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 3d6e_1_B DATA FIRST_RESID 1 DATA SEQUENCE QTGGSFYEPF NNYNTGLWQK WAFDHVSMTS LGEMRLSLTS PSYNKFDGGG DATA SEQUENCE NQSVQTYGYG LYEVNMKPAK NVGIVSAFYT STGPTDGTPW DEIDIEFLGK DATA SEQUENCE DTTKVQFNYY TNGVGNHEKI VNLGFDAANS YHTYAFDWQP NSIKWYVDGQ DATA SEQUENCE LKHTATTQIP QTPGKIYMSL WAGXXXXXXX XXXXXXXXLY AHYNWVRYTK DATA SEQUENCE R 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.943 176.000 -0.094 0.000 1.003 1 Q CA 0.000 55.764 55.803 -0.064 0.000 1.022 1 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 2 T N -2.538 111.909 114.554 -0.178 0.000 3.022 2 T HA 0.381 4.729 4.350 -0.003 0.000 0.250 2 T C 0.684 175.247 174.700 -0.228 0.000 1.060 2 T CA 0.567 62.563 62.100 -0.174 0.000 1.013 2 T CB 0.315 69.081 68.868 -0.170 0.000 0.982 2 T HN 0.709 nan 8.240 nan 0.000 0.508 3 G N -0.258 108.311 108.800 -0.385 0.000 2.452 3 G HA2 0.642 4.600 3.960 -0.003 0.000 0.324 3 G HA3 0.642 4.600 3.960 -0.003 0.000 0.324 3 G C -0.095 174.851 174.900 0.077 0.000 1.214 3 G CA -0.492 44.402 45.100 -0.342 0.000 0.947 3 G HN 0.430 nan 8.290 nan 0.000 0.478 4 G N -0.068 108.892 108.800 0.265 0.000 2.642 4 G HA2 0.510 4.468 3.960 -0.003 0.000 0.291 4 G HA3 0.510 4.468 3.960 -0.003 0.000 0.291 4 G C 0.247 175.498 174.900 0.585 0.000 1.345 4 G CA -0.361 44.965 45.100 0.376 0.000 1.043 4 G HN 0.751 nan 8.290 nan 0.000 0.528 5 S N -0.590 115.288 115.700 0.297 0.000 2.563 5 S HA 0.451 4.919 4.470 -0.003 0.000 0.284 5 S C -0.537 174.233 174.600 0.283 0.000 1.331 5 S CA 0.369 58.636 58.200 0.111 0.000 1.047 5 S CB -0.026 63.098 63.200 -0.127 0.000 0.859 5 S HN 0.725 nan 8.310 nan 0.000 0.514 6 F N -0.093 119.916 119.950 0.098 0.000 2.693 6 F HA 0.662 5.187 4.527 -0.004 0.000 0.309 6 F C -1.651 174.229 175.800 0.134 0.000 1.129 6 F CA -1.558 56.495 58.000 0.088 0.000 0.948 6 F CB 1.043 40.078 39.000 0.060 0.000 1.315 6 F HN 0.448 nan 8.300 nan 0.000 0.447 7 Y N 1.859 122.251 120.300 0.153 0.000 2.350 7 Y HA 0.655 5.202 4.550 -0.004 0.000 0.338 7 Y C -1.234 174.796 175.900 0.217 0.000 0.961 7 Y CA -1.060 57.080 58.100 0.066 0.000 1.100 7 Y CB 1.749 40.171 38.460 -0.063 0.000 1.179 7 Y HN 0.798 nan 8.280 nan 0.000 0.454 8 E N 8.858 128.823 120.200 -0.392 0.000 2.149 8 E HA 0.433 4.781 4.350 -0.003 0.000 0.255 8 E C -2.494 173.607 176.600 -0.832 0.000 0.888 8 E CA -2.901 53.220 56.400 -0.465 0.000 0.742 8 E CB 1.378 30.979 29.700 -0.165 0.000 1.164 8 E HN 0.410 nan 8.360 nan 0.000 0.422 9 P HA 0.063 nan 4.420 nan 0.000 0.241 9 P C -0.428 176.879 177.300 0.011 0.000 1.191 9 P CA -0.060 62.833 63.100 -0.345 0.000 0.771 9 P CB -0.109 31.501 31.700 -0.150 0.000 0.929 10 F N -0.305 119.651 119.950 0.011 0.000 3.074 10 F HA -0.194 4.331 4.527 -0.002 0.000 0.287 10 F C 1.117 176.952 175.800 0.060 0.000 0.932 10 F CA 0.161 58.189 58.000 0.047 0.000 0.995 10 F CB -3.061 35.969 39.000 0.049 0.000 0.966 10 F HN 0.048 nan 8.300 nan 0.000 0.721 11 N N 0.170 118.977 118.700 0.180 0.000 2.290 11 N HA 0.011 4.750 4.740 -0.003 0.000 0.179 11 N C 0.465 176.066 175.510 0.150 0.000 1.016 11 N CA 1.023 54.158 53.050 0.140 0.000 0.871 11 N CB 0.054 38.596 38.487 0.092 0.000 0.987 11 N HN 0.462 nan 8.380 nan 0.000 0.431 12 N N -1.123 117.675 118.700 0.164 0.000 2.469 12 N HA 0.179 4.917 4.740 -0.003 0.000 0.286 12 N C -1.439 174.233 175.510 0.269 0.000 1.275 12 N CA -0.627 52.535 53.050 0.188 0.000 0.790 12 N CB 1.196 39.766 38.487 0.138 0.000 1.446 12 N HN -0.011 nan 8.380 nan 0.000 0.501 13 Y N 1.087 121.490 120.300 0.171 0.000 2.535 13 Y HA 0.316 4.865 4.550 -0.003 0.000 0.349 13 Y C -0.275 175.754 175.900 0.214 0.000 0.992 13 Y CA -0.585 57.643 58.100 0.214 0.000 1.248 13 Y CB 0.017 38.577 38.460 0.166 0.000 1.124 13 Y HN 0.445 nan 8.280 nan 0.000 0.520 14 N N 3.494 122.131 118.700 -0.105 0.000 2.402 14 N HA -0.018 4.720 4.740 -0.003 0.000 0.252 14 N C 0.926 176.323 175.510 -0.188 0.000 1.118 14 N CA 0.500 53.501 53.050 -0.082 0.000 0.945 14 N CB 0.937 39.384 38.487 -0.068 0.000 1.147 14 N HN 0.791 nan 8.380 nan 0.000 0.495 15 T N -0.413 114.127 114.554 -0.023 0.000 3.085 15 T HA 0.038 4.386 4.350 -0.003 0.000 0.263 15 T C 1.677 176.366 174.700 -0.018 0.000 1.127 15 T CA 0.695 62.834 62.100 0.064 0.000 1.103 15 T CB -0.129 68.850 68.868 0.184 0.000 0.921 15 T HN 0.366 nan 8.240 nan 0.000 0.510 16 G N 0.645 109.397 108.800 -0.079 0.000 2.572 16 G HA2 0.156 4.114 3.960 -0.003 0.000 0.216 16 G HA3 0.156 4.114 3.960 -0.003 0.000 0.216 16 G C 1.225 175.978 174.900 -0.246 0.000 1.133 16 G CA 0.300 45.326 45.100 -0.123 0.000 0.791 16 G HN 0.469 nan 8.290 nan 0.000 0.538 17 L N -1.994 118.997 121.223 -0.387 0.000 2.537 17 L HA 0.529 4.867 4.340 -0.003 0.000 0.224 17 L C -0.130 176.119 176.870 -1.035 0.000 1.065 17 L CA -0.068 54.295 54.840 -0.796 0.000 0.860 17 L CB 0.279 41.728 42.059 -1.017 0.000 1.086 17 L HN 0.242 nan 8.230 nan 0.000 0.482 18 W N -0.444 120.727 121.300 -0.215 0.000 3.031 18 W HA 0.631 5.290 4.660 -0.002 0.000 0.337 18 W C -0.886 175.649 176.519 0.026 0.000 1.187 18 W CA -0.616 56.650 57.345 -0.132 0.000 1.166 18 W CB 1.008 30.330 29.460 -0.231 0.000 1.437 18 W HN -0.127 nan 8.180 nan 0.000 0.551 19 Q N 0.621 120.672 119.800 0.418 0.000 2.345 19 Q HA 0.611 4.949 4.340 -0.003 0.000 0.275 19 Q C -1.312 174.927 176.000 0.398 0.000 1.063 19 Q CA -1.300 54.739 55.803 0.393 0.000 0.819 19 Q CB 2.596 31.487 28.738 0.255 0.000 1.356 19 Q HN 0.391 nan 8.270 nan 0.000 0.418 20 K N 1.152 121.762 120.400 0.350 0.000 2.144 20 K HA 0.215 4.533 4.320 -0.003 0.000 0.270 20 K C -0.044 176.773 176.600 0.362 0.000 1.005 20 K CA -0.604 55.827 56.287 0.239 0.000 0.932 20 K CB 0.913 33.481 32.500 0.115 0.000 1.021 20 K HN 0.576 nan 8.250 nan 0.000 0.462 21 W N 0.952 122.374 121.300 0.204 0.000 2.380 21 W HA 0.012 4.669 4.660 -0.004 0.000 0.317 21 W C 0.785 177.326 176.519 0.037 0.000 1.196 21 W CA 0.221 57.679 57.345 0.188 0.000 1.307 21 W CB -0.596 29.066 29.460 0.337 0.000 1.157 21 W HN 0.574 nan 8.180 nan 0.000 0.483 22 A N -1.356 121.481 122.820 0.029 0.000 2.413 22 A HA 0.487 4.805 4.320 -0.003 0.000 0.307 22 A C -0.090 177.378 177.584 -0.192 0.000 1.087 22 A CA -0.644 51.228 52.037 -0.275 0.000 0.750 22 A CB 0.804 19.383 19.000 -0.702 0.000 1.296 22 A HN 0.071 nan 8.150 nan 0.000 0.423 23 F N 1.391 121.229 119.950 -0.187 0.000 2.269 23 F HA -0.080 4.445 4.527 -0.004 0.000 0.301 23 F C 1.461 177.191 175.800 -0.116 0.000 1.082 23 F CA 