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 2j8u_1_F DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRS KVAVTGGKVT LScHQTNNHD YMYWYRQDTG HGLRLIHYSY DATA SEQUENCE VADSTEKGDI PDXGYKASRP SQENFSLILE LASLSQTAVY FcASSDWVSY DATA SEQUENCE XXXXEQYFGP GTRLTLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY ALSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.525 176.600 -0.126 0.000 1.382 1 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 2 A N 0.839 123.520 122.820 -0.233 0.000 2.395 2 A HA 0.727 5.028 4.320 -0.030 0.000 0.286 2 A C 0.553 178.043 177.584 -0.157 0.000 1.193 2 A CA 0.543 52.379 52.037 -0.336 0.000 0.852 2 A CB -0.425 18.059 19.000 -0.860 0.000 1.118 2 A HN 2.034 nan 8.150 nan 0.000 0.524 3 A N 3.074 125.848 122.820 -0.078 0.000 2.343 3 A HA 0.667 4.969 4.320 -0.030 0.000 0.316 3 A C -0.565 177.040 177.584 0.034 0.000 1.104 3 A CA -0.447 51.594 52.037 0.007 0.000 0.768 3 A CB 1.194 20.203 19.000 0.015 0.000 1.213 3 A HN 0.952 nan 8.150 nan 0.000 0.456 4 V N 2.184 122.145 119.914 0.078 0.000 2.555 4 V HA 0.722 4.824 4.120 -0.030 0.000 0.302 4 V C 0.323 176.477 176.094 0.100 0.000 1.038 4 V CA -0.282 62.068 62.300 0.084 0.000 0.887 4 V CB 1.810 33.687 31.823 0.091 0.000 0.991 4 V HN 1.074 nan 8.190 nan 0.000 0.434 5 T N 1.962 116.581 114.554 0.108 0.000 2.908 5 T HA 0.776 5.108 4.350 -0.030 0.000 0.290 5 T C -0.800 173.968 174.700 0.114 0.000 1.034 5 T CA -0.832 61.334 62.100 0.110 0.000 1.010 5 T CB 2.140 71.073 68.868 0.109 0.000 1.068 5 T HN 0.602 nan 8.240 nan 0.000 0.481 6 Q N 0.701 120.565 119.800 0.107 0.000 2.394 6 Q HA 0.692 5.014 4.340 -0.030 0.000 0.273 6 Q C -1.174 174.887 176.000 0.101 0.000 1.089 6 Q CA -1.060 54.822 55.803 0.132 0.000 0.812 6 Q CB 2.499 31.328 28.738 0.153 0.000 1.353 6 Q HN 0.983 nan 8.270 nan 0.000 0.438 7 S N 0.452 116.220 115.700 0.113 0.000 2.566 7 S HA 0.678 5.130 4.470 -0.030 0.000 0.273 7 S C -2.942 171.686 174.600 0.047 0.000 1.157 7 S CA -1.358 56.878 58.200 0.059 0.000 0.938 7 S CB 1.845 65.070 63.200 0.043 0.000 1.087 7 S HN 0.244 nan 8.310 nan 0.000 0.474 8 P HA 0.491 nan 4.420 nan 0.000 0.276 8 P C 0.429 177.711 177.300 -0.031 0.000 1.261 8 P CA -0.799 62.290 63.100 -0.018 0.000 0.800 8 P CB 0.627 32.305 31.700 -0.037 0.000 1.066 9 R N -0.710 119.747 120.500 -0.072 0.000 2.200 9 R HA 0.169 4.491 4.340 -0.030 0.000 0.208 9 R C 0.590 176.773 176.300 -0.195 0.000 1.033 9 R CA 0.703 56.733 56.100 -0.116 0.000 1.000 9 R CB -0.294 29.927 30.300 -0.132 0.000 0.906 9 R HN 0.467 nan 8.270 nan 0.000 0.462 10 S N 0.381 115.966 115.700 -0.193 0.000 2.546 10 S HA 0.519 4.971 4.470 -0.030 0.000 0.272 10 S C -1.718 172.851 174.600 -0.052 0.000 1.140 10 S CA -0.751 57.338 58.200 -0.185 0.000 0.920 10 S CB 1.569 64.574 63.200 -0.325 0.000 1.083 10 S HN 0.025 nan 8.310 nan 0.000 0.476 11 K N 3.025 123.444 120.400 0.032 0.000 2.535 11 K HA 0.663 4.965 4.320 -0.030 0.000 0.251 11 K C -2.032 174.598 176.600 0.050 0.000 0.942 11 K CA -0.520 55.779 56.287 0.019 0.000 0.798 11 K CB 1.804 34.289 32.500 -0.026 0.000 1.267 11 K HN 0.431 nan 8.250 nan 0.000 0.434 12 V N 3.238 123.137 119.914 -0.025 0.000 2.409 12 V HA 0.883 4.985 4.120 -0.030 0.000 0.291 12 V C -0.401 175.668 176.094 -0.042 0.000 1.020 12 V CA -0.563 61.694 62.300 -0.071 0.000 0.848 12 V CB 1.078 32.807 31.823 -0.157 0.000 0.990 12 V HN 0.909 nan 8.190 nan 0.000 0.430 13 A N 4.533 127.335 122.820 -0.029 0.000 2.430 13 A HA 0.964 5.266 4.320 -0.030 0.000 0.300 13 A C -0.713 176.868 177.584 -0.005 0.000 1.124 13 A CA -0.650 51.376 52.037 -0.019 0.000 0.766 13 A CB 1.913 20.896 19.000 -0.029 0.000 1.328 13 A HN 0.639 nan 8.150 nan 0.000 0.424 14 V N 0.399 120.314 119.914 0.001 0.000 2.837 14 V HA 0.525 4.627 4.120 -0.030 0.000 0.310 14 V C 0.796 176.892 176.094 0.003 0.000 1.059 14 V CA -0.240 62.067 62.300 0.012 0.000 1.004 14 V CB 1.426 33.261 31.823 0.020 0.000 1.045 14 V HN 1.045 nan 8.190 nan 0.000 0.465 15 T N -0.088 114.472 114.554 0.010 0.000 2.817 15 T HA 0.455 4.787 4.350 -0.030 0.000 0.295 15 T C 1.021 175.718 174.700 -0.005 0.000 0.958 15 T CA 0.411 62.514 62.100 0.005 0.000 1.157 15 T CB 0.370 