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 1uca_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDSFWFVQQW PPAVcSFQKS GScPGSGLRT FTIHGLWPQQ SGTSLTNcPG DATA SEQUENCE SPFDITKISH LQSQLNTLWP NVLRANNQQF WSHEWTKHGT cSESTFNQAA DATA SEQUENCE YFKLAVDMRN NYDIIGALRP HAAGPNGRTK SRQAIKGFLK AKFGKFPGLR DATA SEQUENCE cRTDPQTKVS YLVQVVAcFA QDGSTLIDcT RDTcGANFIF 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.739 175.800 -0.102 0.000 0.967 1 F CA 0.000 57.924 58.000 -0.127 0.000 1.383 1 F CB 0.000 38.858 39.000 -0.236 0.000 1.145 2 D N -0.130 120.281 120.400 0.019 0.000 2.469 2 D HA 0.419 5.058 4.640 -0.002 0.000 0.213 2 D C -0.017 176.344 176.300 0.101 0.000 1.135 2 D CA 0.603 54.598 54.000 -0.009 0.000 0.834 2 D CB 0.725 41.524 40.800 -0.002 0.000 1.009 2 D HN 0.879 nan 8.370 nan 0.000 0.507 3 S N -1.818 113.966 115.700 0.141 0.000 2.656 3 S HA 0.628 5.097 4.470 -0.002 0.000 0.265 3 S C -1.575 173.037 174.600 0.021 0.000 1.132 3 S CA -1.194 57.120 58.200 0.189 0.000 0.819 3 S CB 0.563 63.898 63.200 0.225 0.000 1.119 3 S HN -0.007 nan 8.310 nan 0.000 0.476 4 F N -0.241 119.895 119.950 0.311 0.000 2.576 4 F HA 0.708 5.234 4.527 -0.001 0.000 0.313 4 F C -1.262 174.795 175.800 0.428 0.000 1.078 4 F CA -0.446 57.712 58.000 0.264 0.000 0.921 4 F CB 1.646 40.722 39.000 0.127 0.000 1.232 4 F HN 0.600 nan 8.300 nan 0.000 0.459 5 W N 3.558 125.009 121.300 0.252 0.000 2.318 5 W HA 0.378 5.037 4.660 -0.001 0.000 0.315 5 W C -1.123 175.334 176.519 -0.103 0.000 1.033 5 W CA -1.482 55.890 57.345 0.045 0.000 1.275 5 W CB 1.179 30.631 29.460 -0.015 0.000 1.250 5 W HN 0.171 nan 8.180 nan 0.000 0.421 6 F N 5.524 125.408 119.950 -0.111 0.000 2.350 6 F HA 0.564 5.090 4.527 -0.002 0.000 0.365 6 F C -0.605 174.907 175.800 -0.480 0.000 1.122 6 F CA -1.324 56.476 58.000 -0.333 0.000 1.139 6 F CB 0.432 39.289 39.000 -0.237 0.000 1.220 6 F HN -0.092 nan 8.300 nan 0.000 0.499 7 V N 6.844 126.136 119.914 -1.037 0.000 2.370 7 V HA 0.368 4.487 4.120 -0.002 0.000 0.279 7 V C -0.261 175.315 176.094 -0.864 0.000 1.029 7 V CA -0.624 61.103 62.300 -0.955 0.000 0.870 7 V CB 1.175 32.325 31.823 -1.122 0.000 0.984 7 V HN 0.666 nan 8.190 nan 0.000 0.451 8 Q N 3.922 123.344 119.800 -0.630 0.000 2.306 8 Q HA 0.577 4.916 4.340 -0.002 0.000 0.265 8 Q C -0.658 175.399 176.000 0.095 0.000 1.022 8 Q CA -0.683 54.942 55.803 -0.297 0.000 0.853 8 Q CB 2.672 31.258 28.738 -0.254 0.000 1.327 8 Q HN 0.868 nan 8.270 nan 0.000 0.449 9 Q N 0.916 120.856 119.800 0.233 0.000 2.387 9 Q HA 0.370 4.709 4.340 -0.002 0.000 0.273 9 Q C -1.246 174.882 176.000 0.215 0.000 1.089 9 Q CA -0.839 55.117 55.803 0.254 0.000 0.824 9 Q CB 2.016 30.832 28.738 0.130 0.000 1.367 9 Q HN 0.743 nan 8.270 nan 0.000 0.443 10 W N 4.457 125.642 121.300 -0.190 0.000 2.317 10 W HA 0.259 4.917 4.660 -0.002 0.000 0.327 10 W C -2.447 173.966 176.519 -0.176 0.000 1.036 10 W CA -2.405 54.651 57.345 -0.482 0.000 1.419 10 W CB 1.211 30.421 29.460 -0.416 0.000 1.253 10 W HN 0.674 nan 8.180 nan 0.000 0.392 11 P HA -0.239 nan 4.420 nan 0.000 0.217 11 P C -1.495 175.545 177.300 -0.433 0.000 1.162 11 P CA 2.743 65.623 63.100 -0.367 0.000 0.901 11 P CB -0.751 30.749 31.700 -0.332 0.000 0.793 12 P HA -0.166 nan 4.420 nan 0.000 0.215 12 P C 1.462 178.589 177.300 -0.289 0.000 1.153 12 P CA 2.147 64.944 63.100 -0.506 0.000 0.853 12 P CB -0.656 30.655 31.700 -0.648 0.000 0.788 13 A N -0.717 121.973 122.820 -0.217 0.000 1.873 13 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 13 A C 2.327 180.009 177.584 0.163 0.000 1.186 13 A CA 1.662 53.750 52.037 0.084 0.000 0.616 13 A CB -1.682 17.572 19.000 0.423 0.000 0.823 13 A HN 0.002 nan 8.150 nan 0.000 0.442 14 V N -0.806 119.167 119.914 0.098 0.000 2.287 14 V HA -0.340 3.778 4.120 -0.002 0.000 0.248 14 V C 2.579 178.738 176.094 0.108 0.000 1.053 14 V CA 2.175 64.544 62.300 0.115 0.000 1.027 14 V CB -1.069 30.751 31.823 -0.006 0.000 0.646 14 V HN 0.692 nan 8.190 nan 0.000 0.447 15 c N 0.641 119.229 118.600 -0.020 0.000 2.448 15 c HA -0.060 4.509 4.570 -0.002 0.000 0.280 15 c C 3.164 177.214 174.090 -0.067 0.000 1.398 15 c CA 0.945 57.244 56.329 -0.050 0.000 1.774 15 c CB -1.216 41.230 42.510 -0.107 0.000 1.888 15 c HN 0.792 nan 8.230 nan 0.000 0.519 16 S N 0.320 115.946 115.700 -0.124 0.000 2.442 16 S HA -0.108 4.361 4.470 -0.002 0.000 0.236 16 S C 1.270 175.647 174.600 -0.372 0.000 1.007 16 S CA 1.278 59.299 58.200 -0.299 0.000 0.965 16 S CB -0.764 62.138 63.200 -0.497 0.000 0.773 16 S HN 0.586 nan 8.310 nan 0.000 0.504 17 F N 1.383 121.257 119.950 -0.125 0.000 2.780 17 F HA 0.316 4.842 4.527 -0.002 0.000 0.299 17 F C 1.212 176.973 175.800 -0.066 0.000 1.146 17 F CA 0.059 58.008 58.000 -0.086 0.000 1.428 17 F CB -0.017 38.948 39.000 -0.059 0.000 1.115 17 F HN 0.135 nan 8.300 nan 0.000 0.583 18 Q N 1.532 121.362 119.800 0.050 0.000 2.571 18 Q HA 0.113 4.451 4.340 -0.002 0.000 0.222 18 Q C 0.801 176.785 176.000 -0.027 0.000 1.167 18 Q CA -0.052 55.758 55.803 0.011 0.000 0.966 18 Q CB 0.755 29.485 28.738 -0.013 0.000 1.274 18 Q HN 0.218 nan 8.270 nan 0.000 0.552 19 K N -0.050 120.337 120.400 -0.022 0.000 2.525 19 K HA 0.052 4.371 4.320 -0.002 0.000 0.192 19 K C 0.565 177.147 176.600 -0.030 0.000 1.029 19 K CA 0.120 56.385 56.287 -0.037 0.000 1.029 19 K CB 0.541 33.024 32.500 -0.028 0.000 0.814 19 K HN 0.211 nan 8.250 nan 0.000 0.503 20 S N -0.677 115.008 115.700 -0.024 0.000 2.548 20 S HA 0.591 5.060 4.470 -0.002 0.000 0.276 20 S C -0.431 174.153 174.600 -0.028 0.000 1.129 20 S CA 0.217 58.403 58.200 -0.024 0.000 0.931 20 S CB 1.383 64.573 63.200 -0.017 0.000 1.068 20 S HN 0.545 nan 8.310 nan 0.000 0.480 21 G N 2.574 111.356 108.800 -0.030 0.000 2.757 21 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.638 21 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.638 21 G C -0.207 174.668 174.900 -0.041 0.000 1.344 21 G CA -0.329 44.751 45.100 -0.034 0.000 0.855 21 G HN 1.904 nan 8.290 nan 0.000 0.537 22 S N -1.978 113.696 115.700 -0.043 0.000 2.617 22 S HA 0.619 5.088 4.470 -0.002 0.000 0.269 22 S C 0.145 174.710 174.600 -0.059 0.000 1.292 22 S CA 0.127 58.298 58.200 -0.050 0.000 1.010 22 S CB 1.910 65.081 63.200 -0.047 0.000 0.944 22 S HN 2.152 nan 8.310 nan 0.000 0.536 23 c N 3.503 122.063 118.600 -0.066 0.000 3.102 23 c HA 0.472 5.041 4.570 -0.002 0.000 0.363 23 c C -2.046 171.993 174.090 -0.083 0.000 1.048 23 c CA -1.111 55.171 56.329 -0.079 0.000 1.330 23 c CB 0.335 42.798 42.510 -0.079 0.000 1.771 23 c HN 0.809 nan 8.230 nan 0.000 0.526 24 P HA -0.082 nan 4.420 nan 0.000 0.217 24 P C 1.555 178.802 177.300 -0.087 0.000 1.148 24 P CA 2.008 65.064 63.100 -0.073 0.000 0.834 24 P CB 