2.097 60.020 58.000 -0.128 0.000 1.360 23 F CB 0.283 39.234 39.000 -0.082 0.000 1.041 23 F HN 0.606 nan 8.300 nan 0.000 0.512 24 D N -2.271 118.009 120.400 -0.201 0.000 2.460 24 D HA -0.027 4.611 4.640 -0.003 0.000 0.229 24 D C 1.268 177.552 176.300 -0.027 0.000 1.170 24 D CA 0.082 53.965 54.000 -0.194 0.000 0.827 24 D CB -1.468 39.297 40.800 -0.058 0.000 0.973 24 D HN 0.454 nan 8.370 nan 0.000 0.496 25 H N -0.288 118.712 119.070 -0.116 0.000 2.399 25 H HA 0.199 4.753 4.556 -0.003 0.000 0.300 25 H C 0.117 175.385 175.328 -0.101 0.000 1.048 25 H CA 0.311 56.313 56.048 -0.077 0.000 1.370 25 H CB 0.989 30.717 29.762 -0.058 0.000 1.428 25 H HN -0.098 nan 8.280 nan 0.000 0.534 26 V N 1.486 121.376 119.914 -0.040 0.000 4.381 26 V HA -0.142 3.976 4.120 -0.003 0.000 0.385 26 V C -1.206 174.720 176.094 -0.281 0.000 0.574 26 V CA 0.285 62.490 62.300 -0.158 0.000 1.701 26 V CB -0.901 30.831 31.823 -0.152 0.000 2.103 26 V HN 0.590 nan 8.190 nan 0.000 0.498 27 S N 3.294 118.851 115.700 -0.238 0.000 2.567 27 S HA 0.930 5.398 4.470 -0.003 0.000 0.270 27 S C -1.118 173.388 174.600 -0.158 0.000 1.152 27 S CA -1.113 56.948 58.200 -0.231 0.000 0.835 27 S CB 2.489 65.574 63.200 -0.191 0.000 1.115 27 S HN 0.328 nan 8.310 nan 0.000 0.459 28 M N 2.699 122.239 119.600 -0.100 0.000 2.423 28 M HA 0.519 4.998 4.480 -0.003 0.000 0.335 28 M C 0.491 176.780 176.300 -0.018 0.000 1.177 28 M CA -0.294 54.990 55.300 -0.025 0.000 1.038 28 M CB 1.354 33.987 32.600 0.056 0.000 1.641 28 M HN 1.070 nan 8.290 nan 0.000 0.455 29 T N -1.646 112.914 114.554 0.010 0.000 2.936 29 T HA 0.422 4.770 4.350 -0.003 0.000 0.282 29 T C 1.090 175.811 174.700 0.035 0.000 1.003 29 T CA -0.279 61.829 62.100 0.013 0.000 1.005 29 T CB 0.899 69.785 68.868 0.030 0.000 1.097 29 T HN 0.681 nan 8.240 nan 0.000 0.532 30 S N 0.257 115.972 115.700 0.025 0.000 2.489 30 S HA 0.074 4.542 4.470 -0.003 0.000 0.228 30 S C 1.407 176.032 174.600 0.041 0.000 0.995 30 S CA 0.063 58.282 58.200 0.032 0.000 0.934 30 S CB -0.693 62.519 63.200 0.021 0.000 0.771 30 S HN 0.648 nan 8.310 nan 0.000 0.522 31 L N 1.601 122.851 121.223 0.044 0.000 2.728 31 L HA 0.400 4.738 4.340 -0.003 0.000 0.235 31 L C 1.225 178.138 176.870 0.071 0.000 1.197 31 L CA 0.016 54.887 54.840 0.051 0.000 0.992 31 L CB -0.726 41.359 42.059 0.044 0.000 1.263 31 L HN 0.496 nan 8.230 nan 0.000 0.484 32 G N 0.979 109.831 108.800 0.088 0.000 2.289 32 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.280 32 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.280 32 G C -0.220 174.774 174.900 0.156 0.000 1.089 32 G CA -0.057 45.118 45.100 0.125 0.000 0.939 32 G HN 0.547 nan 8.290 nan 0.000 0.499 33 E N -0.696 119.585 120.200 0.136 0.000 2.293 33 E HA 0.585 4.933 4.350 -0.003 0.000 0.270 33 E C 0.137 176.740 176.600 0.006 0.000 0.879 33 E CA -0.966 55.509 56.400 0.124 0.000 0.756 33 E CB 1.768 31.584 29.700 0.194 0.000 1.208 33 E HN 0.301 nan 8.360 nan 0.000 0.428 34 M N 2.681 122.129 119.600 -0.254 0.000 2.180 34 M HA 0.315 4.793 4.480 -0.003 0.000 0.358 34 M C -0.685 175.510 176.300 -0.174 0.000 1.233 34 M CA -0.273 54.765 55.300 -0.437 0.000 1.114 34 M CB 0.703 32.561 32.600 -1.236 0.000 1.594 34 M HN 0.428 nan 8.290 nan 0.000 0.467 35 R N 5.148 125.548 120.500 -0.168 0.000 2.437 35 R HA 0.599 4.937 4.340 -0.003 0.000 0.310 35 R C -1.680 174.546 176.300 -0.123 0.000 0.955 35 R CA -0.555 55.426 56.100 -0.198 0.000 0.851 35 R CB 1.223 31.355 30.300 -0.279 0.000 1.161 35 R HN 0.798 nan 8.270 nan 0.000 0.446 36 L N 2.691 123.887 121.223 -0.045 0.000 2.360 36 L HA 0.554 4.892 4.340 -0.003 0.000 0.271 36 L C -0.248 176.656 176.870 0.056 0.000 1.057 36 L CA -0.649 54.188 54.840 -0.005 0.000 0.803 36 L CB 1.957 44.038 42.059 0.037 0.000 1.207 36 L HN 0.782 nan 8.230 nan 0.000 0.445 37 S N 2.187 117.901 115.700 0.025 0.000 2.536 37 S HA 0.649 5.118 4.470 -0.003 0.000 0.271 37 S C -1.226 173.333 174.600 -0.067 0.000 1.134 37 S CA -0.787 57.393 58.200 -0.032 0.000 0.897 37 S CB 2.215 65.442 63.200 0.045 0.000 1.094 37 S HN 0.406 nan 8.310 nan 0.000 0.473 38 L N 1.776 122.929 121.223 -0.116 0.000 2.342 38 L HA 0.855 5.193 4.340 -0.003 0.000 0.276 38 L C -0.267 176.566 176.870 -0.062 0.000 0.997 38 L CA 0.466 55.267 54.840 -0.065 0.000 0.838 38 L CB 0.978 43.004 42.059 -0.055 0.000 1.224 38 L HN 1.235 nan 8.230 nan 0.000 0.416 39 T N 2.218 116.767 114.554 -0.008 0.000 3.509 39 T HA 0.687 5.035 4.350 -0.003 0.000 0.330 39 T C -0.310 174.414 174.700 0.039 0.000 0.851 39 T CA 0.232 62.330 62.100 -0.002 0.000 1.057 39 T CB 0.357 69.214 68.868 -0.019 0.000 1.023 39 T HN 0.941 nan 8.240 nan 0.000 0.470 40 S N 1.193 116.917 115.700 0.041 0.000 2.277 40 S HA 0.931 5.399 4.470 -0.003 0.000 0.230 40 S C -1.839 172.783 174.600 0.037 0.000 0.893 40 S CA -0.028 58.187 58.200 0.025 0.000 1.044 40 S CB 0.044 63.245 63.200 0.002 0.000 1.252 40 S HN 1.529 nan 8.310 nan 0.000 0.393 41 P HA 1.032 nan 4.420 nan 0.000 0.344 41 P C -1.000 176.354 177.300 0.090 0.000 1.196 41 P CA 0.453 63.590 63.100 0.061 0.000 1.494 41 P CB 1.414 33.149 31.700 0.058 0.000 2.614 42 S N -2.616 113.133 115.700 0.083 0.000 2.664 42 S HA 0.918 5.386 4.470 -0.003 0.000 0.304 42 S C 0.619 175.260 174.600 0.068 0.000 1.099 42 S CA 0.235 58.501 58.200 0.111 0.000 1.003 42 S CB 0.230 63.489 63.200 0.099 0.000 1.092 42 S HN 1.407 nan 8.310 nan 0.000 0.525 43 Y N 0.480 120.808 120.300 0.047 0.000 3.026 43 Y HA 0.308 4.856 4.550 -0.003 0.000 0.160 43 Y C 1.948 177.824 175.900 -0.038 0.000 0.896 43 Y CA 1.078 59.232 58.100 0.090 0.000 1.769 43 Y CB -1.177 37.313 38.460 0.050 0.000 1.264 43 Y HN 0.850 nan 8.280 nan 0.000 0.400 44 N N 0.957 119.506 118.700 -0.252 0.000 2.007 44 N HA -0.146 4.592 4.740 -0.003 0.000 0.197 44 N C 1.591 176.784 175.510 -0.529 0.000 1.050 44 N CA 3.451 56.132 53.050 -0.615 0.000 0.856 44 N CB -0.164 38.033 38.487 -0.483 0.000 1.050 44 N HN 0.697 nan 8.380 nan 0.000 0.423 45 K N -1.351 118.893 120.400 -0.259 0.000 3.095 45 K HA 0.320 4.638 4.320 -0.003 0.000 0.220 45 K C 0.089 176.540 176.600 -0.249 0.000 1.926 45 K CA 0.634 56.788 56.287 -0.221 0.000 1.367 45 K CB -0.136 32.305 32.500 -0.098 0.000 2.243 45 K HN 0.255 nan 8.250 nan 0.000 0.554 46 F N 0.927 120.744 119.950 -0.222 0.000 2.601 46 F HA 0.630 5.155 4.527 -0.003 0.000 0.309 46 F C -0.519 175.321 175.800 0.066 0.000 1.089 46 F CA -0.439 57.528 58.000 -0.056 0.000 0.940 46 F CB 1.414 40.372 39.000 -0.070 0.000 1.273 