -1.760 112.773 114.554 -0.036 0.000 2.699 78 T HA -0.308 4.038 4.350 -0.008 0.000 0.268 78 T C 1.706 176.318 174.700 -0.146 0.000 1.036 78 T CA 1.960 64.025 62.100 -0.058 0.000 1.147 78 T CB -0.400 68.474 68.868 0.010 0.000 0.862 78 T HN 0.506 nan 8.240 nan 0.000 0.446 79 H N 0.706 119.564 119.070 -0.352 0.000 2.357 79 H HA 0.124 4.675 4.556 -0.008 0.000 0.301 79 H C 2.054 177.093 175.328 -0.483 0.000 1.082 79 H CA 1.227 56.952 56.048 -0.538 0.000 1.342 79 H CB -0.544 28.494 29.762 -1.207 0.000 1.389 79 H HN 0.332 nan 8.280 nan 0.000 0.511 80 I N 0.957 121.171 120.570 -0.592 0.000 2.208 80 I HA -0.246 3.919 4.170 -0.008 0.000 0.245 80 I C 1.164 176.919 176.117 -0.604 0.000 1.097 80 I CA 1.226 62.106 61.300 -0.700 0.000 1.363 80 I CB -0.241 37.313 38.000 -0.742 0.000 1.051 80 I HN 0.325 nan 8.210 nan 0.000 0.413 81 K N 0.190 120.304 120.400 -0.477 0.000 2.098 81 K HA 0.142 4.457 4.320 -0.008 0.000 0.244 81 K C 0.189 176.592 176.600 -0.328 0.000 1.014 81 K CA -0.494 55.542 56.287 -0.418 0.000 0.917 81 K CB 1.238 33.414 32.500 -0.541 0.000 1.072 81 K HN -0.208 nan 8.250 nan 0.000 0.477 82 D N -1.002 119.259 120.400 -0.231 0.000 2.431 82 D HA -0.023 4.612 4.640 -0.008 0.000 0.227 82 D C 0.874 177.111 176.300 -0.105 0.000 1.030 82 D CA 1.000 54.897 54.000 -0.171 0.000 0.897 82 D CB 0.763 41.477 40.800 -0.143 0.000 1.058 82 D HN 0.739 nan 8.370 nan 0.000 0.500 83 Q N -1.403 118.341 119.800 -0.094 0.000 2.039 83 Q HA 0.166 4.501 4.340 -0.008 0.000 0.153 83 Q C -0.010 175.963 176.000 -0.046 0.000 0.617 83 Q CA -0.501 55.271 55.803 -0.052 0.000 0.885 83 Q CB 1.118 29.843 28.738 -0.022 0.000 1.090 83 Q HN -0.206 nan 8.270 nan 0.000 0.300 84 K N 0.550 120.939 120.400 -0.019 0.000 2.061 84 K HA -0.101 4.214 4.320 -0.008 0.000 0.519 84 K C -0.104 176.580 176.600 0.139 0.000 1.621 84 K CA 1.164 57.486 56.287 0.059 0.000 1.039 84 K CB -0.740 31.781 32.500 0.036 0.000 1.584 84 K HN 0.621 nan 8.250 nan 0.000 0.770 85 G N -1.514 107.449 108.800 0.271 0.000 2.682 85 G HA2 0.639 4.594 3.960 -0.008 0.000 0.303 85 G HA3 0.639 4.594 3.960 -0.008 0.000 0.303 85 G C -0.085 174.883 174.900 0.114 0.000 1.341 85 G CA 0.365 45.581 45.100 0.193 0.000 0.784 85 G HN 1.242 nan 8.290 nan 0.000 0.497 86 G N -1.407 107.411 108.800 0.031 0.000 2.645 86 G HA2 0.054 4.009 3.960 -0.008 0.000 0.246 86 G HA3 0.054 4.009 3.960 -0.008 0.000 0.246 86 G C -0.113 174.696 174.900 -0.151 0.000 1.322 86 G CA -0.215 44.845 45.100 -0.068 0.000 0.898 86 G HN 1.191 nan 8.290 nan 0.000 0.573 87 L N 1.723 122.811 121.223 -0.225 0.000 2.461 87 L HA 0.453 4.788 4.340 -0.008 0.000 0.272 87 L C 0.509 177.074 176.870 -0.507 0.000 1.197 87 L CA 0.691 55.396 54.840 -0.225 0.000 0.836 87 L CB 0.423 42.390 42.059 -0.153 0.000 1.105 87 L HN 0.723 nan 8.230 nan 0.000 0.477 88 H N 1.091 120.163 119.070 0.005 0.000 3.087 88 H HA 0.298 4.849 4.556 -0.008 0.000 0.348 88 H C -1.049 174.296 175.328 0.029 0.000 1.092 88 H CA -0.406 55.652 56.048 0.016 0.000 1.285 88 H CB 2.220 32.058 29.762 0.126 0.000 1.875 88 H HN 0.497 nan 8.280 nan 0.000 0.512 89 S N 2.401 118.150 115.700 0.082 0.000 2.541 89 S HA 0.604 5.069 4.470 -0.008 0.000 0.280 89 S C -1.753 172.983 174.600 0.227 0.000 1.112 89 S CA -0.627 57.644 58.200 0.118 0.000 0.925 89 S CB 1.257 64.480 63.200 0.038 0.000 1.067 89 S HN 0.393 nan 8.310 nan 0.000 0.479 90 L N 4.255 125.658 121.223 0.301 0.000 2.482 90 L HA 0.591 4.926 4.340 -0.008 0.000 0.269 90 L C -0.798 176.290 176.870 0.364 0.000 0.967 90 L CA 0.056 55.148 54.840 0.420 0.000 0.851 90 L CB 1.719 44.042 42.059 0.439 0.000 1.242 90 L HN 0.838 nan 8.230 nan 0.000 0.404 91 Q N 3.480 123.522 119.800 0.404 0.000 2.377 91 Q HA 0.500 4.835 4.340 -0.008 0.000 0.271 91 Q C -1.466 174.733 176.000 0.333 0.000 1.077 91 Q CA -0.617 55.378 55.803 0.321 0.000 0.820 91 Q CB 2.073 30.946 28.738 0.226 0.000 1.347 91 Q HN 0.724 nan 8.270 nan 0.000 0.444 92 E N 4.522 124.824 120.200 0.169 0.000 2.216 92 E HA 0.341 4.686 4.350 -0.008 0.000 0.260 92 E C -1.346 175.253 176.600 -0.001 0.000 0.880 92 E CA -0.471 55.879 56.400 -0.085 0.000 0.765 92 E CB 1.077 30.663 29.700 -0.190 0.000 1.174 92 E HN 0.621 nan 8.360 nan 0.000 0.417 93 I N 4.771 125.370 120.570 0.047 0.000 2.312 93 I HA 0.370 4.535 4.170 -0.008 0.000 0.290 93 I C 0.154 176.326 176.117 0.092 0.000 1.008 93 I CA -0.580 60.784 61.300 0.106 0.000 1.226 93 I CB 1.249 39.332 38.000 0.138 0.000 1.371 93 I HN 0.305 nan 8.210 nan 0.000 0.468 94 R N 6.443 127.017 120.500 0.123 0.000 2.437 94 R HA 0.754 5.089 4.340 -0.008 0.000 0.310 94 R C -1.785 174.632 176.300 0.194 0.000 0.955 94 R CA -0.437 55.746 56.100 0.137 0.000 0.851 94 R CB 1.792 32.162 30.300 0.118 0.000 1.161 94 R HN 0.457 nan 8.270 nan 0.000 0.446 95 V N 3.717 123.727 119.914 0.159 0.000 2.823 95 V HA 0.470 4.586 4.120 -0.008 0.000 0.312 95 V C -0.490 175.673 176.094 0.115 0.000 1.072 95 V CA -0.881 61.498 62.300 0.133 0.000 0.937 95 V CB 1.946 33.828 31.823 0.099 0.000 1.013 95 V HN 0.866 nan 8.190 nan 0.000 0.430 96 c N 2.592 121.251 118.600 0.098 0.000 2.456 96 c HA 0.754 5.320 4.570 -0.008 0.000 0.325 96 c C -0.310 173.804 174.090 0.041 0.000 1.217 96 c CA -0.243 56.132 56.329 0.076 0.000 1.687 96 c CB 0.910 43.470 42.510 0.084 0.000 2.270 96 c HN 0.999 nan 8.230 nan 0.000 0.499 97 E N 2.978 123.196 120.200 0.031 0.000 2.291 97 E HA 0.487 4.833 4.350 -0.008 0.000 0.276 97 E C -1.502 175.074 176.600 -0.040 0.000 0.896 97 E CA -0.242 56.136 56.400 -0.036 0.000 0.774 97 E CB 1.838 31.525 29.700 -0.022 0.000 1.227 97 E HN 0.531 nan 8.360 nan 0.000 0.413 98 I N 3.459 123.959 120.570 -0.116 0.000 2.410 98 I HA 0.227 4.393 4.170 -0.008 0.000 0.286 98 I C 0.885 176.885 176.117 -0.195 0.000 1.009 98 I CA -0.526 60.745 61.300 -0.048 0.000 1.111 98 I CB 1.032 39.053 38.000 0.036 0.000 1.262 98 I HN 0.641 nan 8.210 nan 0.000 0.443 99 H N 3.906 122.963 119.070 -0.022 0.000 2.329 99 H HA 0.030 4.583 4.556 -0.004 0.000 0.306 99 H C 1.232 176.515 175.328 -0.076 0.000 1.062 99 H CA 1.561 57.575 56.048 -0.058 0.000 1.364 99 H CB 0.951 30.686 29.762 -0.045 0.000 1.409 99 H HN 0.799 nan 8.280 nan 0.000 0.519 100 E N -0.300 119.939 120.200 0.064 0.000 1.153 100 E HA -0.128 4.217 4.350 -0.008 0.000 0.209 100 E C -0.087 176.528 176.600 0.024 0.000 1.048 100 E CA 0.688 57.097 56.400 0.015 0.000 0.949 100 E CB -0.853 28.843 29.700 -0.006 0.000 4.847 100 E HN 0.319 nan 8.360 nan 0.000 0.614 101 D N 0.516 120.938 120.400 0.037 0.000 2.340 101 D HA 0.192 4.827 4.640 -0.008 0.000 0.220 101 D C 0.492 176.808 176.300 0.026 0.000 1.039 101 D CA 0.905 54.916 54.000 0.019 0.000 0.866 101 D CB 0.654 41.456 40.800 0.003 0.000 0.913 101 D HN 0.153 nan 8.370 nan 0.000 0.523 102 S N -1.511 114.216 115.700 0.044 0.000 3.018 102 S HA -0.210 4.256 4.470 -0.008 0.000 0.274 102 S C 0.462 175.093 174.600 0.051 0.000 1.300 102 S CA 0.673 58.899 58.200 0.043 0.000 1.179 102 S CB -2.390 60.824 63.200 0.024 0.000 