0.182 31.843 31.700 -0.065 0.000 0.783 25 G N -0.972 107.765 108.800 -0.106 0.000 2.470 25 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.220 25 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.220 25 G C 1.574 176.368 174.900 -0.176 0.000 1.121 25 G CA 0.665 45.682 45.100 -0.137 0.000 0.766 25 G HN 0.212 nan 8.290 nan 0.000 0.553 26 S N 0.161 115.773 115.700 -0.147 0.000 2.440 26 S HA -0.032 4.437 4.470 -0.002 0.000 0.238 26 S C 2.107 176.614 174.600 -0.154 0.000 1.010 26 S CA 1.012 59.119 58.200 -0.155 0.000 0.972 26 S CB -0.073 63.057 63.200 -0.116 0.000 0.774 26 S HN 0.520 nan 8.310 nan 0.000 0.501 27 G N 0.192 108.915 108.800 -0.129 0.000 3.502 27 G HA2 0.433 4.392 3.960 -0.002 0.000 0.267 27 G HA3 0.433 4.392 3.960 -0.002 0.000 0.267 27 G C 0.016 174.847 174.900 -0.115 0.000 1.090 27 G CA -0.308 44.727 45.100 -0.108 0.000 0.795 27 G HN 0.288 nan 8.290 nan 0.000 0.535 28 L N 0.151 121.272 121.223 -0.170 0.000 2.325 28 L HA 0.593 4.932 4.340 -0.002 0.000 0.278 28 L C 0.514 177.221 176.870 -0.273 0.000 1.023 28 L CA -1.031 53.711 54.840 -0.163 0.000 0.811 28 L CB 1.918 43.893 42.059 -0.140 0.000 1.249 28 L HN -0.114 nan 8.230 nan 0.000 0.431 29 R N 0.838 121.249 120.500 -0.147 0.000 2.690 29 R HA 0.294 4.632 4.340 -0.002 0.000 0.419 29 R C -0.473 175.939 176.300 0.187 0.000 1.090 29 R CA -0.076 55.965 56.100 -0.098 0.000 1.064 29 R CB 0.981 31.296 30.300 0.024 0.000 1.391 29 R HN 0.642 nan 8.270 nan 0.000 0.586 30 T N -0.973 113.690 114.554 0.182 0.000 2.843 30 T HA 0.518 4.867 4.350 -0.002 0.000 0.302 30 T C -1.148 173.810 174.700 0.428 0.000 1.232 30 T CA -0.459 61.899 62.100 0.429 0.000 1.009 30 T CB 0.943 69.979 68.868 0.280 0.000 1.254 30 T HN -0.022 nan 8.240 nan 0.000 0.504 31 F N 2.771 122.994 119.950 0.454 0.000 2.443 31 F HA 0.452 4.978 4.527 -0.002 0.000 0.353 31 F C 1.514 177.430 175.800 0.194 0.000 1.101 31 F CA 0.247 58.461 58.000 0.356 0.000 1.226 31 F CB 1.217 40.363 39.000 0.242 0.000 1.140 31 F HN 0.610 nan 8.300 nan 0.000 0.557 32 T N 1.079 115.810 114.554 0.295 0.000 2.926 32 T HA 0.669 5.018 4.350 -0.002 0.000 0.289 32 T C -0.320 174.418 174.700 0.064 0.000 1.054 32 T CA -0.984 61.228 62.100 0.186 0.000 1.015 32 T CB 1.286 70.265 68.868 0.185 0.000 1.167 32 T HN 0.334 nan 8.240 nan 0.000 0.526 33 I N 1.653 122.177 120.570 -0.076 0.000 2.496 33 I HA 0.170 4.339 4.170 -0.002 0.000 0.285 33 I C 1.545 177.444 176.117 -0.363 0.000 1.080 33 I CA -0.314 60.714 61.300 -0.454 0.000 1.404 33 I CB 0.652 38.108 38.000 -0.905 0.000 1.403 33 I HN 0.880 nan 8.210 nan 0.000 0.539 34 H N 4.902 123.742 119.070 -0.385 0.000 2.379 34 H HA 0.337 4.892 4.556 -0.002 0.000 0.308 34 H C 0.750 176.063 175.328 -0.024 0.000 1.047 34 H CA 0.414 56.493 56.048 0.052 0.000 1.371 34 H CB 0.820 30.630 29.762 0.080 0.000 1.449 34 H HN 0.697 nan 8.280 nan 0.000 0.564 35 G N 0.263 108.874 108.800 -0.314 0.000 2.451 35 G HA2 0.352 4.311 3.960 -0.002 0.000 0.292 35 G HA3 0.352 4.311 3.960 -0.002 0.000 0.292 35 G C -2.370 172.216 174.900 -0.524 0.000 1.427 35 G CA -0.679 44.295 45.100 -0.210 0.000 0.792 35 G HN 0.210 nan 8.290 nan 0.000 0.498 36 L N 0.734 121.883 121.223 -0.124 0.000 2.345 36 L HA 0.775 5.114 4.340 -0.002 0.000 0.274 36 L C -1.495 175.577 176.870 0.336 0.000 0.999 36 L CA -1.294 53.511 54.840 -0.059 0.000 0.849 36 L CB 0.593 42.469 42.059 -0.305 0.000 1.220 36 L HN 0.500 nan 8.230 nan 0.000 0.422 37 W N 6.352 127.696 121.300 0.073 0.000 2.294 37 W HA 0.488 5.147 4.660 -0.002 0.000 0.314 37 W C -2.357 174.194 176.519 0.054 0.000 1.044 37 W CA -3.309 54.019 57.345 -0.027 0.000 1.284 37 W CB 0.589 29.891 29.460 -0.265 0.000 1.231 37 W HN 0.407 nan 8.180 nan 0.000 0.419 38 P HA 0.023 nan 4.420 nan 0.000 0.268 38 P C -0.026 177.195 177.300 -0.132 0.000 1.205 38 P CA 0.410 63.352 63.100 -0.263 0.000 0.771 38 P CB 0.873 32.329 31.700 -0.407 0.000 0.858 39 Q N 1.862 121.574 119.800 -0.147 0.000 2.399 39 Q HA 0.580 4.918 4.340 -0.002 0.000 0.276 39 Q C -0.890 175.086 176.000 -0.040 0.000 1.098 39 Q CA -0.678 55.052 55.803 -0.122 0.000 0.827 39 Q CB 2.461 31.112 28.738 -0.144 0.000 1.386 39 Q HN 0.259 nan 8.270 nan 0.000 0.443 40 Q N -0.291 119.475 119.800 -0.056 0.000 2.296 40 Q HA 0.301 4.639 4.340 -0.002 0.000 0.254 40 Q C -1.213 174.765 176.000 -0.036 0.000 0.936 40 Q CA -0.077 55.710 55.803 -0.026 0.000 0.834 40 Q CB 1.082 29.808 28.738 -0.020 0.000 1.340 40 Q HN 0.668 nan 8.270 nan 0.000 0.428 41 S N 3.086 118.776 115.700 -0.017 0.000 3.641 41 S HA -0.128 4.341 4.470 -0.002 0.000 0.346 41 S C 0.868 175.459 174.600 -0.015 0.000 1.074 41 S CA 1.579 59.772 58.200 -0.011 0.000 1.026 41 S CB -1.778 61.411 63.200 -0.017 0.000 0.908 41 S HN 1.889 nan 8.310 nan 0.000 0.479 42 G N -0.939 107.853 108.800 -0.015 0.000 2.159 42 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.256 42 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.256 42 G C 0.056 174.903 174.900 -0.088 0.000 0.977 42 G CA 0.716 45.807 45.100 -0.015 0.000 0.652 42 G HN 1.306 nan 8.290 nan 0.000 0.531 43 T N -0.508 113.967 114.554 -0.132 0.000 2.903 43 T HA 0.633 4.982 4.350 -0.002 0.000 0.299 43 T C 0.123 174.685 174.700 -0.229 0.000 1.093 43 T CA 0.533 62.524 62.100 -0.181 0.000 1.002 43 T CB 1.549 70.348 68.868 -0.115 0.000 1.127 43 T HN 0.412 nan 8.240 nan 0.000 0.488 44 S N 3.008 118.546 115.700 -0.269 0.000 2.528 44 S HA 0.435 4.904 4.470 -0.002 0.000 0.277 44 S C -0.060 174.448 174.600 -0.154 0.000 1.297 44 S CA -0.574 57.487 58.200 -0.230 0.000 1.052 44 S CB 0.036 63.085 63.200 -0.252 0.000 0.917 44 S HN 0.510 nan 8.310 nan 0.000 0.492 45 L N 4.176 125.332 121.223 -0.112 0.000 2.290 45 L HA 0.424 4.763 4.340 -0.002 0.000 0.284 45 L C 0.744 177.529 176.870 -0.141 0.000 1.078 45 L CA -0.317 54.459 54.840 -0.107 0.000 0.815 45 L CB 0.609 42.624 42.059 -0.074 0.000 1.162 45 L HN 0.705 nan 8.230 nan 0.000 0.435 46 T N -1.087 113.352 114.554 -0.193 0.000 2.901 46 T HA 0.365 4.713 4.350 -0.002 0.000 0.293 46 T C 0.059 174.603 174.700 -0.260 0.000 1.084 46 T CA -0.934 60.986 62.100 -0.300 0.000 1.008 46 T CB 1.636 70.278 68.868 -0.377 0.000 1.170 46 T HN 0.571 nan 8.240 nan 0.000 0.509 47 N N -0.560 117.951 118.700 -0.314 0.000 2.725 47 N HA -0.151 4.588 4.740 -0.002 0.000 0.251 47 N C -0.350 175.046 175.510 -0.190 0.000 1.031 47 N CA 0.468 53.370 53.050 -0.246 0.000 0.720 47 N CB -2.049 36.321 38.487 -0.196 0.000 0.930 47 N HN 0.776 nan 8.380 nan 0.000 0.543 48 c N 0.730 119.206 118.600 -0.207 0.000 2.536 48 c HA 0.298 4.867 4.570 -0.002 0.000 0.396 48 c C -1.345 172.662 174.090 -0.139 0.000 1.279 48 c CA -1.016 55.221 56.329 -0.154 0.000 2.148 48 c CB 0.453 42.872 