69.248 68.868 0.016 0.000 0.898 15 T HN 2.096 nan 8.240 nan 0.000 0.536 16 G N 1.976 110.766 108.800 -0.018 0.000 2.130 16 G HA2 0.085 4.027 3.960 -0.030 0.000 0.216 16 G HA3 0.085 4.027 3.960 -0.030 0.000 0.216 16 G C 0.200 175.085 174.900 -0.026 0.000 0.999 16 G CA -0.373 44.714 45.100 -0.023 0.000 0.686 16 G HN 1.336 nan 8.290 nan 0.000 0.515 17 G N -0.669 108.112 108.800 -0.032 0.000 2.453 17 G HA2 0.627 4.569 3.960 -0.030 0.000 0.323 17 G HA3 0.627 4.569 3.960 -0.030 0.000 0.323 17 G C -0.362 174.506 174.900 -0.053 0.000 1.198 17 G CA -0.544 44.535 45.100 -0.034 0.000 0.959 17 G HN 0.376 nan 8.290 nan 0.000 0.482 18 K N 0.746 121.114 120.400 -0.053 0.000 2.339 18 K HA 0.451 4.753 4.320 -0.030 0.000 0.286 18 K C -0.663 175.889 176.600 -0.080 0.000 1.050 18 K CA -0.251 55.994 56.287 -0.070 0.000 0.956 18 K CB 0.783 33.247 32.500 -0.060 0.000 0.990 18 K HN 0.179 nan 8.250 nan 0.000 0.475 19 V N 3.386 123.234 119.914 -0.110 0.000 2.540 19 V HA 0.336 4.438 4.120 -0.030 0.000 0.302 19 V C -0.586 175.412 176.094 -0.161 0.000 1.035 19 V CA -0.881 61.342 62.300 -0.129 0.000 0.873 19 V CB 1.964 33.697 31.823 -0.150 0.000 0.992 19 V HN 0.820 nan 8.190 nan 0.000 0.428 20 T N 5.953 120.419 114.554 -0.146 0.000 2.812 20 T HA 0.678 5.010 4.350 -0.030 0.000 0.282 20 T C -0.569 174.031 174.700 -0.167 0.000 0.990 20 T CA -0.368 61.637 62.100 -0.159 0.000 0.960 20 T CB 1.132 69.938 68.868 -0.103 0.000 0.948 20 T HN 0.399 nan 8.240 nan 0.000 0.438 21 L N 2.609 123.684 121.223 -0.246 0.000 2.305 21 L HA 0.550 4.872 4.340 -0.030 0.000 0.284 21 L C 0.272 177.139 176.870 -0.004 0.000 1.013 21 L CA -0.718 54.001 54.840 -0.202 0.000 0.819 21 L CB 1.587 43.353 42.059 -0.487 0.000 1.227 21 L HN 0.565 nan 8.230 nan 0.000 0.417 22 S N 1.361 117.140 115.700 0.131 0.000 2.617 22 S HA 0.519 4.971 4.470 -0.030 0.000 0.283 22 S C -0.711 174.092 174.600 0.337 0.000 1.189 22 S CA -0.547 57.781 58.200 0.213 0.000 1.036 22 S CB 1.807 65.081 63.200 0.125 0.000 1.014 22 S HN 0.713 nan 8.310 nan 0.000 0.522 23 c N 3.952 122.733 118.600 0.302 0.000 2.505 23 c HA 0.466 5.018 4.570 -0.030 0.000 0.342 23 c C -0.971 173.222 174.090 0.171 0.000 1.121 23 c CA -0.574 55.870 56.329 0.191 0.000 1.306 23 c CB 0.090 42.605 42.510 0.009 0.000 1.897 23 c HN 1.023 nan 8.230 nan 0.000 0.446 24 H N 5.290 124.396 119.070 0.060 0.000 2.469 24 H HA 0.511 5.051 4.556 -0.027 0.000 0.342 24 H C -1.142 174.200 175.328 0.024 0.000 1.115 24 H CA 0.126 56.200 56.048 0.043 0.000 1.204 24 H CB 1.959 31.742 29.762 0.036 0.000 1.492 24 H HN 0.833 nan 8.280 nan 0.000 0.499 25 Q N 3.685 123.247 119.800 -0.397 0.000 2.271 25 Q HA 0.130 4.452 4.340 -0.030 0.000 0.268 25 Q C -1.374 174.441 176.000 -0.307 0.000 1.021 25 Q CA -0.578 55.097 55.803 -0.213 0.000 0.802 25 Q CB 1.884 30.559 28.738 -0.105 0.000 1.282 25 Q HN 0.764 nan 8.270 nan 0.000 0.431 26 T N 3.572 118.033 114.554 -0.156 0.000 3.416 26 T HA 0.379 4.711 4.350 -0.030 0.000 0.245 26 T C -0.600 174.005 174.700 -0.159 0.000 1.081 26 T CA -0.271 61.756 62.100 -0.122 0.000 1.190 26 T CB -0.228 68.652 68.868 0.020 0.000 1.068 26 T HN 0.558 nan 8.240 nan 0.000 0.580 27 N N 1.956 120.499 118.700 -0.261 0.000 2.159 27 N HA 0.131 4.853 4.740 -0.030 0.000 0.217 27 N C 0.353 175.548 175.510 -0.524 0.000 1.223 27 N CA -0.146 52.639 53.050 -0.442 0.000 0.896 27 N CB 0.123 38.211 38.487 -0.666 0.000 1.064 27 N HN 0.528 nan 8.380 nan 0.000 0.518 28 N N 1.163 119.676 118.700 -0.312 0.000 2.756 28 N HA -0.205 4.517 4.740 -0.030 0.000 0.248 28 N C -1.352 174.085 175.510 -0.123 0.000 1.062 28 N CA 0.634 53.574 53.050 -0.183 0.000 0.696 28 N CB -1.838 36.578 38.487 -0.118 0.000 0.946 28 N HN 0.508 nan 8.380 nan 0.000 0.548 29 H N -0.963 118.091 119.070 -0.026 0.000 2.463 29 H HA 0.235 4.772 4.556 -0.032 0.000 0.332 29 H C 0.394 175.715 175.328 -0.011 0.000 1.127 29 H CA -1.063 54.995 56.048 0.016 0.000 1.238 29 H CB 1.220 30.993 29.762 0.017 0.000 1.478 29 H HN 0.125 nan 8.280 nan 0.000 0.499 30 D N 1.392 121.899 120.400 0.179 0.000 2.240 30 D HA -0.057 4.565 4.640 -0.030 0.000 0.206 30 D C -0.337 175.837 176.300 -0.211 0.000 0.963 30 D CA 1.007 