1.427 102 S HN 0.755 nan 8.310 nan 0.000 0.668 103 S N 1.785 117.523 115.700 0.064 0.000 2.580 103 S HA 0.607 5.073 4.470 -0.008 0.000 0.274 103 S C 0.296 174.972 174.600 0.128 0.000 1.329 103 S CA 0.251 58.484 58.200 0.055 0.000 1.036 103 S CB 1.373 64.574 63.200 0.002 0.000 0.919 103 S HN 0.678 nan 8.310 nan 0.000 0.515 104 T N 0.377 114.990 114.554 0.099 0.000 2.949 104 T HA 0.785 5.130 4.350 -0.008 0.000 0.287 104 T C -0.512 174.264 174.700 0.127 0.000 1.034 104 T CA -1.138 61.037 62.100 0.125 0.000 1.018 104 T CB 1.033 69.940 68.868 0.065 0.000 1.135 104 T HN 0.735 nan 8.240 nan 0.000 0.532 105 R N -0.636 119.945 120.500 0.135 0.000 2.799 105 R HA 0.796 5.131 4.340 -0.008 0.000 0.270 105 R C -0.773 175.578 176.300 0.085 0.000 1.010 105 R CA -0.968 55.201 56.100 0.115 0.000 0.916 105 R CB 2.194 32.608 30.300 0.189 0.000 1.228 105 R HN 1.172 nan 8.270 nan 0.000 0.469 106 G N 0.248 109.090 108.800 0.071 0.000 2.717 106 G HA2 0.425 4.380 3.960 -0.008 0.000 0.300 106 G HA3 0.425 4.380 3.960 -0.008 0.000 0.300 106 G C -1.250 173.680 174.900 0.051 0.000 1.424 106 G CA -0.385 44.754 45.100 0.065 0.000 1.033 106 G HN 0.598 nan 8.290 nan 0.000 0.577 107 S N 0.790 116.531 115.700 0.069 0.000 2.661 107 S HA 0.884 5.349 4.470 -0.008 0.000 0.285 107 S C -0.689 173.922 174.600 0.018 0.000 1.138 107 S CA -1.126 57.090 58.200 0.026 0.000 0.855 107 S CB 2.804 66.078 63.200 0.123 0.000 1.136 107 S HN 0.796 nan 8.310 nan 0.000 0.484 108 R N 0.525 120.943 120.500 -0.136 0.000 2.515 108 R HA 0.478 4.813 4.340 -0.008 0.000 0.291 108 R C -2.046 174.033 176.300 -0.368 0.000 1.046 108 R CA -0.342 55.667 56.100 -0.152 0.000 0.914 108 R CB 1.089 31.355 30.300 -0.056 0.000 1.191 108 R HN 0.889 nan 8.270 nan 0.000 0.435 109 H N 2.974 121.845 119.070 -0.332 0.000 2.489 109 H HA 0.419 4.970 4.556 -0.008 0.000 0.343 109 H C -1.136 173.821 175.328 -0.618 0.000 1.086 109 H CA -0.317 55.522 56.048 -0.348 0.000 1.198 109 H CB 1.171 30.827 29.762 -0.176 0.000 1.490 109 H HN 0.284 nan 8.280 nan 0.000 0.504 110 F N 2.528 122.223 119.950 -0.425 0.000 2.467 110 F HA 0.387 4.908 4.527 -0.009 0.000 0.336 110 F C -0.851 174.577 175.800 -0.620 0.000 1.123 110 F CA -0.861 56.891 58.000 -0.413 0.000 0.964 110 F CB 0.896 39.583 39.000 -0.523 0.000 1.136 110 F HN 0.434 nan 8.300 nan 0.000 0.447 111 Y N 2.256 122.727 120.300 0.286 0.000 2.364 111 Y HA 0.419 4.965 4.550 -0.007 0.000 0.340 111 Y C -0.914 175.340 175.900 0.589 0.000 0.975 111 Y CA -1.594 56.737 58.100 0.385 0.000 1.089 111 Y CB 1.388 39.976 38.460 0.212 0.000 1.192 111 Y HN 0.581 nan 8.280 nan 0.000 0.454 112 Y N 3.406 124.076 120.300 0.617 0.000 2.341 112 Y HA 0.361 4.906 4.550 -0.008 0.000 0.338 112 Y C 0.066 176.107 175.900 0.235 0.000 0.965 112 Y CA -1.067 57.242 58.100 0.348 0.000 1.108 112 Y CB 0.843 39.333 38.460 0.050 0.000 1.180 112 Y HN 0.787 nan 8.280 nan 0.000 0.458 113 N N 4.404 122.780 118.700 -0.541 0.000 2.716 113 N HA -0.208 4.527 4.740 -0.008 0.000 0.250 113 N C 0.727 176.161 175.510 -0.127 0.000 1.033 113 N CA 1.703 54.490 53.050 -0.439 0.000 0.727 113 N CB -1.203 36.859 38.487 -0.709 0.000 0.950 113 N HN 1.297 nan 8.380 nan 0.000 0.541 114 G N -1.840 106.972 108.800 0.021 0.000 2.179 114 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.260 114 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.260 114 G C -0.361 174.639 174.900 0.167 0.000 0.977 114 G CA 0.533 45.673 45.100 0.067 0.000 0.641 114 G HN 0.451 nan 8.290 nan 0.000 0.533 115 E N -0.504 119.856 120.200 0.266 0.000 2.272 115 E HA 0.519 4.864 4.350 -0.008 0.000 0.269 115 E C -0.210 176.649 176.600 0.432 0.000 0.877 115 E CA -1.005 55.587 56.400 0.322 0.000 0.755 115 E CB 2.350 32.175 29.700 0.208 0.000 1.192 115 E HN 0.244 nan 8.360 nan 0.000 0.422 116 L N 3.071 124.494 121.223 0.335 0.000 2.467 116 L HA 0.096 4.431 4.340 -0.008 0.000 0.270 116 L C 0.234 177.211 176.870 0.178 0.000 1.205 116 L CA 0.744 55.583 54.840 -0.002 0.000 0.828 116 L CB -0.009 41.987 42.059 -0.106 0.000 1.101 116 L HN 0.685 nan 8.230 nan 0.000 0.479 117 F N 2.903 122.847 119.950 -0.009 0.000 3.087 117 F HA 0.533 5.055 4.527 -0.007 0.000 0.371 117 F C -1.142 174.654 175.800 -0.006 0.000 1.144 117 F CA -0.783 57.225 58.000 0.014 0.000 1.030 117 F CB 0.033 39.055 39.000 0.036 0.000 1.366 117 F HN 0.336 nan 8.300 nan 0.000 0.522 118 L N 1.100 122.012 121.223 -0.517 0.000 2.592 118 L HA 0.761 5.096 4.340 -0.008 0.000 0.258 118 L C -1.489 175.263 176.870 -0.196 0.000 0.926 118 L CA -0.425 54.212 54.840 -0.338 0.000 0.885 118 L CB 2.262 44.028 42.059 -0.488 0.000 1.380 118 L HN 0.062 nan 8.230 nan 0.000 0.415 119 S N 3.126 118.744 115.700 -0.138 0.000 2.571 119 S HA 0.697 5.162 4.470 -0.008 0.000 0.284 119 S C -1.339 173.163 174.600 -0.164 0.000 1.128 119 S CA -0.616 57.441 58.200 -0.239 0.000 0.970 119 S CB 2.007 65.028 63.200 -0.298 0.000 1.039 119 S HN 0.603 nan 8.310 nan 0.000 0.485 120 Q N 2.080 121.778 119.800 -0.170 0.000 2.333 120 Q HA 0.394 4.730 4.340 -0.008 0.000 0.267 120 Q C -0.778 175.144 176.000 -0.130 0.000 1.012 120 Q CA -0.788 54.946 55.803 -0.116 0.000 0.824 120 Q CB 1.497 30.188 28.738 -0.078 0.000 1.290 120 Q HN 0.470 nan 8.270 nan 0.000 0.449 121 N N 3.521 122.166 118.700 -0.092 0.000 2.437 121 N HA 0.129 4.864 4.740 -0.008 0.000 0.243 121 N C 0.204 175.688 175.510 -0.043 0.000 1.041 121 N CA 0.019 53.035 53.050 -0.056 0.000 0.940 121 N CB 0.791 39.256 38.487 -0.037 0.000 1.133 121 N HN 0.703 nan 8.380 nan 0.000 0.506 122 L N 2.018 123.225 121.223 -0.026 0.000 2.549 122 L HA -0.020 4.315 4.340 -0.008 0.000 0.229 122 L C 1.471 178.345 176.870 0.007 0.000 1.158 122 L CA 0.602 55.438 54.840 -0.007 0.000 0.842 122 L CB 0.021 42.089 42.059 0.014 0.000 0.952 122 L HN 0.474 nan 8.230 nan 0.000 0.452 123 E N -0.374 119.829 120.200 0.005 0.000 2.340 123 E HA -0.077 4.268 4.350 -0.008 0.000 0.194 123 E C 1.828 178.430 176.600 0.004 0.000 0.996 123 E CA 1.136 57.542 56.400 0.009 0.000 0.869 123 E CB 0.348 30.056 29.700 0.013 0.000 0.835 123 E HN 0.406 nan 8.360 nan 0.000 0.493 124 T N -4.188 110.363 114.554 -0.004 0.000 2.958 124 T HA 0.137 4.482 4.350 -0.008 0.000 0.256 124 T C 0.575 175.269 174.700 -0.009 0.000 0.983 124 T CA 0.166 62.263 62.100 -0.006 0.000 0.924 124 T CB 0.335 69.197 68.868 -0.010 0.000 1.136 124 T HN -0.065 nan 8.240 nan 0.000 0.506 125 Q N 0.804 120.592 119.800 -0.021 0.000 2.465 125 Q HA -0.142 4.193 4.340 -0.008 0.000 0.248 125 Q C -0.686 175.286 176.000 -0.048 0.000 0.819 125 Q CA 0.881 56.660 55.803 -0.039 0.000 1.219 125 Q CB -2.127 26.607 28.738 -0.008 0.000 1.472 125 Q HN 0.850 nan 8.270 nan 0.000 0.630 126 E N -0.350 119.826 120.200 -0.040 0.000 2.266 126 E HA 0.563 4.908 4.350 -0.008 0.000 0.277 126 E C -0.416 176.154 176.600 -0.050 0.000 1.018 126 E CA -0.261 56.118 56.400 -0.035 0.000 0.840 126 E CB 1.315 31.000 29.700 -0.025 0.000 1.082 126 E HN 0.108 nan 8.360 nan 0.000 0.395 127 S N 