42.510 -0.151 0.000 2.584 48 c HN 0.270 nan 8.230 nan 0.000 0.579 49 P HA 0.414 nan 4.420 nan 0.000 0.267 49 P C 0.214 177.486 177.300 -0.048 0.000 1.205 49 P CA 0.949 64.015 63.100 -0.057 0.000 0.765 49 P CB 0.497 32.178 31.700 -0.032 0.000 0.828 50 G N 0.912 109.697 108.800 -0.024 0.000 2.561 50 G HA2 0.371 4.329 3.960 -0.002 0.000 0.310 50 G HA3 0.371 4.329 3.960 -0.002 0.000 0.310 50 G C -1.105 173.869 174.900 0.123 0.000 1.292 50 G CA -0.501 44.616 45.100 0.028 0.000 0.811 50 G HN 0.295 nan 8.290 nan 0.000 0.482 51 S N 1.582 117.429 115.700 0.245 0.000 2.562 51 S HA 0.444 4.913 4.470 -0.002 0.000 0.281 51 S C -2.202 172.649 174.600 0.418 0.000 1.333 51 S CA -0.336 58.038 58.200 0.291 0.000 1.052 51 S CB 1.114 64.488 63.200 0.289 0.000 0.884 51 S HN 0.389 nan 8.310 nan 0.000 0.506 52 P HA 0.168 nan 4.420 nan 0.000 0.272 52 P C -0.376 177.114 177.300 0.317 0.000 1.223 52 P CA -0.538 62.738 63.100 0.294 0.000 0.784 52 P CB 0.317 32.117 31.700 0.166 0.000 0.923 53 F N 2.341 122.430 119.950 0.231 0.000 2.578 53 F HA 0.171 4.697 4.527 -0.002 0.000 0.376 53 F C 0.293 176.069 175.800 -0.041 0.000 1.085 53 F CA 0.369 58.392 58.000 0.039 0.000 1.260 53 F CB 0.076 39.179 39.000 0.171 0.000 1.095 53 F HN 0.147 nan 8.300 nan 0.000 0.573 54 D N 6.279 126.149 120.400 -0.883 0.000 2.473 54 D HA 0.125 4.764 4.640 -0.002 0.000 0.253 54 D C 0.655 176.407 176.300 -0.914 0.000 1.233 54 D CA -0.416 53.190 54.000 -0.657 0.000 0.908 54 D CB 0.942 41.525 40.800 -0.360 0.000 1.170 54 D HN 0.541 nan 8.370 nan 0.000 0.558 55 I N 3.291 123.409 120.570 -0.753 0.000 2.423 55 I HA -0.203 3.966 4.170 -0.002 0.000 0.254 55 I C 2.177 178.108 176.117 -0.311 0.000 1.151 55 I CA 2.034 63.032 61.300 -0.503 0.000 1.421 55 I CB -0.211 37.709 38.000 -0.134 0.000 1.079 55 I HN 0.602 nan 8.210 nan 0.000 0.431 56 T N -2.521 111.887 114.554 -0.243 0.000 2.962 56 T HA -0.179 4.169 4.350 -0.002 0.000 0.270 56 T C 1.842 176.459 174.700 -0.139 0.000 1.088 56 T CA 1.174 63.186 62.100 -0.148 0.000 1.127 56 T CB -0.516 68.285 68.868 -0.111 0.000 0.883 56 T HN 0.380 nan 8.240 nan 0.000 0.493 57 K N 1.131 121.402 120.400 -0.216 0.000 2.365 57 K HA 0.195 4.514 4.320 -0.002 0.000 0.199 57 K C 1.611 178.167 176.600 -0.072 0.000 1.045 57 K CA 1.043 57.238 56.287 -0.154 0.000 0.962 57 K CB -0.184 32.180 32.500 -0.228 0.000 0.759 57 K HN 0.692 nan 8.250 nan 0.000 0.469 58 I N -2.551 117.902 120.570 -0.195 0.000 3.817 58 I HA 0.146 4.315 4.170 -0.002 0.000 0.325 58 I C 1.364 177.323 176.117 -0.263 0.000 1.550 58 I CA -0.282 60.850 61.300 -0.280 0.000 1.100 58 I CB 0.659 38.340 38.000 -0.531 0.000 1.216 58 I HN -0.135 nan 8.210 nan 0.000 0.481 59 S N 1.471 117.136 115.700 -0.058 0.000 2.400 59 S HA -0.272 4.196 4.470 -0.002 0.000 0.232 59 S C 2.002 176.599 174.600 -0.004 0.000 1.025 59 S CA 1.686 59.869 58.200 -0.028 0.000 0.993 59 S CB -0.996 62.211 63.200 0.011 0.000 0.808 59 S HN 0.777 nan 8.310 nan 0.000 0.478 60 H N 1.197 120.220 119.070 -0.077 0.000 2.546 60 H HA 0.237 4.791 4.556 -0.002 0.000 0.277 60 H C 1.462 176.757 175.328 -0.054 0.000 1.004 60 H CA 0.645 56.661 56.048 -0.053 0.000 1.231 60 H CB -0.499 29.237 29.762 -0.044 0.000 1.382 60 H HN 0.462 nan 8.280 nan 0.000 0.580 61 L N 1.410 122.339 121.223 -0.491 0.000 2.693 61 L HA 0.052 4.391 4.340 -0.002 0.000 0.235 61 L C 2.473 179.192 176.870 -0.251 0.000 1.127 61 L CA 0.070 54.681 54.840 -0.382 0.000 0.914 61 L CB 0.084 41.844 42.059 -0.499 0.000 1.193 61 L HN 0.199 nan 8.230 nan 0.000 0.502 62 Q N -0.223 119.470 119.800 -0.178 0.000 2.152 62 Q HA -0.255 4.083 4.340 -0.002 0.000 0.206 62 Q C 2.151 178.158 176.000 0.013 0.000 0.985 62 Q CA 2.120 57.879 55.803 -0.073 0.000 0.863 62 Q CB -0.455 28.294 28.738 0.019 0.000 0.904 62 Q HN 0.342 nan 8.270 nan 0.000 0.422 63 S N 0.638 116.344 115.700 0.010 0.000 2.348 63 S HA -0.203 4.266 4.470 -0.002 0.000 0.221 63 S C 2.023 176.657 174.600 0.058 0.000 1.033 63 S CA 1.560 59.788 58.200 0.047 0.000 1.010 63 S CB -0.137 63.084 63.200 0.036 0.000 0.891 63 S HN 0.576 nan 8.310 nan 0.000 0.442 64 Q N 0.328 120.140 119.800 0.020 0.000 2.084 64 Q HA -0.004 4.335 4.340 -0.002 0.000 0.202 64 Q C 2.314 178.360 176.000 0.077 0.000 0.978 64 Q CA 1.491 57.319 55.803 0.040 0.000 0.844 64 Q CB -0.302 28.438 28.738 0.004 0.000 0.898 64 Q HN 0.505 nan 8.270 nan 0.000 0.426 65 L N 0.685 121.903 121.223 -0.008 0.000 2.093 65 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 65 L C 1.973 179.061 176.870 0.362 0.000 1.085 65 L CA 0.667 55.496 54.840 -0.019 0.000 0.755 65 L CB -0.404 41.202 42.059 -0.755 0.000 0.904 65 L HN 0.295 nan 8.230 nan 0.000 0.435 66 N N -0.756 118.164 118.700 0.367 0.000 2.309 66 N HA -0.108 4.630 4.740 -0.002 0.000 0.182 66 N C 1.714 177.408 175.510 0.307 0.000 1.018 66 N CA 1.554 54.861 53.050 0.427 0.000 0.876 66 N CB 0.013 38.679 38.487 0.298 0.000 0.972 66 N HN 0.325 nan 8.380 nan 0.000 0.434 67 T N 0.882 115.580 114.554 0.240 0.000 2.901 67 T HA 0.176 4.525 4.350 -0.002 0.000 0.252 67 T C 2.029 176.864 174.700 0.225 0.000 1.035 67 T CA 0.390 62.606 62.100 0.194 0.000 1.142 67 T CB 0.200 69.153 68.868 0.141 0.000 0.869 67 T HN 0.086 nan 8.240 nan 0.000 0.442 68 L N -1.222 120.152 121.223 0.251 0.000 2.477 68 L HA 0.251 4.589 4.340 -0.002 0.000 0.220 68 L C 0.979 178.068 176.870 0.365 0.000 1.106 68 L CA 0.249 55.244 54.840 0.257 0.000 0.851 68 L CB 0.248 42.426 42.059 0.199 0.000 0.994 68 L HN 0.315 nan 8.230 nan 0.000 0.462 69 W N 3.027 124.500 121.300 0.289 0.000 1.505 69 W HA 0.340 4.999 4.660 -0.002 0.000 0.300 69 W C -2.625 174.268 176.519 0.624 0.000 0.826 69 W CA -2.661 54.942 57.345 0.429 0.000 2.485 69 W CB 0.379 30.063 29.460 0.373 0.000 2.163 69 W HN -0.119 nan 8.180 nan 0.000 0.518 70 P HA 0.033 nan 4.420 nan 0.000 0.276 70 P C -0.100 177.476 177.300 0.459 0.000 1.244 70 P CA -0.246 63.138 63.100 0.473 0.000 0.801 70 P CB 1.133 32.994 31.700 0.269 0.000 1.006 71 N N 1.308 120.133 118.700 0.209 0.000 2.411 71 N HA 0.056 4.794 4.740 -0.002 0.000 0.259 71 N C 0.997 176.438 175.510 -0.115 0.000 1.103 71 N CA -0.157 52.844 53.050 -0.082 0.000 0.954 71 N CB 0.401 38.776 38.487 -0.186 0.000 1.085 71 N HN 0.166 nan 8.380 nan 0.000 0.485 72 V N 2.690 122.503 119.914 -0.169 0.000 3.406 72 V HA 0.081 4.200 4.120 -0.002 0.000 0.263 72 V C 1.590 177.589 176.094 -0.159 0.000 1.172 72 V CA 0.852 63.076 62.300 -0.127 0.000 1.140 72 V CB -0.434 31.325 31.823 -0.107 0.000 0.784 72 V HN 0.529 nan 8.190 nan 0.000 0.467 73 L N -0.382 120.708 121.223 -0.220 0.000 2.298 73 L HA 0.364 4.703 4.340 -0.002 0.000 0.209 73 L C 1.272 178.052 176.870 -0.150 0.000 1.084 73 L CA 0.610 55.341 54.840 -0.181 0.000 0.816 73 L CB 0.051 41.983 42.059 -0.212 0.000 0.967 73 L HN 0.287 nan 8.230 nan 0.000 0.460 74 R N -1.045 119.355 120.500 -0.166 0.000 2.739 74 R HA 0.518 4.857 4.340 -0.002 0.000 0.271 74 R C -0.697 175.532 176.300 -0.118 0.000 1.010 74 R CA -0.522 55.501 56.100 -0.128 0.000 0.897 74 R CB 1.475 31.697 30.300 -0.130 0.000 1.236 74 R HN -0.129 nan 8.270 nan 0.000 0.466 75 A N 2.144 124.909 122.820 -0.092 0.000 3.077 75 A HA 0.164 4.483 4.320 -0.002 0.000 0.255 75 A C -0.185 177.342 177.584 -0.094 0.000 1.728 75 A CA 0.113 52.101 52.037 -0.081 0.000 1.383 75 A CB -0.735 18.229 19.000 -0.059 0.000 1.097 75 A HN 0.493 nan 8.150 nan 0.000 0.634 76 N N 0.811 119.435 118.700 -0.127 0.000 2.732 76 N HA 0.084 4.823 4.740 -0.002 0.000 0.247 76 N C -0.286 175.077 175.510 -0.244 0.000 1.305 76 N CA -0.368 52.588 53.050 -0.157 0.000 0.762 76 N CB 0.638 39.050 38.487 -0.125 0.000 1.361 76 N HN 0.275 nan 8.380 nan 0.000 0.545 77 N N 1.301 119.787 118.700 -0.357 0.000 2.106 77 N HA -0.091 4.647 4.740 -0.002 0.000 0.188 77 N C 1.224 175.967 175.510 -1.278 0.000 1.029 77 N CA 1.277 53.907 53.050 -0.699 0.000 0.848 77 N CB 0.149 38.207 38.487 -0.714 0.000 1.007 77 N HN 0.622 nan 8.380 nan 0.000 0.423 78 Q N 0.650 119.861 119.800 -0.982 0.000 2.135 78 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 78 Q C 2.034 177.802 176.000 -0.387 0.000 0.981 78 Q CA 1.164 56.572 55.803 -0.659 0.000 0.856 78 Q CB -0.154 28.468 28.738 -0.193 0.000 0.902 78 Q HN 0.507 nan 8.270 nan 0.000 0.425 79 Q N -0.162 119.480 119.800 -0.263 0.000 2.124 79 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 79 Q C 1.802 177.790 176.000 -0.020 0.000 0.977 79 Q CA 1.086 56.821 55.803 -0.114 0.000 0.850 79 Q CB -0.055 28.639 28.738 -0.073 0.000 0.901 79 Q HN 0.322 nan 8.270 nan 0.000 0.429 80 F N -0.141 119.646 119.950 -0.273 0.000 2.146 80 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 80 F C 1.398 177.210 175.800 0.020 0.000 1.096 80 F CA 0.892 58.831 58.000 -0.101 0.000 1.275 80 F CB -0.498 38.433 39.000 -0.116 0.000 1.008 80 F HN 0.226 nan 8.300 nan 0.000 0.480 81 W N -0.171 120.965 121.300 -0.273 0.000 2.381 81 W HA -0.075 4.584 4.660 -0.002 0.000 0.301 81 W C 2.929 179.132 176.519 -0.526 0.000 1.205 81 W CA 1.187 58.230 57.345 -0.503 0.000 1.285 81 W CB -1.901 27.226 29.460 -0.554 0.000 1.133 81 W HN 0.100 nan 8.180 nan 0.000 0.521 82 S N -0.902 114.413 115.700 -0.642 0.000 2.368 82 S HA -0.227 4.242 4.470 -0.002 0.000 0.225 82 S C 1.973 176.525 174.600 -0.080 0.000 1.030 82 S CA 1.696 59.423 58.200 -0.788 0.000 0.999 82 S CB -0.713 62.186 63.200 -0.503 0.000 0.844 82 S HN 0.300 nan 8.310 nan 0.000 0.459 83 H N 0.585 119.640 119.070 -0.025 0.000 2.353 83 H HA -0.000 4.555 4.556 -0.002 0.000 0.300 83 H C 1.925 177.339 175.328 0.143 0.000 1.090 83 H CA 1.721 57.824 56.048 0.091 0.000 1.327 83 H CB -0.148 29.723 29.762 0.181 0.000 1.383 83 H HN 0.393 nan 8.280 nan 0.000 0.508 84 E N 0.315 120.680 120.200 0.275 0.000 2.106 84 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 84 E C 2.242 179.006 176.600 0.272 0.000 0.984 84 E CA 0.418 57.034 56.400 0.361 0.000 0.806 84 E CB -0.583 29.406 29.700 0.482 0.000 0.750 84 E HN 0.654 nan 8.360 nan 0.000 0.458 85 W N 1.810 123.181 121.300 0.118 0.000 2.379 85 W HA -0.165 4.494 4.660 -0.001 0.000 0.307 85 W C 1.599 178.100 176.519 -0.029 0.000 1.200 85 W CA 1.875 59.265 57.345 0.076 0.000 1.297 85 W CB -0.240 29.430 29.460 0.350 0.000 1.140 85 W HN 0.007 nan 8.180 nan 0.000 0.507 86 T N 0.840 115.309 114.554 -0.142 0.000 2.821 86 T HA -0.234 4.115 4.350 -0.002 0.000 0.267 86 T C 1.831 176.295 174.700 -0.393 0.000 1.046 86 T CA 1.929 63.866 62.100 -0.271 0.000 1.139 86 T CB -0.302 68.519 68.868 -0.078 0.000 0.871 86 T HN 0.164 nan 8.240 nan 0.000 0.454 87 K N -0.633 119.501 120.400 -0.444 0.000 2.186 87 K HA -0.039 4.280 4.320 -0.002 0.000 0.202 87 K C 1.868 178.036 176.600 -0.720 0.000 1.052 87 K CA 0.891 56.810 56.287 -0.613 0.000 0.965 87 K CB 0.182 32.195 32.500 -0.812 0.000 0.746 87 K HN 0.421 nan 8.250 nan 0.000 0.457 88 H N -2.170 116.722 119.070 -0.296 0.000 2.381 88 H HA 0.151 4.706 4.556 -0.002 0.000 0.252 88 H C 1.923 177.016 175.328 -0.391 0.000 0.920 88 H CA 0.757 56.666 56.048 -0.231 0.000 1.100 88 H CB -0.062 29.718 29.762 0.031 0.000 1.435 88 H HN 0.289 nan 8.280 nan 0.000 0.454 89 G N 1.346 109.819 108.800 -0.546 0.000 2.442 89 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.219 89 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.219 89 G C 1.820 175.883 174.900 -1.395 0.000 1.141 89 G CA 2.098 46.391 45.100 -1.345 0.000 0.763 89 G HN 0.511 nan 8.290 nan 0.000 0.554 90 T N -1.600 112.126 114.554 -1.380 0.000 2.881 90 T HA -0.173 4.176 4.350 -0.002 0.000 0.270 90 T C 2.146 176.588 174.700 -0.430 0.000 1.068 90 T CA 1.334 62.892 62.100 -0.903 0.000 1.131 90 T CB -0.810 67.674 68.868 -0.639 0.000 0.871 90 T HN 0.232 nan 8.240 nan 0.000 0.479 91 c N 2.338 120.717 118.600 -0.368 0.000 2.491 91 c HA 0.195 4.764 4.570 -0.002 0.000 0.277 91 c C 2.606 176.628 174.090 -0.113 0.000 1.455 91 c CA 0.557 56.774 56.329 -0.187 0.000 1.758 91 c CB -1.473 40.939 42.510 -0.164 0.000 1.745 91 c HN 0.801 nan 8.230 nan 0.000 0.558 92 S N -0.824 114.774 115.700 -0.170 0.000 2.730 92 S HA 0.096 4.565 4.470 -0.002 0.000 0.244 92 S C 0.977 175.712 174.600 0.226 0.000 1.022 92 S CA -0.088 58.059 58.200 -0.089 0.000 1.014 92 S CB -0.504 62.448 63.200 -0.413 0.000 0.963 92 S HN 0.651 nan 8.310 nan 0.000 0.540 93 E N 2.488 122.762 120.200 0.123 0.000 2.338 93 E HA -0.145 4.204 4.350 -0.002 0.000 0.197 93 E C 1.745 178.481 176.600 0.227 0.000 1.007 93 E CA 1.319 57.859 56.400 0.233 0.000 0.849 93 E CB -0.191 29.620 29.700 0.185 0.000 0.774 93 E HN 0.744 nan 8.360 nan 0.000 0.506 94 S N -0.767 115.063 115.700 0.216 0.000 2.442 94 S HA -0.147 4.322 4.470 -0.002 0.000 0.236 94 S C 1.932 176.622 174.600 0.149 0.000 1.007 94 S CA 1.484 59.784 58.200 0.167 0.000 0.965 94 S CB -0.217 63.077 63.200 0.157 0.000 0.773 94 S HN 0.409 nan 8.310 nan 0.000 0.504 95 T N -3.179 111.503 114.554 0.212 0.000 2.964 95 T HA 0.423 4.772 4.350 -0.002 0.000 0.250 95 T C -0.082 174.489 174.700 -0.215 0.000 0.982 95 T CA -0.461 61.639 62.100 -0.001 0.000 0.959 95 T CB -0.181 68.699 68.868 0.019 0.000 1.141 95 T HN 0.258 nan 8.240 nan 0.000 0.494 96 F N 3.983 124.095 119.950 0.270 0.000 2.445 96 F HA 0.529 5.055 4.527 -0.002 0.000 0.348 96 F C 0.191 176.162 175.800 0.285 0.000 1.125 96 F CA -1.555 56.599 58.000 0.257 0.000 0.983 96 F CB 1.076 40.251 39.000 0.291 0.000 1.198 96 F HN 0.150 nan 8.300 nan 0.000 0.436 97 N N 1.287 120.199 118.700 