54.980 54.000 -0.044 0.000 0.863 30 D CB 0.302 41.051 40.800 -0.084 0.000 0.973 30 D HN 0.406 nan 8.370 nan 0.000 0.501 31 Y N 0.340 120.574 120.300 -0.109 0.000 2.326 31 Y HA 0.454 4.992 4.550 -0.019 0.000 0.337 31 Y C 0.505 176.087 175.900 -0.530 0.000 1.023 31 Y CA -0.244 57.672 58.100 -0.307 0.000 1.143 31 Y CB 0.829 39.160 38.460 -0.215 0.000 1.183 31 Y HN -0.347 nan 8.280 nan 0.000 0.485 32 M N 3.971 123.175 119.600 -0.659 0.000 2.457 32 M HA 0.507 4.969 4.480 -0.030 0.000 0.300 32 M C -1.673 174.220 176.300 -0.678 0.000 1.141 32 M CA -0.765 54.168 55.300 -0.612 0.000 0.901 32 M CB 2.527 34.872 32.600 -0.426 0.000 1.687 32 M HN 0.536 nan 8.290 nan 0.000 0.449 33 Y N -0.626 119.705 120.300 0.052 0.000 2.545 33 Y HA 0.509 5.046 4.550 -0.021 0.000 0.348 33 Y C -1.381 174.566 175.900 0.078 0.000 1.002 33 Y CA -0.753 57.427 58.100 0.134 0.000 1.039 33 Y CB 1.566 40.028 38.460 0.004 0.000 1.271 33 Y HN 0.644 nan 8.280 nan 0.000 0.467 34 W N 2.391 123.886 121.300 0.325 0.000 2.424 34 W HA 0.561 5.202 4.660 -0.033 0.000 0.318 34 W C -1.362 175.191 176.519 0.057 0.000 1.016 34 W CA -0.538 56.938 57.345 0.218 0.000 1.268 34 W CB 0.976 30.511 29.460 0.125 0.000 1.297 34 W HN 0.444 nan 8.180 nan 0.000 0.428 35 Y N 2.408 123.068 120.300 0.599 0.000 2.534 35 Y HA 0.627 5.159 4.550 -0.030 0.000 0.329 35 Y C 0.481 176.609 175.900 0.379 0.000 1.154 35 Y CA -1.122 57.235 58.100 0.428 0.000 1.192 35 Y CB 1.625 40.340 38.460 0.424 0.000 1.275 35 Y HN 0.306 nan 8.280 nan 0.000 0.491 36 R N 0.947 121.644 120.500 0.327 0.000 2.744 36 R HA 0.595 4.917 4.340 -0.030 0.000 0.279 36 R C -1.694 174.647 176.300 0.069 0.000 0.977 36 R CA -1.112 54.984 56.100 -0.007 0.000 0.906 36 R CB 2.076 32.156 30.300 -0.366 0.000 1.197 36 R HN 0.679 nan 8.270 nan 0.000 0.463 37 Q N 1.651 121.462 119.800 0.019 0.000 2.321 37 Q HA 0.248 4.570 4.340 -0.030 0.000 0.270 37 Q C -1.447 174.559 176.000 0.010 0.000 1.032 37 Q CA -0.741 55.107 55.803 0.075 0.000 0.784 37 Q CB 2.102 30.976 28.738 0.227 0.000 1.264 37 Q HN 0.645 nan 8.270 nan 0.000 0.448 38 D N 3.504 123.923 120.400 0.033 0.000 2.441 38 D HA 0.160 4.782 4.640 -0.030 0.000 0.231 38 D C -0.550 175.796 176.300 0.076 0.000 1.073 38 D CA 0.001 54.025 54.000 0.041 0.000 0.850 38 D CB 1.638 42.465 40.800 0.044 0.000 1.062 38 D HN 0.768 nan 8.370 nan 0.000 0.524 39 T N 1.087 115.682 114.554 0.069 0.000 3.882 39 T HA -0.163 4.169 4.350 -0.030 0.000 0.366 39 T C 1.085 175.849 174.700 0.106 0.000 0.760 39 T CA 0.658 62.811 62.100 0.088 0.000 1.931 39 T CB -1.526 67.404 68.868 0.103 0.000 1.807 39 T HN 0.925 nan 8.240 nan 0.000 0.790 40 G N 0.435 109.253 108.800 0.031 0.000 2.203 40 G HA2 -0.300 3.642 3.960 -0.030 0.000 0.263 40 G HA3 -0.300 3.642 3.960 -0.030 0.000 0.263 40 G C -0.174 174.547 174.900 -0.297 0.000 1.012 40 G CA 0.637 45.681 45.100 -0.094 0.000 0.749 40 G HN 1.001 nan 8.290 nan 0.000 0.512 41 H N -0.735 118.328 119.070 -0.012 0.000 2.954 41 H HA 0.524 5.062 4.556 -0.030 0.000 0.361 41 H C 0.529 175.846 175.328 -0.019 0.000 1.122 41 H CA 0.192 56.226 56.048 -0.023 0.000 1.217 41 H CB 1.611 31.364 29.762 -0.014 0.000 1.776 41 H HN 1.490 nan 8.280 nan 0.000 0.533 42 G N 1.510 110.356 108.800 0.076 0.000 2.862 42 G HA2 -0.141 3.801 3.960 -0.030 0.000 0.686 42 G HA3 -0.141 3.801 3.960 -0.030 0.000 0.686 42 G C -1.492 173.416 174.900 0.013 0.000 1.134 42 G CA -0.688 44.437 45.100 0.041 0.000 0.791 42 G HN 0.449 nan 8.290 nan 0.000 0.592 43 L N 2.392 123.618 121.223 0.007 0.000 2.485 43 L HA 0.633 4.955 4.340 -0.030 0.000 0.260 43 L C 0.398 177.382 176.870 0.190 0.000 0.998 43 L CA -0.525 54.336 54.840 0.034 0.000 0.883 43 L CB 1.041 42.994 42.059 -0.176 0.000 1.196 43 L HN 0.688 nan 8.230 nan 0.000 0.443 44 R N 3.153 123.802 120.500 0.248 0.000 2.407 44 R HA 0.566 4.888 4.340 -0.030 0.000 0.303 44 R C -0.990 175.460 176.300 0.251 0.000 0.981 44 R CA -1.116 55.119 56.100 0.226 0.000 0.905 44 R CB 1.975 32.337 30.300 0.104 0.000 1.099 44 R HN 0.369 nan 8.270 nan 0.000 0.459 45 L N 3.661 124.955 121.223 0.119 0.000 2.331 45 L HA 0.205 4.527 4.340 -0.030 0.000 0.278 45 L C 0.388 177.212 176.870 -0.078 0.000 