46 F HN 0.339 nan 8.300 nan 0.000 0.450 47 D N 1.416 121.916 120.400 0.168 0.000 2.705 47 D HA -0.111 4.527 4.640 -0.003 0.000 0.240 47 D C 0.825 177.256 176.300 0.219 0.000 1.137 47 D CA 1.262 55.364 54.000 0.169 0.000 0.677 47 D CB -0.716 40.140 40.800 0.094 0.000 1.049 47 D HN 1.352 nan 8.370 nan 0.000 0.427 48 G N -0.305 108.630 108.800 0.225 0.000 2.514 48 G HA2 0.516 4.474 3.960 -0.003 0.000 0.245 48 G HA3 0.516 4.474 3.960 -0.003 0.000 0.245 48 G C 0.862 175.640 174.900 -0.202 0.000 1.488 48 G CA 0.138 45.262 45.100 0.040 0.000 1.063 48 G HN 0.357 nan 8.290 nan 0.000 0.557 49 G N -2.334 106.227 108.800 -0.399 0.000 2.699 49 G HA2 0.471 4.429 3.960 -0.003 0.000 0.246 49 G HA3 0.471 4.429 3.960 -0.003 0.000 0.246 49 G C 0.710 175.233 174.900 -0.628 0.000 1.219 49 G CA 0.704 45.399 45.100 -0.675 0.000 0.866 49 G HN 1.564 nan 8.290 nan 0.000 0.572 50 G N -0.808 107.197 108.800 -1.324 0.000 4.309 50 G HA2 0.009 3.967 3.960 -0.003 0.000 0.201 50 G HA3 0.009 3.967 3.960 -0.003 0.000 0.201 50 G C 0.157 174.467 174.900 -0.983 0.000 1.024 50 G CA 0.010 44.629 45.100 -0.803 0.000 1.007 50 G HN 0.770 nan 8.290 nan 0.000 0.348 51 N N 0.749 118.931 118.700 -0.863 0.000 2.272 51 N HA 0.548 5.286 4.740 -0.003 0.000 0.305 51 N C -1.268 174.106 175.510 -0.226 0.000 1.103 51 N CA -0.229 52.573 53.050 -0.413 0.000 0.791 51 N CB 2.097 40.395 38.487 -0.316 0.000 1.356 51 N HN 0.556 nan 8.380 nan 0.000 0.486 52 Q N -0.166 119.664 119.800 0.051 0.000 2.435 52 Q HA 0.363 4.701 4.340 -0.003 0.000 0.282 52 Q C -1.241 174.919 176.000 0.266 0.000 1.020 52 Q CA -0.969 54.836 55.803 0.004 0.000 0.820 52 Q CB 1.194 29.844 28.738 -0.146 0.000 1.436 52 Q HN 0.517 nan 8.270 nan 0.000 0.395 53 S N 0.277 116.075 115.700 0.163 0.000 2.592 53 S HA 0.252 4.720 4.470 -0.003 0.000 0.271 53 S C 0.889 175.455 174.600 -0.058 0.000 1.326 53 S CA -0.405 57.798 58.200 0.004 0.000 1.024 53 S CB 1.243 64.411 63.200 -0.053 0.000 0.921 53 S HN 0.520 nan 8.310 nan 0.000 0.527 54 V N 1.524 121.348 119.914 -0.149 0.000 2.407 54 V HA -0.041 4.077 4.120 -0.003 0.000 0.245 54 V C 1.295 177.310 176.094 -0.132 0.000 1.041 54 V CA 1.393 63.628 62.300 -0.109 0.000 1.040 54 V CB -0.906 30.836 31.823 -0.135 0.000 0.671 54 V HN 0.823 nan 8.190 nan 0.000 0.455 55 Q N 0.239 119.915 119.800 -0.207 0.000 2.221 55 Q HA 0.419 4.757 4.340 -0.003 0.000 0.242 55 Q C 0.180 175.951 176.000 -0.381 0.000 0.940 55 Q CA -0.243 55.366 55.803 -0.324 0.000 0.896 55 Q CB 1.256 29.704 28.738 -0.482 0.000 1.226 55 Q HN 0.558 nan 8.270 nan 0.000 0.463 56 T N -1.545 112.774 114.554 -0.393 0.000 2.922 56 T HA 0.552 4.900 4.350 -0.003 0.000 0.285 56 T C -0.875 173.500 174.700 -0.543 0.000 1.005 56 T CA -0.441 61.507 62.100 -0.253 0.000 1.061 56 T CB 0.463 69.285 68.868 -0.076 0.000 1.007 56 T HN 0.384 nan 8.240 nan 0.000 0.502 57 Y N -0.693 119.637 120.300 0.049 0.000 2.545 57 Y HA 0.689 5.237 4.550 -0.004 0.000 0.348 57 Y C 0.747 176.751 175.900 0.173 0.000 1.002 57 Y CA -0.880 57.213 58.100 -0.011 0.000 1.039 57 Y CB 2.442 40.794 38.460 -0.180 0.000 1.271 57 Y HN 1.094 nan 8.280 nan 0.000 0.467 58 G N -0.440 108.498 108.800 0.231 0.000 3.264 58 G HA2 0.333 4.291 3.960 -0.003 0.000 0.168 58 G HA3 0.333 4.291 3.960 -0.003 0.000 0.168 58 G C -1.529 173.274 174.900 -0.162 0.000 1.145 58 G CA -0.748 44.294 45.100 -0.098 0.000 0.855 58 G HN 0.422 nan 8.290 nan 0.000 0.629 59 Y N 0.559 120.628 120.300 -0.386 0.000 2.597 59 Y HA 0.417 4.965 4.550 -0.004 0.000 0.336 59 Y C 1.129 177.117 175.900 0.147 0.000 1.216 59 Y CA 1.086 58.981 58.100 -0.341 0.000 1.463 59 Y CB 0.472 38.694 38.460 -0.397 0.000 1.303 59 Y HN 0.915 nan 8.280 nan 0.000 0.576 60 G N 0.994 110.039 108.800 0.408 0.000 2.359 60 G HA2 0.255 4.213 3.960 -0.003 0.000 0.293 60 G HA3 0.255 4.213 3.960 -0.003 0.000 0.293 60 G C -2.454 172.582 174.900 0.226 0.000 1.300 60 G CA -1.315 43.906 45.100 0.202 0.000 0.888 60 G HN 0.529 nan 8.290 nan 0.000 0.541 61 L N 0.860 122.045 121.223 -0.063 0.000 2.260 61 L HA 0.736 5.074 4.340 -0.003 0.000 0.289 61 L C -0.982 175.821 176.870 -0.112 0.000 1.057 61 L CA -0.965 53.864 54.840 -0.018 0.000 0.811 61 L CB 0.017 42.019 42.059 -0.094 0.000 1.184 61 L HN 0.465 nan 8.230 nan 0.000 0.429 62 Y N 3.747 123.996 120.300 -0.086 0.000 2.328 62 Y HA 0.529 5.077 4.550 -0.002 0.000 0.337 62 Y C 0.083 175.869 175.900 -0.189 0.000 1.008 62 Y CA -0.487 57.529 58.100 -0.141 0.000 1.129 62 Y CB 1.251 39.417 38.460 -0.490 0.000 1.185 62 Y HN 0.537 nan 8.280 nan 0.000 0.476 63 E N 2.330 122.547 120.200 0.029 0.000 2.256 63 E HA 0.553 4.901 4.350 -0.003 0.000 0.268 63 E C -1.604 174.850 176.600 -0.245 0.000 0.877 63 E CA -0.954 55.423 56.400 -0.039 0.000 0.757 63 E CB 3.124 32.899 29.700 0.125 0.000 1.183 63 E HN 0.330 nan 8.360 nan 0.000 0.418 64 V N 3.825 123.488 119.914 -0.419 0.000 2.525 64 V HA 0.320 4.438 4.120 -0.003 0.000 0.299 64 V C -1.219 174.642 176.094 -0.389 0.000 1.034 64 V CA -0.638 61.354 62.300 -0.513 0.000 0.863 64 V CB 1.720 33.020 31.823 -0.872 0.000 0.999 64 V HN 0.692 nan 8.190 nan 0.000 0.423 65 N N 8.358 126.620 118.700 -0.730 0.000 2.527 65 N HA 0.535 5.273 4.740 -0.003 0.000 0.236 65 N C -0.688 174.730 175.510 -0.152 0.000 0.999 65 N CA -0.226 52.450 53.050 -0.623 0.000 0.935 65 N CB 0.973 38.586 38.487 -1.458 0.000 1.132 65 N HN 0.871 nan 8.380 nan 0.000 0.511 66 M N 0.850 120.553 119.600 0.171 0.000 2.716 66 M HA 0.585 5.063 4.480 -0.003 0.000 0.278 66 M C -1.616 174.713 176.300 0.047 0.000 1.281 66 M CA -0.926 54.447 55.300 0.122 0.000 0.814 66 M CB 2.341 34.784 32.600 -0.262 0.000 1.719 66 M HN -0.091 nan 8.290 nan 0.000 0.457 67 K N 1.441 121.695 120.400 -0.244 0.000 2.507 67 K HA 0.592 4.910 4.320 -0.003 0.000 0.252 67 K C -2.863 173.482 176.600 -0.426 0.000 0.943 67 K CA -1.619 54.447 56.287 -0.368 0.000 0.808 67 K CB 2.445 34.672 32.500 -0.456 0.000 1.142 67 K HN 0.417 nan 8.250 nan 0.000 0.426 68 P HA 0.098 nan 4.420 nan 0.000 0.276 68 P C -0.795 176.372 177.300 -0.221 0.000 1.252 68 P CA -0.502 62.331 63.100 -0.444 0.000 0.802 68 P CB 0.767 32.092 31.700 -0.625 0.000 1.035 69 A N 1.684 124.421 122.820 -0.139 0.000 2.440 69 A HA 0.187 4.505 4.320 -0.003 0.000 0.251 69 A C 0.417 177.949 177.584 -0.087 0.000 1.089 69 A CA -0.218 51.768 52.037 -0.085 0.000 0.779 69 A CB -0.346 18.605 19.000 -0.082 0.000 1.022 69 A HN 0.517 nan 8.150 nan 0.000 0.492 70 K N 2.768 123.129 120.400 -0.065 0.000 2.357 70 K HA 