0.354 0.000 2.317 97 N HA 0.019 4.758 4.740 -0.002 0.000 0.245 97 N C 0.978 176.656 175.510 0.279 0.000 1.294 97 N CA -0.406 52.817 53.050 0.289 0.000 0.924 97 N CB 0.474 39.054 38.487 0.154 0.000 1.186 97 N HN 0.714 nan 8.380 nan 0.000 0.495 98 Q N -0.474 119.325 119.800 -0.001 0.000 2.112 98 Q HA -0.268 4.071 4.340 -0.002 0.000 0.206 98 Q C 1.743 177.813 176.000 0.117 0.000 0.987 98 Q CA 2.268 57.876 55.803 -0.324 0.000 0.858 98 Q CB -0.451 27.819 28.738 -0.780 0.000 0.905 98 Q HN 0.797 nan 8.270 nan 0.000 0.420 99 A N 0.486 123.359 122.820 0.088 0.000 1.902 99 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 99 A C 2.239 179.956 177.584 0.221 0.000 1.181 99 A CA 1.718 53.849 52.037 0.156 0.000 0.623 99 A CB -0.890 18.192 19.000 0.137 0.000 0.818 99 A HN 0.549 nan 8.150 nan 0.000 0.443 100 A N -1.685 121.279 122.820 0.240 0.000 1.930 100 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 100 A C 2.114 179.841 177.584 0.237 0.000 1.175 100 A CA 1.588 53.783 52.037 0.263 0.000 0.627 100 A CB -0.747 18.466 19.000 0.355 0.000 0.815 100 A HN 0.735 nan 8.150 nan 0.000 0.443 101 Y N -0.656 119.740 120.300 0.160 0.000 2.145 101 Y HA -0.194 4.355 4.550 -0.002 0.000 0.286 101 Y C 1.877 177.712 175.900 -0.109 0.000 1.145 101 Y CA 1.963 60.062 58.100 -0.002 0.000 1.148 101 Y CB -0.459 38.121 38.460 0.200 0.000 0.981 101 Y HN 0.267 nan 8.280 nan 0.000 0.507 102 F N 0.420 120.411 119.950 0.068 0.000 2.259 102 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 102 F C 2.363 178.092 175.800 -0.118 0.000 1.088 102 F CA 1.588 59.559 58.000 -0.048 0.000 1.358 102 F CB -0.392 38.562 39.000 -0.077 0.000 1.040 102 F HN -0.005 nan 8.300 nan 0.000 0.505 103 K N 0.802 121.237 120.400 0.058 0.000 2.097 103 K HA -0.157 4.161 4.320 -0.002 0.000 0.205 103 K C 1.897 178.412 176.600 -0.143 0.000 1.050 103 K CA 1.157 57.432 56.287 -0.020 0.000 0.938 103 K CB -0.756 31.766 32.500 0.037 0.000 0.718 103 K HN 0.171 nan 8.250 nan 0.000 0.442 104 L N 0.585 121.661 121.223 -0.245 0.000 2.017 104 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 104 L C 2.161 178.678 176.870 -0.588 0.000 1.073 104 L CA 2.240 56.809 54.840 -0.452 0.000 0.745 104 L CB -1.148 40.518 42.059 -0.655 0.000 0.894 104 L HN 0.263 nan 8.230 nan 0.000 0.432 105 A N -1.390 121.093 122.820 -0.561 0.000 1.902 105 A HA -0.149 4.169 4.320 -0.002 0.000 0.217 105 A C 2.278 179.639 177.584 -0.372 0.000 1.181 105 A CA 1.966 53.672 52.037 -0.551 0.000 0.623 105 A CB -1.056 17.723 19.000 -0.367 0.000 0.818 105 A HN 0.305 nan 8.150 nan 0.000 0.443 106 V N 0.592 120.398 119.914 -0.180 0.000 2.295 106 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 106 V C 2.182 178.186 176.094 -0.150 0.000 1.049 106 V CA 2.314 64.562 62.300 -0.087 0.000 1.024 106 V CB -0.801 31.004 31.823 -0.030 0.000 0.648 106 V HN 0.495 nan 8.190 nan 0.000 0.447 107 D N -0.388 119.886 120.400 -0.211 0.000 2.144 107 D HA -0.164 4.475 4.640 -0.002 0.000 0.199 107 D C 2.180 178.310 176.300 -0.282 0.000 0.984 107 D CA 1.408 55.288 54.000 -0.200 0.000 0.834 107 D CB -0.249 40.432 40.800 -0.200 0.000 0.955 107 D HN 0.364 nan 8.370 nan 0.000 0.465 108 M N -0.066 119.207 119.600 -0.546 0.000 2.117 108 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 108 M C 2.211 178.262 176.300 -0.416 0.000 1.065 108 M CA 1.088 55.931 55.300 -0.761 0.000 1.114 108 M CB -0.026 31.525 32.600 -1.749 0.000 1.361 108 M HN -0.127 nan 8.290 nan 0.000 0.408 109 R N 1.073 121.427 120.500 -0.242 0.000 2.081 109 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 109 R C 1.557 177.920 176.300 0.104 0.000 1.131 109 R CA 1.681 57.873 56.100 0.153 0.000 0.960 109 R CB -0.694 29.723 30.300 0.195 0.000 0.856 109 R HN 0.342 nan 8.270 nan 0.000 0.436 110 N N 0.533 119.252 118.700 0.031 0.000 2.381 110 N HA -0.082 4.657 4.740 -0.002 0.000 0.182 110 N C 0.383 175.933 175.510 0.065 0.000 1.025 110 N CA 0.934 54.014 53.050 0.050 0.000 0.888 110 N CB -0.115 38.385 38.487 0.022 0.000 0.965 110 N HN 0.343 nan 8.380 nan 0.000 0.438 111 N N -0.705 118.027 118.700 0.055 0.000 2.236 111 N HA -0.034 4.704 4.740 -0.002 0.000 0.196 111 N C -0.627 174.974 175.510 0.152 0.000 1.114 111 N CA 0.066 53.176 53.050 0.100 0.000 0.859 111 N CB 0.514 39.043 38.487 0.070 0.000 0.982 111 N HN 0.208 nan 8.380 nan 0.000 0.493 112 Y N 1.416 121.692 120.300 -0.040 0.000 2.658 112 Y HA 0.153 4.702 4.550 -0.002 0.000 0.362 112 Y C -0.783 175.081 175.900 -0.059 0.000 1.017 112 Y CA -1.157 56.782 58.100 -0.267 0.000 1.134 112 Y CB 0.141 38.411 38.460 -0.316 0.000 1.144 112 Y HN -0.195 nan 8.280 nan 0.000 0.655 113 D N 3.523 123.996 120.400 0.120 0.000 2.422 113 D HA 0.140 4.779 4.640 -0.002 0.000 0.227 113 D C 1.030 177.401 176.300 0.119 0.000 1.190 113 D CA 0.272 54.357 54.000 0.142 0.000 0.905 113 D CB 0.408 41.292 40.800 0.140 0.000 1.034 113 D HN 0.612 nan 8.370 nan 0.000 0.507 114 I N 3.349 123.930 120.570 0.019 0.000 2.142 114 I HA -0.257 3.912 4.170 -0.002 0.000 0.240 114 I C 1.940 178.078 176.117 0.035 0.000 1.078 114 I CA 0.500 61.757 61.300 -0.071 0.000 1.343 114 I CB -0.111 37.594 38.000 -0.491 0.000 1.046 114 I HN 0.486 nan 8.210 nan 0.000 0.405 115 I N 1.073 121.720 120.570 0.128 0.000 2.286 115 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 115 I C 2.701 178.860 176.117 0.069 0.000 1.115 115 I CA 1.786 63.178 61.300 0.153 0.000 1.392 115 I CB -2.072 36.053 38.000 0.208 0.000 1.065 115 I HN 0.269 nan 8.210 nan 0.000 0.418 116 G N 0.530 109.366 108.800 0.061 0.000 2.448 116 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.219 116 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.219 116 G C 1.754 176.619 174.900 -0.059 0.000 1.127 116 G CA 0.843 45.945 45.100 0.004 0.000 0.766 116 G HN 0.501 nan 8.290 nan 0.000 0.552 117 A N -0.234 122.562 122.820 -0.040 0.000 2.072 117 A HA 0.403 4.721 4.320 -0.002 0.000 0.216 117 A C 2.242 179.791 177.584 -0.058 0.000 1.156 117 A CA 0.553 52.530 52.037 -0.100 0.000 0.701 117 A CB -0.065 18.863 19.000 -0.119 0.000 0.816 117 A HN 0.351 nan 8.150 nan 0.000 0.458 118 L N -1.964 119.241 121.223 -0.030 0.000 2.316 118 L HA 0.118 4.456 4.340 -0.002 0.000 0.207 118 L C 2.513 179.292 176.870 -0.152 0.000 1.070 118 L CA 0.442 55.259 54.840 -0.039 0.000 0.820 118 L CB -0.404 41.719 42.059 0.107 0.000 0.992 118 L HN 0.360 nan 8.230 nan 0.000 0.466 119 R N 1.094 121.523 120.500 -0.119 0.000 2.113 119 R HA -0.206 4.133 4.340 -0.002 0.000 0.244 119 R C -0.421 175.742 176.300 -0.229 0.000 1.142 119 R CA 2.169 58.189 56.100 -0.133 0.000 0.953 119 R CB -1.191 29.056 30.300 -0.088 0.000 0.860 119 R HN 0.227 nan 8.270 nan 0.000 0.438 120 P HA -0.116 