1.106 45 L CA 0.590 55.344 54.840 -0.143 0.000 0.824 45 L CB 0.698 42.667 42.059 -0.150 0.000 1.142 45 L HN 0.701 nan 8.230 nan 0.000 0.443 46 I N 3.180 123.692 120.570 -0.098 0.000 2.962 46 I HA 0.152 4.304 4.170 -0.030 0.000 0.246 46 I C 0.240 176.152 176.117 -0.341 0.000 1.091 46 I CA -0.067 61.089 61.300 -0.239 0.000 1.469 46 I CB -0.022 37.791 38.000 -0.312 0.000 1.324 46 I HN 0.491 nan 8.210 nan 0.000 0.461 47 H N -0.796 118.392 119.070 0.197 0.000 2.980 47 H HA 0.479 5.017 4.556 -0.029 0.000 0.367 47 H C -1.642 174.002 175.328 0.527 0.000 1.206 47 H CA -0.591 55.634 56.048 0.294 0.000 1.126 47 H CB 2.380 32.284 29.762 0.236 0.000 1.838 47 H HN 0.052 nan 8.280 nan 0.000 0.552 48 Y N -1.306 119.284 120.300 0.483 0.000 2.655 48 Y HA 0.638 5.168 4.550 -0.032 0.000 0.336 48 Y C -1.013 174.882 175.900 -0.008 0.000 1.154 48 Y CA -0.988 57.272 58.100 0.266 0.000 1.055 48 Y CB 1.751 40.364 38.460 0.255 0.000 1.295 48 Y HN 0.476 nan 8.280 nan 0.000 0.465 49 S N 0.687 116.197 115.700 -0.316 0.000 2.548 49 S HA 0.387 4.839 4.470 -0.030 0.000 0.276 49 S C -0.870 173.499 174.600 -0.386 0.000 1.129 49 S CA -0.513 57.381 58.200 -0.510 0.000 0.931 49 S CB 0.454 63.081 63.200 -0.955 0.000 1.068 49 S HN 0.919 nan 8.310 nan 0.000 0.480 50 Y N 3.241 123.322 120.300 -0.366 0.000 2.481 50 Y HA 0.736 5.273 4.550 -0.022 0.000 0.258 50 Y C 0.291 175.866 175.900 -0.542 0.000 1.103 50 Y CA -0.285 57.428 58.100 -0.645 0.000 1.287 50 Y CB 0.160 38.306 38.460 -0.523 0.000 1.108 50 Y HN 0.410 nan 8.280 nan 0.000 0.529 51 V N 0.467 119.919 119.914 -0.769 0.000 3.216 51 V HA 0.808 4.910 4.120 -0.030 0.000 0.302 51 V C -0.777 175.057 176.094 -0.434 0.000 1.286 51 V CA -1.125 60.869 62.300 -0.509 0.000 1.048 51 V CB 1.674 33.244 31.823 -0.421 0.000 1.081 51 V HN 0.407 nan 8.190 nan 0.000 0.442 52 A N 2.197 124.853 122.820 -0.274 0.000 2.483 52 A HA 0.471 4.773 4.320 -0.030 0.000 0.238 52 A C 0.682 178.156 177.584 -0.182 0.000 1.070 52 A CA 0.960 52.879 52.037 -0.197 0.000 0.770 52 A CB -0.240 18.684 19.000 -0.126 0.000 1.008 52 A HN 1.326 nan 8.150 nan 0.000 0.497 53 D N -1.061 119.259 120.400 -0.133 0.000 3.079 53 D HA -0.137 4.485 4.640 -0.030 0.000 0.214 53 D C 0.022 176.243 176.300 -0.132 0.000 1.145 53 D CA 1.865 55.804 54.000 -0.102 0.000 0.958 53 D CB -1.260 39.492 40.800 -0.080 0.000 1.117 53 D HN 0.604 nan 8.370 nan 0.000 0.416 54 S N -0.658 114.915 115.700 -0.212 0.000 2.571 54 S HA 0.583 5.035 4.470 -0.030 0.000 0.284 54 S C -0.714 173.723 174.600 -0.272 0.000 1.128 54 S CA -0.251 57.799 58.200 -0.250 0.000 0.970 54 S CB 1.891 64.867 63.200 -0.373 0.000 1.039 54 S HN 0.045 nan 8.310 nan 0.000 0.485 55 T N 4.092 118.551 114.554 -0.158 0.000 2.886 55 T HA 0.559 4.891 4.350 -0.030 0.000 0.292 55 T C -1.353 173.279 174.700 -0.114 0.000 1.012 55 T CA -0.885 61.151 62.100 -0.107 0.000 0.982 55 T CB 1.529 70.410 68.868 0.022 0.000 1.018 55 T HN 0.526 nan 8.240 nan 0.000 0.451 56 E N 1.831 121.893 120.200 -0.230 0.000 2.227 56 E HA 0.376 4.708 4.350 -0.030 0.000 0.268 56 E C -0.479 176.016 176.600 -0.176 0.000 0.907 56 E CA -0.865 55.349 56.400 -0.309 0.000 0.786 56 E CB 2.168 31.467 29.700 -0.669 0.000 1.191 56 E HN 0.452 nan 8.360 nan 0.000 0.411 57 K N 0.704 121.129 120.400 0.042 0.000 2.270 57 K HA 0.350 4.652 4.320 -0.030 0.000 0.276 57 K C 0.630 177.332 176.600 0.170 0.000 1.023 57 K CA -0.162 56.232 56.287 0.178 0.000 0.955 57 K CB 0.924 33.516 32.500 0.154 0.000 0.975 57 K HN 0.582 nan 8.250 nan 0.000 0.471 58 G N 1.110 109.973 108.800 0.105 0.000 2.882 58 G HA2 -0.023 3.919 3.960 -0.030 0.000 0.164 58 G HA3 -0.023 3.919 3.960 -0.030 0.000 0.164 58 G C 0.224 175.177 174.900 0.088 0.000 1.429 58 G CA -0.218 45.004 45.100 0.203 0.000 1.059 58 G HN 0.575 nan 8.290 nan 0.000 0.581 59 D N -0.106 120.324 120.400 0.051 0.000 2.123 59 D HA -0.040 4.582 4.640 -0.030 0.000 0.200 59 D C 1.194 177.504 176.300 0.018 0.000 0.976 59 D CA 1.101 55.125 54.000 0.041 0.000 0.831 59 D CB 0.145 40.972 40.800 0.045 0.000 0.974 59 D HN 0.365 nan 8.370 nan 0.000 0.469 60 I N -1.937 118.618 120.570 -0.025 0.000 2.668 60 I HA 0.296 4.447 4.170 -0.030 0.000 0.276 