0.262 4.580 4.320 -0.003 0.000 0.251 70 K C -0.978 175.589 176.600 -0.056 0.000 1.069 70 K CA -0.260 55.992 56.287 -0.058 0.000 0.994 70 K CB -0.013 32.459 32.500 -0.046 0.000 1.411 70 K HN 0.777 nan 8.250 nan 0.000 0.450 71 N N 2.581 121.241 118.700 -0.066 0.000 2.647 71 N HA 0.024 4.762 4.740 -0.003 0.000 0.259 71 N C -1.488 173.978 175.510 -0.074 0.000 1.098 71 N CA -0.469 52.542 53.050 -0.065 0.000 0.984 71 N CB 2.024 40.469 38.487 -0.071 0.000 1.683 71 N HN 0.220 nan 8.380 nan 0.000 0.501 72 V N 2.843 122.720 119.914 -0.063 0.000 2.788 72 V HA 0.331 4.449 4.120 -0.003 0.000 0.307 72 V C 1.537 177.585 176.094 -0.076 0.000 1.069 72 V CA 2.450 64.710 62.300 -0.065 0.000 1.173 72 V CB 0.287 32.080 31.823 -0.051 0.000 0.925 72 V HN 1.034 nan 8.190 nan 0.000 0.492 73 G N 4.799 113.547 108.800 -0.087 0.000 2.579 73 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.222 73 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.222 73 G C 0.408 175.214 174.900 -0.157 0.000 1.201 73 G CA 0.272 45.315 45.100 -0.095 0.000 0.710 73 G HN 1.691 nan 8.290 nan 0.000 0.516 74 I N -0.045 120.423 120.570 -0.171 0.000 2.823 74 I HA 0.687 4.855 4.170 -0.003 0.000 0.290 74 I C -0.105 175.800 176.117 -0.352 0.000 1.091 74 I CA -0.859 60.289 61.300 -0.254 0.000 1.365 74 I CB 1.494 39.386 38.000 -0.180 0.000 1.427 74 I HN 0.092 nan 8.210 nan 0.000 0.583 75 V N 4.176 123.743 119.914 -0.578 0.000 2.577 75 V HA 0.332 4.450 4.120 -0.003 0.000 0.303 75 V C -0.181 175.647 176.094 -0.443 0.000 1.042 75 V CA -0.403 61.508 62.300 -0.648 0.000 0.872 75 V CB 1.756 32.834 31.823 -1.242 0.000 0.998 75 V HN 0.898 nan 8.190 nan 0.000 0.423 76 S N 3.364 118.996 115.700 -0.113 0.000 2.462 76 S HA 0.891 5.359 4.470 -0.003 0.000 0.294 76 S C -0.010 174.783 174.600 0.322 0.000 1.144 76 S CA -0.393 57.875 58.200 0.113 0.000 1.088 76 S CB 1.743 64.983 63.200 0.066 0.000 1.009 76 S HN 1.121 nan 8.310 nan 0.000 0.484 77 A N 2.247 125.360 122.820 0.488 0.000 2.498 77 A HA 0.858 5.176 4.320 -0.003 0.000 0.298 77 A C -1.592 176.481 177.584 0.816 0.000 1.075 77 A CA -0.656 51.754 52.037 0.621 0.000 0.714 77 A CB 1.197 20.590 19.000 0.656 0.000 1.299 77 A HN 0.745 nan 8.150 nan 0.000 0.407 78 F N 2.281 122.633 119.950 0.670 0.000 2.536 78 F HA 0.725 5.250 4.527 -0.004 0.000 0.322 78 F C -1.336 174.903 175.800 0.732 0.000 1.144 78 F CA -0.556 57.831 58.000 0.646 0.000 0.924 78 F CB 1.516 40.885 39.000 0.615 0.000 1.181 78 F HN 0.758 nan 8.300 nan 0.000 0.438 79 Y N 1.615 121.826 120.300 -0.149 0.000 2.624 79 Y HA 0.664 5.212 4.550 -0.003 0.000 0.334 79 Y C -1.233 174.655 175.900 -0.020 0.000 1.155 79 Y CA -1.388 56.707 58.100 -0.008 0.000 1.046 79 Y CB 0.597 39.135 38.460 0.130 0.000 1.316 79 Y HN 0.582 nan 8.280 nan 0.000 0.457 80 T N -0.425 114.179 114.554 0.084 0.000 2.902 80 T HA 0.763 5.111 4.350 -0.003 0.000 0.283 80 T C -0.407 174.436 174.700 0.238 0.000 1.009 80 T CA -0.484 61.673 62.100 0.095 0.000 1.051 80 T CB 1.572 70.386 68.868 -0.090 0.000 0.999 80 T HN 1.033 nan 8.240 nan 0.000 0.474 81 S N 0.101 116.019 115.700 0.363 0.000 2.543 81 S HA 0.454 4.922 4.470 -0.003 0.000 0.274 81 S C 0.864 175.687 174.600 0.371 0.000 1.149 81 S CA -0.141 58.275 58.200 0.361 0.000 0.866 81 S CB 1.333 64.724 63.200 0.318 0.000 1.111 81 S HN 1.068 nan 8.310 nan 0.000 0.457 82 T N 0.702 115.440 114.554 0.306 0.000 3.113 82 T HA 0.488 4.836 4.350 -0.003 0.000 0.256 82 T C 1.352 176.148 174.700 0.161 0.000 1.131 82 T CA 1.243 63.485 62.100 0.236 0.000 1.074 82 T CB -0.028 68.970 68.868 0.216 0.000 0.944 82 T HN 1.589 nan 8.240 nan 0.000 0.516 83 G N 1.945 110.806 108.800 0.101 0.000 2.650 83 G HA2 0.024 3.983 3.960 -0.003 0.000 0.193 83 G HA3 0.024 3.983 3.960 -0.003 0.000 0.193 83 G C -2.475 172.178 174.900 -0.412 0.000 2.403 83 G CA -0.329 44.721 45.100 -0.084 0.000 1.493 83 G HN 0.604 nan 8.290 nan 0.000 0.459 84 P HA 0.455 nan 4.420 nan 0.000 0.279 84 P C -0.377 176.799 177.300 -0.207 0.000 1.239 84 P CA 0.512 63.406 63.100 -0.344 0.000 0.789 84 P CB 1.651 33.083 31.700 -0.447 0.000 0.933 85 T N 0.765 115.271 114.554 -0.080 0.000 2.881 85 T HA 0.296 4.644 4.350 -0.003 0.000 0.278 85 T C -0.843 173.832 174.700 -0.042 0.000 0.982 85 T CA -0.319 61.747 62.100 -0.057 0.000 0.989 85 T CB 0.513 69.374 68.868 -0.012 0.000 1.058 85 T HN 0.335 nan 8.240 nan 0.000 0.529 86 D N -0.072 120.306 120.400 -0.037 0.000 2.375 86 D HA 0.571 5.209 4.640 -0.003 0.000 0.247 86 D C -0.177 176.119 176.300 -0.006 0.000 1.061 86 D CA -0.300 53.687 54.000 -0.022 0.000 0.834 86 D CB 1.226 42.005 40.800 -0.035 0.000 1.247 86 D HN 0.650 nan 8.370 nan 0.000 0.489 87 G N 2.241 111.045 108.800 0.007 0.000 3.288 87 G HA2 0.393 4.351 3.960 -0.003 0.000 0.337 87 G HA3 0.393 4.351 3.960 -0.003 0.000 0.337 87 G C -0.326 174.594 174.900 0.034 0.000 1.142 87 G CA -0.399 44.711 45.100 0.017 0.000 1.304 87 G HN 0.376 nan 8.290 nan 0.000 0.475 88 T N 3.001 117.580 114.554 0.042 0.000 2.855 88 T HA 0.538 4.886 4.350 -0.003 0.000 0.281 88 T C -2.431 172.329 174.700 0.100 0.000 1.007 88 T CA -1.005 61.136 62.100 0.069 0.000 1.009 88 T CB 2.271 71.182 68.868 0.072 0.000 0.983 88 T HN 0.151 nan 8.240 nan 0.000 0.455 89 P HA 0.096 nan 4.420 nan 0.000 0.271 89 P C -0.960 176.489 177.300 0.248 0.000 1.216 89 P CA -0.573 62.628 63.100 0.168 0.000 0.776 89 P CB 0.399 32.191 31.700 0.153 0.000 0.881 90 W N 4.479 125.804 121.300 0.042 0.000 2.430 90 W HA 0.178 4.835 4.660 -0.004 0.000 0.380 90 W C -1.129 175.436 176.519 0.077 0.000 1.045 90 W CA -0.397 56.960 57.345 0.020 0.000 1.547 90 W CB -0.883 28.552 29.460 -0.042 0.000 1.554 90 W HN 0.277 nan 8.180 nan 0.000 0.378 91 D N 3.847 124.398 120.400 0.252 0.000 2.217 91 D HA 0.317 4.955 4.640 -0.003 0.000 0.243 91 D C -0.735 175.600 176.300 0.059 0.000 1.054 91 D CA -0.132 53.923 54.000 0.091 0.000 0.838 91 D CB 1.639 42.520 40.800 0.136 0.000 1.162 91 D HN 0.457 nan 8.370 nan 0.000 0.472 92 E N 1.799 121.967 120.200 -0.053 0.000 2.375 92 E HA 0.502 4.850 4.350 -0.003 0.000 0.280 92 E C -1.644 174.915 176.600 -0.068 0.000 0.972 92 E CA -0.623 55.776 56.400 -0.002 0.000 0.782 92 E CB 1.444 31.221 29.700 0.128 0.000 1.229 92 E HN 0.321 nan 8.360 nan 0.000 0.439 93 I N 2.960 123.424 120.570 -0.177 0.000 2.499 93 I HA 0.398 4.566 4.170 -0.003 0.000 0.288 93 I C -1.072 174.972 176.117 -0.122 0.000 1.048 93 I CA -0.866 60.259 61.300 -0.292 0.000 1.062 93 I CB 1.904 39.327 38.000 -0.962 0.000 