1.005 116.680 115.700 -0.043 0.000 2.638 127 S HA 0.499 4.964 4.470 -0.008 0.000 0.298 127 S C -0.520 174.058 174.600 -0.037 0.000 1.111 127 S CA -0.761 57.411 58.200 -0.048 0.000 1.027 127 S CB 1.750 64.928 63.200 -0.037 0.000 1.064 127 S HN 0.394 nan 8.310 nan 0.000 0.525 128 T N 1.911 116.437 114.554 -0.046 0.000 2.890 128 T HA 0.432 4.778 4.350 -0.008 0.000 0.295 128 T C -0.845 173.838 174.700 -0.028 0.000 0.993 128 T CA -0.423 61.658 62.100 -0.031 0.000 0.979 128 T CB 0.968 69.818 68.868 -0.029 0.000 0.967 128 T HN 0.327 nan 8.240 nan 0.000 0.441 129 V N 6.418 126.329 119.914 -0.006 0.000 2.394 129 V HA 0.427 4.542 4.120 -0.008 0.000 0.282 129 V C -1.878 174.232 176.094 0.026 0.000 1.031 129 V CA -2.092 60.217 62.300 0.014 0.000 0.881 129 V CB 1.216 33.055 31.823 0.027 0.000 0.982 129 V HN 0.697 nan 8.190 nan 0.000 0.451 130 P HA 0.059 nan 4.420 nan 0.000 0.265 130 P C -0.368 176.959 177.300 0.045 0.000 1.193 130 P CA -0.261 62.867 63.100 0.046 0.000 0.765 130 P CB 0.633 32.372 31.700 0.064 0.000 0.823 131 Q N 0.916 120.737 119.800 0.035 0.000 2.892 131 Q HA 0.106 4.441 4.340 -0.008 0.000 0.237 131 Q C 0.326 176.345 176.000 0.032 0.000 1.157 131 Q CA 0.657 56.478 55.803 0.029 0.000 0.939 131 Q CB -0.676 28.076 28.738 0.023 0.000 1.715 131 Q HN 0.299 nan 8.270 nan 0.000 0.451 132 S N -0.994 114.729 115.700 0.039 0.000 2.536 132 S HA 0.344 4.809 4.470 -0.008 0.000 0.298 132 S C 0.989 175.608 174.600 0.032 0.000 1.083 132 S CA -0.391 57.833 58.200 0.040 0.000 0.995 132 S CB 1.838 65.072 63.200 0.056 0.000 1.058 132 S HN 0.361 nan 8.310 nan 0.000 0.488 133 S N 2.758 118.472 115.700 0.023 0.000 2.345 133 S HA -0.133 4.332 4.470 -0.008 0.000 0.220 133 S C 2.059 176.663 174.600 0.007 0.000 1.031 133 S CA 1.782 59.989 58.200 0.012 0.000 0.996 133 S CB -0.566 62.639 63.200 0.007 0.000 0.882 133 S HN 0.795 nan 8.310 nan 0.000 0.445 134 R N 0.979 121.488 120.500 0.014 0.000 2.105 134 R HA 0.030 4.365 4.340 -0.008 0.000 0.239 134 R C 2.202 178.505 176.300 0.005 0.000 1.135 134 R CA 1.631 57.735 56.100 0.007 0.000 0.967 134 R CB -0.890 29.427 30.300 0.029 0.000 0.861 134 R HN 0.407 nan 8.270 nan 0.000 0.442 135 A N 0.739 123.588 122.820 0.048 0.000 2.066 135 A HA -0.085 4.230 4.320 -0.008 0.000 0.218 135 A C 1.959 179.588 177.584 0.074 0.000 1.157 135 A CA 1.045 53.140 52.037 0.097 0.000 0.670 135 A CB -0.181 18.906 19.000 0.145 0.000 0.804 135 A HN 0.560 nan 8.150 nan 0.000 0.453 136 Q N -1.098 118.720 119.800 0.031 0.000 2.163 136 Q HA -0.062 4.273 4.340 -0.008 0.000 0.198 136 Q C 2.041 178.024 176.000 -0.027 0.000 0.954 136 Q CA 1.527 57.339 55.803 0.014 0.000 0.851 136 Q CB -0.222 28.521 28.738 0.009 0.000 0.928 136 Q HN 0.629 nan 8.270 nan 0.000 0.459 137 T N 1.962 116.485 114.554 -0.052 0.000 2.622 137 T HA -0.170 4.175 4.350 -0.008 0.000 0.266 137 T C 1.916 176.523 174.700 -0.155 0.000 1.047 137 T CA 1.019 63.064 62.100 -0.092 0.000 1.159 137 T CB -0.396 68.414 68.868 -0.096 0.000 0.863 137 T HN 0.148 nan 8.240 nan 0.000 0.422 138 L N 0.645 121.738 121.223 -0.216 0.000 1.997 138 L HA -0.242 4.093 4.340 -0.008 0.000 0.216 138 L C 3.027 179.713 176.870 -0.306 0.000 1.074 138 L CA 1.680 56.270 54.840 -0.416 0.000 0.763 138 L CB -0.699 40.957 42.059 -0.671 0.000 0.890 138 L HN 0.297 nan 8.230 nan 0.000 0.434 139 A N -0.836 121.954 122.820 -0.050 0.000 1.908 139 A HA -0.310 4.006 4.320 -0.008 0.000 0.218 139 A C 2.301 179.843 177.584 -0.069 0.000 1.181 139 A CA 2.239 54.314 52.037 0.064 0.000 0.627 139 A CB -0.602 18.468 19.000 0.116 0.000 0.818 139 A HN 0.491 nan 8.150 nan 0.000 0.445 140 M N -0.343 119.215 119.600 -0.071 0.000 2.117 140 M HA -0.194 4.282 4.480 -0.008 0.000 0.262 140 M C 1.860 178.110 176.300 -0.084 0.000 1.065 140 M CA 2.076 57.337 55.300 -0.065 0.000 1.114 140 M CB -0.426 32.145 32.600 -0.049 0.000 1.361 140 M HN 0.618 nan 8.290 nan 0.000 0.408 141 N N -0.722 117.905 118.700 -0.122 0.000 2.028 141 N HA -0.169 4.567 4.740 -0.008 0.000 0.194 141 N C 1.575 177.031 175.510 -0.089 0.000 1.050 141 N CA 1.591 54.587 53.050 -0.088 0.000 0.848 141 N CB -0.220 38.148 38.487 -0.199 0.000 1.038 141 N HN 0.129 nan 8.380 nan 0.000 0.423 142 V N 1.394 121.144 119.914 -0.273 0.000 2.324 142 V HA -0.281 3.835 4.120 -0.008 0.000 0.250 142 V C 2.576 178.221 176.094 -0.748 0.000 1.060 142 V CA 2.317 64.297 62.300 -0.533 0.000 1.042 142 V CB -1.249 30.179 31.823 -0.658 0.000 0.650 142 V HN 0.619 nan 8.190 nan 0.000 0.450 143 T N -1.847 112.445 114.554 -0.437 0.000 2.812 143 T HA -0.137 4.208 4.350 -0.008 0.000 0.264 143 T C 1.767 176.462 174.700 -0.009 0.000 1.042 143 T CA 1.310 63.300 62.100 -0.183 0.000 1.140 143 T CB -0.461 68.377 68.868 -0.050 0.000 0.870 143 T HN 0.410 nan 8.240 nan 0.000 0.445 144 N N 1.365 120.054 118.700 -0.018 0.000 2.043 144 N HA -0.057 4.678 4.740 -0.008 0.000 0.193 144 N C 1.489 177.018 175.510 0.031 0.000 1.037 144 N CA 1.364 54.427 53.050 0.022 0.000 0.851 144 N CB -0.824 37.679 38.487 0.026 0.000 1.027 144 N HN 0.513 nan 8.380 nan 0.000 0.422 145 F N 0.444 120.299 119.950 -0.160 0.000 2.192 145 F HA -0.200 4.322 4.527 -0.008 0.000 0.301 145 F C 1.796 177.575 175.800 -0.035 0.000 1.079 145 F CA 1.189 59.038 58.000 -0.252 0.000 1.303 145 F CB -0.059 38.589 39.000 -0.588 0.000 1.024 145 F HN 0.052 nan 8.300 nan 0.000 0.494 146 W N 1.656 122.884 121.300 -0.121 0.000 2.443 146 W HA -0.053 4.602 4.660 -0.009 0.000 0.296 146 W C 2.507 178.910 176.519 -0.193 0.000 1.202 146 W CA 1.560 58.795 57.345 -0.183 0.000 1.312 146 W CB -1.079 28.391 29.460 0.018 0.000 1.120 146 W HN 0.174 nan 8.180 nan 0.000 0.536 147 K N 0.353 120.822 120.400 0.115 0.000 2.211 147 K HA 0.011 4.326 4.320 -0.008 0.000 0.203 147 K C 0.772 177.339 176.600 -0.054 0.000 1.050 147 K CA 1.648 57.953 56.287 0.030 0.000 0.945 147 K CB -0.406 32.121 32.500 0.046 0.000 0.732 147 K HN -0.070 nan 8.250 nan 0.000 0.451 148 E N 0.899 121.036 120.200 -0.104 0.000 2.158 148 E HA 0.393 4.738 4.350 -0.008 0.000 0.271 148 E C 0.006 176.473 176.600 -0.221 0.000 0.911 148 E CA 0.026 56.349 56.400 -0.129 0.000 0.767 148 E CB -0.032 29.615 29.700 -0.088 0.000 1.120 148 E HN 0.437 nan 8.360 nan 0.000 0.405 149 D N 0.189 120.482 120.400 -0.179 0.000 3.017 149 D HA 0.144 4.779 4.640 -0.008 0.000 0.220 149 D C 0.852 176.991 176.300 -0.269 0.000 1.141 149 D CA 1.042 54.922 54.000 -0.200 0.000 0.848 149 D CB -2.316 nan 40.800 nan 0.000 1.102 149 D HN 2.247 nan 8.370 nan 0.000 0.427 150 A N -1.565 121.119 122.820 -0.226 0.000 2.554 150 A HA 0.437 4.752 4.320 -0.008 0.000 0.303 150 A C 1.730 179.161 177.584 -0.254 0.000 1.416 150 A CA 2.196 54.100 52.037 -0.221 0.000 1.186 150 A CB -1.602 nan 19.000 nan 0.000 0.839 150 A HN 2.308 nan 8.150 nan 0.000 0.506 151 M N 0.671 120.111 119.600 -0.267 0.000 3.123 151 M HA 0.608 5.083 4.480 -0.008 0.000 0.283 151 M C 0.836 176.910 176.300 -0.375 0.000 1.191 151 M CA 0.789 55.935 55.300 -0.256 0.000 1.012 