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 1fng_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGGRPWFLEY CKSEcHFYNG TQRVRLLVRY FYNLEENLRF DSDVGEFRAV DATA SEQUENCE TELGRPDAEN WNSQPEFLEQ KRAEVDTVcR HNYEIFDNFL VPRRVEPTVT DATA SEQUENCE VYPTKTQPLE HHNLLVcSVS DFYPGNIEVR WFRNGKEEKT GIVSTGLVRN DATA SEQUENCE GDWTFQTLVM LETVPQSGEV YTcQVEHPSL TDPVTVEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.813 174.900 -0.145 0.000 0.946 1 G CA 0.000 45.023 45.100 -0.127 0.000 0.502 2 G N -1.480 107.255 108.800 -0.109 0.000 2.509 2 G HA2 0.672 4.632 3.960 0.000 0.000 0.269 2 G HA3 0.672 4.632 3.960 0.000 0.000 0.269 2 G C 0.926 175.766 174.900 -0.101 0.000 1.416 2 G CA 0.086 45.121 45.100 -0.108 0.000 1.052 2 G HN 2.136 nan 8.290 nan 0.000 0.542 3 G N -2.014 106.734 108.800 -0.088 0.000 3.288 3 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 3 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 3 G C 0.501 175.359 174.900 -0.071 0.000 0.944 3 G CA 0.210 45.264 45.100 -0.076 0.000 0.854 3 G HN 0.703 nan 8.290 nan 0.000 0.632 4 R N 1.387 121.917 120.500 0.050 0.000 2.652 4 R HA 0.023 4.363 4.340 0.000 0.000 0.266 4 R C -2.085 174.267 176.300 0.087 0.000 0.866 4 R CA 0.148 56.280 56.100 0.053 0.000 1.107 4 R CB -0.006 30.316 30.300 0.037 0.000 0.884 4 R HN 0.116 nan 8.270 nan 0.000 0.421 5 P HA 0.084 nan 4.420 nan 0.000 0.271 5 P C -1.024 176.137 177.300 -0.232 0.000 1.216 5 P CA 0.058 63.067 63.100 -0.152 0.000 0.771 5 P CB 0.383 32.030 31.700 -0.089 0.000 0.864 6 W N 2.276 123.117 121.300 -0.765 0.000 3.083 6 W HA 0.629 5.289 4.660 0.000 0.000 0.333 6 W C -2.402 173.479 176.519 -1.063 0.000 1.217 6 W CA -1.106 55.829 57.345 -0.682 0.000 1.170 6 W CB 0.506 29.777 29.460 -0.314 0.000 1.437 6 W HN 0.146 nan 8.180 nan 0.000 0.557 7 F N 2.821 122.854 119.950 0.138 0.000 2.585 7 F HA 0.518 5.045 4.527 0.000 0.000 0.319 7 F C -0.866 175.026 175.800 0.153 0.000 1.165 7 F CA -0.886 57.096 58.000 -0.031 0.000 0.949 7 F CB 1.787 40.837 39.000 0.083 0.000 1.218 7 F HN 0.175 nan 8.300 nan 0.000 0.453 8 L N 3.039 124.386 121.223 0.207 0.000 2.385 8 L HA 0.701 5.041 4.340 0.000 0.000 0.273 8 L C -0.928 176.169 176.870 0.378 0.000 0.990 8 L CA -0.519 54.514 54.840 0.323 0.000 0.821 8 L CB 1.823 44.136 42.059 0.423 0.000 1.279 8 L HN 0.592 nan 8.230 nan 0.000 0.412 9 E N 3.794 124.238 120.200 0.407 0.000 2.114 9 E HA 0.366 4.716 4.350 0.000 0.000 0.266 9 E C -2.141 174.743 176.600 0.473 0.000 0.896 9 E CA -0.277 56.400 56.400 0.461 0.000 0.750 9 E CB 0.785 30.710 29.700 0.376 0.000 1.121 9 E HN 0.446 nan 8.360 nan 0.000 0.413 10 Y N 4.441 124.952 120.300 0.353 0.000 2.406 10 Y HA 0.565 5.115 4.550 0.000 0.000 0.340 10 Y C -1.671 174.431 175.900 0.337 0.000 0.975 10 Y CA -1.938 56.333 58.100 0.285 0.000 1.056 10 Y CB 1.245 39.832 38.460 0.210 0.000 1.210 10 Y HN 0.709 nan 8.280 nan 0.000 0.448 11 C N 7.561 126.933 119.300 0.119 0.000 2.482 11 C HA 0.674 5.134 4.460 0.000 0.000 0.317 11 C C -1.455 173.408 174.990 -0.212 0.000 1.197 11 C CA -0.710 58.190 59.018 -0.197 0.000 1.432 11 C CB 0.323 27.872 27.740 -0.318 0.000 2.062 11 C HN 0.927 nan 8.230 nan 0.000 0.471 12 K N 4.297 124.569 120.400 -0.215 0.000 2.394 12 K HA 0.445 4.765 4.320 0.000 0.000 0.260 12 K C -0.641 175.929 176.600 -0.050 0.000 0.967 12 K CA -0.041 56.186 56.287 -0.100 0.000 0.855 12 K CB 1.804 34.268 32.500 -0.060 0.000 1.101 12 K HN 0.668 nan 8.250 nan 0.000 0.433 13 S N 3.022 118.710 115.700 -0.020 0.000 2.423 13 S HA 0.165 4.635 4.470 0.000 0.000 0.317 13 S C -0.664 173.948 174.600 0.020 0.000 1.065 13 S CA -0.774 57.428 58.200 0.003 0.000 1.111 13 S CB 0.568 63.772 63.200 0.007 0.000 0.968 13 S HN 0.434 nan 8.310 nan 0.000 0.474 14 E N 1.497 121.712 120.200 0.025 0.000 2.166 14 E HA 0.349 4.700 4.350 0.000 0.000 0.275 14 E C -0.975 175.561 176.600 -0.107 0.000 0.941 14 E CA -0.646 55.727 56.400 -0.045 0.000 0.784 14 E CB 1.099 30.783 29.700 -0.026 0.000 1.115 14 E HN 0.423 nan 8.360 nan 0.000 0.399 15 c N 3.523 122.002 118.600 -0.202 0.000 2.255 15 c HA 0.259 4.829 4.570 0.000 0.000 0.326 15 c C -0.112 173.586 174.090 -0.653 0.000 1.258 15 c CA -0.739 55.381 56.329 -0.349 0.000 1.676 15 c CB -0.631 41.745 42.510 -0.224 0.000 2.314 15 c HN 0.677 nan 8.230 nan 0.000 0.509 16 H N 2.889 121.652 119.070 -0.512 0.000 2.641 16 H HA 0.251 4.807 4.556 0.000 0.000 0.295 16 H C -0.845 174.032 175.328 -0.753 0.000 1.070 16 H CA -0.031 55.699 56.048 -0.531 0.000 1.257 16 H CB 0.599 30.085 29.762 -0.460 0.000 1.393 16 H HN 0.548 nan 8.280 nan 0.000 0.464 17 F N 2.912 122.740 119.950 -0.203 0.000 2.335 17 F HA 0.105 4.632 4.527 0.000 0.000 0.365 17 F C 0.667 176.339 175.800 -0.213 0.000 1.122 17 F CA -0.576 57.315 58.000 -0.181 0.000 1.151 17 F CB 0.239 39.141 39.000 -0.165 0.000 1.282 17 F HN 0.531 nan 8.300 nan 0.000 0.513 18 Y N 0.723 121.081 120.300 0.097 0.000 2.457 18 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 18 Y C 1.190 177.131 175.900 0.068 0.000 1.125 18 Y CA 0.596 58.740 58.100 0.073 0.000 1.254 18 Y CB 0.070 38.547 38.460 0.029 0.000 1.012 18 Y HN 0.503 nan 8.280 nan 0.000 0.555 19 N N -0.340 118.467 118.700 0.178 0.000 3.029 19 N HA 0.246 4.986 4.740 0.000 0.000 0.198 19 N C -0.034 175.490 175.510 0.024 0.000 1.444 19 N CA 0.649 53.762 53.050 0.104 0.000 0.784 19 N CB -0.201 38.345 38.487 0.099 0.000 1.539 19 N HN 0.346 nan 8.380 nan 0.000 0.582 20 G N 1.149 109.908 108.800 -0.070 0.000 2.564 20 G HA2 -0.380 3.580 3.960 0.000 0.000 0.273 20 G HA3 -0.380 3.580 3.960 0.000 0.000 0.273 20 G C 0.906 175.563 174.900 -0.405 0.000 1.242 20 G CA 0.773 45.589 45.100 -0.473 0.000 0.951 20 G HN 1.005 nan 8.290 nan 0.000 0.564 21 T N -1.608 112.728 114.554 -0.364 0.000 3.148 21 T HA 0.157 4.507 4.350 0.000 0.000 0.253 21 T C 1.959 176.668 174.700 0.015 0.000 1.134 21 T CA 1.692 63.742 62.100 -0.084 0.000 1.051 21 T CB 0.205 69.057 68.868 -0.027 0.000 0.959 21 T HN 0.515 nan 8.240 nan 0.000 0.525 22 Q N 1.668 121.473 119.800 0.009 0.000 2.050 22 Q HA 0.070 4.410 4.340 0.000 0.000 0.202 22 Q C 0.715 176.745 176.000 0.051 0.000 0.980 22 Q CA 1.293 57.116 55.803 0.033 0.000 0.840 22 Q CB 0.012 28.769 28.738 0.032 0.000 0.898 22 Q HN 0.615 nan 8.270 nan 0.000 0.424 23 R N 0.011 120.562 120.500 0.084 0.000 2.451 23 R HA 0.558 4.898 4.340 0.000 0.000 0.307 23 R C -1.210 175.191 176.300 0.168 0.000 0.965 23 R CA -0.296 55.872 56.100 0.114 0.000 0.865 23 R CB 2.060 32.436 30.300 0.127 0.000 1.174 23 R HN -0.158 nan 8.270 nan 0.000 0.455 