1.238 93 I HN 0.407 nan 8.210 nan 0.000 0.426 94 D N 7.224 127.707 120.400 0.138 0.000 2.481 94 D HA 0.569 5.207 4.640 -0.003 0.000 0.244 94 D C -0.623 175.942 176.300 0.441 0.000 1.057 94 D CA -0.236 53.934 54.000 0.284 0.000 0.848 94 D CB 3.240 44.152 40.800 0.187 0.000 1.388 94 D HN 0.292 nan 8.370 nan 0.000 0.475 95 I N 1.858 122.747 120.570 0.531 0.000 2.411 95 I HA 0.198 4.366 4.170 -0.003 0.000 0.284 95 I C -0.132 176.078 176.117 0.154 0.000 1.012 95 I CA -0.374 61.187 61.300 0.435 0.000 1.119 95 I CB 1.377 39.786 38.000 0.681 0.000 1.261 95 I HN 0.075 nan 8.210 nan 0.000 0.448 96 E N 5.652 125.743 120.200 -0.181 0.000 2.288 96 E HA 0.588 4.936 4.350 -0.003 0.000 0.268 96 E C -1.535 174.725 176.600 -0.566 0.000 0.885 96 E CA -0.736 55.551 56.400 -0.188 0.000 0.767 96 E CB 2.733 32.398 29.700 -0.058 0.000 1.220 96 E HN 0.269 nan 8.360 nan 0.000 0.427 97 F N 1.755 121.630 119.950 -0.125 0.000 2.477 97 F HA 0.344 4.868 4.527 -0.004 0.000 0.335 97 F C -0.274 175.412 175.800 -0.190 0.000 1.130 97 F CA -0.904 56.992 58.000 -0.173 0.000 0.948 97 F CB 0.943 39.841 39.000 -0.170 0.000 1.154 97 F HN 0.128 nan 8.300 nan 0.000 0.439 98 L N 3.291 124.484 121.223 -0.050 0.000 2.313 98 L HA 0.286 4.625 4.340 -0.003 0.000 0.282 98 L C 1.493 178.323 176.870 -0.068 0.000 1.092 98 L CA -0.181 54.598 54.840 -0.102 0.000 0.831 98 L CB 0.878 42.868 42.059 -0.116 0.000 1.159 98 L HN 0.981 nan 8.230 nan 0.000 0.442 99 G N 3.172 111.914 108.800 -0.098 0.000 2.462 99 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.220 99 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.220 99 G C 1.500 176.359 174.900 -0.068 0.000 1.121 99 G CA 0.764 45.815 45.100 -0.082 0.000 0.758 99 G HN 0.857 nan 8.290 nan 0.000 0.559 100 K N -0.629 119.728 120.400 -0.073 0.000 2.209 100 K HA -0.067 4.251 4.320 -0.003 0.000 0.204 100 K C 0.094 176.662 176.600 -0.053 0.000 1.048 100 K CA 1.359 57.609 56.287 -0.061 0.000 0.940 100 K CB 0.205 32.667 32.500 -0.064 0.000 0.729 100 K HN 0.187 nan 8.250 nan 0.000 0.451 101 D N 0.666 121.034 120.400 -0.053 0.000 2.375 101 D HA 0.046 4.684 4.640 -0.003 0.000 0.241 101 D C -0.417 175.864 176.300 -0.031 0.000 1.361 101 D CA -0.455 53.516 54.000 -0.047 0.000 0.995 101 D CB 1.555 42.319 40.800 -0.060 0.000 1.312 101 D HN 0.184 nan 8.370 nan 0.000 0.576 102 T N -0.752 113.793 114.554 -0.015 0.000 3.188 102 T HA 0.022 4.370 4.350 -0.003 0.000 0.250 102 T C 1.426 176.140 174.700 0.024 0.000 1.077 102 T CA 0.545 62.657 62.100 0.019 0.000 0.967 102 T CB -0.216 68.643 68.868 -0.014 0.000 1.006 102 T HN 0.324 nan 8.240 nan 0.000 0.552 103 T N -1.420 113.119 114.554 -0.025 0.000 3.129 103 T HA 0.302 4.650 4.350 -0.003 0.000 0.251 103 T C 0.419 175.036 174.700 -0.139 0.000 1.117 103 T CA -0.289 61.763 62.100 -0.081 0.000 1.034 103 T CB -0.134 68.689 68.868 -0.075 0.000 0.968 103 T HN 0.334 nan 8.240 nan 0.000 0.526 104 K N 0.310 120.650 120.400 -0.100 0.000 2.328 104 K HA 0.738 5.056 4.320 -0.003 0.000 0.246 104 K C -1.581 174.914 176.600 -0.174 0.000 0.955 104 K CA -0.939 55.251 56.287 -0.163 0.000 0.817 104 K CB 2.960 35.357 32.500 -0.172 0.000 1.208 104 K HN 0.018 nan 8.250 nan 0.000 0.432 105 V N 1.509 121.206 119.914 -0.362 0.000 2.769 105 V HA 0.320 4.438 4.120 -0.003 0.000 0.312 105 V C -1.392 174.206 176.094 -0.826 0.000 1.061 105 V CA -0.543 61.349 62.300 -0.679 0.000 0.931 105 V CB 1.977 33.343 31.823 -0.762 0.000 1.010 105 V HN 0.768 nan 8.190 nan 0.000 0.433 106 Q N 3.548 122.859 119.800 -0.814 0.000 2.322 106 Q HA 0.525 4.863 4.340 -0.003 0.000 0.265 106 Q C -1.919 173.664 176.000 -0.694 0.000 0.985 106 Q CA -0.546 54.847 55.803 -0.684 0.000 0.849 106 Q CB 1.580 30.081 28.738 -0.395 0.000 1.274 106 Q HN 0.660 nan 8.270 nan 0.000 0.449 107 F N 2.238 121.902 119.950 -0.475 0.000 2.458 107 F HA 0.593 5.119 4.527 -0.003 0.000 0.330 107 F C 0.465 175.969 175.800 -0.493 0.000 1.082 107 F CA -0.848 56.745 58.000 -0.678 0.000 0.995 107 F CB 1.468 39.620 39.000 -1.412 0.000 1.170 107 F HN 0.538 nan 8.300 nan 0.000 0.478 108 N N 0.446 119.094 118.700 -0.087 0.000 2.961 108 N HA 0.488 5.226 4.740 -0.003 0.000 0.245 108 N C -1.997 173.645 175.510 0.221 0.000 1.404 108 N CA -0.751 52.283 53.050 -0.026 0.000 0.880 108 N CB 1.788 40.205 38.487 -0.116 0.000 1.461 108 N HN 0.513 nan 8.380 nan 0.000 0.510 109 Y N -1.411 118.852 120.300 -0.063 0.000 2.624 109 Y HA 0.675 5.223 4.550 -0.003 0.000 0.334 109 Y C -1.937 173.796 175.900 -0.278 0.000 1.155 109 Y CA -1.019 57.023 58.100 -0.096 0.000 1.046 109 Y CB 0.722 39.140 38.460 -0.070 0.000 1.316 109 Y HN 0.408 nan 8.280 nan 0.000 0.457 110 Y N 0.262 120.467 120.300 -0.157 0.000 2.446 110 Y HA 0.738 5.286 4.550 -0.003 0.000 0.345 110 Y C -0.503 175.291 175.900 -0.177 0.000 0.984 110 Y CA -0.922 56.943 58.100 -0.391 0.000 1.058 110 Y CB 2.880 40.685 38.460 -1.091 0.000 1.220 110 Y HN 0.733 nan 8.280 nan 0.000 0.455 111 T N 3.890 118.474 114.554 0.052 0.000 2.949 111 T HA 0.215 4.563 4.350 -0.003 0.000 0.300 111 T C -0.603 174.157 174.700 0.101 0.000 0.988 111 T CA -1.079 61.087 62.100 0.110 0.000 0.993 111 T CB 0.466 69.439 68.868 0.176 0.000 0.984 111 T HN 0.715 nan 8.240 nan 0.000 0.442 112 N N 2.013 120.788 118.700 0.124 0.000 2.721 112 N HA -0.231 4.507 4.740 -0.003 0.000 0.249 112 N C 1.103 176.706 175.510 0.156 0.000 1.072 112 N CA 1.610 54.745 53.050 0.142 0.000 0.710 112 N CB -1.333 37.226 38.487 0.119 0.000 0.993 112 N HN 1.384 nan 8.380 nan 0.000 0.547 113 G N -2.699 106.209 108.800 0.179 0.000 2.159 113 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.256 113 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.256 113 G C -0.087 174.899 174.900 0.142 0.000 0.977 113 G CA 0.302 45.565 45.100 0.271 0.000 0.652 113 G HN 0.518 nan 8.290 nan 0.000 0.531 114 V N 0.937 120.875 119.914 0.039 0.000 2.334 114 V HA 0.733 4.851 4.120 -0.003 0.000 0.281 114 V C 1.109 177.051 176.094 -0.254 0.000 1.016 114 V CA 0.262 62.531 62.300 -0.052 0.000 0.832 114 V CB 0.855 32.664 31.823 -0.024 0.000 0.999 114 V HN 0.567 nan 8.190 nan 0.000 0.439 115 G N 2.664 111.148 108.800 -0.525 0.000 3.374 115 G HA2 0.262 4.220 3.960 -0.003 0.000 0.200 115 G HA3 0.262 4.220 3.960 -0.003 0.000 0.200 115 G C 0.324 174.504 174.900 -1.200 0.000 1.801 115 G CA -0.112 44.260 45.100 -1.214 0.000 0.842 115 G HN 0.639 nan 8.290 nan 0.000 0.688 116 N N 0.063 118.237 118.700 -0.877 0.000 2.735 116 N HA -0.153 4.585 4.740 -0.003 