151 M CB -1.231 nan 32.600 nan 0.000 1.247 151 M HN 1.315 nan 8.290 nan 0.000 0.542 152 K N -0.836 119.282 120.400 -0.469 0.000 2.763 152 K HA 0.832 5.147 4.320 -0.008 0.000 0.207 152 K C 1.369 177.430 176.600 -0.898 0.000 1.532 152 K CA 1.640 57.570 56.287 -0.594 0.000 1.059 152 K CB -0.968 nan 32.500 nan 0.000 1.854 152 K HN 2.403 nan 8.250 nan 0.000 0.497 153 T N -0.566 113.671 114.554 -0.527 0.000 0.541 153 T HA 0.415 4.760 4.350 -0.008 0.000 0.774 153 T C 1.172 175.651 174.700 -0.369 0.000 0.992 153 T CA 1.916 63.716 62.100 -0.501 0.000 4.077 153 T CB -2.214 nan 68.868 nan 0.000 2.303 153 T HN 1.873 nan 8.240 nan 0.000 0.398 154 K N 0.206 120.506 120.400 -0.166 0.000 2.611 154 K HA 0.144 4.460 4.320 -0.008 0.000 0.254 154 K C 1.791 178.462 176.600 0.118 0.000 0.668 154 K CA 2.613 58.894 56.287 -0.009 0.000 0.842 154 K CB -1.699 nan 32.500 nan 0.000 0.259 154 K HN 1.976 nan 8.250 nan 0.000 1.065 155 T N 0.204 114.831 114.554 0.122 0.000 3.332 155 T HA 0.084 4.429 4.350 -0.008 0.000 0.246 155 T C 0.967 175.721 174.700 0.090 0.000 0.943 155 T CA 0.426 62.631 62.100 0.175 0.000 0.922 155 T CB -0.627 68.306 68.868 0.108 0.000 1.086 155 T HN 0.747 nan 8.240 nan 0.000 0.590 156 H N -0.495 118.468 119.070 -0.179 0.000 2.563 156 H HA 0.034 4.585 4.556 -0.008 0.000 0.272 156 H C 0.856 176.039 175.328 -0.241 0.000 1.005 156 H CA 0.404 56.315 56.048 -0.228 0.000 1.171 156 H CB -0.459 29.114 29.762 -0.315 0.000 1.351 156 H HN 0.529 nan 8.280 nan 0.000 0.602 157 Y N 0.998 121.206 120.300 -0.153 0.000 2.269 157 Y HA 0.026 4.571 4.550 -0.008 0.000 0.294 157 Y C 2.931 178.749 175.900 -0.136 0.000 1.120 157 Y CA 0.738 58.717 58.100 -0.202 0.000 1.159 157 Y CB 0.096 38.528 38.460 -0.045 0.000 1.024 157 Y HN 0.140 nan 8.280 nan 0.000 0.532 158 R N 0.478 121.030 120.500 0.086 0.000 2.193 158 R HA -0.122 4.213 4.340 -0.008 0.000 0.229 158 R C 2.075 178.367 176.300 -0.013 0.000 1.110 158 R CA 1.043 57.166 56.100 0.037 0.000 0.988 158 R CB -0.257 30.066 30.300 0.038 0.000 0.871 158 R HN 0.326 nan 8.270 nan 0.000 0.458 159 A N -0.398 122.386 122.820 -0.060 0.000 2.021 159 A HA -0.054 4.261 4.320 -0.008 0.000 0.216 159 A C 2.007 179.528 177.584 -0.106 0.000 1.163 159 A CA 0.729 52.716 52.037 -0.083 0.000 0.676 159 A CB -0.263 18.675 19.000 -0.104 0.000 0.818 159 A HN 0.369 nan 8.150 nan 0.000 0.453 160 M N -0.813 118.700 119.600 -0.145 0.000 2.086 160 M HA -0.220 4.255 4.480 -0.008 0.000 0.261 160 M C 2.324 178.594 176.300 -0.050 0.000 1.067 160 M CA 2.227 57.450 55.300 -0.128 0.000 1.116 160 M CB -0.105 32.422 32.600 -0.121 0.000 1.348 160 M HN 0.486 nan 8.290 nan 0.000 0.407 161 Q N 0.251 120.039 119.800 -0.019 0.000 2.050 161 Q HA -0.105 4.230 4.340 -0.008 0.000 0.202 161 Q C 1.788 177.786 176.000 -0.003 0.000 0.980 161 Q CA 2.515 58.321 55.803 0.005 0.000 0.840 161 Q CB -0.585 28.162 28.738 0.015 0.000 0.898 161 Q HN 0.570 nan 8.270 nan 0.000 0.424 162 A N 0.120 122.930 122.820 -0.018 0.000 2.067 162 A HA -0.146 4.169 4.320 -0.008 0.000 0.219 162 A C 1.888 179.451 177.584 -0.034 0.000 1.158 162 A CA 1.517 53.540 52.037 -0.023 0.000 0.661 162 A CB -0.606 18.378 19.000 -0.027 0.000 0.801 162 A HN 0.497 nan 8.150 nan 0.000 0.452 163 D N -0.042 120.334 120.400 -0.041 0.000 2.085 163 D HA -0.134 4.501 4.640 -0.008 0.000 0.199 163 D C 2.280 178.562 176.300 -0.030 0.000 0.981 163 D CA 1.823 55.794 54.000 -0.048 0.000 0.834 163 D CB -0.364 40.395 40.800 -0.069 0.000 0.992 163 D HN 0.552 nan 8.370 nan 0.000 0.457 164 c N 0.296 118.905 118.600 0.014 0.000 2.432 164 c HA 0.135 4.700 4.570 -0.008 0.000 0.280 164 c C 2.901 177.002 174.090 0.019 0.000 1.353 164 c CA -0.220 56.160 56.329 0.084 0.000 1.766 164 c CB -1.478 41.166 42.510 0.222 0.000 1.924 164 c HN 0.253 nan 8.230 nan 0.000 0.509 165 L N 0.776 121.999 121.223 0.000 0.000 2.012 165 L HA -0.195 4.140 4.340 -0.008 0.000 0.210 165 L C 3.302 180.134 176.870 -0.064 0.000 1.073 165 L CA 2.131 56.959 54.840 -0.020 0.000 0.748 165 L CB -0.791 41.263 42.059 -0.010 0.000 0.891 165 L HN 0.481 nan 8.230 nan 0.000 0.431 166 Q N 0.617 120.371 119.800 -0.076 0.000 2.084 166 Q HA -0.232 4.103 4.340 -0.008 0.000 0.202 166 Q C 2.101 177.984 176.000 -0.195 0.000 0.978 166 Q CA 1.630 57.368 55.803 -0.108 0.000 0.844 166 Q CB 0.100 28.785 28.738 -0.089 0.000 0.898 166 Q HN 0.488 nan 8.270 nan 0.000 0.426 167 K N 0.387 120.646 120.400 -0.236 0.000 2.057 167 K HA -0.079 4.236 4.320 -0.008 0.000 0.206 167 K C 2.299 178.527 176.600 -0.620 0.000 1.050 167 K CA 0.880 56.854 56.287 -0.521 0.000 0.935 167 K CB -0.195 32.084 32.500 -0.368 0.000 0.715 167 K HN 0.207 nan 8.250 nan 0.000 0.439 168 L N 1.508 122.568 121.223 -0.271 0.000 1.990 168 L HA -0.325 4.010 4.340 -0.008 0.000 0.213 168 L C 2.386 179.146 176.870 -0.183 0.000 1.072 168 L CA 1.701 56.442 54.840 -0.165 0.000 0.755 168 L CB -0.236 41.786 42.059 -0.062 0.000 0.889 168 L HN 0.317 nan 8.230 nan 0.000 0.432 169 Q N -0.919 118.784 119.800 -0.163 0.000 2.096 169 Q HA -0.278 4.057 4.340 -0.008 0.000 0.204 169 Q C 2.273 178.183 176.000 -0.150 0.000 0.982 169 Q CA 1.811 57.533 55.803 -0.135 0.000 0.850 169 Q CB -0.201 28.478 28.738 -0.099 0.000 0.901 169 Q HN 0.414 nan 8.270 nan 0.000 0.422 170 R N -0.032 120.337 120.500 -0.217 0.000 2.073 170 R HA -0.154 4.181 4.340 -0.008 0.000 0.234 170 R C 1.943 178.186 176.300 -0.095 0.000 1.134 170 R CA 1.456 57.441 56.100 -0.192 0.000 0.952 170 R CB -0.183 29.948 30.300 -0.282 0.000 0.850 170 R HN 0.399 nan 8.270 nan 0.000 0.433 171 Y N 0.291 120.511 120.300 -0.134 0.000 2.293 171 Y HA -0.187 4.358 4.550 -0.008 0.000 0.291 171 Y C 2.274 178.067 175.900 -0.178 0.000 1.137 171 Y CA 0.367 58.355 58.100 -0.186 0.000 1.202 171 Y CB 0.020 38.298 38.460 -0.304 0.000 0.990 171 Y HN 0.093 nan 8.280 nan 0.000 0.537 172 L N 0.241 121.436 121.223 -0.046 0.000 2.072 172 L HA -0.210 4.125 4.340 -0.008 0.000 0.205 172 L C 2.532 179.353 176.870 -0.081 0.000 1.079 172 L CA 1.331 56.094 54.840 -0.129 0.000 0.752 172 L CB -0.414 41.492 42.059 -0.255 0.000 0.906 172 L HN 0.139 nan 8.230 nan 0.000 0.436 173 K N 0.346 120.708 120.400 -0.063 0.000 2.097 173 K HA -0.189 4.126 4.320 -0.008 0.000 0.206 173 K C 2.258 178.850 176.600 -0.014 0.000 1.049 173 K CA 1.665 57.928 56.287 -0.040 0.000 0.933 173 K CB -0.048 32.428 32.500 -0.041 0.000 0.717 173 K HN 0.316 nan 8.250 nan 0.000 0.442 174 S N -0.952 114.752 115.700 0.007 0.000 2.507 174 S HA -0.003 4.462 4.470 -0.008 0.000 0.235 174 S C 1.467 176.078 174.600 0.017 0.000 0.988 174 S CA 1.073 59.286 58.200 0.021 0.000 0.944 174 S CB -0.261 62.967 63.200 0.047 0.000 0.762 174 S HN 0.620 nan 8.310 nan 0.000 0.526 175 G N 0.107 108.910 108.800 0.005 0.000 2.217 175 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.246 175 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.246 175 G C 0.829 175.743 174.900 0.025 0.000 0.990 175 G CA 0.190 45.297 45.100 0.011 0.000 0.627 175 G HN 