nan 4.420 nan 0.000 0.220 120 P C 0.044 177.032 177.300 -0.521 0.000 1.148 120 P CA 1.222 64.039 63.100 -0.472 0.000 0.803 120 P CB 0.003 31.329 31.700 -0.624 0.000 0.782 121 H N -1.304 117.568 119.070 -0.331 0.000 2.519 121 H HA 0.515 5.070 4.556 -0.002 0.000 0.289 121 H C 0.914 176.048 175.328 -0.322 0.000 1.040 121 H CA 0.143 55.920 56.048 -0.452 0.000 1.165 121 H CB -0.367 28.736 29.762 -1.099 0.000 1.462 121 H HN -0.016 nan 8.280 nan 0.000 0.555 122 A N 0.869 123.605 122.820 -0.139 0.000 2.822 122 A HA -0.191 4.128 4.320 -0.002 0.000 0.287 122 A C 1.524 179.099 177.584 -0.015 0.000 1.479 122 A CA 0.905 52.907 52.037 -0.059 0.000 0.779 122 A CB -2.051 16.940 19.000 -0.016 0.000 1.022 122 A HN 0.586 nan 8.150 nan 0.000 0.532 123 A N -0.699 122.098 122.820 -0.038 0.000 2.538 123 A HA 0.601 4.919 4.320 -0.002 0.000 0.269 123 A C 1.232 178.904 177.584 0.147 0.000 1.231 123 A CA 1.115 53.210 52.037 0.097 0.000 0.948 123 A CB -0.401 18.687 19.000 0.146 0.000 1.110 123 A HN 2.087 nan 8.150 nan 0.000 0.529 124 G N 1.078 109.900 108.800 0.037 0.000 2.667 124 G HA2 0.442 4.401 3.960 -0.002 0.000 0.250 124 G HA3 0.442 4.401 3.960 -0.002 0.000 0.250 124 G C -2.453 172.325 174.900 -0.204 0.000 1.212 124 G CA -1.136 43.958 45.100 -0.011 0.000 0.874 124 G HN 0.191 nan 8.290 nan 0.000 0.561 125 P HA 0.134 nan 4.420 nan 0.000 0.271 125 P C -0.634 176.466 177.300 -0.333 0.000 1.220 125 P CA -0.134 62.399 63.100 -0.946 0.000 0.768 125 P CB 1.114 32.021 31.700 -1.321 0.000 0.848 126 N N 1.095 119.668 118.700 -0.211 0.000 2.073 126 N HA 0.166 4.904 4.740 -0.002 0.000 0.227 126 N C 0.952 176.458 175.510 -0.007 0.000 1.367 126 N CA 0.121 53.132 53.050 -0.066 0.000 0.775 126 N CB -0.350 38.112 38.487 -0.043 0.000 1.234 126 N HN 0.552 nan 8.380 nan 0.000 0.512 127 G N 0.247 109.058 108.800 0.017 0.000 2.153 127 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.252 127 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.252 127 G C -0.147 174.797 174.900 0.073 0.000 0.994 127 G CA 0.430 45.585 45.100 0.092 0.000 0.698 127 G HN 0.507 nan 8.290 nan 0.000 0.521 128 R N -0.608 119.922 120.500 0.050 0.000 2.875 128 R HA 0.623 4.962 4.340 -0.002 0.000 0.251 128 R C 0.038 176.358 176.300 0.034 0.000 1.123 128 R CA -0.471 55.648 56.100 0.031 0.000 1.064 128 R CB 0.651 30.962 30.300 0.017 0.000 1.205 128 R HN 0.119 nan 8.270 nan 0.000 0.503 129 T N 2.426 116.975 114.554 -0.008 0.000 2.916 129 T HA 0.146 4.494 4.350 -0.002 0.000 0.303 129 T C -0.026 174.622 174.700 -0.086 0.000 1.025 129 T CA -0.015 62.051 62.100 -0.056 0.000 1.142 129 T CB 0.362 69.186 68.868 -0.074 0.000 0.947 129 T HN 0.110 nan 8.240 nan 0.000 0.544 130 K N 1.480 121.744 120.400 -0.227 0.000 2.395 130 K HA 0.536 4.854 4.320 -0.002 0.000 0.247 130 K C -0.225 176.025 176.600 -0.583 0.000 0.973 130 K CA -0.751 55.360 56.287 -0.294 0.000 0.828 130 K CB 2.202 34.607 32.500 -0.158 0.000 1.272 130 K HN 0.543 nan 8.250 nan 0.000 0.439 131 S N 0.703 116.184 115.700 -0.364 0.000 2.480 131 S HA 0.190 4.659 4.470 -0.002 0.000 0.286 131 S C 1.113 175.546 174.600 -0.278 0.000 1.180 131 S CA -0.438 57.570 58.200 -0.320 0.000 1.075 131 S CB 1.053 64.153 63.200 -0.168 0.000 0.996 131 S HN 0.662 nan 8.310 nan 0.000 0.487 132 R N 3.185 123.574 120.500 -0.185 0.000 2.091 132 R HA -0.133 4.206 4.340 -0.002 0.000 0.238 132 R C 1.981 178.297 176.300 0.027 0.000 1.136 132 R CA 2.085 58.255 56.100 0.117 0.000 0.959 132 R CB -0.328 30.081 30.300 0.182 0.000 0.856 132 R HN 0.830 nan 8.270 nan 0.000 0.437 133 Q N -0.424 119.345 119.800 -0.051 0.000 2.084 133 Q HA -0.133 4.205 4.340 -0.002 0.000 0.202 133 Q C 2.156 178.071 176.000 -0.142 0.000 0.978 133 Q CA 1.617 57.370 55.803 -0.082 0.000 0.844 133 Q CB -0.111 28.570 28.738 -0.094 0.000 0.898 133 Q HN 0.450 nan 8.270 nan 0.000 0.426 134 A N 1.099 123.802 122.820 -0.195 0.000 1.877 134 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 134 A C 2.012 179.342 177.584 -0.424 0.000 1.186 134 A CA 1.156 52.952 52.037 -0.403 0.000 0.620 134 A CB -0.473 18.368 19.000 -0.265 0.000 0.822 134 A HN 0.233 nan 8.150 nan 0.000 0.443 135 I N 0.052 120.590 120.570 -0.054 0.000 2.226 135 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 135 I C 2.225 178.399 176.117 0.094 0.000 1.100 135 I CA 1.673 63.056 61.300 0.140 0.000 1.374 135 I CB -1.306 36.834 38.000 0.233 0.000 1.057 135 I HN 0.360 nan 8.210 nan 0.000 0.413 136 K N 0.577 121.016 120.400 0.064 0.000 2.097 136 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 136 K C 2.188 178.869 176.600 0.135 0.000 1.049 136 K CA 1.339 57.705 56.287 0.130 0.000 0.933 136 K CB -0.488 32.094 32.500 0.137 0.000 0.717 136 K HN 0.425 nan 8.250 nan 0.000 0.442 137 G N 0.534 109.324 108.800 -0.017 0.000 2.402 137 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 137 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 137 G C 1.324 176.154 174.900 -0.116 0.000 1.162 137 G CA 0.484 45.524 45.100 -0.100 0.000 0.777 137 G HN 0.184 nan 8.290 nan 0.000 0.539 138 F N 0.395 120.324 119.950 -0.036 0.000 2.146 138 F HA 0.053 4.579 4.527 -0.002 0.000 0.298 138 F C 2.597 178.357 175.800 -0.067 0.000 1.096 138 F CA 0.299 58.246 58.000 -0.089 0.000 1.275 138 F CB -0.108 38.882 39.000 -0.017 0.000 1.008 138 F HN 0.027 nan 8.300 nan 0.000 0.480 139 L N 0.199 121.534 121.223 0.186 0.000 2.093 139 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 139 L C 2.450 179.373 176.870 0.088 0.000 1.085 139 L CA 1.251 56.187 54.840 0.161 0.000 0.755 139 L CB -0.591 41.600 42.059 0.221 0.000 0.904 139 L HN 0.110 nan 8.230 nan 0.000 0.435 140 K N 0.770 121.163 120.400 -0.012 0.000 2.097 140 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 140 K C 2.126 178.620 176.600 -0.177 0.000 1.050 140 K CA 1.226 57.400 56.287 -0.189 0.000 0.938 140 K CB -0.019 32.164 32.500 -0.528 0.000 0.718 140 K HN 0.235 nan 8.250 nan 0.000 0.442 141 A N 1.351 124.091 122.820 -0.134 0.000 1.898 141 A HA -0.168 4.150 4.320 -0.002 0.000 0.216 141 A C 2.024 179.504 177.584 -0.173 0.000 1.181 141 A CA 1.801 53.761 52.037 -0.129 0.000 0.620 141 A CB -0.376 18.574 19.000 -0.082 0.000 0.819 141 A HN 0.294 nan 8.150 nan 0.000 0.442 142 K N -0.948 119.294 120.400 -0.263 0.000 2.076 142 K HA 0.080 4.399 4.320 -0.002 0.000 0.204 142 K C 1.119 177.317 176.600 -0.670 0.000 1.051 142 K CA 1.532 57.498 56.287 -0.535 0.000 0.949 142 K CB -0.425 31.571 32.500 -0.840 0.000 0.726 142 K HN 0.436 nan 8.250 nan 0.000 0.443 143 F N -1.495 118.371 119.950 -0.139 0.000 2.731 143 F HA 0.294 4.820 4.527 -0.002 0.000 0.298 143 F C 1.490 177.234 175.800 -0.094 0.000 1.106 143 F CA 0.273 58.200 58.000 -0.121 