24 V N 2.601 122.574 119.914 0.099 0.000 2.789 24 V HA 0.552 4.673 4.120 0.000 0.000 0.311 24 V C -0.532 175.578 176.094 0.025 0.000 1.073 24 V CA -0.999 61.293 62.300 -0.013 0.000 0.921 24 V CB 2.473 34.222 31.823 -0.123 0.000 1.009 24 V HN 0.666 nan 8.190 nan 0.000 0.426 25 R N 2.883 123.387 120.500 0.006 0.000 2.575 25 R HA 0.736 5.076 4.340 0.000 0.000 0.293 25 R C -1.844 174.471 176.300 0.025 0.000 0.983 25 R CA -0.680 55.456 56.100 0.059 0.000 0.887 25 R CB 1.746 32.151 30.300 0.175 0.000 1.184 25 R HN 0.633 nan 8.270 nan 0.000 0.445 26 L N 5.241 126.488 121.223 0.041 0.000 2.282 26 L HA 0.543 4.883 4.340 0.000 0.000 0.288 26 L C -1.768 175.179 176.870 0.128 0.000 1.033 26 L CA -0.577 54.308 54.840 0.075 0.000 0.807 26 L CB 1.489 43.601 42.059 0.089 0.000 1.209 26 L HN 0.675 nan 8.230 nan 0.000 0.423 27 L N 6.398 127.715 121.223 0.157 0.000 2.406 27 L HA 0.593 4.933 4.340 0.000 0.000 0.270 27 L C -1.244 175.708 176.870 0.137 0.000 0.982 27 L CA -0.237 54.688 54.840 0.142 0.000 0.843 27 L CB 1.795 43.937 42.059 0.137 0.000 1.225 27 L HN 0.417 nan 8.230 nan 0.000 0.412 28 V N 5.653 125.664 119.914 0.162 0.000 2.427 28 V HA 0.603 4.723 4.120 0.000 0.000 0.286 28 V C -0.034 176.123 176.094 0.106 0.000 1.034 28 V CA -0.540 61.828 62.300 0.113 0.000 0.893 28 V CB 1.547 33.466 31.823 0.159 0.000 0.982 28 V HN 0.679 nan 8.190 nan 0.000 0.452 29 R N 3.804 124.290 120.500 -0.023 0.000 2.513 29 R HA 0.563 4.903 4.340 0.000 0.000 0.301 29 R C -1.751 174.382 176.300 -0.278 0.000 0.968 29 R CA -0.635 55.400 56.100 -0.108 0.000 0.872 29 R CB 1.910 32.154 30.300 -0.093 0.000 1.177 29 R HN 0.610 nan 8.270 nan 0.000 0.444 30 Y N 2.299 122.479 120.300 -0.199 0.000 2.360 30 Y HA 0.463 5.013 4.550 0.000 0.000 0.337 30 Y C -0.427 175.299 175.900 -0.291 0.000 1.039 30 Y CA -0.435 57.628 58.100 -0.062 0.000 1.109 30 Y CB 1.215 39.739 38.460 0.105 0.000 1.201 30 Y HN 0.394 nan 8.280 nan 0.000 0.458 31 F N 2.447 122.560 119.950 0.271 0.000 2.551 31 F HA 0.368 4.895 4.527 0.000 0.000 0.316 31 F C -1.111 174.920 175.800 0.384 0.000 1.089 31 F CA -1.362 56.807 58.000 0.282 0.000 0.915 31 F CB 1.437 40.595 39.000 0.264 0.000 1.186 31 F HN 0.308 nan 8.300 nan 0.000 0.456 32 Y N 4.722 125.238 120.300 0.360 0.000 2.338 32 Y HA 0.423 4.973 4.550 0.000 0.000 0.328 32 Y C 0.257 176.272 175.900 0.192 0.000 0.965 32 Y CA -1.065 57.186 58.100 0.250 0.000 1.208 32 Y CB 0.118 38.666 38.460 0.147 0.000 1.132 32 Y HN 0.776 nan 8.280 nan 0.000 0.469 33 N N 2.632 121.159 118.700 -0.289 0.000 1.347 33 N HA -0.343 4.398 4.740 0.000 0.000 0.148 33 N C 0.454 176.033 175.510 0.115 0.000 0.780 33 N CA 2.199 55.013 53.050 -0.394 0.000 1.015 33 N CB -0.933 36.969 38.487 -0.976 0.000 1.262 33 N HN 0.738 nan 8.380 nan 0.000 0.496 34 L N 1.140 122.406 121.223 0.072 0.000 2.592 34 L HA 0.227 4.567 4.340 0.000 0.000 0.227 34 L C 0.715 177.729 176.870 0.241 0.000 1.127 34 L CA 0.208 55.177 54.840 0.215 0.000 0.884 34 L CB -0.145 42.022 42.059 0.180 0.000 1.065 34 L HN 0.359 nan 8.230 nan 0.000 0.457 35 E N 1.659 122.005 120.200 0.243 0.000 2.145 35 E HA 0.139 4.489 4.350 0.000 0.000 0.270 35 E C -0.608 176.160 176.600 0.280 0.000 0.906 35 E CA -0.506 56.043 56.400 0.248 0.000 0.761 35 E CB 1.201 31.002 29.700 0.169 0.000 1.116 35 E HN 0.088 nan 8.360 nan 0.000 0.408 36 E N 3.458 123.776 120.200 0.197 0.000 2.299 36 E HA 0.005 4.356 4.350 0.000 0.000 0.272 36 E C 0.130 176.690 176.600 -0.067 0.000 1.043 36 E CA 0.138 56.426 56.400 -0.187 0.000 0.895 36 E CB 0.441 29.964 29.700 -0.295 0.000 1.011 36 E HN 0.653 nan 8.360 nan 0.000 0.432 37 N N 4.028 122.697 118.700 -0.051 0.000 2.193 37 N HA 0.134 4.874 4.740 0.000 0.000 0.210 37 N C -0.698 174.821 175.510 0.015 0.000 1.215 37 N CA -0.350 52.707 53.050 0.012 0.000 0.901 37 N CB 0.561 39.079 38.487 0.052 0.000 1.060 37 N HN 0.302 nan 8.380 nan 0.000 0.508 38 L N -0.336 120.918 121.223 0.052 0.000 2.466 38 L HA 0.595 4.935 4.340 0.000 0.000 0.258 38 L C -1.582 175.435 176.870 0.246 0.000 0.973 38 L CA -0.589 54.340 54.840 0.149 0.000 0.826 38 L CB 2.172 44.309 42.059 0.130 0.000 1.372 38 L HN 0.117 nan 8.230 nan 0.000 0.409 39 R N 2.744 123.409 120.500 0.276 0.000 2.698 39 R HA 0.591 4.931 4.340 0.000 0.000 0.275 39 R C -2.118 174.337 176.300 0.259 0.000 1.001 39 R CA -0.642 55.601 56.100 0.238 0.000 0.896 39 R CB 2.006 32.354 30.300 0.081 0.000 1.218 39 R HN 0.598 nan 8.270 nan 0.000 0.462 40 F N 3.208 123.165 119.950 0.011 0.000 2.500 40 F HA 0.317 4.844 4.527 0.000 0.000 0.349 40 F C -1.163 174.540 175.800 -0.161 0.000 1.127 40 F CA -0.744 57.099 58.000 -0.262 0.000 0.998 40 F CB 1.240 39.840 39.000 -0.667 0.000 1.237 40 F HN 0.344 nan 8.300 nan 0.000 0.439 41 D N 3.319 123.386 120.400 -0.556 0.000 2.329 41 D HA 0.151 4.791 4.640 0.000 0.000 0.232 41 D C 1.002 176.951 176.300 -0.585 0.000 1.088 41 D CA 0.031 53.813 54.000 -0.363 0.000 0.835 41 D CB 1.957 42.608 40.800 -0.248 0.000 1.078 41 D HN 0.574 nan 8.370 nan 0.000 0.495 42 S N 2.740 118.273 115.700 -0.280 0.000 2.419 42 S HA -0.189 4.281 4.470 0.000 0.000 0.235 42 S C 1.052 175.537 174.600 -0.190 0.000 1.019 42 S CA 0.806 58.900 58.200 -0.176 0.000 0.982 42 S CB 0.043 63.265 63.200 0.036 0.000 0.789 42 S HN 0.480 nan 8.310 nan 0.000 0.490 43 D N 0.906 121.201 120.400 -0.174 0.000 2.312 43 D HA 0.081 4.721 4.640 0.000 0.000 0.211 43 D C 1.832 178.031 176.300 -0.168 0.000 0.964 43 D CA 0.517 54.436 54.000 -0.136 0.000 0.877 43 D CB 0.075 40.810 40.800 -0.108 0.000 0.924 43 D HN 0.402 nan 8.370 nan 0.000 0.515 44 V N -0.393 119.365 119.914 -0.260 0.000 2.492 44 V HA 0.162 4.282 4.120 0.000 0.000 0.241 44 V C 1.936 177.869 176.094 -0.267 0.000 1.041 44 V CA 1.264 63.414 62.300 -0.249 0.000 1.057 44 V CB -0.053 31.597 31.823 -0.288 0.000 0.711 44 V HN 0.332 nan 8.190 nan 0.000 0.468 45 G N 0.186 108.716 108.800 -0.451 0.000 2.175 45 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 45 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 45 G C 0.011 174.777 174.900 -0.222 0.000 0.982 45 G CA 0.337 45.259 45.100 -0.295 0.000 0.641 45 G HN 0.530 nan 8.290 nan 0.000 0.527 46 E N -1.284 118.687 120.200 -0.382 0.000 2.429 46 E HA 0.610 4.960 4.350 0.000 0.000 0.276 46 E C -0.959 175.560 176.600 -0.136 0.000 0.953 46 E CA -1.126 55.242 56.400 -0.053 0.000 0.787 46 E CB 1.242 30.984 29.700 0.070 0.000 1.307 46 E HN 0.023 nan 8.360 nan 0.000 0.458 47 F N 1.137 121.241 119.950 0.257 0.000 2.418 47 F HA 0.328 4.855 4.527 0.000 0.000 0.341 47 F C 