60 I C -2.487 173.586 176.117 -0.073 0.000 1.139 60 I CA -1.819 59.472 61.300 -0.015 0.000 1.133 60 I CB 2.165 40.174 38.000 0.016 0.000 1.327 60 I HN -0.328 nan 8.210 nan 0.000 0.520 61 P HA 0.175 nan 4.420 nan 0.000 0.239 61 P C 0.075 177.495 177.300 0.200 0.000 1.188 61 P CA 0.453 63.492 63.100 -0.103 0.000 0.794 61 P CB 0.253 31.922 31.700 -0.050 0.000 0.937 65 Y N 0.638 120.995 120.300 0.094 0.000 2.462 65 Y HA 0.736 5.267 4.550 -0.031 0.000 0.346 65 Y C 0.123 176.120 175.900 0.161 0.000 0.976 65 Y CA -0.871 57.301 58.100 0.119 0.000 1.044 65 Y CB 2.230 40.803 38.460 0.187 0.000 1.230 65 Y HN -0.190 nan 8.280 nan 0.000 0.455 66 K N 1.663 122.111 120.400 0.081 0.000 2.422 66 K HA 0.903 5.205 4.320 -0.030 0.000 0.251 66 K C -1.303 175.119 176.600 -0.297 0.000 0.933 66 K CA -0.965 55.221 56.287 -0.168 0.000 0.798 66 K CB 2.606 35.041 32.500 -0.107 0.000 1.238 66 K HN 0.725 nan 8.250 nan 0.000 0.428 67 A N 0.827 123.381 122.820 -0.444 0.000 2.423 67 A HA 0.783 5.085 4.320 -0.030 0.000 0.304 67 A C -1.203 176.291 177.584 -0.150 0.000 1.104 67 A CA -0.641 51.189 52.037 -0.346 0.000 0.757 67 A CB 1.989 20.758 19.000 -0.384 0.000 1.313 67 A HN 0.452 nan 8.150 nan 0.000 0.423 68 S N -0.696 114.959 115.700 -0.075 0.000 2.575 68 S HA 0.631 5.083 4.470 -0.030 0.000 0.278 68 S C -1.019 173.725 174.600 0.241 0.000 1.139 68 S CA -0.545 57.688 58.200 0.054 0.000 0.954 68 S CB 1.231 64.426 63.200 -0.008 0.000 1.054 68 S HN 0.806 nan 8.310 nan 0.000 0.483 69 R N 5.115 125.751 120.500 0.227 0.000 2.402 69 R HA 0.470 4.792 4.340 -0.030 0.000 0.290 69 R C -1.981 174.352 176.300 0.056 0.000 1.321 69 R CA -1.913 54.310 56.100 0.206 0.000 1.283 69 R CB 0.899 31.220 30.300 0.035 0.000 1.111 69 R HN 0.405 nan 8.270 nan 0.000 0.578 70 P HA -0.039 nan 4.420 nan 0.000 0.220 70 P C -0.388 176.912 177.300 -0.000 0.000 1.152 70 P CA 0.762 63.875 63.100 0.021 0.000 0.812 70 P CB 0.441 32.160 31.700 0.032 0.000 0.792 71 S N -2.533 113.168 115.700 0.002 0.000 2.705 71 S HA 0.252 4.704 4.470 -0.030 0.000 0.280 71 S C 1.022 175.591 174.600 -0.053 0.000 1.174 71 S CA -0.742 57.443 58.200 -0.025 0.000 0.823 71 S CB 1.507 64.702 63.200 -0.009 0.000 1.162 71 S HN -0.098 nan 8.310 nan 0.000 0.487 72 Q N -0.014 119.742 119.800 -0.072 0.000 2.167 72 Q HA -0.121 4.201 4.340 -0.030 0.000 0.202 72 Q C 1.155 177.088 176.000 -0.112 0.000 0.970 72 Q CA 1.835 57.579 55.803 -0.099 0.000 0.855 72 Q CB -0.169 28.518 28.738 -0.086 0.000 0.911 72 Q HN 0.775 nan 8.270 nan 0.000 0.438 73 E N 0.258 120.385 120.200 -0.122 0.000 2.158 73 E HA 0.011 4.343 4.350 -0.030 0.000 0.191 73 E C -0.234 176.253 176.600 -0.189 0.000 0.982 73 E CA 0.562 56.818 56.400 -0.239 0.000 0.823 73 E CB 0.235 29.737 29.700 -0.329 0.000 0.766 73 E HN 0.284 nan 8.360 nan 0.000 0.468 74 N N -0.285 118.396 118.700 -0.032 0.000 2.362 74 N HA 0.388 5.110 4.740 -0.030 0.000 0.298 74 N C -1.537 174.100 175.510 0.211 0.000 1.048 74 N CA -0.552 52.553 53.050 0.091 0.000 0.858 74 N CB 1.339 39.901 38.487 0.125 0.000 1.218 74 N HN -0.095 nan 8.380 nan 0.000 0.488 75 F N 1.632 121.621 119.950 0.065 0.000 2.745 75 F HA 0.408 4.919 4.527 -0.027 0.000 0.343 75 F C -0.994 175.031 175.800 0.375 0.000 1.196 75 F CA -0.794 57.288 58.000 0.135 0.000 1.021 75 F CB 0.789 39.818 39.000 0.048 0.000 1.297 75 F HN 0.278 nan 8.300 nan 0.000 0.486 76 S N 5.626 121.365 115.700 0.065 0.000 2.554 76 S HA 0.641 5.093 4.470 -0.030 0.000 0.278 76 S C -1.032 173.363 174.600 -0.342 0.000 1.242 76 S CA -0.515 57.670 58.200 -0.026 0.000 1.051 76 S CB 1.641 64.824 63.200 -0.030 0.000 0.986 76 S HN 0.587 nan 8.310 nan 0.000 0.502 77 L N 4.251 125.141 121.223 -0.556 0.000 2.298 77 L HA 0.610 4.932 4.340 -0.030 0.000 0.284 77 L C -1.285 175.298 176.870 -0.477 0.000 1.013 77 L CA -0.183 54.179 54.840 -0.795 0.000 0.824 77 L CB 0.463 41.565 42.059 -1.596 0.000 1.221 77 L HN 0.587 nan 8.230 nan 0.000 0.418 78 I N 5.906 126.290 120.570 -0.310 0.000 2.404 78 I HA 0.386 4.538 4.170 -0.030 0.000 0.293 78 I C -0.821 175.188 176.117 -0.180 0.000 0.992 78 I CA -0.619 60.550 61.300 -0.217 0.000 1.149 78 I CB 1.568 39.472 38.000 -0.161 0.000 1.315 