0.000 1.329 143 F CB 1.033 39.947 39.000 -0.143 0.000 1.100 143 F HN 0.271 nan 8.300 nan 0.000 0.592 144 G N -0.109 108.685 108.800 -0.010 0.000 2.234 144 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.235 144 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.235 144 G C 0.213 175.032 174.900 -0.136 0.000 0.997 144 G CA -0.228 44.830 45.100 -0.070 0.000 0.623 144 G HN 0.127 nan 8.290 nan 0.000 0.514 145 K N -0.501 119.827 120.400 -0.120 0.000 2.480 145 K HA 0.632 4.951 4.320 -0.002 0.000 0.258 145 K C -0.756 175.736 176.600 -0.181 0.000 0.990 145 K CA -0.966 55.212 56.287 -0.182 0.000 0.857 145 K CB 1.133 33.580 32.500 -0.088 0.000 1.384 145 K HN 0.052 nan 8.250 nan 0.000 0.446 146 F N 3.400 123.339 119.950 -0.019 0.000 2.456 146 F HA 0.189 4.715 4.527 -0.002 0.000 0.358 146 F C -1.337 174.421 175.800 -0.071 0.000 1.095 146 F CA -0.891 57.090 58.000 -0.031 0.000 1.216 146 F CB 0.670 39.643 39.000 -0.044 0.000 1.125 146 F HN 0.199 nan 8.300 nan 0.000 0.549 147 P HA 0.306 nan 4.420 nan 0.000 0.281 147 P C -0.686 176.548 177.300 -0.111 0.000 1.281 147 P CA -0.515 62.562 63.100 -0.039 0.000 0.811 147 P CB 1.356 33.063 31.700 0.012 0.000 1.154 148 G N 0.448 109.086 108.800 -0.269 0.000 2.379 148 G HA2 0.605 4.564 3.960 -0.002 0.000 0.327 148 G HA3 0.605 4.564 3.960 -0.002 0.000 0.327 148 G C -0.939 173.794 174.900 -0.279 0.000 1.145 148 G CA -0.707 44.205 45.100 -0.313 0.000 0.905 148 G HN 0.350 nan 8.290 nan 0.000 0.466 149 L N 1.920 123.016 121.223 -0.212 0.000 2.322 149 L HA 0.584 4.923 4.340 -0.002 0.000 0.281 149 L C 0.159 176.905 176.870 -0.207 0.000 1.014 149 L CA -0.793 53.909 54.840 -0.230 0.000 0.815 149 L CB 2.108 44.033 42.059 -0.222 0.000 1.247 149 L HN 0.406 nan 8.230 nan 0.000 0.421 150 R N 1.898 122.279 120.500 -0.198 0.000 2.494 150 R HA 0.664 5.003 4.340 -0.002 0.000 0.305 150 R C -1.282 174.946 176.300 -0.120 0.000 0.959 150 R CA -0.432 55.601 56.100 -0.111 0.000 0.864 150 R CB 2.045 32.322 30.300 -0.039 0.000 1.159 150 R HN 0.581 nan 8.270 nan 0.000 0.446 151 c N 1.347 119.901 118.600 -0.077 0.000 2.848 151 c HA 0.631 5.199 4.570 -0.002 0.000 0.317 151 c C -0.346 173.754 174.090 0.017 0.000 1.260 151 c CA -0.777 55.533 56.329 -0.032 0.000 1.656 151 c CB 1.968 44.459 42.510 -0.032 0.000 2.174 151 c HN 0.789 nan 8.230 nan 0.000 0.479 152 R N 0.250 120.795 120.500 0.075 0.000 2.673 152 R HA 0.581 4.919 4.340 -0.002 0.000 0.281 152 R C -1.270 175.194 176.300 0.273 0.000 0.991 152 R CA -0.345 55.742 56.100 -0.020 0.000 0.896 152 R CB 2.188 32.167 30.300 -0.536 0.000 1.201 152 R HN 0.697 nan 8.270 nan 0.000 0.457 153 T N 1.205 115.905 114.554 0.244 0.000 2.799 153 T HA 0.065 4.414 4.350 -0.002 0.000 0.286 153 T C -0.423 174.577 174.700 0.501 0.000 0.973 153 T CA -0.468 61.846 62.100 0.357 0.000 1.035 153 T CB 0.974 69.967 68.868 0.207 0.000 0.932 153 T HN 0.372 nan 8.240 nan 0.000 0.469 154 D N 3.663 124.371 120.400 0.514 0.000 2.417 154 D HA 0.077 4.716 4.640 -0.002 0.000 0.250 154 D C -1.551 174.883 176.300 0.223 0.000 1.166 154 D CA -1.869 52.332 54.000 0.335 0.000 0.881 154 D CB 1.609 42.504 40.800 0.158 0.000 1.164 154 D HN 0.133 nan 8.370 nan 0.000 0.467 155 P HA -0.123 nan 4.420 nan 0.000 0.218 155 P C 0.852 178.204 177.300 0.087 0.000 1.148 155 P CA 1.147 64.322 63.100 0.126 0.000 0.822 155 P CB 0.450 32.218 31.700 0.114 0.000 0.784 156 Q N -1.546 118.295 119.800 0.069 0.000 2.089 156 Q HA -0.032 4.307 4.340 -0.002 0.000 0.195 156 Q C 2.072 178.106 176.000 0.057 0.000 0.963 156 Q CA 1.954 57.787 55.803 0.049 0.000 0.834 156 Q CB -1.278 27.475 28.738 0.025 0.000 0.906 156 Q HN 0.317 nan 8.270 nan 0.000 0.452 157 T N -3.074 111.525 114.554 0.075 0.000 3.037 157 T HA 0.160 4.509 4.350 -0.002 0.000 0.251 157 T C 0.385 175.140 174.700 0.091 0.000 1.079 157 T CA -0.013 62.135 62.100 0.080 0.000 1.067 157 T CB 0.310 69.235 68.868 0.095 0.000 0.948 157 T HN -0.002 nan 8.240 nan 0.000 0.496 158 K N 0.240 120.710 120.400 0.117 0.000 3.391 158 K HA -0.101 4.218 4.320 -0.002 0.000 0.307 158 K C -0.152 176.523 176.600 0.125 0.000 1.304 158 K CA 0.381 56.739 56.287 0.119 0.000 0.904 158 K CB -2.793 29.757 32.500 0.082 0.000 1.293 158 K HN 0.498 nan 8.250 nan 0.000 0.470 159 V N 1.308 121.312 119.914 0.151 0.000 2.607 159 V HA 0.260 4.379 4.120 -0.002 0.000 0.289 159 V C 0.962 177.147 176.094 0.151 0.000 1.053 159 V CA -0.399 61.952 62.300 0.085 0.000 0.996 159 V CB 1.814 33.640 31.823 0.004 0.000 0.995 159 V HN 0.304 nan 8.190 nan 0.000 0.476 160 S N 3.689 119.431 115.700 0.071 0.000 2.525 160 S HA 0.632 5.101 4.470 -0.002 0.000 0.278 160 S C -1.187 173.472 174.600 0.098 0.000 1.234 160 S CA -0.335 57.975 58.200 0.183 0.000 1.058 160 S CB 0.191 63.496 63.200 0.176 0.000 0.983 160 S HN 0.458 nan 8.310 nan 0.000 0.495 161 Y N 2.811 123.292 120.300 0.302 0.000 2.446 161 Y HA 0.495 5.044 4.550 -0.002 0.000 0.345 161 Y C -0.101 175.916 175.900 0.194 0.000 0.984 161 Y CA -1.054 57.237 58.100 0.319 0.000 1.058 161 Y CB 1.322 40.008 38.460 0.377 0.000 1.220 161 Y HN 0.587 nan 8.280 nan 0.000 0.455 162 L N 4.088 125.461 121.223 0.251 0.000 2.360 162 L HA 0.306 4.645 4.340 -0.002 0.000 0.276 162 L C 0.444 177.424 176.870 0.183 0.000 1.121 162 L CA 0.257 55.040 54.840 -0.096 0.000 0.845 162 L CB 0.614 42.425 42.059 -0.413 0.000 1.143 162 L HN 0.691 nan 8.230 nan 0.000 0.452 163 V N 0.979 120.961 119.914 0.114 0.000 3.371 163 V HA 0.426 4.545 4.120 -0.002 0.000 0.246 163 V C 0.471 176.682 176.094 0.195 0.000 1.303 163 V CA 0.023 62.447 62.300 0.206 0.000 1.156 163 V CB -0.363 31.543 31.823 0.137 0.000 0.929 163 V HN 0.803 nan 8.190 nan 0.000 0.459 164 Q N -0.053 119.806 119.800 0.099 0.000 2.421 164 Q HA 0.782 5.120 4.340 -0.002 0.000 0.280 164 Q C -1.777 174.189 176.000 -0.057 0.000 1.085 164 Q CA -0.614 55.242 55.803 0.087 0.000 0.807 164 Q CB 3.507 32.273 28.738 0.047 0.000 1.405 164 Q HN 0.189 nan 8.270 nan 0.000 0.419 165 V N 1.636 121.473 119.914 -0.128 0.000 2.588 165 V HA 0.497 4.615 4.120 -0.002 0.000 0.304 165 V C -0.746 175.103 176.094 -0.408 0.000 1.042 165 V CA -0.731 61.396 62.300 -0.288 0.000 0.877 165 V CB 1.967 33.560 31.823 -0.384 0.000 0.996 165 V HN 0.536 nan 8.190 nan 0.000 0.425 166 V N 3.466 123.106 119.914 -0.456 0.000 2.513 166 V HA 0.839 4.958 4.120 -0.002 0.000 0.299 166 V C 0.300 176.054 176.094 -0.566 0.000 1.035 166 V CA -0.541 61.408 62.300 -0.586 0.000 0.889 166 V CB 1.764 33.112 31.823 -0.792 0.000 0.988 166 V HN 0.990 nan 8.190 nan 0.000 0.440 167 A N 3.492 125.964 122.820 -0.581 0.000 2.303 167 A HA 0.663 4.982 4.320 -0.002 0.000 0.320 167 A C -0.441 176.908 177.584 -0.393 0.000 1.192 167 A CA -0.343 