0.771 176.638 175.800 0.112 0.000 1.120 47 F CA -0.026 58.139 58.000 0.276 0.000 1.232 47 F CB 0.628 39.869 39.000 0.401 0.000 1.175 47 F HN -0.037 nan 8.300 nan 0.000 0.569 48 R N 1.536 122.187 120.500 0.252 0.000 2.574 48 R HA 0.561 4.901 4.340 0.000 0.000 0.288 48 R C -0.937 175.430 176.300 0.111 0.000 1.004 48 R CA -1.107 55.067 56.100 0.124 0.000 0.895 48 R CB 1.812 32.136 30.300 0.040 0.000 1.191 48 R HN 0.710 nan 8.270 nan 0.000 0.444 49 A N 2.105 124.963 122.820 0.063 0.000 2.440 49 A HA 0.279 4.599 4.320 0.000 0.000 0.251 49 A C 0.998 178.596 177.584 0.023 0.000 1.089 49 A CA -0.276 51.778 52.037 0.030 0.000 0.779 49 A CB 0.515 19.513 19.000 -0.003 0.000 1.022 49 A HN 0.498 nan 8.150 nan 0.000 0.492 50 V N 1.765 121.689 119.914 0.017 0.000 2.949 50 V HA 0.079 4.199 4.120 0.000 0.000 0.245 50 V C 1.299 177.399 176.094 0.010 0.000 1.086 50 V CA 1.886 64.192 62.300 0.009 0.000 1.097 50 V CB -0.347 31.473 31.823 -0.005 0.000 0.762 50 V HN 1.086 nan 8.190 nan 0.000 0.470 51 T N -4.152 110.408 114.554 0.009 0.000 2.865 51 T HA 0.376 4.726 4.350 0.000 0.000 0.294 51 T C 0.482 175.179 174.700 -0.005 0.000 1.119 51 T CA -0.560 61.546 62.100 0.011 0.000 1.007 51 T CB 2.136 71.021 68.868 0.028 0.000 1.225 51 T HN -0.066 nan 8.240 nan 0.000 0.515 52 E N -0.054 120.141 120.200 -0.008 0.000 2.265 52 E HA -0.040 4.311 4.350 0.000 0.000 0.196 52 E C 1.764 178.336 176.600 -0.046 0.000 0.996 52 E CA 0.500 56.885 56.400 -0.025 0.000 0.832 52 E CB -0.333 29.355 29.700 -0.020 0.000 0.756 52 E HN 0.540 nan 8.360 nan 0.000 0.491 53 L N 0.277 121.479 121.223 -0.036 0.000 2.201 53 L HA -0.018 4.322 4.340 0.000 0.000 0.212 53 L C 1.955 178.760 176.870 -0.108 0.000 1.105 53 L CA 1.717 56.517 54.840 -0.066 0.000 0.775 53 L CB -0.412 41.632 42.059 -0.024 0.000 0.913 53 L HN 0.112 nan 8.230 nan 0.000 0.440 54 G N -1.867 106.882 108.800 -0.085 0.000 2.838 54 G HA2 -0.106 3.854 3.960 0.000 0.000 0.210 54 G HA3 -0.106 3.854 3.960 0.000 0.000 0.210 54 G C 1.685 176.490 174.900 -0.160 0.000 1.153 54 G CA 0.181 45.202 45.100 -0.132 0.000 0.778 54 G HN 0.286 nan 8.290 nan 0.000 0.539 55 R N 0.855 121.285 120.500 -0.116 0.000 2.091 55 R HA -0.077 4.263 4.340 0.000 0.000 0.238 55 R C -0.296 175.908 176.300 -0.161 0.000 1.136 55 R CA 1.545 57.581 56.100 -0.107 0.000 0.959 55 R CB -0.670 29.587 30.300 -0.071 0.000 0.856 55 R HN 0.258 nan 8.270 nan 0.000 0.437 56 P HA -0.135 nan 4.420 nan 0.000 0.218 56 P C 0.233 177.315 177.300 -0.362 0.000 1.148 56 P CA 1.367 64.328 63.100 -0.231 0.000 0.822 56 P CB -0.028 31.539 31.700 -0.223 0.000 0.784 57 D N -0.746 119.348 120.400 -0.510 0.000 2.123 57 D HA -0.075 4.565 4.640 0.000 0.000 0.200 57 D C 2.006 177.848 176.300 -0.764 0.000 0.976 57 D CA 1.327 54.764 54.000 -0.939 0.000 0.831 57 D CB -0.651 39.413 40.800 -1.225 0.000 0.974 57 D HN 0.059 nan 8.370 nan 0.000 0.469 58 A N 1.695 124.296 122.820 -0.366 0.000 1.865 58 A HA -0.244 4.077 4.320 0.000 0.000 0.217 58 A C 2.097 179.663 177.584 -0.029 0.000 1.191 58 A CA 1.678 53.672 52.037 -0.072 0.000 0.623 58 A CB -0.682 18.340 19.000 0.036 0.000 0.826 58 A HN 0.211 nan 8.150 nan 0.000 0.444 59 E N -0.532 119.620 120.200 -0.079 0.000 2.085 59 E HA -0.240 4.110 4.350 0.000 0.000 0.194 59 E C 2.050 178.628 176.600 -0.035 0.000 0.994 59 E CA 1.185 57.564 56.400 -0.035 0.000 0.801 59 E CB -0.282 29.384 29.700 -0.057 0.000 0.743 59 E HN 0.670 nan 8.360 nan 0.000 0.453 60 N N 0.638 119.252 118.700 -0.143 0.000 2.039 60 N HA -0.182 4.558 4.740 0.000 0.000 0.193 60 N C 1.447 177.001 175.510 0.073 0.000 1.044 60 N CA 1.423 54.404 53.050 -0.114 0.000 0.847 60 N CB -0.266 38.046 38.487 -0.290 0.000 1.030 60 N HN 0.193 nan 8.380 nan 0.000 0.422 61 W N 1.124 122.373 121.300 -0.086 0.000 2.388 61 W HA 0.102 4.762 4.660 0.000 0.000 0.294 61 W C 1.787 178.427 176.519 0.203 0.000 1.212 61 W CA 0.399 57.760 57.345 0.026 0.000 1.271 61 W CB -1.335 28.006 29.460 -0.199 0.000 1.126 61 W HN 0.188 nan 8.180 nan 0.000 0.535 62 N N 0.056 118.990 118.700 0.391 0.000 2.453 62 N HA -0.122 4.618 4.740 0.000 0.000 0.183 62 N C 1.676 177.321 175.510 0.224 0.000 1.041 62 N CA 1.571 54.823 53.050 0.336 0.000 0.900 62 N CB -0.589 38.057 38.487 0.265 0.000 0.961 62 N HN 0.122 nan 8.380 nan 0.000 0.443 63 S N -0.800 115.009 115.700 0.182 0.000 2.593 63 S HA 0.114 4.584 4.470 0.000 0.000 0.217 63 S C 0.475 175.158 174.600 0.138 0.000 0.966 63 S CA -0.203 58.073 58.200 0.126 0.000 0.914 63 S CB 0.052 63.300 63.200 0.080 0.000 0.776 63 S HN 0.158 nan 8.310 nan 0.000 0.523 64 Q N 2.155 122.075 119.800 0.201 0.000 2.506 64 Q HA 0.295 4.635 4.340 0.000 0.000 0.242 64 Q C -1.913 174.207 176.000 0.200 0.000 1.060 64 Q CA -2.430 53.488 55.803 0.193 0.000 0.826 64 Q CB 1.656 30.530 28.738 0.226 0.000 1.169 64 Q HN 0.268 nan 8.270 nan 0.000 0.521 65 P HA -0.229 nan 4.420 nan 0.000 0.216 65 P C 0.564 177.929 177.300 0.108 0.000 1.150 65 P CA 1.332 64.501 63.100 0.114 0.000 0.837 65 P CB 0.522 32.270 31.700 0.081 0.000 0.786 66 E N -0.678 119.590 120.200 0.113 0.000 2.051 66 E HA -0.158 4.192 4.350 0.000 0.000 0.192 66 E C 1.989 178.673 176.600 0.140 0.000 0.991 66 E CA 0.856 57.317 56.400 0.102 0.000 0.799 66 E CB -1.099 28.655 29.700 0.090 0.000 0.748 66 E HN 0.264 nan 8.360 nan 0.000 0.449 67 F N 1.617 121.568 119.950 0.002 0.000 2.146 67 F HA -0.093 4.434 4.527 0.000 0.000 0.298 67 F C 2.201 178.003 175.800 0.005 0.000 1.096 67 F CA 0.896 58.873 58.000 -0.038 0.000 1.275 67 F CB -0.453 38.493 39.000 -0.089 0.000 1.008 67 F HN -0.091 nan 8.300 nan 0.000 0.480 68 L N -0.105 121.134 121.223 0.026 0.000 2.012 68 L HA -0.228 4.112 4.340 0.000 0.000 0.210 68 L C 2.572 179.400 176.870 -0.070 0.000 1.073 68 L CA 1.543 56.372 54.840 -0.018 0.000 0.748 68 L CB -0.748 41.397 42.059 0.142 0.000 0.891 68 L HN 0.063 nan 8.230 nan 0.000 0.431 69 E N -0.226 119.965 120.200 -0.015 0.000 2.118 69 E HA -0.288 4.062 4.350 0.000 0.000 0.195 69 E C 1.964 178.521 176.600 -0.071 0.000 0.992 69 E CA 1.188 57.577 56.400 -0.019 0.000 0.804 69 E CB -0.245 29.460 29.700 0.008 0.000 0.741 69 E HN 0.520 nan 8.360 nan 0.000 0.458 70 Q N 0.513 120.248 119.800 -0.108 0.000 2.050 70 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 70 Q C 1.783 177.633 176.000 -0.249 0.000 0.980 70 Q CA 1.336 57.057 55.803 -0.137 0.000 0.840 70 Q CB 0.168 28.849 28.738 -0.094 0.000 0.898 70 Q HN -0.041 nan 8.270 nan 0.000 0.424 71 K N 0.607 120.729 120.400 -0.462 0.000 2.057 71 K HA -0.106 4.214 4.320 0.000 0.000 0.206 71 K