0.000 0.248 116 N C -0.243 174.836 175.510 -0.719 0.000 1.083 116 N CA 1.034 53.707 53.050 -0.630 0.000 0.703 116 N CB -1.772 36.449 38.487 -0.445 0.000 1.005 116 N HN 0.748 nan 8.380 nan 0.000 0.550 117 H N -0.836 117.929 119.070 -0.509 0.000 2.472 117 H HA 0.236 4.790 4.556 -0.003 0.000 0.287 117 H C -0.203 174.944 175.328 -0.301 0.000 1.112 117 H CA -0.516 55.272 56.048 -0.433 0.000 1.021 117 H CB 0.347 29.621 29.762 -0.813 0.000 1.635 117 H HN 0.155 nan 8.280 nan 0.000 0.559 118 E N 1.889 121.959 120.200 -0.217 0.000 2.351 118 E HA 0.065 4.413 4.350 -0.003 0.000 0.266 118 E C 0.074 176.536 176.600 -0.230 0.000 1.031 118 E CA 0.042 56.313 56.400 -0.215 0.000 0.911 118 E CB 0.504 30.085 29.700 -0.198 0.000 0.986 118 E HN 0.111 nan 8.360 nan 0.000 0.446 119 K N 3.935 124.147 120.400 -0.314 0.000 2.483 119 K HA 0.340 4.658 4.320 -0.003 0.000 0.256 119 K C -1.332 174.998 176.600 -0.451 0.000 0.961 119 K CA -0.277 55.761 56.287 -0.416 0.000 0.873 119 K CB 0.454 32.499 32.500 -0.758 0.000 1.107 119 K HN 0.438 nan 8.250 nan 0.000 0.432 120 I N 4.286 124.638 120.570 -0.363 0.000 2.365 120 I HA 0.325 4.493 4.170 -0.003 0.000 0.291 120 I C -0.490 175.421 176.117 -0.343 0.000 1.004 120 I CA -1.101 59.974 61.300 -0.376 0.000 1.311 120 I CB 1.531 39.370 38.000 -0.267 0.000 1.401 120 I HN 0.200 nan 8.210 nan 0.000 0.491 121 V N 5.615 125.287 119.914 -0.404 0.000 2.531 121 V HA 0.234 4.352 4.120 -0.003 0.000 0.301 121 V C -0.268 175.684 176.094 -0.237 0.000 1.034 121 V CA -0.867 61.270 62.300 -0.272 0.000 0.865 121 V CB 1.932 33.620 31.823 -0.225 0.000 0.995 121 V HN 0.696 nan 8.190 nan 0.000 0.424 122 N N 3.810 122.409 118.700 -0.168 0.000 2.475 122 N HA 0.285 5.024 4.740 -0.003 0.000 0.267 122 N C 0.896 176.281 175.510 -0.210 0.000 1.169 122 N CA -0.309 52.637 53.050 -0.172 0.000 0.947 122 N CB 1.165 39.577 38.487 -0.125 0.000 1.061 122 N HN 0.595 nan 8.380 nan 0.000 0.466 123 L N 1.817 122.835 121.223 -0.341 0.000 2.270 123 L HA 0.129 4.467 4.340 -0.003 0.000 0.210 123 L C 1.673 178.128 176.870 -0.692 0.000 1.104 123 L CA 0.399 54.854 54.840 -0.641 0.000 0.804 123 L CB -0.287 41.110 42.059 -1.104 0.000 0.937 123 L HN 0.889 nan 8.230 nan 0.000 0.450 124 G N 0.380 108.930 108.800 -0.416 0.000 2.159 124 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.256 124 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.256 124 G C 0.132 175.002 174.900 -0.048 0.000 0.977 124 G CA 0.324 45.321 45.100 -0.172 0.000 0.652 124 G HN 0.407 nan 8.290 nan 0.000 0.531 125 F N -2.188 117.752 119.950 -0.017 0.000 2.713 125 F HA 0.687 5.212 4.527 -0.003 0.000 0.311 125 F C -0.859 174.921 175.800 -0.034 0.000 1.141 125 F CA -1.677 56.312 58.000 -0.017 0.000 0.939 125 F CB 0.895 39.883 39.000 -0.019 0.000 1.325 125 F HN -0.053 nan 8.300 nan 0.000 0.453 126 D N 1.503 122.074 120.400 0.284 0.000 2.325 126 D HA 0.356 4.994 4.640 -0.003 0.000 0.251 126 D C 0.945 177.414 176.300 0.283 0.000 1.196 126 D CA 0.428 54.538 54.000 0.183 0.000 0.866 126 D CB 1.975 42.834 40.800 0.100 0.000 1.101 126 D HN 0.815 nan 8.370 nan 0.000 0.476 127 A N 3.815 126.778 122.820 0.238 0.000 2.019 127 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 127 A C 1.962 179.566 177.584 0.035 0.000 1.164 127 A CA 1.587 53.762 52.037 0.229 0.000 0.644 127 A CB -0.150 18.912 19.000 0.104 0.000 0.805 127 A HN 0.615 nan 8.150 nan 0.000 0.449 128 A N -0.166 122.636 122.820 -0.031 0.000 2.119 128 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 128 A C 1.673 179.201 177.584 -0.094 0.000 1.152 128 A CA 1.271 53.248 52.037 -0.099 0.000 0.708 128 A CB -0.352 18.600 19.000 -0.081 0.000 0.805 128 A HN 0.502 nan 8.150 nan 0.000 0.460 129 N N -0.567 118.117 118.700 -0.027 0.000 2.416 129 N HA 0.062 4.800 4.740 -0.003 0.000 0.177 129 N C 0.322 175.779 175.510 -0.088 0.000 1.036 129 N CA 0.952 53.977 53.050 -0.040 0.000 0.901 129 N CB 0.255 38.752 38.487 0.017 0.000 0.976 129 N HN 0.370 nan 8.380 nan 0.000 0.444 130 S N -1.383 114.261 115.700 -0.093 0.000 2.615 130 S HA 0.385 4.853 4.470 -0.003 0.000 0.269 130 S C -1.881 172.573 174.600 -0.244 0.000 1.161 130 S CA -0.659 57.423 58.200 -0.196 0.000 0.817 130 S CB 0.213 63.297 63.200 -0.193 0.000 1.131 130 S HN -0.007 nan 8.310 nan 0.000 0.467 131 Y N 3.061 123.235 120.300 -0.209 0.000 2.402 131 Y HA 0.393 4.941 4.550 -0.003 0.000 0.333 131 Y C 0.993 176.647 175.900 -0.411 0.000 1.076 131 Y CA 0.350 58.340 58.100 -0.184 0.000 1.299 131 Y CB 0.460 38.849 38.460 -0.120 0.000 1.197 131 Y HN 0.494 nan 8.280 nan 0.000 0.517 132 H N 1.171 120.243 119.070 0.004 0.000 2.747 132 H HA 0.343 4.897 4.556 -0.003 0.000 0.371 132 H C -0.665 174.487 175.328 -0.294 0.000 1.161 132 H CA -0.884 55.023 56.048 -0.236 0.000 1.167 132 H CB 2.012 31.502 29.762 -0.454 0.000 1.732 132 H HN 0.413 nan 8.280 nan 0.000 0.544 133 T N 3.167 117.594 114.554 -0.211 0.000 2.743 133 T HA 0.276 4.624 4.350 -0.003 0.000 0.293 133 T C -0.482 174.081 174.700 -0.229 0.000 0.945 133 T CA -0.369 61.610 62.100 -0.202 0.000 1.030 133 T CB -0.304 68.527 68.868 -0.061 0.000 0.912 133 T HN 0.260 nan 8.240 nan 0.000 0.483 134 Y N 1.487 121.882 120.300 0.158 0.000 2.377 134 Y HA 0.660 5.208 4.550 -0.003 0.000 0.339 134 Y C 0.336 176.367 175.900 0.219 0.000 1.011 134 Y CA -1.038 57.248 58.100 0.310 0.000 1.093 134 Y CB 1.509 40.243 38.460 0.456 0.000 1.201 134 Y HN 0.771 nan 8.280 nan 0.000 0.455 135 A N 3.268 126.358 122.820 0.451 0.000 2.527 135 A HA 0.924 5.242 4.320 -0.003 0.000 0.293 135 A C -1.728 176.106 177.584 0.417 0.000 1.117 135 A CA -0.767 51.456 52.037 0.311 0.000 0.723 135 A CB 1.190 20.328 19.000 0.229 0.000 1.313 135 A HN 0.702 nan 8.150 nan 0.000 0.411 136 F N -0.435 119.687 119.950 0.286 0.000 2.581 136 F HA 0.684 5.209 4.527 -0.003 0.000 0.311 136 F C -0.982 174.930 175.800 0.185 0.000 1.113 136 F CA -1.008 56.984 58.000 -0.014 0.000 0.935 136 F CB 1.692 40.372 39.000 -0.534 0.000 1.232 136 F HN 0.383 nan 8.300 nan 0.000 0.445 137 D N 3.285 123.871 120.400 0.309 0.000 2.428 137 D HA 0.109 4.747 4.640 -0.003 0.000 0.221 137 D C -1.582 174.935 176.300 0.361 0.000 1.123 137 D CA -0.053 54.141 54.000 0.323 0.000 0.869 137 D CB 0.594 41.564 40.800 0.283 0.000 1.032 137 D HN 0.646 nan 8.370 nan 0.000 0.506 138 W N 5.799 127.294 121.300 0.325 0.000 2.308 138 W HA 0.356 5.015 4.660 -0.002 0.000 0.311 138 W C -1.080 175.637 176.519 0.330 0.000 1.088 138 W CA -0.600 56.914 57.345 0.282 