51.314 52.037 -0.634 0.000 0.821 167 A CB 0.813 19.215 19.000 -0.996 0.000 1.188 167 A HN 0.851 nan 8.150 nan 0.000 0.492 168 c N 2.074 120.424 118.600 -0.416 0.000 2.319 168 c HA 0.757 5.326 4.570 -0.002 0.000 0.335 168 c C -0.355 173.564 174.090 -0.284 0.000 1.274 168 c CA -0.296 55.931 56.329 -0.171 0.000 1.806 168 c CB -0.923 41.529 42.510 -0.097 0.000 2.329 168 c HN 0.689 nan 8.230 nan 0.000 0.524 169 F N 1.156 121.185 119.950 0.131 0.000 2.561 169 F HA 0.648 5.173 4.527 -0.002 0.000 0.321 169 F C 0.695 176.645 175.800 0.249 0.000 1.065 169 F CA -0.482 57.606 58.000 0.147 0.000 0.934 169 F CB 1.074 40.130 39.000 0.093 0.000 1.215 169 F HN 0.707 nan 8.300 nan 0.000 0.471 170 A N 1.044 124.108 122.820 0.407 0.000 2.292 170 A HA 0.219 4.538 4.320 -0.002 0.000 0.265 170 A C 1.154 179.018 177.584 0.467 0.000 1.133 170 A CA -0.125 52.113 52.037 0.334 0.000 0.807 170 A CB 0.093 19.235 19.000 0.236 0.000 1.102 170 A HN 0.941 nan 8.150 nan 0.000 0.502 171 Q N -0.336 119.689 119.800 0.376 0.000 2.439 171 Q HA -0.183 4.156 4.340 -0.002 0.000 0.211 171 Q C 0.436 176.836 176.000 0.667 0.000 0.978 171 Q CA 1.663 57.771 55.803 0.508 0.000 0.897 171 Q CB -0.415 28.408 28.738 0.142 0.000 0.956 171 Q HN 0.779 nan 8.270 nan 0.000 0.483 172 D N 0.033 120.710 120.400 0.462 0.000 2.363 172 D HA 0.041 4.679 4.640 -0.002 0.000 0.220 172 D C 1.236 177.794 176.300 0.431 0.000 0.994 172 D CA 0.744 54.996 54.000 0.419 0.000 0.890 172 D CB -0.292 40.659 40.800 0.252 0.000 0.906 172 D HN 0.424 nan 8.370 nan 0.000 0.530 173 G N -0.022 108.997 108.800 0.364 0.000 2.168 173 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.257 173 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.257 173 G C 0.920 175.680 174.900 -0.233 0.000 0.997 173 G CA 1.130 46.150 45.100 -0.133 0.000 0.708 173 G HN 0.798 nan 8.290 nan 0.000 0.520 174 S N -2.842 112.910 115.700 0.086 0.000 2.692 174 S HA 0.294 4.762 4.470 -0.002 0.000 0.269 174 S C 0.567 175.363 174.600 0.326 0.000 1.080 174 S CA 1.005 59.274 58.200 0.115 0.000 1.058 174 S CB 0.636 63.884 63.200 0.079 0.000 0.982 174 S HN 0.532 nan 8.310 nan 0.000 0.534 175 T N 3.834 118.581 114.554 0.321 0.000 2.729 175 T HA 0.476 4.825 4.350 -0.002 0.000 0.296 175 T C -0.194 174.617 174.700 0.185 0.000 0.928 175 T CA -0.274 61.964 62.100 0.231 0.000 1.045 175 T CB 0.541 69.509 68.868 0.165 0.000 0.902 175 T HN 0.280 nan 8.240 nan 0.000 0.500 176 L N 5.139 126.363 121.223 0.002 0.000 2.426 176 L HA 0.502 4.840 4.340 -0.002 0.000 0.271 176 L C 0.408 177.198 176.870 -0.134 0.000 1.169 176 L CA -0.225 54.434 54.840 -0.302 0.000 0.836 176 L CB 0.332 42.221 42.059 -0.283 0.000 1.112 176 L HN 0.631 nan 8.230 nan 0.000 0.465 177 I N -1.731 118.745 120.570 -0.156 0.000 3.042 177 I HA 0.486 4.655 4.170 -0.002 0.000 0.310 177 I C -0.942 175.147 176.117 -0.047 0.000 1.117 177 I CA -1.141 60.133 61.300 -0.043 0.000 1.003 177 I CB 2.080 40.099 38.000 0.030 0.000 1.228 177 I HN 0.295 nan 8.210 nan 0.000 0.443 178 D N 2.319 122.733 120.400 0.023 0.000 2.414 178 D HA 0.210 4.848 4.640 -0.002 0.000 0.242 178 D C -0.418 175.910 176.300 0.047 0.000 1.129 178 D CA 0.074 54.121 54.000 0.078 0.000 0.885 178 D CB 1.407 42.319 40.800 0.185 0.000 1.198 178 D HN 0.500 nan 8.370 nan 0.000 0.437 179 c N 0.743 119.350 118.600 0.012 0.000 2.422 179 c HA 0.397 4.966 4.570 -0.002 0.000 0.364 179 c C 1.757 175.843 174.090 -0.008 0.000 1.251 179 c CA -0.346 55.948 56.329 -0.058 0.000 2.441 179 c CB 0.959 43.334 42.510 -0.225 0.000 2.393 179 c HN 0.781 nan 8.230 nan 0.000 0.606 180 T N -1.852 112.714 114.554 0.019 0.000 3.058 180 T HA 0.281 4.630 4.350 -0.002 0.000 0.278 180 T C 0.224 174.941 174.700 0.029 0.000 0.974 180 T CA -0.129 61.987 62.100 0.027 0.000 0.893 180 T CB 0.065 68.975 68.868 0.070 0.000 1.138 180 T HN 0.698 nan 8.240 nan 0.000 0.529 181 R N 1.439 121.958 120.500 0.031 0.000 2.532 181 R HA 0.579 4.918 4.340 -0.002 0.000 0.297 181 R C -1.629 174.653 176.300 -0.030 0.000 0.984 181 R CA -0.646 55.488 56.100 0.056 0.000 0.884 181 R CB 1.579 32.010 30.300 0.220 0.000 1.182 181 R HN 0.264 nan 8.270 nan 0.000 0.442 182 D N 0.898 121.287 120.400 -0.019 0.000 2.457 182 D HA 0.174 4.813 4.640 -0.002 0.000 0.240 182 D C 0.641 176.942 176.300 0.001 0.000 1.041 182 D CA -0.315 53.659 54.000 -0.044 0.000 0.861 182 D CB 2.437 43.208 40.800 -0.048 0.000 1.394 182 D HN 0.572 nan 8.370 nan 0.000 0.473 183 T N -3.101 111.449 114.554 -0.006 0.000 3.054 183 T HA 0.195 4.544 4.350 -0.002 0.000 0.255 183 T C 0.727 175.436 174.700 0.015 0.000 1.035 183 T CA -0.190 61.923 62.100 0.022 0.000 0.941 183 T CB -0.456 68.435 68.868 0.039 0.000 1.026 183 T HN 0.285 nan 8.240 nan 0.000 0.533 184 c N 2.150 120.747 118.600 -0.006 0.000 2.405 184 c HA 0.817 5.386 4.570 -0.002 0.000 0.365 184 c C 1.652 175.804 174.090 0.103 0.000 1.233 184 c CA -0.748 55.602 56.329 0.034 0.000 2.230 184 c CB 0.498 42.983 42.510 -0.042 0.000 2.443 184 c HN 0.686 nan 8.230 nan 0.000 0.556 185 G N 0.938 109.830 108.800 0.153 0.000 2.510 185 G HA2 0.456 4.414 3.960 -0.002 0.000 0.280 185 G HA3 0.456 4.414 3.960 -0.002 0.000 0.280 185 G C 1.037 176.018 174.900 0.135 0.000 1.386 185 G CA 0.324 45.493 45.100 0.116 0.000 1.047 185 G HN 0.989 nan 8.290 nan 0.000 0.527 186 A N -0.930 121.928 122.820 0.062 0.000 2.019 186 A HA 0.079 4.398 4.320 -0.002 0.000 0.219 186 A C 1.099 178.653 177.584 -0.050 0.000 1.164 186 A CA 0.993 53.038 52.037 0.013 0.000 0.644 186 A CB -0.302 18.689 19.000 -0.015 0.000 0.805 186 A HN 0.501 nan 8.150 nan 0.000 0.449 187 N N -1.646 117.029 118.700 -0.042 0.000 2.284 187 N HA 0.659 5.398 4.740 -0.002 0.000 0.289 187 N C -1.212 174.258 175.510 -0.066 0.000 1.179 187 N CA -0.159 52.765 53.050 -0.210 0.000 0.774 187 N CB 2.203 40.601 38.487 -0.148 0.000 1.548 187 N HN 0.264 nan 8.380 nan 0.000 0.473 188 F N -1.650 118.300 119.950 -0.000 0.000 2.741 188 F HA 0.582 5.108 4.527 -0.002 0.000 0.311 188 F C -1.347 174.447 175.800 -0.010 0.000 1.149 188 F CA -1.165 56.827 58.000 -0.013 0.000 0.930 188 F CB 0.723 39.740 39.000 0.028 0.000 1.312 188 F HN 0.188 nan 8.300 nan 0.000 0.450 189 I N 2.464 123.148 120.570 0.189 0.000 2.396 189 I HA 0.494 4.663 4.170 -0.002 0.000 0.292 189 I C -0.939 175.468 176.117 0.483 0.000 0.999 189 I CA -0.359 61.017 61.300 0.127 0.000 1.310 189 I CB 1.444 39.280 38.000 -0.272 0.000 1.404 189 I HN 0.623 nan 8.210 nan 0.000 0.496 190 F N 0.000 120.097 119.950 0.246 0.000 2.286 190 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 190 F CA 0.000 58.145 58.000 0.242 0.000 1.383 190 F CB 0.000 39.169 39.000 0.282 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574