C 2.101 178.463 176.600 -0.397 0.000 1.050 71 K CA 1.290 57.184 56.287 -0.655 0.000 0.935 71 K CB -0.326 31.423 32.500 -1.252 0.000 0.715 71 K HN 0.280 nan 8.250 nan 0.000 0.439 72 R N 0.479 120.883 120.500 -0.161 0.000 2.159 72 R HA -0.056 4.284 4.340 0.000 0.000 0.237 72 R C 2.085 178.390 176.300 0.008 0.000 1.131 72 R CA 1.226 57.361 56.100 0.058 0.000 0.982 72 R CB -0.256 30.093 30.300 0.081 0.000 0.868 72 R HN 0.175 nan 8.270 nan 0.000 0.453 73 A N 0.729 123.524 122.820 -0.042 0.000 2.132 73 A HA -0.041 4.279 4.320 0.000 0.000 0.213 73 A C 1.547 179.118 177.584 -0.023 0.000 1.154 73 A CA 0.440 52.463 52.037 -0.023 0.000 0.753 73 A CB 0.004 18.987 19.000 -0.028 0.000 0.826 73 A HN 0.249 nan 8.150 nan 0.000 0.469 74 E N 0.138 120.303 120.200 -0.057 0.000 2.265 74 E HA -0.110 4.240 4.350 0.000 0.000 0.196 74 E C 1.615 178.222 176.600 0.012 0.000 0.996 74 E CA 1.048 57.425 56.400 -0.038 0.000 0.832 74 E CB -0.209 29.438 29.700 -0.087 0.000 0.756 74 E HN 0.475 nan 8.360 nan 0.000 0.491 75 V N 1.685 121.612 119.914 0.022 0.000 2.594 75 V HA -0.229 3.891 4.120 0.000 0.000 0.253 75 V C 1.531 177.664 176.094 0.066 0.000 1.069 75 V CA 1.705 64.028 62.300 0.038 0.000 1.082 75 V CB -0.347 31.497 31.823 0.034 0.000 0.680 75 V HN 0.216 nan 8.190 nan 0.000 0.469 76 D N 0.201 120.636 120.400 0.060 0.000 2.369 76 D HA -0.051 4.589 4.640 0.000 0.000 0.231 76 D C 2.407 178.765 176.300 0.097 0.000 0.967 76 D CA 1.747 55.795 54.000 0.079 0.000 0.905 76 D CB -0.279 40.554 40.800 0.055 0.000 1.044 76 D HN 0.600 nan 8.370 nan 0.000 0.487 77 T N -1.062 113.523 114.554 0.052 0.000 2.995 77 T HA 0.009 4.359 4.350 0.000 0.000 0.269 77 T C 1.946 176.666 174.700 0.033 0.000 1.091 77 T CA 0.732 62.842 62.100 0.016 0.000 1.128 77 T CB -0.048 68.798 68.868 -0.037 0.000 0.891 77 T HN -0.064 nan 8.240 nan 0.000 0.492 78 V N -0.309 119.657 119.914 0.087 0.000 3.001 78 V HA 0.091 4.211 4.120 0.000 0.000 0.228 78 V C 2.911 179.141 176.094 0.227 0.000 1.204 78 V CA 0.293 62.673 62.300 0.133 0.000 1.247 78 V CB -0.586 31.288 31.823 0.085 0.000 1.093 78 V HN 0.492 nan 8.190 nan 0.000 0.504 79 c N 0.810 119.538 118.600 0.213 0.000 2.418 79 c HA -0.163 4.407 4.570 0.000 0.000 0.280 79 c C 2.932 177.313 174.090 0.484 0.000 1.223 79 c CA 1.364 57.898 56.329 0.342 0.000 1.736 79 c CB -1.149 41.446 42.510 0.142 0.000 2.056 79 c HN 0.474 nan 8.230 nan 0.000 0.459 80 R N -0.452 120.257 120.500 0.348 0.000 2.081 80 R HA -0.155 4.185 4.340 0.000 0.000 0.235 80 R C 2.113 178.552 176.300 0.231 0.000 1.131 80 R CA 1.895 58.181 56.100 0.309 0.000 0.960 80 R CB -0.723 29.696 30.300 0.197 0.000 0.856 80 R HN 0.733 nan 8.270 nan 0.000 0.436 81 H N 1.254 120.394 119.070 0.118 0.000 2.319 81 H HA -0.070 4.486 4.556 0.000 0.000 0.299 81 H C 1.694 177.014 175.328 -0.014 0.000 1.092 81 H CA 2.018 58.094 56.048 0.047 0.000 1.302 81 H CB 0.000 29.780 29.762 0.029 0.000 1.373 81 H HN 0.106 nan 8.280 nan 0.000 0.497 82 N N -0.545 118.169 118.700 0.024 0.000 2.270 82 N HA -0.160 4.580 4.740 0.000 0.000 0.181 82 N C 1.661 176.959 175.510 -0.353 0.000 1.016 82 N CA 1.045 53.940 53.050 -0.258 0.000 0.870 82 N CB -0.630 37.849 38.487 -0.013 0.000 0.979 82 N HN 0.465 nan 8.380 nan 0.000 0.431 83 Y N 2.313 122.518 120.300 -0.158 0.000 2.128 83 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 83 Y C 2.034 177.798 175.900 -0.227 0.000 1.154 83 Y CA 1.704 59.648 58.100 -0.261 0.000 1.149 83 Y CB -0.044 38.100 38.460 -0.525 0.000 0.976 83 Y HN 0.110 nan 8.280 nan 0.000 0.505 84 E N 0.067 120.248 120.200 -0.031 0.000 2.118 84 E HA -0.245 4.105 4.350 0.000 0.000 0.195 84 E C 2.184 178.670 176.600 -0.190 0.000 0.992 84 E CA 1.727 58.083 56.400 -0.073 0.000 0.804 84 E CB -0.285 29.373 29.700 -0.071 0.000 0.741 84 E HN 0.573 nan 8.360 nan 0.000 0.458 85 I N 0.258 120.626 120.570 -0.337 0.000 2.163 85 I HA -0.230 3.940 4.170 0.000 0.000 0.240 85 I C 1.990 178.030 176.117 -0.128 0.000 1.081 85 I CA 0.971 62.088 61.300 -0.305 0.000 1.353 85 I CB -0.241 37.443 38.000 -0.527 0.000 1.054 85 I HN 0.019 nan 8.210 nan 0.000 0.407 86 F N 0.968 120.821 119.950 -0.162 0.000 2.293 86 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 86 F C 2.120 177.614 175.800 -0.511 0.000 1.086 86 F CA 1.114 58.850 58.000 -0.440 0.000 1.375 86 F CB -1.157 37.546 39.000 -0.495 0.000 1.045 86 F HN 0.163 nan 8.300 nan 0.000 0.516 87 D N -0.090 120.101 120.400 -0.348 0.000 2.309 87 D HA -0.155 4.485 4.640 0.000 0.000 0.212 87 D C 1.697 177.938 176.300 -0.097 0.000 0.968 87 D CA 0.912 54.711 54.000 -0.334 0.000 0.882 87 D CB -0.246 40.373 40.800 -0.302 0.000 0.918 87 D HN 0.068 nan 8.370 nan 0.000 0.503 88 N N -0.930 117.788 118.700 0.030 0.000 2.446 88 N HA -0.017 4.723 4.740 0.000 0.000 0.179 88 N C 0.732 176.400 175.510 0.264 0.000 1.054 88 N CA 0.700 53.836 53.050 0.142 0.000 0.905 88 N CB 0.246 38.828 38.487 0.158 0.000 0.973 88 N HN 0.467 nan 8.380 nan 0.000 0.448 89 F N -2.975 116.944 119.950 -0.052 0.000 2.828 89 F HA 0.373 4.900 4.527 -0.000 0.000 0.368 89 F C 1.310 177.057 175.800 -0.090 0.000 0.877 89 F CA -0.357 57.602 58.000 -0.069 0.000 1.071 89 F CB -0.230 38.718 39.000 -0.087 0.000 1.006 89 F HN -0.242 nan 8.300 nan 0.000 0.598 90 L N 0.429 121.241 121.223 -0.686 0.000 2.145 90 L HA 0.085 4.425 4.340 0.000 0.000 0.201 90 L C 2.356 179.152 176.870 -0.122 0.000 1.075 90 L CA 0.815 55.367 54.840 -0.481 0.000 0.773 90 L CB -0.635 41.066 42.059 -0.596 0.000 0.936 90 L HN 0.030 nan 8.230 nan 0.000 0.451 91 V N 0.937 120.755 119.914 -0.160 0.000 2.332 91 V HA -0.158 3.962 4.120 0.000 0.000 0.248 91 V C -0.173 175.945 176.094 0.039 0.000 1.055 91 V CA 2.041 64.309 62.300 -0.053 0.000 1.038 91 V CB -1.714 30.023 31.823 -0.143 0.000 0.651 91 V HN 0.428 nan 8.190 nan 0.000 0.450 92 P HA -0.033 nan 4.420 nan 0.000 0.249 92 P C 0.618 177.979 177.300 0.102 0.000 1.229 92 P CA 0.121 63.258 63.100 0.062 0.000 0.788 92 P CB -0.120 31.607 31.700 0.044 0.000 1.072 93 R N 1.818 122.388 120.500 0.117 0.000 2.538 93 R HA 0.064 4.404 4.340 0.000 0.000 0.282 93 R C -0.322 176.157 176.300 0.299 0.000 1.009 93 R CA 0.324 56.505 56.100 0.135 0.000 1.063 93 R CB 0.243 30.536 30.300 -0.011 0.000 0.945 93 R HN -0.044 nan 8.270 nan 0.000 0.414 94 R N 3.808 124.455 120.500 0.244 0.000 2.533 94 R HA 0.343 4.683 4.340 0.000 0.000 0.288 94 R C -1.565 174.901 176.300 0.277 0.000 1.039 94 R CA -0.827 55.458 56.100 0.307 0.000 0.909 94 R CB 2.239 32.664 30.300 0.208 0.000 1.195 94 R HN 0.355 nan 8.270 nan 0.000 