0.850 nan 8.290 nan 0.000 0.522 176 V N 0.284 120.208 119.914 0.017 0.000 2.613 176 V HA -0.092 4.023 4.120 -0.008 0.000 0.259 176 V C 2.887 179.010 176.094 0.048 0.000 1.099 176 V CA 3.099 65.416 62.300 0.028 0.000 1.115 176 V CB -0.837 30.955 31.823 -0.052 0.000 0.686 176 V HN 1.261 nan 8.190 nan 0.000 0.481 177 A N -1.208 121.628 122.820 0.027 0.000 2.167 177 A HA 0.214 4.529 4.320 -0.008 0.000 0.208 177 A C 1.876 179.528 177.584 0.113 0.000 1.198 177 A CA 0.402 52.481 52.037 0.071 0.000 0.863 177 A CB -0.154 18.855 19.000 0.015 0.000 0.904 177 A HN 0.399 nan 8.150 nan 0.000 0.484 178 I N 1.073 121.686 120.570 0.072 0.000 2.676 178 I HA -0.145 4.020 4.170 -0.008 0.000 0.259 178 I C 2.311 178.493 176.117 0.109 0.000 1.194 178 I CA 1.051 62.402 61.300 0.084 0.000 1.473 178 I CB -0.125 37.902 38.000 0.045 0.000 1.096 178 I HN 0.452 nan 8.210 nan 0.000 0.443 179 R N 0.017 120.577 120.500 0.100 0.000 2.237 179 R HA -0.047 4.288 4.340 -0.008 0.000 0.219 179 R C 1.736 178.097 176.300 0.103 0.000 1.080 179 R CA 1.024 57.175 56.100 0.084 0.000 0.995 179 R CB -0.671 29.668 30.300 0.065 0.000 0.875 179 R HN 0.233 nan 8.270 nan 0.000 0.462 180 R N 0.864 121.465 120.500 0.168 0.000 2.334 180 R HA 0.123 4.458 4.340 -0.008 0.000 0.220 180 R C -0.299 176.203 176.300 0.336 0.000 0.917 180 R CA 0.091 56.305 56.100 0.190 0.000 1.073 180 R CB 0.571 30.994 30.300 0.205 0.000 1.056 180 R HN 0.109 nan 8.270 nan 0.000 0.506 181 T N 1.081 115.804 114.554 0.282 0.000 2.870 181 T HA 0.188 4.533 4.350 -0.008 0.000 0.300 181 T C -0.165 174.689 174.700 0.257 0.000 0.989 181 T CA 0.127 62.410 62.100 0.305 0.000 1.139 181 T CB 1.703 70.693 68.868 0.203 0.000 0.920 181 T HN -0.184 nan 8.240 nan 0.000 0.537 182 V N 7.353 127.457 119.914 0.318 0.000 2.419 182 V HA 0.294 4.409 4.120 -0.008 0.000 0.287 182 V C -2.347 173.855 176.094 0.180 0.000 1.017 182 V CA -2.107 60.323 62.300 0.218 0.000 0.844 182 V CB 1.488 33.432 31.823 0.201 0.000 1.011 182 V HN 0.665 nan 8.190 nan 0.000 0.429 183 P HA 0.145 nan 4.420 nan 0.000 0.266 183 P C -2.449 174.841 177.300 -0.017 0.000 1.195 183 P CA -0.741 62.382 63.100 0.038 0.000 0.768 183 P CB 0.067 31.804 31.700 0.062 0.000 0.838 184 P HA 0.104 nan 4.420 nan 0.000 0.271 184 P C -0.518 176.779 177.300 -0.005 0.000 1.216 184 P CA 0.189 63.268 63.100 -0.036 0.000 0.776 184 P CB 0.423 31.938 31.700 -0.309 0.000 0.881 185 M N 2.567 122.200 119.600 0.055 0.000 2.146 185 M HA 0.191 4.666 4.480 -0.008 0.000 0.352 185 M C -0.107 176.183 176.300 -0.017 0.000 1.343 185 M CA -0.433 54.881 55.300 0.024 0.000 1.115 185 M CB 0.420 33.044 32.600 0.040 0.000 1.657 185 M HN 0.089 nan 8.290 nan 0.000 0.471 186 V N 4.275 124.141 119.914 -0.080 0.000 2.617 186 V HA 0.540 4.655 4.120 -0.008 0.000 0.298 186 V C -0.049 175.995 176.094 -0.084 0.000 1.048 186 V CA -0.680 61.504 62.300 -0.194 0.000 0.964 186 V CB 1.937 33.426 31.823 -0.557 0.000 1.004 186 V HN 0.959 nan 8.190 nan 0.000 0.466 187 N N 2.345 121.004 118.700 -0.068 0.000 2.578 187 N HA 0.398 5.133 4.740 -0.008 0.000 0.282 187 N C -1.658 173.867 175.510 0.025 0.000 1.119 187 N CA -0.341 52.709 53.050 -0.000 0.000 0.948 187 N CB 1.869 40.366 38.487 0.017 0.000 1.546 187 N HN 0.342 nan 8.380 nan 0.000 0.525 188 V N 2.329 122.281 119.914 0.062 0.000 2.435 188 V HA 0.684 4.799 4.120 -0.008 0.000 0.290 188 V C 0.154 176.315 176.094 0.112 0.000 1.030 188 V CA -0.424 61.953 62.300 0.129 0.000 0.881 188 V CB 1.327 33.271 31.823 0.203 0.000 0.983 188 V HN 0.832 nan 8.190 nan 0.000 0.445 189 T N 0.850 115.469 114.554 0.109 0.000 2.876 189 T HA 0.536 4.881 4.350 -0.008 0.000 0.289 189 T C -0.604 174.108 174.700 0.020 0.000 1.014 189 T CA -0.635 61.493 62.100 0.047 0.000 0.986 189 T CB 1.331 70.203 68.868 0.006 0.000 1.021 189 T HN 0.572 nan 8.240 nan 0.000 0.458 190 C N 2.677 121.971 119.300 -0.010 0.000 2.295 190 C HA 0.951 5.406 4.460 -0.008 0.000 0.331 190 C C 1.112 176.062 174.990 -0.065 0.000 1.280 190 C CA 0.021 59.009 59.018 -0.050 0.000 1.746 190 C CB -0.409 27.305 27.740 -0.043 0.000 2.328 190 C HN 1.304 nan 8.230 nan 0.000 0.521 191 S N 1.200 116.845 115.700 -0.093 0.000 2.900 191 S HA 0.688 5.154 4.470 -0.008 0.000 0.320 191 S C 0.179 174.721 174.600 -0.097 0.000 1.130 191 S CA -0.569 57.576 58.200 -0.092 0.000 0.863 191 S CB 0.188 nan 63.200 nan 0.000 1.295 191 S HN 0.753 nan 8.310 nan 0.000 0.596 192 E N 0.333 120.479 120.200 -0.089 0.000 1.996 192 E HA -0.140 4.206 4.350 -0.008 0.000 0.187 192 E C 0.071 176.622 176.600 -0.081 0.000 1.346 192 E CA 0.431 56.781 56.400 -0.082 0.000 0.679 192 E CB -1.961 27.686 29.700 -0.089 0.000 1.049 192 E HN 0.653 nan 8.360 nan 0.000 0.315 193 V N 0.565 120.435 119.914 -0.072 0.000 2.540 193 V HA 0.224 4.339 4.120 -0.008 0.000 0.297 193 V C 0.361 176.420 176.094 -0.057 0.000 1.024 193 V CA 1.324 63.583 62.300 -0.067 0.000 1.105 193 V CB 1.351 33.141 31.823 -0.055 0.000 0.938 193 V HN 0.551 nan 8.190 nan 0.000 0.482 194 S N 3.580 119.245 115.700 -0.058 0.000 2.930 194 S HA 0.310 4.775 4.470 -0.008 0.000 0.306 194 S C -0.375 174.198 174.600 -0.045 0.000 1.238 194 S CA -0.379 57.792 58.200 -0.048 0.000 1.000 194 S CB 0.829 63.999 63.200 -0.050 0.000 1.342 194 S HN 0.840 nan 8.310 nan 0.000 0.575 195 E N 1.038 121.214 120.200 -0.039 0.000 2.395 195 E HA 0.237 4.582 4.350 -0.008 0.000 0.237 195 E C 0.993 177.570 176.600 -0.038 0.000 1.254 195 E CA 0.973 57.353 56.400 -0.034 0.000 0.965 195 E CB -0.853 28.829 29.700 -0.029 0.000 1.068 195 E HN 1.002 nan 8.360 nan 0.000 0.471 196 G N 3.086 111.864 108.800 -0.037 0.000 2.196 196 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.268 196 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.268 196 G C 0.176 175.043 174.900 -0.055 0.000 0.975 196 G CA 0.415 45.492 45.100 -0.039 0.000 0.648 196 G HN 0.502 nan 8.290 nan 0.000 0.538 197 N N -0.089 118.571 118.700 -0.067 0.000 2.545 197 N HA 0.840 5.575 4.740 -0.008 0.000 0.289 197 N C -0.021 175.424 175.510 -0.108 0.000 1.279 197 N CA 0.104 53.097 53.050 -0.096 0.000 0.824 197 N CB 1.840 40.269 38.487 -0.097 0.000 1.395 197 N HN 0.923 nan 8.380 nan 0.000 0.526 198 I N -3.430 117.051 120.570 -0.149 0.000 2.741 198 I HA 0.299 4.464 4.170 -0.008 0.000 0.288 198 I C -1.199 174.784 176.117 -0.224 0.000 1.482 198 I CA -0.689 60.516 61.300 -0.157 0.000 1.050 198 I CB 1.749 39.663 38.000 -0.143 0.000 1.388 198 I HN 0.088 nan 8.210 nan 0.000 0.428 199 T N 5.094 119.525 114.554 -0.205 0.000 2.882 199 T HA 0.632 4.978 4.350 -0.008 0.000 0.287 199 T C -0.050 174.490 174.700 -0.267 0.000 0.992 199 T CA -0.513 61.435 62.100 -0.252 0.000 1.076 199 T CB 1.724 70.478 68.868 -0.191 0.000 0.961 199 T HN 0.659 nan 8.240 nan 0.000 0.490 200 V N 0.866 120.546 119.914 -0.390 0.000 2.555 200 V HA 0.860 4.975 4.120 -0.008 0.000 0.302 200 V C -0.338 175.706 176.094 -0.083 0.000 1.038 200 V CA -0.629 61.476 62.300 -0.326 0.000 0.887 200 V CB 1.833 33.230 31.823 -0.710 0.000 0.991 200 V HN 0.822 nan 8.190 nan 0.000 0.434 201 T N 3.938 118.613 114.554 0.202 0.000 2.879 201 T HA 0.360 4.705 4.350 -0.008 0.000 0.290 201 T C -0.698 174.237 174.700 0.391 0.000 0.993 201 T CA -0.248 62.042 62.100 0.316 0.000 0.975 201 T CB 1.219 70.105 68.868 0.029 0.000 0.981 201 T HN 1.049 nan 8.240 nan 0.000 0.439 202 c N 5.384 124.215 118.600 0.385 0.000 2.239 202 c HA 0.561 5.126 4.570 -0.008 0.000 0.325 202 c C 0.152 174.309 174.090 0.112 0.000 1.231 202 c CA -0.652 55.714 56.329 0.061 0.000 1.652 202 c CB -1.192 41.094 42.510 -0.373 0.000 2.284 202 c HN 0.810 nan 8.230 nan 0.000 0.499 203 R N 4.598 125.150 120.500 0.087 0.000 2.310 203 R HA 0.635 4.970 4.340 -0.008 0.000 0.324 203 R C -0.455 175.892 176.300 0.078 0.000 0.955 203 R CA -0.133 56.056 56.100 0.147 0.000 0.830 203 R CB 1.544 31.924 30.300 0.134 0.000 1.154 203 R HN 0.786 nan 8.270 nan 0.000 0.458 204 A N 2.108 125.007 122.820 0.133 0.000 2.288 204 A HA 0.609 4.924 4.320 -0.008 0.000 0.320 204 A C -0.244 177.560 177.584 0.367 0.000 1.217 204 A CA -0.515 51.603 52.037 0.134 0.000 0.840 204 A CB 0.965 19.956 19.000 -0.016 0.000 1.179 204 A HN 0.758 nan 8.150 nan 0.000 0.504 205 S N 0.667 116.547 115.700 0.300 0.000 2.651 205 S HA 0.708 5.173 4.470 -0.008 0.000 0.279 205 S C -0.049 174.637 174.600 0.142 0.000 1.148 205 S CA -0.048 58.266 58.200 0.191 0.000 0.837 205 S CB 1.012 64.267 63.200 0.091 0.000 1.138 205 S HN 1.707 nan 8.310 nan 0.000 0.478 206 S N 0.333 115.999 115.700 -0.057 0.000 3.608 206 S HA -0.103 4.362 4.470 -0.008 0.000 0.382 206 S C -0.458 174.177 174.600 0.059 0.000 0.945 206 S CA 1.112 59.285 58.200 -0.045 0.000 1.256 206 S CB -2.371 60.833 63.200 0.007 0.000 0.913 206 S HN 1.482 nan 8.310 nan 0.000 0.518 207 F N -1.424 118.566 119.950 0.068 0.000 2.588 207 F HA 0.883 5.405 4.527 -0.008 0.000 0.314 207 F C -0.865 175.096 175.800 0.269 0.000 1.069 207 F CA -1.778 56.238 58.000 0.028 0.000 0.931 207 F CB 1.018 39.855 39.000 -0.273 0.000 1.260 207 F HN 0.056 nan 8.300 nan 0.000 0.465 208 Y N 2.533 123.091 120.300 0.430 0.000 2.504 208 Y HA 0.690 5.235 4.550 -0.007 0.000 0.344 208 Y C -2.957 173.238 175.900 0.491 0.000 1.023 208 Y CA -2.521 55.841 58.100 0.436 0.000 1.020 208 Y CB 2.831 41.462 38.460 0.285 0.000 1.282 208 Y HN 0.446 nan 8.280 nan 0.000 0.454 209 P HA 0.236 nan 4.420 nan 0.000 0.293 209 P C 0.264 177.514 177.300 -0.083 0.000 1.298 209 P CA -0.147 62.584 63.100 -0.616 0.000 0.757 209 P CB 0.689 32.008 31.700 -0.635 0.000 1.262 210 R N 0.127 120.374 120.500 -0.421 0.000 2.120 210 R HA -0.056 4.279 4.340 -0.008 0.000 0.234 210 R C -0.006 176.202 176.300 -0.153 0.000 1.123 210 R CA 0.999 56.772 56.100 -0.546 0.000 0.975 210 R CB -0.524 29.259 30.300 -0.862 0.000 0.866 210 R HN 0.432 nan 8.270 nan 0.000 0.446 211 N N 1.578 120.167 118.700 -0.185 0.000 2.434 211 N HA 0.035 4.770 4.740 -0.008 0.000 0.268 211 N C -0.481 174.948 175.510 -0.136 0.000 1.256 211 N CA 0.648 53.598 53.050 -0.168 0.000 0.914 211 N CB 1.000 39.352 38.487 -0.226 0.000 1.088 211 N HN 0.308 nan 8.380 nan 0.000 0.478 212 I N 0.586 121.093 120.570 -0.106 0.000 3.006 212 I HA 0.294 4.460 4.170 -0.008 0.000 0.306 212 I C -1.021 175.024 176.117 -0.121 0.000 1.250 212 I CA -0.472 60.744 61.300 -0.140 0.000 0.996 212 I CB 2.407 40.232 38.000 -0.293 0.000 1.261 212 I HN 0.207 nan 8.210 nan 0.000 0.442 213 T N 6.274 120.753 114.554 -0.125 0.000 2.881 213 T HA 0.628 4.973 4.350 -0.008 0.000 0.290 213 T C -1.041 173.640 174.700 -0.031 0.000 1.000 213 T CA -0.430 61.633 62.100 -0.062 0.000 0.978 213 T CB 1.411 70.248 68.868 -0.052 0.000 0.997 213 T HN 0.298 nan 8.240 nan 0.000 0.443 214 L N 2.338 123.608 121.223 0.079 0.000 2.436 214 L HA 0.788 5.123 4.340 -0.008 0.000 0.268 214 L C -0.464 176.549 176.870 0.238 0.000 0.974 214 L CA -0.614 54.280 54.840 0.090 0.000 0.826 214 L CB 2.481 44.576 42.059 0.060 0.000 1.291 214 L HN 0.650 nan 8.230 nan 0.000 0.406 215 T N 0.911 115.531 114.554 0.110 0.000 2.942 215 T HA 0.428 4.774 4.350 -0.008 0.000 0.327 215 T C -1.675 173.036 174.700 0.017 0.000 1.360 215 T CA -0.337 61.854 62.100 0.151 0.000 1.055 215 T CB 0.881 69.915 68.868 0.276 0.000 1.261 215 T HN 0.396 nan 8.240 nan 0.000 0.485 216 W N 2.658 124.026 121.300 0.114 0.000 2.215 216 W HA 0.709 5.364 4.660 -0.008 0.000 0.342 216 W C 0.901 177.512 176.519 0.153 0.000 1.237 216 W CA -0.599 56.837 57.345 0.151 0.000 1.283 216 W CB 0.782 30.328 29.460 0.143 0.000 1.131 216 W HN 0.393 nan 8.180 nan 0.000 0.606 217 R N 1.506 122.287 120.500 0.469 0.000 2.538 217 R HA 0.168 4.504 4.340 -0.008 0.000 0.292 217 R C -1.087 175.207 176.300 -0.011 0.000 1.008 217 R CA -1.095 55.124 56.100 0.198 0.000 0.896 217 R CB 2.104 32.473 30.300 0.115 0.000 1.187 217 R HN 0.453 nan 8.270 nan 0.000 0.440 218 Q N 2.693 122.383 119.800 -0.183 0.000 2.349 218 Q HA 0.063 4.398 4.340 -0.008 0.000 0.254 218 Q C -0.493 175.318 176.000 -0.315 0.000 0.980 218 Q CA 0.028 55.481 55.803 -0.585 0.000 0.924 218 Q CB 0.607 29.077 28.738 -0.446 0.000 1.209 218 Q HN 0.548 nan 8.270 nan 0.000 0.445 219 D N 3.185 123.397 120.400 -0.314 0.000 3.041 219 D HA -0.275 4.361 4.640 -0.008 0.000 0.214 219 D C 0.641 176.890 176.300 -0.085 0.000 1.153 219 D CA 1.781 55.688 54.000 -0.155 0.000 0.972 219 D CB -0.762 39.959 40.800 -0.132 0.000 1.126 219 D HN 0.908 nan 8.370 nan 0.000 0.400 220 G N -2.192 106.563 108.800 -0.077 0.000 3.302 220 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.216 220 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.216 220 G C 0.034 174.904 174.900 -0.050 0.000 1.008 220 G CA 0.086 45.158 45.100 -0.047 0.000 0.852 220 G HN 0.380 nan 8.290 nan 0.000 0.485 221 V N 2.560 122.447 119.914 -0.045 0.000 2.509 221 V HA 0.593 4.708 4.120 -0.008 0.000 0.284 221 V C 0.817 176.920 176.094 0.015 0.000 1.047 221 V CA -0.385 61.901 62.300 -0.023 0.000 0.952 221 V CB 1.530 33.344 31.823 -0.014 0.000 0.988 221 V HN 0.288 nan 8.190 nan 0.000 0.469 222 S N 4.751 120.465 115.700 0.023 0.000 2.537 222 S HA 0.252 4.717 4.470 -0.008 0.000 0.286 222 S C -0.076 174.601 174.600 0.127 0.000 1.299 222 S CA -0.417 57.834 58.200 0.085 0.000 1.067 222 S CB 0.177 63.424 63.200 0.079 0.000 0.864 222 S HN 0.414 nan 8.310 nan 0.000 0.494 223 L N 3.441 124.774 121.223 0.183 0.000 2.426 223 L HA 0.146 4.482 4.340 -0.008 0.000 0.271 223 L C 0.954 177.939 176.870 0.192 0.000 1.169 223 L CA 0.310 55.259 54.840 0.181 0.000 0.836 223 L CB 0.421 42.607 42.059 0.211 0.000 1.112 223 L HN 0.817 nan 8.230 nan 0.000 0.465 224 S N 2.978 118.778 115.700 0.165 0.000 2.626 224 S HA -0.111 4.354 4.470 -0.008 0.000 0.303 224 S C 0.476 175.242 174.600 0.276 0.000 1.256 224 S CA -0.282 58.033 58.200 0.190 0.000 1.069 224 S CB -0.219 63.066 63.200 0.142 0.000 0.807 224 S HN 0.591 nan 8.310 nan 0.000 0.500 225 H N 4.985 124.209 119.070 0.257 0.000 3.596 225 H HA 0.025 4.578 4.556 -0.006 0.000 0.231 225 H C 1.338 