78 I HN 0.398 nan 8.210 nan 0.000 0.446 79 L N 5.708 126.815 121.223 -0.192 0.000 2.295 79 L HA 0.448 4.770 4.340 -0.030 0.000 0.281 79 L C 0.949 177.727 176.870 -0.152 0.000 1.018 79 L CA -0.584 54.134 54.840 -0.204 0.000 0.841 79 L CB 1.396 43.304 42.059 -0.251 0.000 1.218 79 L HN 0.612 nan 8.230 nan 0.000 0.424 80 E N 3.062 123.184 120.200 -0.129 0.000 2.046 80 E HA 0.057 4.389 4.350 -0.030 0.000 0.190 80 E C 0.206 176.754 176.600 -0.087 0.000 0.982 80 E CA 1.201 57.545 56.400 -0.094 0.000 0.800 80 E CB 0.302 29.957 29.700 -0.074 0.000 0.756 80 E HN 0.502 nan 8.360 nan 0.000 0.449 81 L N 1.024 122.188 121.223 -0.099 0.000 2.353 81 L HA 0.380 4.702 4.340 -0.030 0.000 0.270 81 L C -0.482 176.326 176.870 -0.103 0.000 1.003 81 L CA -0.735 54.056 54.840 -0.082 0.000 0.862 81 L CB 1.774 43.796 42.059 -0.061 0.000 1.221 81 L HN -0.119 nan 8.230 nan 0.000 0.430 82 A N 2.587 125.353 122.820 -0.089 0.000 2.450 82 A HA 0.607 4.909 4.320 -0.030 0.000 0.255 82 A C 0.372 177.925 177.584 -0.052 0.000 1.096 82 A CA -0.130 51.855 52.037 -0.087 0.000 0.778 82 A CB 0.340 19.300 19.000 -0.066 0.000 1.031 82 A HN 0.686 nan 8.150 nan 0.000 0.494 83 S N 1.891 117.562 115.700 -0.047 0.000 2.689 83 S HA 0.588 5.039 4.470 -0.030 0.000 0.306 83 S C 0.698 175.313 174.600 0.026 0.000 1.104 83 S CA -0.795 57.400 58.200 -0.009 0.000 0.973 83 S CB 0.951 64.142 63.200 -0.015 0.000 1.121 83 S HN 0.498 nan 8.310 nan 0.000 0.523 84 L N 1.345 122.596 121.223 0.046 0.000 2.191 84 L HA -0.074 4.248 4.340 -0.030 0.000 0.212 84 L C 2.670 179.591 176.870 0.085 0.000 1.103 84 L CA 1.393 56.277 54.840 0.072 0.000 0.769 84 L CB -0.604 41.503 42.059 0.080 0.000 0.908 84 L HN 0.941 nan 8.230 nan 0.000 0.438 85 S N -1.453 114.292 115.700 0.076 0.000 2.561 85 S HA -0.125 4.327 4.470 -0.030 0.000 0.225 85 S C 1.565 176.242 174.600 0.129 0.000 0.977 85 S CA 0.322 58.578 58.200 0.093 0.000 0.926 85 S CB -0.155 63.095 63.200 0.083 0.000 0.769 85 S HN 0.508 nan 8.310 nan 0.000 0.533 86 Q N 1.188 121.067 119.800 0.131 0.000 2.320 86 Q HA 0.148 4.470 4.340 -0.030 0.000 0.201 86 Q C -0.435 175.725 176.000 0.267 0.000 0.910 86 Q CA 0.050 55.988 55.803 0.226 0.000 0.946 86 Q CB 0.178 28.984 28.738 0.112 0.000 1.062 86 Q HN 0.400 nan 8.270 nan 0.000 0.503 87 T N 1.744 116.404 114.554 0.177 0.000 2.743 87 T HA 0.434 4.766 4.350 -0.030 0.000 0.290 87 T C -0.267 174.505 174.700 0.119 0.000 0.908 87 T CA -0.088 62.110 62.100 0.163 0.000 1.092 87 T CB 0.470 69.417 68.868 0.132 0.000 0.882 87 T HN 0.260 nan 8.240 nan 0.000 0.531 88 A N 3.120 126.004 122.820 0.107 0.000 2.536 88 A HA 0.726 5.028 4.320 -0.030 0.000 0.293 88 A C -1.219 176.294 177.584 -0.118 0.000 1.119 88 A CA -0.770 51.214 52.037 -0.089 0.000 0.654 88 A CB 1.063 19.868 19.000 -0.324 0.000 1.291 88 A HN 0.487 nan 8.150 nan 0.000 0.439 89 V N 1.180 120.979 119.914 -0.192 0.000 2.350 89 V HA 0.397 4.499 4.120 -0.030 0.000 0.276 89 V C -1.338 174.589 176.094 -0.279 0.000 1.028 89 V CA -0.140 62.046 62.300 -0.191 0.000 0.860 89 V CB 0.201 31.927 31.823 -0.162 0.000 0.990 89 V HN 0.621 nan 8.190 nan 0.000 0.453 90 Y N 4.784 125.004 120.300 -0.133 0.000 2.341 90 Y HA 0.588 5.120 4.550 -0.030 0.000 0.340 90 Y C -0.108 175.831 175.900 0.064 0.000 0.997 90 Y CA -0.507 57.648 58.100 0.092 0.000 1.149 90 Y CB 0.977 39.521 38.460 0.140 0.000 1.171 90 Y HN 0.501 nan 8.280 nan 0.000 0.494 91 F N 1.999 122.277 119.950 0.547 0.000 2.450 91 F HA 0.499 5.007 4.527 -0.032 0.000 0.332 91 F C -0.065 175.961 175.800 0.376 0.000 1.093 91 F CA -0.872 57.400 58.000 0.452 0.000 1.003 91 F CB 1.216 40.461 39.000 0.408 0.000 1.151 91 F HN 0.386 nan 8.300 nan 0.000 0.474 92 c N 3.616 122.330 118.600 0.191 0.000 2.298 92 c HA 0.900 5.452 4.570 -0.030 0.000 0.323 92 c C -0.032 174.012 174.090 -0.078 0.000 1.284 92 c CA -0.310 55.807 56.329 -0.352 0.000 1.577 92 c CB -1.019 40.945 42.510 -0.909 0.000 2.249 92 c HN 0.901 nan 8.230 nan 0.000 0.497 93 A N 4.365 127.128 122.820 -0.095 0.000 2.311 93 A HA 0.900 5.202 4.320 -0.030 0.000 0.334 93 A C -0.398 177.187 177.584 0.003 0.000 1.139 93 A CA -0.344 51.523 52.037 -0.284 0.000 0.830 93 A CB 1.478 