0.438 95 V N 2.711 122.844 119.914 0.365 0.000 2.443 95 V HA 0.256 4.376 4.120 0.000 0.000 0.293 95 V C 0.182 176.413 176.094 0.229 0.000 1.021 95 V CA -0.900 61.556 62.300 0.259 0.000 0.848 95 V CB 2.059 34.033 31.823 0.252 0.000 0.998 95 V HN 0.603 nan 8.190 nan 0.000 0.424 96 E N 6.652 126.942 120.200 0.150 0.000 2.384 96 E HA 0.183 4.533 4.350 0.000 0.000 0.266 96 E C -2.233 174.396 176.600 0.048 0.000 1.012 96 E CA -1.231 55.217 56.400 0.081 0.000 0.901 96 E CB 0.894 30.638 29.700 0.074 0.000 0.967 96 E HN 0.465 nan 8.360 nan 0.000 0.435 97 P HA 0.060 nan 4.420 nan 0.000 0.277 97 P C -0.793 176.527 177.300 0.034 0.000 1.240 97 P CA -0.433 62.685 63.100 0.031 0.000 0.798 97 P CB 0.967 32.577 31.700 -0.150 0.000 0.979 98 T N 1.517 116.117 114.554 0.077 0.000 2.743 98 T HA 0.323 4.673 4.350 0.000 0.000 0.292 98 T C -0.002 174.732 174.700 0.058 0.000 0.972 98 T CA -0.302 61.835 62.100 0.061 0.000 0.967 98 T CB 0.341 69.253 68.868 0.073 0.000 0.926 98 T HN 0.089 nan 8.240 nan 0.000 0.459 99 V N 4.179 124.111 119.914 0.031 0.000 2.435 99 V HA 0.656 4.776 4.120 0.000 0.000 0.290 99 V C 0.326 176.449 176.094 0.048 0.000 1.030 99 V CA -0.571 61.740 62.300 0.017 0.000 0.881 99 V CB 1.717 33.522 31.823 -0.031 0.000 0.983 99 V HN 0.915 nan 8.190 nan 0.000 0.445 100 T N 3.482 118.080 114.554 0.072 0.000 2.916 100 T HA 0.653 5.003 4.350 0.000 0.000 0.305 100 T C -0.910 173.869 174.700 0.132 0.000 1.119 100 T CA -0.398 61.782 62.100 0.134 0.000 1.008 100 T CB 2.114 71.100 68.868 0.198 0.000 1.129 100 T HN 0.367 nan 8.240 nan 0.000 0.480 101 V N 3.627 123.652 119.914 0.184 0.000 2.823 101 V HA 0.868 4.988 4.120 0.000 0.000 0.312 101 V C -1.491 174.752 176.094 0.249 0.000 1.072 101 V CA -0.830 61.551 62.300 0.135 0.000 0.937 101 V CB 1.570 33.522 31.823 0.215 0.000 1.013 101 V HN 0.971 nan 8.190 nan 0.000 0.430 102 Y N 3.010 123.330 120.300 0.033 0.000 2.583 102 Y HA 0.701 5.251 4.550 -0.000 0.000 0.330 102 Y C -3.285 172.462 175.900 -0.255 0.000 1.185 102 Y CA -2.465 55.609 58.100 -0.043 0.000 1.107 102 Y CB 1.265 39.752 38.460 0.046 0.000 1.344 102 Y HN 0.452 nan 8.280 nan 0.000 0.463 103 P HA 0.412 nan 4.420 nan 0.000 0.274 103 P C -0.894 176.392 177.300 -0.024 0.000 1.237 103 P CA -0.056 62.848 63.100 -0.327 0.000 0.793 103 P CB 1.749 33.267 31.700 -0.304 0.000 0.977 104 T N 1.922 116.413 114.554 -0.105 0.000 3.483 104 T HA 0.371 4.721 4.350 0.000 0.000 0.329 104 T C -0.259 174.398 174.700 -0.072 0.000 1.014 104 T CA -0.605 61.485 62.100 -0.018 0.000 1.056 104 T CB 1.472 70.366 68.868 0.044 0.000 1.090 104 T HN 0.397 nan 8.240 nan 0.000 0.460 105 K N 1.190 121.559 120.400 -0.052 0.000 1.646 105 K HA 0.520 4.840 4.320 0.000 0.000 0.290 105 K C -0.406 176.161 176.600 -0.055 0.000 0.812 105 K CA -0.512 55.728 56.287 -0.077 0.000 0.389 105 K CB 0.352 32.778 32.500 -0.125 0.000 2.951 105 K HN 0.599 nan 8.250 nan 0.000 1.045 106 T N 0.056 114.564 114.554 -0.077 0.000 4.003 106 T HA 0.312 4.662 4.350 0.000 0.000 0.239 106 T C 0.220 174.886 174.700 -0.057 0.000 0.992 106 T CA -0.217 61.848 62.100 -0.058 0.000 1.317 106 T CB 0.712 69.542 68.868 -0.064 0.000 0.940 106 T HN 0.531 nan 8.240 nan 0.000 0.593 107 Q N -0.344 119.431 119.800 -0.042 0.000 1.972 107 Q HA -0.164 4.176 4.340 0.000 0.000 0.352 107 Q C -2.110 173.861 176.000 -0.047 0.000 1.270 107 Q CA 1.698 57.484 55.803 -0.029 0.000 0.950 107 Q CB -2.842 25.884 28.738 -0.020 0.000 2.089 107 Q HN 0.512 nan 8.270 nan 0.000 0.757 108 P HA 0.018 nan 4.420 nan 0.000 0.267 108 P C 0.322 177.550 177.300 -0.120 0.000 1.328 108 P CA 0.253 63.313 63.100 -0.066 0.000 0.990 108 P CB 0.043 31.709 31.700 -0.056 0.000 1.168 109 L N 1.468 122.617 121.223 -0.123 0.000 2.211 109 L HA -0.288 4.052 4.340 0.000 0.000 0.216 109 L C 1.353 178.031 176.870 -0.320 0.000 1.092 109 L CA 1.564 56.285 54.840 -0.199 0.000 0.767 109 L CB -1.412 40.566 42.059 -0.134 0.000 0.894 109 L HN 0.219 nan 8.230 nan 0.000 0.437 110 E N -0.195 119.877 120.200 -0.212 0.000 3.466 110 E HA -0.366 3.984 4.350 0.000 0.000 0.425 110 E C 0.790 177.305 176.600 -0.142 0.000 1.529 110 E CA 2.398 58.680 56.400 -0.196 0.000 1.326 110 E CB -1.444 28.087 29.700 -0.281 0.000 1.408 110 E HN 0.922 nan 8.360 nan 0.000 0.411 111 H N 2.871 121.935 119.070 -0.010 0.000 2.174 111 H HA 0.291 4.848 4.556 0.000 0.000 0.336 111 H C 0.957 176.291 175.328 0.010 0.000 1.810 111 H CA 0.260 56.337 56.048 0.048 0.000 1.416 111 H CB -0.624 29.220 29.762 0.136 0.000 1.688 111 H HN 0.588 nan 8.280 nan 0.000 0.576 112 H N -0.405 118.826 119.070 0.269 0.000 3.173 112 H HA -0.086 4.470 4.556 0.000 0.000 0.311 112 H C 0.034 175.435 175.328 0.121 0.000 0.972 112 H CA 0.101 56.221 56.048 0.121 0.000 1.384 112 H CB -0.172 29.608 29.762 0.029 0.000 1.349 112 H HN 0.669 nan 8.280 nan 0.000 0.582 113 N N 2.133 120.792 118.700 -0.068 0.000 2.483 113 N HA 0.201 4.941 4.740 0.000 0.000 0.269 113 N C -0.990 174.375 175.510 -0.241 0.000 1.209 113 N CA -0.608 52.331 53.050 -0.186 0.000 0.969 113 N CB 0.946 39.327 38.487 -0.177 0.000 1.173 113 N HN 0.553 nan 8.380 nan 0.000 0.475 114 L N 2.976 124.029 121.223 -0.283 0.000 2.404 114 L HA 0.467 4.808 4.340 0.000 0.000 0.272 114 L C -1.518 175.110 176.870 -0.403 0.000 0.980 114 L CA -0.691 53.973 54.840 -0.293 0.000 0.836 114 L CB 1.335 43.275 42.059 -0.198 0.000 1.238 114 L HN 0.416 nan 8.230 nan 0.000 0.408 115 L N 5.911 126.808 121.223 -0.544 0.000 2.295 115 L HA 0.672 5.012 4.340 0.000 0.000 0.285 115 L C -0.897 175.718 176.870 -0.425 0.000 1.035 115 L CA -0.244 54.193 54.840 -0.672 0.000 0.806 115 L CB 1.828 43.282 42.059 -1.008 0.000 1.214 115 L HN 0.397 nan 8.230 nan 0.000 0.426 116 V N 4.304 123.977 119.914 -0.400 0.000 2.398 116 V HA 0.323 4.443 4.120 0.000 0.000 0.286 116 V C -0.314 175.660 176.094 -0.199 0.000 1.026 116 V CA -0.650 61.444 62.300 -0.344 0.000 0.868 116 V CB 1.441 32.812 31.823 -0.753 0.000 0.982 116 V HN 0.895 nan 8.190 nan 0.000 0.443 117 c N 5.023 123.675 118.600 0.087 0.000 2.239 117 c HA 0.607 5.177 4.570 0.000 0.000 0.323 117 c C 0.682 174.741 174.090 -0.052 0.000 1.205 117 c CA -0.299 56.013 56.329 -0.030 0.000 1.584 117 c CB -0.076 42.281 42.510 -0.255 0.000 2.201 117 c HN 0.920 nan 8.230 nan 0.000 0.475 118 S N 4.516 120.197 115.700 -0.031 0.000 2.438 118 S HA 0.678 5.148 4.470 0.000 0.000 0.293 118 S C -0.652 173.990 174.600 0.070 0.000 1.141 118 S CA -0.382 57.856 58.200 0.063 0.000 1.080 118 S CB 0.536 63.844 63.200 0.179 0.000 0.978 118 S HN 0.701 nan 8.310 