176.866 175.328 0.333 0.000 1.234 225 H CA 1.445 57.736 56.048 0.404 0.000 1.498 225 H CB -0.801 29.071 29.762 0.184 0.000 1.668 225 H HN 1.046 nan 8.280 nan 0.000 0.555 226 N N 1.157 120.095 118.700 0.396 0.000 2.471 226 N HA -0.163 4.573 4.740 -0.008 0.000 0.314 226 N C 0.278 175.870 175.510 0.137 0.000 1.360 226 N CA 0.230 53.448 53.050 0.280 0.000 2.597 226 N CB -0.490 38.130 38.487 0.222 0.000 1.947 226 N HN 0.136 nan 8.380 nan 0.000 1.154 227 T N 1.263 115.877 114.554 0.100 0.000 3.163 227 T HA 0.111 4.456 4.350 -0.008 0.000 0.260 227 T C 0.291 174.963 174.700 -0.048 0.000 1.156 227 T CA 0.944 63.065 62.100 0.034 0.000 1.072 227 T CB -0.062 68.841 68.868 0.058 0.000 0.937 227 T HN 0.370 nan 8.240 nan 0.000 0.528 228 Q N -0.077 119.645 119.800 -0.131 0.000 2.496 228 Q HA 0.720 5.055 4.340 -0.008 0.000 0.286 228 Q C -0.577 175.189 176.000 -0.391 0.000 1.103 228 Q CA -0.924 54.666 55.803 -0.354 0.000 0.813 228 Q CB 1.555 29.867 28.738 -0.710 0.000 1.444 228 Q HN 0.197 nan 8.270 nan 0.000 0.443 229 Q N 0.821 120.394 119.800 -0.379 0.000 2.274 229 Q HA 0.410 4.745 4.340 -0.008 0.000 0.268 229 Q C -1.843 174.037 176.000 -0.200 0.000 1.015 229 Q CA -0.674 55.074 55.803 -0.091 0.000 0.775 229 Q CB 1.248 nan 28.738 nan 0.000 1.256 229 Q HN 0.523 nan 8.270 nan 0.000 0.442 230 W N 0.872 122.072 121.300 -0.167 0.000 2.415 230 W HA 0.774 5.430 4.660 -0.006 0.000 0.355 230 W C 0.527 176.464 176.519 -0.970 0.000 1.161 230 W CA -0.731 56.312 57.345 -0.504 0.000 1.315 230 W CB 2.080 31.366 29.460 -0.291 0.000 1.261 230 W HN 0.974 nan 8.180 nan 0.000 0.636 231 G N 0.828 108.892 108.800 -1.226 0.000 2.448 231 G HA2 0.241 4.197 3.960 -0.008 0.000 0.324 231 G HA3 0.241 4.197 3.960 -0.008 0.000 0.324 231 G C -0.503 174.165 174.900 -0.386 0.000 1.203 231 G CA -0.588 43.884 45.100 -1.047 0.000 0.954 231 G HN 0.316 nan 8.290 nan 0.000 0.480 232 D N -0.467 119.850 120.400 -0.139 0.000 2.383 232 D HA -0.062 4.574 4.640 -0.008 0.000 0.233 232 D C 0.303 176.592 176.300 -0.017 0.000 1.233 232 D CA 0.545 54.522 54.000 -0.039 0.000 0.881 232 D CB 1.499 42.313 40.800 0.024 0.000 1.212 232 D HN -0.012 nan 8.370 nan 0.000 0.467 233 V N 3.203 123.141 119.914 0.040 0.000 2.174 233 V HA 0.025 4.140 4.120 -0.008 0.000 0.259 233 V C 0.223 176.427 176.094 0.184 0.000 1.261 233 V CA -0.437 61.933 62.300 0.116 0.000 1.137 233 V CB -0.076 31.809 31.823 0.103 0.000 1.290 233 V HN 0.237 nan 8.190 nan 0.000 0.486 234 L N 6.577 127.883 121.223 0.138 0.000 2.439 234 L HA 0.366 4.701 4.340 -0.008 0.000 0.269 234 L C -1.717 175.198 176.870 0.075 0.000 1.179 234 L CA -2.106 52.804 54.840 0.115 0.000 0.828 234 L CB 0.344 42.455 42.059 0.086 0.000 1.106 234 L HN 0.292 nan 8.230 nan 0.000 0.467 235 P HA 0.011 nan 4.420 nan 0.000 0.270 235 P C -0.133 177.063 177.300 -0.175 0.000 1.242 235 P CA -0.105 62.819 63.100 -0.293 0.000 0.768 235 P CB 1.124 32.662 31.700 -0.269 0.000 0.820 236 D N 3.555 123.832 120.400 -0.205 0.000 2.113 236 D HA 0.003 4.638 4.640 -0.008 0.000 0.206 236 D C 0.543 176.774 176.300 -0.116 0.000 0.979 236 D CA 1.221 55.148 54.000 -0.121 0.000 0.862 236 D CB 0.244 40.964 40.800 -0.135 0.000 1.013 236 D HN 0.505 nan 8.370 nan 0.000 0.455 237 G N -1.115 107.595 108.800 -0.150 0.000 2.732 237 G HA2 0.338 4.293 3.960 -0.008 0.000 0.296 237 G HA3 0.338 4.293 3.960 -0.008 0.000 0.296 237 G C -0.979 173.845 174.900 -0.127 0.000 1.448 237 G CA -0.579 44.453 45.100 -0.114 0.000 0.911 237 G HN 0.180 nan 8.290 nan 0.000 0.528 238 N N -0.323 118.316 118.700 -0.102 0.000 2.718 238 N HA -0.108 4.627 4.740 -0.008 0.000 0.268 238 N C 1.514 176.959 175.510 -0.109 0.000 0.965 238 N CA 2.581 55.578 53.050 -0.089 0.000 0.817 238 N CB -0.672 37.779 38.487 -0.061 0.000 0.914 238 N HN 2.134 nan 8.380 nan 0.000 0.558 239 G N -2.888 105.819 108.800 -0.155 0.000 2.195 239 G HA2 -0.322 3.634 3.960 -0.008 0.000 0.246 239 G HA3 -0.322 3.634 3.960 -0.008 0.000 0.246 239 G C 0.376 175.165 174.900 -0.185 0.000 0.984 239 G CA 0.733 45.726 45.100 -0.178 0.000 0.633 239 G HN 1.042 nan 8.290 nan 0.000 0.525 240 T N -2.272 112.172 114.554 -0.183 0.000 2.889 240 T HA 0.794 5.139 4.350 -0.008 0.000 0.278 240 T C -0.082 174.409 174.700 -0.348 0.000 0.995 240 T CA -0.674 61.377 62.100 -0.082 0.000 0.966 240 T CB 2.189 71.017 68.868 -0.065 0.000 1.237 240 T HN 0.403 nan 8.240 nan 0.000 0.591 241 Y N -0.143 119.864 120.300 -0.489 0.000 2.662 241 Y HA 0.628 5.173 4.550 -0.007 0.000 0.335 241 Y C 0.067 175.346 175.900 -1.034 0.000 1.066 241 Y CA -0.948 56.751 58.100 -0.668 0.000 1.116 241 Y CB 1.959 40.074 38.460 -0.575 0.000 1.308 241 Y HN 0.960 nan 8.280 nan 0.000 0.502 242 Q N -0.242 119.336 119.800 -0.370 0.000 2.482 242 Q HA 0.774 5.110 4.340 -0.008 0.000 0.286 242 Q C -1.485 174.624 176.000 0.182 0.000 1.007 242 Q CA -0.908 54.847 55.803 -0.080 0.000 0.801 242 Q CB 3.031 31.779 28.738 0.016 0.000 1.455 242 Q HN 0.723 nan 8.270 nan 0.000 0.398 243 T N -0.116 114.623 114.554 0.309 0.000 2.654 243 T HA 0.693 5.038 4.350 -0.008 0.000 0.303 243 T C -2.085 172.764 174.700 0.248 0.000 1.656 243 T CA -0.183 62.023 62.100 0.177 0.000 0.971 243 T CB 1.223 70.186 68.868 0.159 0.000 1.811 243 T HN 0.886 nan 8.240 nan 0.000 0.483 244 W N 0.266 121.660 121.300 0.155 0.000 2.982 244 W HA 0.723 5.379 4.660 -0.006 0.000 0.344 244 W C -2.403 174.157 176.519 0.069 0.000 1.215 244 W CA -0.806 56.593 57.345 0.091 0.000 1.182 244 W CB 0.381 29.885 29.460 0.073 0.000 1.437 244 W HN 0.713 nan 8.180 nan 0.000 0.570 245 V N 0.995 121.141 119.914 0.387 0.000 3.049 245 V HA 0.920 5.035 4.120 -0.008 0.000 0.309 245 V C -1.125 175.258 176.094 0.482 0.000 1.148 245 V CA -0.127 62.232 62.300 0.098 0.000 0.990 245 V CB 1.582 33.226 31.823 -0.299 0.000 1.039 245 V HN 1.331 nan 8.190 nan 0.000 0.430 246 A N 3.131 126.163 122.820 0.353 0.000 2.587 246 A HA 0.954 5.269 4.320 -0.008 0.000 0.293 246 A C -0.641 176.903 177.584 -0.067 0.000 1.087 246 A CA -0.106 52.092 52.037 0.270 0.000 0.692 246 A CB 2.242 21.324 19.000 0.135 0.000 1.291 246 A HN 1.311 nan 8.150 nan 0.000 0.407 247 T N -1.032 113.303 114.554 -0.365 0.000 2.886 247 T HA 0.663 5.008 4.350 -0.008 0.000 0.330 247 T C -0.673 173.731 174.700 -0.493 0.000 1.488 247 T CA 0.348 62.204 62.100 -0.408 0.000 1.054 247 T CB 1.209 69.812 68.868 -0.442 0.000 1.348 247 T HN 1.888 nan 8.240 nan 0.000 0.489 248 R N 2.594 122.878 120.500 -0.360 0.000 2.312 248 R HA 0.874 5.210 4.340 -0.008 0.000 0.311 248 R C 0.172 176.227 176.300 -0.408 0.000 1.004 248 R CA -0.429 55.465 56.100 -0.343 0.000 0.902 248 R CB -0.131 30.043 30.300 -0.209 0.000 1.073 248 R HN 0.867 nan 8.270 nan 0.000 0.457 249 I N -2.036 118.260 120.570 -0.457 0.000 3.108 249 I HA 0.814 4.979 4.170 -0.008 0.000 0.312 249 I C -0.471 175.501 176.117 -0.243 0.000 1.095 249 I CA -1.532 59.491 61.300 -0.463 0.000 1.000 249 I CB 2.435 39.920 38.000 -0.860 0.000 1.229 249 I HN 0.421 nan 8.210 nan 0.000 