20.090 19.000 -0.645 0.000 1.234 93 A HN 1.148 nan 8.150 nan 0.000 0.483 94 S N -0.427 115.282 115.700 0.015 0.000 2.546 94 S HA 0.758 5.210 4.470 -0.030 0.000 0.272 94 S C -0.747 173.894 174.600 0.069 0.000 1.140 94 S CA 0.225 58.479 58.200 0.089 0.000 0.920 94 S CB 1.155 64.438 63.200 0.138 0.000 1.083 94 S HN 2.154 nan 8.310 nan 0.000 0.476 95 S N 2.673 118.331 115.700 -0.070 0.000 2.596 95 S HA 0.672 5.124 4.470 -0.030 0.000 0.270 95 S C -0.977 173.375 174.600 -0.412 0.000 1.155 95 S CA -0.814 57.156 58.200 -0.383 0.000 0.827 95 S CB 1.251 64.351 63.200 -0.166 0.000 1.130 95 S HN 0.740 nan 8.310 nan 0.000 0.467 96 D N 0.546 120.646 120.400 -0.500 0.000 2.446 96 D HA 0.164 4.786 4.640 -0.030 0.000 0.288 96 D C 1.840 178.018 176.300 -0.203 0.000 1.195 96 D CA -0.496 53.462 54.000 -0.069 0.000 1.095 96 D CB -0.593 40.219 40.800 0.020 0.000 1.153 96 D HN 0.800 nan 8.370 nan 0.000 0.568 97 W N -0.191 121.055 121.300 -0.090 0.000 2.374 97 W HA -0.012 4.626 4.660 -0.037 0.000 0.288 97 W C 0.138 176.447 176.519 -0.350 0.000 1.218 97 W CA -0.092 57.118 57.345 -0.225 0.000 1.245 97 W CB -1.260 28.192 29.460 -0.013 0.000 1.126 97 W HN -0.142 nan 8.180 nan 0.000 0.545 98 V N 4.063 123.315 119.914 -1.102 0.000 2.266 98 V HA -0.085 4.017 4.120 -0.030 0.000 0.240 98 V C 1.636 177.205 176.094 -0.874 0.000 1.225 98 V CA 1.065 62.683 62.300 -1.137 0.000 1.237 98 V CB -0.700 30.308 31.823 -1.359 0.000 1.343 98 V HN 0.253 nan 8.190 nan 0.000 0.496 99 S N 2.347 117.667 115.700 -0.634 0.000 2.603 99 S HA 0.027 4.479 4.470 -0.030 0.000 0.220 99 S C 0.590 174.991 174.600 -0.332 0.000 0.967 99 S CA -0.214 57.719 58.200 -0.445 0.000 0.920 99 S CB -0.477 62.499 63.200 -0.373 0.000 0.773 99 S HN 0.727 nan 8.310 nan 0.000 0.529 106 Q N 2.507 122.046 119.800 -0.436 0.000 2.256 106 Q HA 0.382 4.704 4.340 -0.030 0.000 0.257 106 Q C -1.191 174.531 176.000 -0.463 0.000 0.936 106 Q CA -0.745 54.806 55.803 -0.419 0.000 0.903 106 Q CB 1.751 30.227 28.738 -0.437 0.000 1.263 106 Q HN 0.396 nan 8.270 nan 0.000 0.440 107 Y N 1.550 121.753 120.300 -0.162 0.000 2.335 107 Y HA 0.351 4.883 4.550 -0.030 0.000 0.339 107 Y C -0.459 175.383 175.900 -0.097 0.000 0.987 107 Y CA -0.532 57.552 58.100 -0.027 0.000 1.140 107 Y CB 0.636 39.114 38.460 0.029 0.000 1.173 107 Y HN 0.493 nan 8.280 nan 0.000 0.486 108 F N 1.052 121.076 119.950 0.124 0.000 2.403 108 F HA 0.654 5.166 4.527 -0.025 0.000 0.326 108 F C 1.058 176.945 175.800 0.146 0.000 1.081 108 F CA -0.634 57.430 58.000 0.106 0.000 1.041 108 F CB 1.083 40.080 39.000 -0.005 0.000 1.234 108 F HN 0.557 nan 8.300 nan 0.000 0.503 109 G N 0.833 109.851 108.800 0.364 0.000 2.557 109 G HA2 0.359 4.301 3.960 -0.030 0.000 0.292 109 G HA3 0.359 4.301 3.960 -0.030 0.000 0.292 109 G C -1.941 173.162 174.900 0.337 0.000 1.237 109 G CA -1.095 44.166 45.100 0.268 0.000 0.978 109 G HN 0.445 nan 8.290 nan 0.000 0.498 110 P HA 0.127 nan 4.420 nan 0.000 0.223 110 P C 0.874 178.269 177.300 0.157 0.000 1.151 110 P CA 1.373 64.585 63.100 0.186 0.000 0.787 110 P CB 0.170 31.930 31.700 0.101 0.000 0.788 111 G N -1.347 107.479 108.800 0.043 0.000 2.629 111 G HA2 0.008 3.950 3.960 -0.030 0.000 0.686 111 G HA3 0.008 3.950 3.960 -0.030 0.000 0.686 111 G C -1.126 173.647 174.900 -0.211 0.000 1.232 111 G CA -0.706 44.163 45.100 -0.384 0.000 0.803 111 G HN 0.115 nan 8.290 nan 0.000 0.638 112 T N 1.697 116.113 114.554 -0.230 0.000 3.050 112 T HA 0.511 4.843 4.350 -0.030 0.000 0.310 112 T C 0.214 174.859 174.700 -0.092 0.000 0.978 112 T CA -0.739 61.307 62.100 -0.091 0.000 1.013 112 T CB 1.080 69.975 68.868 0.045 0.000 1.000 112 T HN 0.666 nan 8.240 nan 0.000 0.447 113 R N 2.356 122.744 120.500 -0.187 0.000 2.267 113 R HA 0.495 4.817 4.340 -0.030 0.000 0.319 113 R C -0.809 175.430 176.300 -0.100 0.000 1.067 113 R CA -0.713 55.249 56.100 -0.229 0.000 0.936 113 R CB 0.682 30.660 30.300 -0.537 0.000 1.006 113 R HN 0.329 nan 8.270 nan 0.000 0.452 114 L N 2.537 123.808 121.223 0.081 0.000 2.356 114 L HA 0.459 4.781 4.340 -0.030 0.000 0.277 114 L C -0.683 176.301 176.870 0.190 0.000 0.996 114 L CA 0.089 55.025 54.840 0.159 0.000 0.822 114 L CB 2.298 44.453 