nan 0.000 0.479 119 V N 5.676 125.649 119.914 0.098 0.000 2.376 119 V HA 0.603 4.723 4.120 0.000 0.000 0.287 119 V C 0.012 176.282 176.094 0.293 0.000 1.015 119 V CA -0.578 61.797 62.300 0.125 0.000 0.834 119 V CB 1.010 32.849 31.823 0.026 0.000 1.001 119 V HN 0.959 nan 8.190 nan 0.000 0.428 120 S N 2.000 117.857 115.700 0.262 0.000 2.704 120 S HA 0.716 5.186 4.470 0.000 0.000 0.296 120 S C -0.295 174.439 174.600 0.222 0.000 1.138 120 S CA -0.453 57.887 58.200 0.234 0.000 0.875 120 S CB 1.811 65.087 63.200 0.125 0.000 1.151 120 S HN 0.801 nan 8.310 nan 0.000 0.500 121 D N -0.151 120.295 120.400 0.076 0.000 2.737 121 D HA -0.149 4.491 4.640 0.000 0.000 0.238 121 D C -0.560 175.832 176.300 0.152 0.000 1.157 121 D CA 1.330 55.368 54.000 0.063 0.000 0.694 121 D CB -1.789 39.057 40.800 0.076 0.000 1.021 121 D HN 0.681 nan 8.370 nan 0.000 0.420 122 F N -0.935 119.075 119.950 0.101 0.000 2.620 122 F HA 0.809 5.336 4.527 0.000 0.000 0.320 122 F C -1.264 174.735 175.800 0.331 0.000 1.069 122 F CA -1.404 56.635 58.000 0.064 0.000 0.953 122 F CB 1.422 40.279 39.000 -0.238 0.000 1.322 122 F HN -0.064 nan 8.300 nan 0.000 0.479 123 Y N 1.416 122.032 120.300 0.526 0.000 2.474 123 Y HA 0.535 5.085 4.550 -0.000 0.000 0.326 123 Y C -3.061 173.204 175.900 0.609 0.000 1.160 123 Y CA -2.140 56.309 58.100 0.582 0.000 1.056 123 Y CB 2.326 41.017 38.460 0.386 0.000 1.330 123 Y HN 0.467 nan 8.280 nan 0.000 0.447 124 P HA 0.247 nan 4.420 nan 0.000 0.293 124 P C 0.481 177.696 177.300 -0.142 0.000 1.298 124 P CA 0.620 63.360 63.100 -0.600 0.000 0.757 124 P CB 0.753 32.206 31.700 -0.413 0.000 1.262 125 G N -0.869 107.613 108.800 -0.531 0.000 2.448 125 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 125 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 125 G C 0.374 175.103 174.900 -0.285 0.000 1.135 125 G CA 0.091 44.678 45.100 -0.855 0.000 0.784 125 G HN 0.482 nan 8.290 nan 0.000 0.543 126 N N 0.733 119.306 118.700 -0.212 0.000 2.414 126 N HA 0.192 4.932 4.740 0.000 0.000 0.268 126 N C -0.811 174.627 175.510 -0.119 0.000 1.286 126 N CA 0.633 53.589 53.050 -0.157 0.000 0.896 126 N CB 1.514 39.902 38.487 -0.165 0.000 1.093 126 N HN 0.292 nan 8.380 nan 0.000 0.480 127 I N 0.563 121.067 120.570 -0.110 0.000 2.908 127 I HA 0.175 4.345 4.170 0.000 0.000 0.300 127 I C -1.546 174.499 176.117 -0.120 0.000 1.385 127 I CA -0.644 60.577 61.300 -0.133 0.000 1.004 127 I CB 2.309 40.111 38.000 -0.331 0.000 1.309 127 I HN 0.193 nan 8.210 nan 0.000 0.449 128 E N 5.486 125.618 120.200 -0.114 0.000 2.218 128 E HA 0.473 4.823 4.350 0.000 0.000 0.263 128 E C -1.482 175.061 176.600 -0.094 0.000 0.879 128 E CA -0.498 55.853 56.400 -0.081 0.000 0.762 128 E CB 2.668 32.338 29.700 -0.051 0.000 1.166 128 E HN 0.297 nan 8.360 nan 0.000 0.415 129 V N 4.279 124.139 119.914 -0.090 0.000 2.380 129 V HA 0.449 4.569 4.120 0.000 0.000 0.286 129 V C -0.019 176.013 176.094 -0.104 0.000 1.015 129 V CA -0.660 61.568 62.300 -0.120 0.000 0.834 129 V CB 1.275 33.018 31.823 -0.133 0.000 1.009 129 V HN 0.425 nan 8.190 nan 0.000 0.428 130 R N 2.749 123.194 120.500 -0.090 0.000 2.740 130 R HA 0.551 4.891 4.340 0.000 0.000 0.282 130 R C -1.524 174.732 176.300 -0.072 0.000 0.969 130 R CA -0.634 55.430 56.100 -0.059 0.000 0.918 130 R CB 2.557 32.850 30.300 -0.012 0.000 1.175 130 R HN 0.577 nan 8.270 nan 0.000 0.464 131 W N 1.452 122.725 121.300 -0.045 0.000 2.512 131 W HA 0.458 5.118 4.660 0.000 0.000 0.335 131 W C -0.694 175.745 176.519 -0.134 0.000 1.088 131 W CA -0.318 57.058 57.345 0.052 0.000 1.236 131 W CB 1.149 30.628 29.460 0.031 0.000 1.307 131 W HN 0.326 nan 8.180 nan 0.000 0.567 132 F N 1.730 121.928 119.950 0.414 0.000 2.556 132 F HA 0.443 4.971 4.527 0.001 0.000 0.314 132 F C -0.060 175.841 175.800 0.169 0.000 1.106 132 F CA -1.352 56.778 58.000 0.216 0.000 0.911 132 F CB 2.017 41.092 39.000 0.125 0.000 1.190 132 F HN 0.093 nan 8.300 nan 0.000 0.448 133 R N 2.972 123.577 120.500 0.176 0.000 2.310 133 R HA 0.318 4.658 4.340 0.000 0.000 0.316 133 R C -0.464 175.823 176.300 -0.021 0.000 1.004 133 R CA -0.237 55.819 56.100 -0.074 0.000 0.900 133 R CB 0.041 30.253 30.300 -0.147 0.000 1.152 133 R HN 0.783 nan 8.270 nan 0.000 0.513 134 N N 3.074 121.762 118.700 -0.019 0.000 2.714 134 N HA -0.204 4.536 4.740 0.000 0.000 0.253 134 N C 0.505 176.055 175.510 0.067 0.000 1.024 134 N CA 1.438 54.493 53.050 0.008 0.000 0.726 134 N CB -0.873 37.596 38.487 -0.030 0.000 0.908 134 N HN 1.096 nan 8.380 nan 0.000 0.542 135 G N -0.902 107.983 108.800 0.142 0.000 2.184 135 G HA2 -0.359 3.602 3.960 0.000 0.000 0.264 135 G HA3 -0.359 3.602 3.960 0.000 0.000 0.264 135 G C -0.006 175.080 174.900 0.311 0.000 0.975 135 G CA 0.862 46.078 45.100 0.192 0.000 0.642 135 G HN 0.525 nan 8.290 nan 0.000 0.536 136 K N 1.134 121.670 120.400 0.228 0.000 2.268 136 K HA 0.346 4.666 4.320 0.000 0.000 0.276 136 K C 0.195 176.804 176.600 0.015 0.000 1.080 136 K CA -0.503 55.856 56.287 0.120 0.000 0.910 136 K CB 1.371 33.895 32.500 0.041 0.000 1.163 136 K HN 0.410 nan 8.250 nan 0.000 0.465 137 E N 3.723 123.818 120.200 -0.174 0.000 2.498 137 E HA -0.097 4.253 4.350 0.000 0.000 0.252 137 E C -0.465 175.966 176.600 -0.283 0.000 1.025 137 E CA 0.057 56.072 56.400 -0.641 0.000 0.938 137 E CB 0.502 29.799 29.700 -0.671 0.000 0.947 137 E HN 0.298 nan 8.360 nan 0.000 0.478 138 E N 4.663 124.744 120.200 -0.198 0.000 2.220 138 E HA -0.000 4.350 4.350 0.000 0.000 0.272 138 E C -0.115 176.447 176.600 -0.063 0.000 1.099 138 E CA 0.256 56.618 56.400 -0.064 0.000 0.907 138 E CB 0.970 30.684 29.700 0.024 0.000 1.022 138 E HN 0.449 nan 8.360 nan 0.000 0.428 139 K N 1.362 121.728 120.400 -0.057 0.000 2.437 139 K HA 0.141 4.461 4.320 0.000 0.000 0.205 139 K C -0.237 176.347 176.600 -0.027 0.000 1.026 139 K CA 0.223 56.483 56.287 -0.045 0.000 1.153 139 K CB 0.743 33.214 32.500 -0.048 0.000 0.863 139 K HN 0.262 nan 8.250 nan 0.000 0.502 140 T N -1.282 113.258 114.554 -0.023 0.000 2.894 140 T HA 0.387 4.737 4.350 0.000 0.000 0.309 140 T C 0.224 174.907 174.700 -0.028 0.000 1.208 140 T CA -0.157 61.928 62.100 -0.024 0.000 1.016 140 T CB 1.880 70.733 68.868 -0.026 0.000 1.192 140 T HN 0.208 nan 8.240 nan 0.000 0.491 141 G N 1.560 110.338 108.800 -0.038 0.000 2.136 141 G HA2 -0.180 3.780 3.960 0.000 0.000 0.242 141 G HA3 -0.180 3.780 3.960 0.000 0.000 0.242 141 G C -0.001 174.870 174.900 -0.048 0.000 0.989 141 G CA -0.443 44.626 45.100 -0.052 0.000 0.682 141 G HN 0.621 nan 8.290 nan 0.000 0.522 142 I N 0.941 