0.000 1.309 138 W CB 0.390 30.101 29.460 0.419 0.000 1.229 138 W HN 0.236 nan 8.180 nan 0.000 0.427 139 Q N 6.246 126.211 119.800 0.275 0.000 2.484 139 Q HA 0.321 4.659 4.340 -0.003 0.000 0.285 139 Q C -1.819 174.155 176.000 -0.043 0.000 1.097 139 Q CA -2.068 53.722 55.803 -0.022 0.000 0.802 139 Q CB 1.335 30.042 28.738 -0.052 0.000 1.444 139 Q HN 0.158 nan 8.270 nan 0.000 0.429 140 P HA -0.124 nan 4.420 nan 0.000 0.217 140 P C 0.122 177.424 177.300 0.002 0.000 1.148 140 P CA 1.672 64.665 63.100 -0.178 0.000 0.828 140 P CB 0.332 31.807 31.700 -0.376 0.000 0.783 141 N N -1.960 116.718 118.700 -0.036 0.000 2.187 141 N HA 0.105 4.843 4.740 -0.003 0.000 0.212 141 N C -0.566 174.935 175.510 -0.015 0.000 1.152 141 N CA -0.103 52.938 53.050 -0.014 0.000 0.872 141 N CB 0.474 38.942 38.487 -0.031 0.000 1.025 141 N HN 0.072 nan 8.380 nan 0.000 0.514 142 S N -0.289 115.409 115.700 -0.004 0.000 2.543 142 S HA 0.493 4.961 4.470 -0.003 0.000 0.274 142 S C -1.408 173.163 174.600 -0.047 0.000 1.149 142 S CA -0.946 57.227 58.200 -0.045 0.000 0.866 142 S CB 1.155 64.330 63.200 -0.042 0.000 1.111 142 S HN 0.005 nan 8.310 nan 0.000 0.457 143 I N 1.615 122.051 120.570 -0.224 0.000 2.406 143 I HA 0.492 4.660 4.170 -0.003 0.000 0.290 143 I C -0.462 175.351 176.117 -0.507 0.000 0.999 143 I CA -0.677 60.353 61.300 -0.450 0.000 1.124 143 I CB 2.043 39.457 38.000 -0.976 0.000 1.289 143 I HN 0.551 nan 8.210 nan 0.000 0.441 144 K N 6.396 126.553 120.400 -0.405 0.000 2.450 144 K HA 0.391 4.709 4.320 -0.003 0.000 0.257 144 K C -1.415 174.952 176.600 -0.388 0.000 0.953 144 K CA -0.599 55.498 56.287 -0.317 0.000 0.844 144 K CB 1.838 34.238 32.500 -0.167 0.000 1.103 144 K HN 0.454 nan 8.250 nan 0.000 0.429 145 W N 3.378 124.458 121.300 -0.367 0.000 2.351 145 W HA 0.258 4.916 4.660 -0.002 0.000 0.311 145 W C -0.302 175.968 176.519 -0.416 0.000 1.168 145 W CA -0.435 56.666 57.345 -0.407 0.000 1.200 145 W CB 0.688 29.439 29.460 -1.182 0.000 1.221 145 W HN 0.490 nan 8.180 nan 0.000 0.519 146 Y N 0.783 121.217 120.300 0.224 0.000 2.509 146 Y HA 0.494 5.043 4.550 -0.003 0.000 0.341 146 Y C 0.040 176.126 175.900 0.309 0.000 1.038 146 Y CA -1.043 57.194 58.100 0.229 0.000 1.089 146 Y CB 1.711 40.267 38.460 0.159 0.000 1.241 146 Y HN -0.087 nan 8.280 nan 0.000 0.468 147 V N 2.438 122.610 119.914 0.430 0.000 2.482 147 V HA 0.210 4.328 4.120 -0.003 0.000 0.295 147 V C -0.906 175.339 176.094 0.252 0.000 1.026 147 V CA -1.240 61.258 62.300 0.330 0.000 0.856 147 V CB 1.362 33.425 31.823 0.401 0.000 1.001 147 V HN 0.918 nan 8.190 nan 0.000 0.424 148 D N 4.403 124.887 120.400 0.140 0.000 2.686 148 D HA -0.202 4.436 4.640 -0.003 0.000 0.235 148 D C 1.360 177.749 176.300 0.149 0.000 1.160 148 D CA 1.747 55.822 54.000 0.125 0.000 0.645 148 D CB -0.954 39.934 40.800 0.147 0.000 1.039 148 D HN 1.441 nan 8.370 nan 0.000 0.423 149 G N -0.917 107.981 108.800 0.164 0.000 2.205 149 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.261 149 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.261 149 G C 0.138 175.190 174.900 0.253 0.000 0.980 149 G CA 0.386 45.562 45.100 0.127 0.000 0.632 149 G HN 0.410 nan 8.290 nan 0.000 0.533 150 Q N -0.104 119.889 119.800 0.322 0.000 2.271 150 Q HA 0.613 4.951 4.340 -0.003 0.000 0.258 150 Q C 0.121 176.334 176.000 0.354 0.000 0.936 150 Q CA -0.965 55.026 55.803 0.314 0.000 0.909 150 Q CB 2.080 30.950 28.738 0.221 0.000 1.253 150 Q HN 0.414 nan 8.270 nan 0.000 0.440 151 L N 2.942 124.316 121.223 0.252 0.000 2.455 151 L HA 0.013 4.351 4.340 -0.003 0.000 0.272 151 L C 0.694 177.586 176.870 0.036 0.000 1.174 151 L CA 0.935 55.726 54.840 -0.081 0.000 0.869 151 L CB 0.361 42.362 42.059 -0.097 0.000 1.130 151 L HN 0.456 nan 8.230 nan 0.000 0.474 152 K N 2.546 122.975 120.400 0.047 0.000 2.424 152 K HA 0.189 4.507 4.320 -0.003 0.000 0.198 152 K C -0.320 176.446 176.600 0.277 0.000 1.190 152 K CA 0.131 56.541 56.287 0.204 0.000 0.935 152 K CB 0.373 33.092 32.500 0.366 0.000 1.087 152 K HN 0.708 nan 8.250 nan 0.000 0.524 153 H N -0.631 118.491 119.070 0.087 0.000 3.046 153 H HA 0.436 4.991 4.556 -0.003 0.000 0.361 153 H C -1.561 173.886 175.328 0.197 0.000 1.235 153 H CA -0.308 55.825 56.048 0.142 0.000 1.146 153 H CB 1.814 31.662 29.762 0.143 0.000 1.859 153 H HN -0.172 nan 8.280 nan 0.000 0.548 154 T N 2.552 116.872 114.554 -0.389 0.000 2.921 154 T HA 0.755 5.103 4.350 -0.003 0.000 0.297 154 T C -1.003 173.471 174.700 -0.377 0.000 1.013 154 T CA -0.304 61.638 62.100 -0.263 0.000 0.990 154 T CB 1.278 70.067 68.868 -0.133 0.000 1.023 154 T HN 0.754 nan 8.240 nan 0.000 0.447 155 A N 1.584 124.310 122.820 -0.156 0.000 2.350 155 A HA 0.779 5.097 4.320 -0.003 0.000 0.324 155 A C 0.882 178.395 177.584 -0.120 0.000 1.118 155 A CA -0.632 51.351 52.037 -0.090 0.000 0.783 155 A CB 0.973 19.953 19.000 -0.034 0.000 1.236 155 A HN 0.932 nan 8.150 nan 0.000 0.457 156 T N -2.240 112.280 114.554 -0.057 0.000 3.087 156 T HA 0.294 4.642 4.350 -0.003 0.000 0.283 156 T C 0.377 175.073 174.700 -0.007 0.000 0.956 156 T CA 0.692 62.769 62.100 -0.038 0.000 0.894 156 T CB -0.513 68.345 68.868 -0.017 0.000 1.160 156 T HN 1.113 nan 8.240 nan 0.000 0.532 157 T N -0.057 114.507 114.554 0.018 0.000 2.863 157 T HA 0.558 4.906 4.350 -0.003 0.000 0.285 157 T C -0.599 174.157 174.700 0.093 0.000 1.009 157 T CA -0.611 61.525 62.100 0.060 0.000 0.989 157 T CB 1.793 70.710 68.868 0.082 0.000 1.004 157 T HN 0.017 nan 8.240 nan 0.000 0.455 158 Q N 0.670 120.534 119.800 0.107 0.000 2.435 158 Q HA -0.120 4.218 4.340 -0.003 0.000 0.312 158 Q C -0.353 175.751 176.000 0.174 0.000 1.333 158 Q CA 0.432 56.324 55.803 0.150 0.000 0.883 158 Q CB -1.723 27.127 28.738 0.186 0.000 1.170 158 Q HN 0.700 nan 8.270 nan 0.000 0.443 159 I N 1.635 122.257 120.570 0.087 0.000 2.529 159 I HA 0.185 4.353 4.170 -0.003 0.000 0.284 159 I C -1.493 174.743 176.117 0.197 0.000 1.082 159 I CA -2.360 58.960 61.300 0.033 0.000 1.406 159 I CB -0.019 38.015 38.000 0.057 0.000 1.405 159 I HN 0.082 nan 8.210 nan 0.000 0.548 160 P HA 0.089 nan 4.420 nan 0.000 0.269 160 P C -0.332 177.332 177.300 0.606 0.000 1.215 160 P CA -0.096 63.166 63.100 0.270 0.000 0.780 160 P CB 1.029 32.733 31.700 0.006 0.000 0.898 161 Q N -0.731 119.361 119.800 0.487 0.000 2.254 161 Q HA 0.109 4.448 4.340 -0.003 0.000 0.259 161 Q C 0.117 176.287 176.000 0.283 0.000 0.815 161 Q CA 0.672 56.735 55.803 0.433 0.000 0.961 161 Q CB -0.191 28.739 28.738 0.320 