0.454 250 R N 2.466 122.883 120.500 -0.139 0.000 2.340 250 R HA 0.256 4.591 4.340 -0.008 0.000 0.300 250 R C -0.620 175.644 176.300 -0.061 0.000 1.069 250 R CA -0.261 55.796 56.100 -0.071 0.000 0.984 250 R CB 0.608 30.897 30.300 -0.018 0.000 1.003 250 R HN 0.608 nan 8.270 nan 0.000 0.459 251 Q N 1.792 121.557 119.800 -0.058 0.000 2.264 251 Q HA 0.198 4.533 4.340 -0.008 0.000 0.296 251 Q C 0.681 176.670 176.000 -0.018 0.000 1.103 251 Q CA 1.047 56.823 55.803 -0.045 0.000 0.967 251 Q CB 0.335 29.049 28.738 -0.040 0.000 1.090 251 Q HN 0.959 nan 8.270 nan 0.000 0.379 252 G N 2.851 111.646 108.800 -0.008 0.000 2.255 252 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.196 252 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.196 252 G C 0.079 175.000 174.900 0.034 0.000 0.998 252 G CA 0.012 45.119 45.100 0.011 0.000 0.656 252 G HN 0.702 nan 8.290 nan 0.000 0.490 253 E N 0.540 120.772 120.200 0.054 0.000 3.105 253 E HA 0.522 4.867 4.350 -0.008 0.000 0.219 253 E C 0.789 177.496 176.600 0.179 0.000 1.064 253 E CA -0.458 56.006 56.400 0.106 0.000 1.342 253 E CB 0.625 30.404 29.700 0.132 0.000 1.295 253 E HN 0.132 nan 8.360 nan 0.000 0.438 254 E N 0.965 121.238 120.200 0.122 0.000 2.106 254 E HA -0.189 4.156 4.350 -0.008 0.000 0.192 254 E C 1.588 178.310 176.600 0.202 0.000 0.984 254 E CA 1.036 57.525 56.400 0.150 0.000 0.806 254 E CB -0.142 29.606 29.700 0.080 0.000 0.750 254 E HN 0.389 nan 8.360 nan 0.000 0.458 255 Q N 0.337 120.217 119.800 0.133 0.000 2.197 255 Q HA -0.118 4.217 4.340 -0.008 0.000 0.207 255 Q C 2.017 178.070 176.000 0.088 0.000 0.984 255 Q CA 1.525 57.390 55.803 0.102 0.000 0.869 255 Q CB -0.123 28.652 28.738 0.063 0.000 0.906 255 Q HN 0.214 nan 8.270 nan 0.000 0.426 256 R N -0.958 119.587 120.500 0.075 0.000 2.148 256 R HA -0.021 4.315 4.340 -0.008 0.000 0.227 256 R C -0.150 176.003 176.300 -0.245 0.000 1.103 256 R CA 0.361 56.399 56.100 -0.102 0.000 0.983 256 R CB 0.014 30.198 30.300 -0.194 0.000 0.874 256 R HN 0.104 nan 8.270 nan 0.000 0.451 257 F N 0.847 120.856 119.950 0.099 0.000 2.385 257 F HA 0.244 4.766 4.527 -0.008 0.000 0.336 257 F C 0.705 176.699 175.800 0.323 0.000 1.100 257 F CA -0.388 57.731 58.000 0.198 0.000 1.116 257 F CB 1.633 40.691 39.000 0.096 0.000 1.166 257 F HN -0.123 nan 8.300 nan 0.000 0.511 258 T N -0.988 113.893 114.554 0.544 0.000 2.894 258 T HA 0.404 4.749 4.350 -0.008 0.000 0.309 258 T C -1.408 173.443 174.700 0.250 0.000 1.208 258 T CA -0.951 61.376 62.100 0.378 0.000 1.016 258 T CB 1.186 70.173 68.868 0.199 0.000 1.192 258 T HN 0.764 nan 8.240 nan 0.000 0.491 259 c N 3.631 122.177 118.600 -0.089 0.000 2.255 259 c HA 0.665 5.231 4.570 -0.008 0.000 0.326 259 c C -0.484 173.579 174.090 -0.045 0.000 1.258 259 c CA -0.729 55.339 56.329 -0.435 0.000 1.676 259 c CB -1.537 40.502 42.510 -0.785 0.000 2.314 259 c HN 0.903 nan 8.230 nan 0.000 0.509 260 Y N 7.135 127.368 120.300 -0.112 0.000 2.341 260 Y HA 0.582 5.127 4.550 -0.008 0.000 0.340 260 Y C -0.058 175.814 175.900 -0.047 0.000 0.997 260 Y CA -0.255 57.831 58.100 -0.023 0.000 1.149 260 Y CB 0.782 39.246 38.460 0.007 0.000 1.171 260 Y HN 0.835 nan 8.280 nan 0.000 0.494 261 M N 5.473 124.802 119.600 -0.453 0.000 2.530 261 M HA 0.495 4.970 4.480 -0.008 0.000 0.307 261 M C -1.815 174.171 176.300 -0.523 0.000 1.161 261 M CA -0.414 54.674 55.300 -0.354 0.000 0.903 261 M CB 1.870 34.338 32.600 -0.220 0.000 1.711 261 M HN 0.717 nan 8.290 nan 0.000 0.451 262 E N 2.952 122.918 120.200 -0.390 0.000 2.265 262 E HA 0.295 4.640 4.350 -0.008 0.000 0.262 262 E C -1.695 174.757 176.600 -0.245 0.000 0.889 262 E CA -0.579 55.541 56.400 -0.467 0.000 0.789 262 E CB 1.723 31.087 29.700 -0.561 0.000 1.221 262 E HN 0.558 nan 8.360 nan 0.000 0.414 263 H N 1.745 120.654 119.070 -0.269 0.000 3.018 263 H HA 0.125 4.676 4.556 -0.008 0.000 0.334 263 H C -0.835 174.421 175.328 -0.121 0.000 0.983 263 H CA -0.388 55.527 56.048 -0.223 0.000 1.363 263 H CB 1.211 30.806 29.762 -0.279 0.000 1.668 263 H HN 0.592 nan 8.280 nan 0.000 0.513 264 S N 3.128 118.502 115.700 -0.544 0.000 3.706 264 S HA -0.216 4.249 4.470 -0.008 0.000 0.363 264 S C 1.308 175.853 174.600 -0.091 0.000 0.999 264 S CA 1.305 59.322 58.200 -0.304 0.000 1.143 264 S CB -1.605 61.443 63.200 -0.253 0.000 0.902 264 S HN 1.302 nan 8.310 nan 0.000 0.476 265 G N 0.120 108.892 108.800 -0.048 0.000 2.184 265 G HA2 -0.358 3.597 3.960 -0.008 0.000 0.264 265 G HA3 -0.358 3.597 3.960 -0.008 0.000 0.264 265 G C -0.213 174.777 174.900 0.149 0.000 0.975 265 G CA 0.435 45.574 45.100 0.063 0.000 0.642 265 G HN 0.857 nan 8.290 nan 0.000 0.536 266 N N 0.580 119.338 118.700 0.096 0.000 2.437 266 N HA 0.461 5.196 4.740 -0.008 0.000 0.259 266 N C -0.224 175.344 175.510 0.096 0.000 0.983 266 N CA -0.482 52.640 53.050 0.119 0.000 0.937 266 N CB 0.313 38.841 38.487 0.068 0.000 1.122 266 N HN 0.395 nan 8.380 nan 0.000 0.499 267 H N 1.698 120.719 119.070 -0.081 0.000 2.489 267 H HA 0.543 5.094 4.556 -0.009 0.000 0.322 267 H C 0.046 175.254 175.328 -0.200 0.000 1.091 267 H CA -1.033 54.901 56.048 -0.189 0.000 1.291 267 H CB 1.553 31.245 29.762 -0.116 0.000 1.436 267 H HN 0.593 nan 8.280 nan 0.000 0.480 268 G N 1.266 109.933 108.800 -0.223 0.000 2.612 268 G HA2 0.388 4.344 3.960 -0.008 0.000 0.298 268 G HA3 0.388 4.344 3.960 -0.008 0.000 0.298 268 G C -0.998 173.725 174.900 -0.295 0.000 1.336 268 G CA -0.455 44.536 45.100 -0.181 0.000 0.953 268 G HN 0.463 nan 8.290 nan 0.000 0.482 269 T N 0.678 114.997 114.554 -0.392 0.000 2.841 269 T HA 0.595 4.940 4.350 -0.008 0.000 0.283 269 T C -1.233 173.091 174.700 -0.626 0.000 1.000 269 T CA -0.306 61.619 62.100 -0.291 0.000 0.977 269 T CB 1.127 69.951 68.868 -0.074 0.000 0.979 269 T HN 0.537 nan 8.240 nan 0.000 0.446 270 H N 2.768 121.817 119.070 -0.035 0.000 2.744 270 H HA 0.458 5.009 4.556 -0.008 0.000 0.339 270 H C -2.454 172.896 175.328 0.036 0.000 1.004 270 H CA -1.566 54.470 56.048 -0.019 0.000 1.257 270 H CB 1.684 31.406 29.762 -0.067 0.000 1.552 270 H HN 0.318 nan 8.280 nan 0.000 0.522 271 P HA 0.140 nan 4.420 nan 0.000 0.280 271 P C -0.428 177.014 177.300 0.237 0.000 1.272 271 P CA -0.636 62.576 63.100 0.187 0.000 0.819 271 P CB 1.653 33.426 31.700 0.122 0.000 1.122 272 V N 2.624 122.701 119.914 0.271 0.000 2.488 272 V HA 0.157 4.273 4.120 -0.008 0.000 0.277 272 V C -1.737 174.446 176.094 0.148 0.000 1.046 272 V CA -1.205 61.244 62.300 0.247 0.000 0.986 272 V CB -0.076 31.881 31.823 0.224 0.000 0.989 272 V HN 0.598 nan 8.190 nan 0.000 0.475 273 P HA 0.094 nan 4.420 nan 0.000 0.267 273 P C -0.297 177.038 177.300 0.058 0.000 1.195 273 P CA 0.502 63.650 63.100 0.079 0.000 0.773 273 P CB 0.414 32.154 31.700 0.067 0.000 0.837 274 S N 0.000 115.728 115.700 0.046 0.000 2.498 274 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 274 S CA 0.000 58.221 58.200 0.034 0.000 1.107 274 S CB 0.000 63.221 63.200 0.035 0.000 0.593 274 S HN 0.000 nan 8.310 nan 0.000 0.517