121.499 120.570 -0.020 0.000 2.365 142 I HA 0.486 4.656 4.170 0.000 0.000 0.291 142 I C 0.465 176.588 176.117 0.010 0.000 1.004 142 I CA -0.762 60.545 61.300 0.012 0.000 1.311 142 I CB 1.352 39.384 38.000 0.053 0.000 1.401 142 I HN -0.104 nan 8.210 nan 0.000 0.491 143 V N 5.450 125.375 119.914 0.020 0.000 2.483 143 V HA 0.488 4.608 4.120 0.000 0.000 0.297 143 V C -0.027 176.091 176.094 0.039 0.000 1.027 143 V CA -0.374 61.937 62.300 0.018 0.000 0.855 143 V CB 1.846 33.675 31.823 0.010 0.000 0.995 143 V HN 0.873 nan 8.190 nan 0.000 0.424 144 S N 2.312 118.035 115.700 0.038 0.000 2.632 144 S HA 0.532 5.002 4.470 0.000 0.000 0.289 144 S C 0.972 175.596 174.600 0.041 0.000 1.115 144 S CA 0.255 58.483 58.200 0.048 0.000 0.889 144 S CB 2.254 65.486 63.200 0.053 0.000 1.116 144 S HN 0.941 nan 8.310 nan 0.000 0.486 145 T N 0.221 114.805 114.554 0.049 0.000 3.081 145 T HA 0.501 4.851 4.350 0.000 0.000 0.255 145 T C 1.273 176.002 174.700 0.048 0.000 1.113 145 T CA 0.682 62.810 62.100 0.047 0.000 1.082 145 T CB -0.849 68.052 68.868 0.055 0.000 0.939 145 T HN 1.774 nan 8.240 nan 0.000 0.506 146 G N 1.327 110.158 108.800 0.052 0.000 2.741 146 G HA2 -0.072 3.888 3.960 0.000 0.000 0.222 146 G HA3 -0.072 3.888 3.960 0.000 0.000 0.222 146 G C -0.722 174.220 174.900 0.071 0.000 1.364 146 G CA -0.468 44.661 45.100 0.049 0.000 0.866 146 G HN 0.732 nan 8.290 nan 0.000 0.555 147 L N 0.048 121.309 121.223 0.064 0.000 2.361 147 L HA 0.583 4.923 4.340 0.000 0.000 0.278 147 L C 0.501 177.448 176.870 0.129 0.000 1.113 147 L CA -0.148 54.747 54.840 0.091 0.000 0.849 147 L CB 1.026 43.086 42.059 0.000 0.000 1.155 147 L HN 0.666 nan 8.230 nan 0.000 0.452 148 V N 6.565 126.573 119.914 0.158 0.000 2.370 148 V HA 0.445 4.565 4.120 0.000 0.000 0.283 148 V C 0.259 176.441 176.094 0.148 0.000 1.023 148 V CA -0.713 61.658 62.300 0.119 0.000 0.857 148 V CB 1.328 33.190 31.823 0.064 0.000 0.985 148 V HN 0.738 nan 8.190 nan 0.000 0.443 149 R N 3.899 124.441 120.500 0.069 0.000 2.221 149 R HA 0.294 4.634 4.340 0.000 0.000 0.327 149 R C 0.549 176.723 176.300 -0.209 0.000 1.033 149 R CA -0.446 55.548 56.100 -0.176 0.000 0.887 149 R CB 0.581 30.790 30.300 -0.152 0.000 1.057 149 R HN 0.696 nan 8.270 nan 0.000 0.455 150 N N 2.773 121.299 118.700 -0.289 0.000 2.463 150 N HA 0.017 4.757 4.740 0.000 0.000 0.181 150 N C 1.032 176.439 175.510 -0.172 0.000 1.078 150 N CA 0.991 53.931 53.050 -0.184 0.000 0.902 150 N CB 0.618 39.011 38.487 -0.157 0.000 0.970 150 N HN 0.936 nan 8.380 nan 0.000 0.451 151 G N 1.617 110.271 108.800 -0.243 0.000 2.225 151 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 151 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 151 G C 0.089 174.904 174.900 -0.141 0.000 0.988 151 G CA 0.577 45.559 45.100 -0.196 0.000 0.625 151 G HN 0.536 nan 8.290 nan 0.000 0.527 152 D N -1.642 118.696 120.400 -0.104 0.000 2.670 152 D HA 0.322 4.962 4.640 0.000 0.000 0.255 152 D C 0.630 177.029 176.300 0.166 0.000 1.286 152 D CA -0.966 53.063 54.000 0.049 0.000 0.830 152 D CB -0.847 39.964 40.800 0.018 0.000 1.065 152 D HN 0.665 nan 8.370 nan 0.000 0.486 153 W N 0.339 121.504 121.300 -0.225 0.000 4.034 153 W HA -0.221 4.439 4.660 0.000 0.000 0.345 153 W C -0.128 176.291 176.519 -0.167 0.000 1.308 153 W CA 0.835 58.026 57.345 -0.256 0.000 0.740 153 W CB -2.676 26.571 29.460 -0.355 0.000 2.404 153 W HN 0.334 nan 8.180 nan 0.000 1.353 154 T N -3.066 111.418 114.554 -0.117 0.000 2.900 154 T HA 0.822 5.172 4.350 0.000 0.000 0.303 154 T C -0.606 173.842 174.700 -0.420 0.000 1.142 154 T CA -0.926 61.114 62.100 -0.099 0.000 1.007 154 T CB 2.275 71.116 68.868 -0.045 0.000 1.156 154 T HN -0.045 nan 8.240 nan 0.000 0.490 155 F N 0.692 120.369 119.950 -0.456 0.000 2.639 155 F HA 0.782 5.309 4.527 -0.000 0.000 0.339 155 F C 0.243 175.517 175.800 -0.876 0.000 1.071 155 F CA -0.772 56.813 58.000 -0.692 0.000 0.994 155 F CB 2.234 40.659 39.000 -0.958 0.000 1.341 155 F HN 0.930 nan 8.300 nan 0.000 0.498 156 Q N -0.573 119.064 119.800 -0.272 0.000 2.575 156 Q HA 0.714 5.054 4.340 0.000 0.000 0.290 156 Q C -1.677 174.421 176.000 0.163 0.000 0.963 156 Q CA -1.017 54.774 55.803 -0.019 0.000 0.783 156 Q CB 2.582 31.331 28.738 0.017 0.000 1.467 156 Q HN 0.637 nan 8.270 nan 0.000 0.402 157 T N 0.417 115.116 114.554 0.243 0.000 2.886 157 T HA 0.514 4.864 4.350 0.000 0.000 0.330 157 T C -2.018 172.762 174.700 0.133 0.000 1.488 157 T CA -0.594 61.615 62.100 0.182 0.000 1.054 157 T CB 1.326 70.318 68.868 0.208 0.000 1.348 157 T HN 0.560 nan 8.240 nan 0.000 0.489 158 L N 3.768 125.048 121.223 0.096 0.000 2.342 158 L HA 0.668 5.008 4.340 0.000 0.000 0.276 158 L C -0.763 176.151 176.870 0.072 0.000 0.997 158 L CA -1.031 53.853 54.840 0.074 0.000 0.838 158 L CB 1.971 44.072 42.059 0.070 0.000 1.224 158 L HN 0.399 nan 8.230 nan 0.000 0.416 159 V N 4.555 124.519 119.914 0.083 0.000 2.334 159 V HA 0.434 4.554 4.120 0.000 0.000 0.281 159 V C 0.193 176.462 176.094 0.291 0.000 1.016 159 V CA -0.273 62.112 62.300 0.143 0.000 0.832 159 V CB 1.422 33.304 31.823 0.099 0.000 0.999 159 V HN 0.725 nan 8.190 nan 0.000 0.439 160 M N 5.456 125.166 119.600 0.183 0.000 2.363 160 M HA 0.580 5.060 4.480 0.000 0.000 0.343 160 M C -0.899 175.362 176.300 -0.066 0.000 1.165 160 M CA -0.710 54.635 55.300 0.075 0.000 1.046 160 M CB 1.997 34.583 32.600 -0.024 0.000 1.648 160 M HN 0.460 nan 8.290 nan 0.000 0.452 161 L N 2.890 123.862 121.223 -0.419 0.000 2.305 161 L HA 0.405 4.745 4.340 0.000 0.000 0.284 161 L C -0.776 175.852 176.870 -0.403 0.000 1.013 161 L CA -0.042 54.447 54.840 -0.584 0.000 0.819 161 L CB 1.232 42.495 42.059 -1.328 0.000 1.227 161 L HN 0.614 nan 8.230 nan 0.000 0.417 162 E N 4.121 124.207 120.200 -0.191 0.000 2.180 162 E HA 0.542 4.892 4.350 0.000 0.000 0.283 162 E C -0.770 175.775 176.600 -0.090 0.000 1.061 162 E CA -0.150 56.216 56.400 -0.056 0.000 0.861 162 E CB 0.596 30.344 29.700 0.080 0.000 1.056 162 E HN 0.707 nan 8.360 nan 0.000 0.407 163 T N -1.733 112.744 114.554 -0.129 0.000 3.128 163 T HA 0.162 4.512 4.350 0.000 0.000 0.363 163 T C -0.662 173.973 174.700 -0.108 0.000 1.610 163 T CA -0.936 61.121 62.100 -0.071 0.000 1.126 163 T CB 0.650 69.522 68.868 0.007 0.000 1.416 163 T HN 0.100 nan 8.240 nan 0.000 0.480 164 V N 3.260 123.188 119.914 0.022 0.000 2.353 164 V HA 0.363 4.483 4.120 0.000 0.000 0.264 164 V C -1.968 174.201 176.094 0.125 0.000 1.049 164 V CA -1.449 60.870 62.300 0.032 0.000 0.896 164 V CB 0.323 32.179 31.823 0.055 0.000 1.025 164 V HN 0.761 