0.000 1.140 161 Q HN 0.419 nan 8.270 nan 0.000 0.502 162 T N 4.438 119.179 114.554 0.313 0.000 2.761 162 T HA 0.319 4.667 4.350 -0.003 0.000 0.296 162 T C -2.471 172.421 174.700 0.319 0.000 0.934 162 T CA -1.040 61.199 62.100 0.232 0.000 1.091 162 T CB 1.062 70.048 68.868 0.196 0.000 0.896 162 T HN -0.072 nan 8.240 nan 0.000 0.515 163 P HA 0.325 nan 4.420 nan 0.000 0.266 163 P C 0.137 177.582 177.300 0.242 0.000 1.195 163 P CA 0.072 63.317 63.100 0.241 0.000 0.768 163 P CB 0.504 32.253 31.700 0.081 0.000 0.838 164 G N 1.396 110.372 108.800 0.294 0.000 2.733 164 G HA2 0.517 4.475 3.960 -0.003 0.000 0.288 164 G HA3 0.517 4.475 3.960 -0.003 0.000 0.288 164 G C -1.267 173.795 174.900 0.269 0.000 1.373 164 G CA -0.860 44.395 45.100 0.258 0.000 0.895 164 G HN 0.269 nan 8.290 nan 0.000 0.479 165 K N -0.267 120.283 120.400 0.250 0.000 2.118 165 K HA 0.410 4.728 4.320 -0.003 0.000 0.264 165 K C -0.278 176.383 176.600 0.102 0.000 1.000 165 K CA -0.327 56.037 56.287 0.128 0.000 0.929 165 K CB 1.882 34.308 32.500 -0.123 0.000 1.021 165 K HN 0.263 nan 8.250 nan 0.000 0.463 166 I N 3.054 123.683 120.570 0.098 0.000 2.416 166 I HA 0.120 4.288 4.170 -0.003 0.000 0.288 166 I C -0.530 175.495 176.117 -0.153 0.000 1.051 166 I CA -0.222 61.111 61.300 0.055 0.000 1.375 166 I CB 0.186 38.361 38.000 0.291 0.000 1.407 166 I HN 0.405 nan 8.210 nan 0.000 0.516 167 Y N 5.753 125.824 120.300 -0.380 0.000 2.549 167 Y HA 0.651 5.199 4.550 -0.003 0.000 0.339 167 Y C -0.211 175.430 175.900 -0.431 0.000 1.053 167 Y CA -1.012 56.794 58.100 -0.492 0.000 1.105 167 Y CB 1.961 39.734 38.460 -1.144 0.000 1.258 167 Y HN 0.401 nan 8.280 nan 0.000 0.478 168 M N 2.104 121.621 119.600 -0.138 0.000 2.327 168 M HA 0.519 4.998 4.480 -0.003 0.000 0.298 168 M C -1.031 175.231 176.300 -0.062 0.000 1.065 168 M CA -0.316 54.922 55.300 -0.104 0.000 0.916 168 M CB 2.296 34.532 32.600 -0.606 0.000 1.630 168 M HN 0.542 nan 8.290 nan 0.000 0.442 169 S N 2.550 118.403 115.700 0.255 0.000 2.546 169 S HA 0.919 5.387 4.470 -0.003 0.000 0.274 169 S C -1.790 173.026 174.600 0.360 0.000 1.121 169 S CA -0.860 57.480 58.200 0.233 0.000 0.887 169 S CB 1.901 65.410 63.200 0.517 0.000 1.094 169 S HN 0.749 nan 8.310 nan 0.000 0.474 170 L N 3.145 124.516 121.223 0.245 0.000 2.457 170 L HA 0.852 5.190 4.340 -0.003 0.000 0.266 170 L C -1.438 175.567 176.870 0.225 0.000 0.979 170 L CA -0.127 54.814 54.840 0.167 0.000 0.857 170 L CB 0.977 43.069 42.059 0.053 0.000 1.213 170 L HN 0.979 nan 8.230 nan 0.000 0.418 171 W N 4.483 125.803 121.300 0.035 0.000 3.031 171 W HA 0.869 5.527 4.660 -0.003 0.000 0.337 171 W C -0.155 176.372 176.519 0.014 0.000 1.187 171 W CA -0.149 57.214 57.345 0.029 0.000 1.166 171 W CB 0.951 30.453 29.460 0.069 0.000 1.437 171 W HN 0.581 nan 8.180 nan 0.000 0.551 172 A N 2.305 125.213 122.820 0.147 0.000 2.028 172 A HA 0.451 4.770 4.320 -0.003 0.000 0.213 172 A C 1.411 179.012 177.584 0.029 0.000 1.486 172 A CA 0.912 52.960 52.037 0.017 0.000 0.597 172 A CB -1.561 17.477 19.000 0.063 0.000 1.089 172 A HN 1.167 nan 8.150 nan 0.000 0.489 190 Y N 0.959 121.215 120.300 -0.073 0.000 2.492 190 Y HA 0.777 5.325 4.550 -0.003 0.000 0.346 190 Y C 0.056 175.839 175.900 -0.195 0.000 0.997 190 Y CA -0.828 57.170 58.100 -0.171 0.000 1.025 190 Y CB 2.390 40.712 38.460 -0.229 0.000 1.263 190 Y HN 0.546 nan 8.280 nan 0.000 0.454 191 A N 2.169 124.943 122.820 -0.076 0.000 2.303 191 A HA 0.745 5.063 4.320 -0.003 0.000 0.320 191 A C -1.549 175.881 177.584 -0.257 0.000 1.192 191 A CA -0.596 51.361 52.037 -0.134 0.000 0.821 191 A CB 0.122 19.099 19.000 -0.038 0.000 1.188 191 A HN 0.880 nan 8.150 nan 0.000 0.492 192 H N 0.302 119.259 119.070 -0.188 0.000 2.472 192 H HA 0.570 5.124 4.556 -0.003 0.000 0.338 192 H C -1.657 173.555 175.328 -0.194 0.000 1.133 192 H CA 0.094 56.099 56.048 -0.071 0.000 1.216 192 H CB 1.289 31.050 29.762 -0.002 0.000 1.497 192 H HN 0.614 nan 8.280 nan 0.000 0.500 193 Y N 1.389 121.761 120.300 0.120 0.000 2.332 193 Y HA 0.134 4.682 4.550 -0.003 0.000 0.326 193 Y C 0.978 176.907 175.900 0.048 0.000 0.978 193 Y CA -0.825 57.309 58.100 0.057 0.000 1.205 193 Y CB 1.030 39.411 38.460 -0.133 0.000 1.131 193 Y HN 0.641 nan 8.280 nan 0.000 0.462 194 N N 3.386 122.112 118.700 0.043 0.000 2.148 194 N HA -0.043 4.695 4.740 -0.003 0.000 0.186 194 N C -0.497 175.209 175.510 0.328 0.000 1.031 194 N CA 1.272 54.246 53.050 -0.126 0.000 0.848 194 N CB 0.314 38.314 38.487 -0.810 0.000 1.005 194 N HN 0.700 nan 8.380 nan 0.000 0.427 195 W N -1.362 120.058 121.300 0.200 0.000 3.146 195 W HA 0.596 5.255 4.660 -0.003 0.000 0.319 195 W C -1.795 174.818 176.519 0.156 0.000 1.258 195 W CA -0.832 56.593 57.345 0.132 0.000 1.189 195 W CB 0.390 29.855 29.460 0.009 0.000 1.412 195 W HN -0.353 nan 8.180 nan 0.000 0.567 196 V N 2.013 122.142 119.914 0.359 0.000 2.823 196 V HA 0.695 4.813 4.120 -0.003 0.000 0.312 196 V C -0.653 175.659 176.094 0.363 0.000 1.072 196 V CA -0.937 61.561 62.300 0.330 0.000 0.937 196 V CB 2.077 34.169 31.823 0.448 0.000 1.013 196 V HN 0.592 nan 8.190 nan 0.000 0.430 197 R N 2.153 122.805 120.500 0.253 0.000 2.564 197 R HA 0.519 4.857 4.340 -0.003 0.000 0.284 197 R C -2.255 173.898 176.300 -0.245 0.000 1.031 197 R CA -0.619 55.488 56.100 0.011 0.000 0.904 197 R CB 1.797 32.273 30.300 0.294 0.000 1.199 197 R HN 0.742 nan 8.270 nan 0.000 0.443 198 Y N 2.505 122.302 120.300 -0.839 0.000 2.341 198 Y HA 0.468 5.016 4.550 -0.004 0.000 0.338 198 Y C -1.299 174.321 175.900 -0.466 0.000 0.965 198 Y CA -0.435 57.218 58.100 -0.746 0.000 1.108 198 Y CB 2.146 40.037 38.460 -0.948 0.000 1.180 198 Y HN 0.500 nan 8.280 nan 0.000 0.458 199 T N 7.082 121.038 114.554 -0.997 0.000 2.809 199 T HA 0.227 4.575 4.350 -0.003 0.000 0.296 199 T C -0.627 173.465 174.700 -1.014 0.000 1.015 199 T CA -0.885 60.736 62.100 -0.798 0.000 0.954 199 T CB 0.534 69.160 68.868 -0.403 0.000 0.950 199 T HN 0.567 nan 8.240 nan 0.000 0.450 200 K N 4.630 124.488 120.400 -0.905 0.000 2.237 200 K HA 0.107 4.425 4.320 -0.003 0.000 0.283 200 K C 0.582 177.053 176.600 -0.215 0.000 1.080 200 K CA -0.443 55.576 56.287 -0.446 0.000 0.965 200 K CB 0.183 32.607 32.500 -0.126 0.000 1.098 200 K HN 0.341 nan 8.250 nan 0.000 0.434 201 R N 0.000 120.407 120.500 -0.155 0.000 2.786 201 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 201 R CA 0.000 56.042 56.100 -0.097 0.000 0.921 201 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535