nan 8.190 nan 0.000 0.475 165 P HA 0.133 nan 4.420 nan 0.000 0.271 165 P C -0.614 176.848 177.300 0.270 0.000 1.233 165 P CA 0.039 63.318 63.100 0.299 0.000 0.795 165 P CB 0.361 32.256 31.700 0.324 0.000 0.936 166 Q N -0.644 119.336 119.800 0.300 0.000 2.313 166 Q HA 0.148 4.488 4.340 0.000 0.000 0.260 166 Q C 0.858 176.935 176.000 0.129 0.000 0.972 166 Q CA -0.376 55.525 55.803 0.163 0.000 0.886 166 Q CB 1.594 30.405 28.738 0.123 0.000 1.373 166 Q HN 0.475 nan 8.270 nan 0.000 0.416 167 S N 1.129 116.870 115.700 0.069 0.000 2.401 167 S HA -0.265 4.205 4.470 0.000 0.000 0.236 167 S C 1.607 176.224 174.600 0.029 0.000 1.058 167 S CA 1.834 60.051 58.200 0.028 0.000 1.151 167 S CB -0.768 62.436 63.200 0.008 0.000 1.049 167 S HN 0.907 nan 8.310 nan 0.000 0.432 168 G N 1.240 110.055 108.800 0.026 0.000 2.776 168 G HA2 0.076 4.036 3.960 0.000 0.000 0.209 168 G HA3 0.076 4.036 3.960 0.000 0.000 0.209 168 G C 0.317 175.226 174.900 0.015 0.000 1.145 168 G CA 0.178 45.288 45.100 0.016 0.000 0.791 168 G HN 0.712 nan 8.290 nan 0.000 0.530 169 E N 0.464 120.684 120.200 0.033 0.000 2.101 169 E HA 0.411 4.761 4.350 0.000 0.000 0.260 169 E C -1.061 175.547 176.600 0.014 0.000 0.897 169 E CA -0.559 55.834 56.400 -0.011 0.000 0.744 169 E CB 1.500 31.197 29.700 -0.006 0.000 1.140 169 E HN -0.058 nan 8.360 nan 0.000 0.419 170 V N 5.813 125.717 119.914 -0.018 0.000 2.539 170 V HA 0.375 4.495 4.120 0.000 0.000 0.292 170 V C -1.379 174.738 176.094 0.038 0.000 1.045 170 V CA -0.293 62.070 62.300 0.105 0.000 0.945 170 V CB 0.669 32.554 31.823 0.104 0.000 0.993 170 V HN 0.559 nan 8.190 nan 0.000 0.464 171 Y N 3.408 123.883 120.300 0.291 0.000 2.360 171 Y HA 0.688 5.238 4.550 -0.000 0.000 0.337 171 Y C 0.598 176.812 175.900 0.522 0.000 1.039 171 Y CA -0.584 57.737 58.100 0.368 0.000 1.109 171 Y CB 2.199 40.804 38.460 0.242 0.000 1.201 171 Y HN 0.607 nan 8.280 nan 0.000 0.458 172 T N 1.910 116.886 114.554 0.702 0.000 2.893 172 T HA 0.369 4.719 4.350 0.000 0.000 0.291 172 T C -1.374 173.474 174.700 0.247 0.000 1.028 172 T CA -0.611 61.754 62.100 0.442 0.000 0.995 172 T CB 1.466 70.454 68.868 0.199 0.000 1.051 172 T HN 0.743 nan 8.240 nan 0.000 0.470 173 c N 3.488 121.956 118.600 -0.219 0.000 2.319 173 c HA 0.636 5.206 4.570 0.000 0.000 0.323 173 c C -0.146 173.791 174.090 -0.254 0.000 1.277 173 c CA -0.397 55.562 56.329 -0.617 0.000 1.517 173 c CB -0.072 41.813 42.510 -1.042 0.000 2.206 173 c HN 0.963 nan 8.230 nan 0.000 0.486 174 Q N 4.584 124.317 119.800 -0.113 0.000 2.293 174 Q HA 0.715 5.055 4.340 0.000 0.000 0.261 174 Q C -1.605 174.342 176.000 -0.087 0.000 0.960 174 Q CA -0.410 55.349 55.803 -0.074 0.000 0.882 174 Q CB 1.651 30.391 28.738 0.003 0.000 1.275 174 Q HN 0.677 nan 8.270 nan 0.000 0.445 175 V N 4.022 123.875 119.914 -0.102 0.000 2.487 175 V HA 0.406 4.526 4.120 0.000 0.000 0.298 175 V C -0.843 175.203 176.094 -0.080 0.000 1.028 175 V CA -0.664 61.568 62.300 -0.115 0.000 0.860 175 V CB 1.813 33.546 31.823 -0.149 0.000 0.991 175 V HN 0.844 nan 8.190 nan 0.000 0.427 176 E N 3.789 123.946 120.200 -0.071 0.000 2.199 176 E HA 0.607 4.957 4.350 0.000 0.000 0.269 176 E C -1.184 175.405 176.600 -0.019 0.000 0.899 176 E CA -0.675 55.701 56.400 -0.040 0.000 0.772 176 E CB 2.476 32.156 29.700 -0.035 0.000 1.155 176 E HN 0.740 nan 8.360 nan 0.000 0.408 177 H N 3.048 122.043 119.070 -0.125 0.000 3.079 177 H HA 0.142 4.698 4.556 -0.000 0.000 0.356 177 H C -2.379 172.908 175.328 -0.068 0.000 1.221 177 H CA -1.798 54.167 56.048 -0.137 0.000 1.185 177 H CB 2.426 32.066 29.762 -0.203 0.000 1.882 177 H HN 0.303 nan 8.280 nan 0.000 0.543 178 P HA -0.091 nan 4.420 nan 0.000 0.236 178 P C 0.820 178.050 177.300 -0.117 0.000 1.172 178 P CA 0.885 63.808 63.100 -0.294 0.000 0.759 178 P CB 0.101 31.613 31.700 -0.313 0.000 0.843 179 S N -1.880 113.864 115.700 0.075 0.000 2.517 179 S HA 0.135 4.605 4.470 0.000 0.000 0.214 179 S C 0.819 175.513 174.600 0.155 0.000 0.991 179 S CA -0.341 57.996 58.200 0.228 0.000 0.906 179 S CB -0.538 62.926 63.200 0.440 0.000 0.789 179 S HN 0.023 nan 8.310 nan 0.000 0.513 180 L N 1.436 122.735 121.223 0.127 0.000 2.400 180 L HA 0.467 4.807 4.340 0.000 0.000 0.264 180 L C 1.723 178.613 176.870 0.033 0.000 1.061 180 L CA -0.302 54.579 54.840 0.068 0.000 0.799 180 L CB 1.414 43.505 42.059 0.053 0.000 1.240 180 L HN 0.267 nan 8.230 nan 0.000 0.461 181 T N -4.433 110.133 114.554 0.021 0.000 3.046 181 T HA 0.177 4.527 4.350 0.000 0.000 0.242 181 T C 0.188 174.889 174.700 0.001 0.000 1.018 181 T CA -0.064 62.043 62.100 0.010 0.000 1.131 181 T CB 0.266 69.140 68.868 0.011 0.000 0.904 181 T HN 0.455 nan 8.240 nan 0.000 0.459 182 D N 2.025 122.425 120.400 -0.001 0.000 2.433 182 D HA 0.510 5.150 4.640 0.000 0.000 0.236 182 D C -2.860 173.430 176.300 -0.017 0.000 1.026 182 D CA -1.829 52.164 54.000 -0.011 0.000 0.884 182 D CB 1.546 42.338 40.800 -0.013 0.000 1.384 182 D HN 0.057 nan 8.370 nan 0.000 0.477 183 P HA 0.039 nan 4.420 nan 0.000 0.269 183 P C -0.537 176.735 177.300 -0.045 0.000 1.211 183 P CA -0.176 62.901 63.100 -0.039 0.000 0.781 183 P CB 0.623 32.292 31.700 -0.050 0.000 0.877 184 V N 1.813 121.694 119.914 -0.055 0.000 2.513 184 V HA 0.556 4.676 4.120 0.000 0.000 0.299 184 V C 0.295 176.343 176.094 -0.077 0.000 1.035 184 V CA -0.232 62.035 62.300 -0.056 0.000 0.889 184 V CB 1.667 33.458 31.823 -0.053 0.000 0.988 184 V HN 0.770 nan 8.190 nan 0.000 0.440 185 T N 1.578 116.090 114.554 -0.070 0.000 2.900 185 T HA 0.857 5.207 4.350 0.000 0.000 0.295 185 T C -1.078 173.595 174.700 -0.045 0.000 1.044 185 T CA -0.753 61.298 62.100 -0.082 0.000 0.995 185 T CB 1.915 70.723 68.868 -0.101 0.000 1.072 185 T HN 0.358 nan 8.240 nan 0.000 0.473 186 V N 1.854 121.746 119.914 -0.037 0.000 2.733 186 V HA 0.489 4.610 4.120 0.000 0.000 0.306 186 V C -0.599 175.559 176.094 0.106 0.000 1.084 186 V CA -0.890 61.427 62.300 0.029 0.000 0.905 186 V CB 1.948 33.786 31.823 0.025 0.000 1.010 186 V HN 1.038 nan 8.190 nan 0.000 0.424 187 E N 2.303 122.597 120.200 0.157 0.000 2.222 187 E HA 0.624 4.974 4.350 0.000 0.000 0.267 187 E C -1.308 175.507 176.600 0.358 0.000 0.963 187 E CA -0.563 55.985 56.400 0.248 0.000 0.837 187 E CB 2.810 32.604 29.700 0.157 0.000 1.183 187 E HN 0.614 nan 8.360 nan 0.000 0.403 188 W N 0.000 121.434 121.300 0.223 0.000 2.388 188 W HA 0.000 4.660 4.660 0.001 0.000 0.303 188 W CA 0.000 57.459 57.345 0.190 0.000 1.226 188 W CB 0.000 29.582 29.460 0.203 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535