42.059 0.160 0.000 1.256 114 L HN 0.531 nan 8.230 nan 0.000 0.413 115 T N 4.412 119.069 114.554 0.172 0.000 2.773 115 T HA 0.885 5.217 4.350 -0.030 0.000 0.278 115 T C -1.164 173.553 174.700 0.029 0.000 1.011 115 T CA -0.750 61.406 62.100 0.094 0.000 1.014 115 T CB 1.529 70.408 68.868 0.018 0.000 1.293 115 T HN 0.551 nan 8.240 nan 0.000 0.554 116 L N -0.110 121.135 121.223 0.037 0.000 2.940 116 L HA 0.228 4.550 4.340 -0.030 0.000 0.247 116 L C 0.612 177.515 176.870 0.056 0.000 0.970 116 L CA -0.739 54.140 54.840 0.065 0.000 1.003 116 L CB 1.839 43.932 42.059 0.057 0.000 1.552 116 L HN 0.643 nan 8.230 nan 0.000 0.432 117 E N 0.044 120.284 120.200 0.067 0.000 2.107 117 E HA -0.112 4.220 4.350 -0.030 0.000 0.191 117 E C -0.284 176.335 176.600 0.032 0.000 0.982 117 E CA 1.258 57.689 56.400 0.050 0.000 0.809 117 E CB 0.272 30.011 29.700 0.066 0.000 0.756 117 E HN 0.516 nan 8.360 nan 0.000 0.459 118 D N -1.694 118.718 120.400 0.020 0.000 2.423 118 D HA 0.242 4.863 4.640 -0.030 0.000 0.235 118 D C 0.159 176.487 176.300 0.046 0.000 1.011 118 D CA -0.462 53.545 54.000 0.012 0.000 0.963 118 D CB 1.731 42.518 40.800 -0.022 0.000 1.349 118 D HN -0.169 nan 8.370 nan 0.000 0.508 119 L N 1.201 122.473 121.223 0.081 0.000 2.515 119 L HA 0.282 4.604 4.340 -0.030 0.000 0.223 119 L C 2.180 179.245 176.870 0.324 0.000 1.079 119 L CA -0.060 54.902 54.840 0.202 0.000 0.857 119 L CB 0.027 42.244 42.059 0.262 0.000 1.050 119 L HN 0.308 nan 8.230 nan 0.000 0.476 120 R N 0.294 120.886 120.500 0.153 0.000 2.120 120 R HA -0.108 4.214 4.340 -0.030 0.000 0.234 120 R C 1.676 178.109 176.300 0.222 0.000 1.123 120 R CA 1.125 57.319 56.100 0.157 0.000 0.975 120 R CB -0.329 29.959 30.300 -0.020 0.000 0.866 120 R HN 0.393 nan 8.270 nan 0.000 0.446 121 N N 0.560 119.330 118.700 0.116 0.000 2.381 121 N HA -0.066 4.655 4.740 -0.030 0.000 0.182 121 N C 0.198 175.914 175.510 0.344 0.000 1.025 121 N CA 0.555 53.646 53.050 0.069 0.000 0.888 121 N CB -0.032 38.277 38.487 -0.298 0.000 0.965 121 N HN -0.033 nan 8.380 nan 0.000 0.438 122 V N 1.395 121.539 119.914 0.382 0.000 2.493 122 V HA 0.066 4.168 4.120 -0.030 0.000 0.292 122 V C 0.708 176.968 176.094 0.276 0.000 1.016 122 V CA 0.385 62.898 62.300 0.354 0.000 1.097 122 V CB 0.509 32.455 31.823 0.205 0.000 0.947 122 V HN 0.128 nan 8.190 nan 0.000 0.479 123 T N 6.890 121.605 114.554 0.268 0.000 2.993 123 T HA 0.530 4.862 4.350 -0.030 0.000 0.312 123 T C -2.982 171.604 174.700 -0.190 0.000 1.115 123 T CA -1.678 60.473 62.100 0.086 0.000 1.027 123 T CB 2.320 71.256 68.868 0.113 0.000 1.116 123 T HN 0.397 nan 8.240 nan 0.000 0.464 124 P HA 0.337 nan 4.420 nan 0.000 0.272 124 P C -2.581 174.501 177.300 -0.363 0.000 1.223 124 P CA -1.302 61.338 63.100 -0.767 0.000 0.784 124 P CB -0.125 31.326 31.700 -0.416 0.000 0.923 125 P HA 0.137 nan 4.420 nan 0.000 0.274 125 P C -0.729 176.556 177.300 -0.024 0.000 1.237 125 P CA -0.000 63.083 63.100 -0.028 0.000 0.793 125 P CB 0.572 32.170 31.700 -0.169 0.000 0.977 126 K N 1.522 121.958 120.400 0.060 0.000 2.404 126 K HA 0.324 4.626 4.320 -0.030 0.000 0.257 126 K C -0.775 175.853 176.600 0.047 0.000 1.026 126 K CA -0.801 55.507 56.287 0.035 0.000 0.951 126 K CB 1.093 33.621 32.500 0.046 0.000 1.203 126 K HN 0.218 nan 8.250 nan 0.000 0.446 127 V N 2.630 122.548 119.914 0.007 0.000 2.408 127 V HA 0.179 4.281 4.120 -0.030 0.000 0.267 127 V C 0.239 176.329 176.094 -0.006 0.000 1.047 127 V CA -0.275 62.026 62.300 0.002 0.000 0.937 127 V CB 1.020 32.817 31.823 -0.044 0.000 0.999 127 V HN 0.567 nan 8.190 nan 0.000 0.472 128 S N 5.434 121.139 115.700 0.008 0.000 2.473 128 S HA 0.644 5.096 4.470 -0.030 0.000 0.307 128 S C -0.683 173.862 174.600 -0.093 0.000 1.094 128 S CA -0.484 57.663 58.200 -0.089 0.000 1.070 128 S CB 1.650 64.750 63.200 -0.167 0.000 1.019 128 S HN 0.558 nan 8.310 nan 0.000 0.480 129 L N 3.927 125.072 121.223 -0.131 0.000 2.272 129 L HA 0.616 4.938 4.340 -0.030 0.000 0.289 129 L C -1.549 175.242 176.870 -0.132 0.000 1.032 129 L CA -0.239 54.597 54.840 -0.007 0.000 0.810 129 L CB -0.024 42.086 42.059 0.084 0.000 1.205 129 L HN 0.513 nan 8.230 nan 0.000 0.422 130 F N 3.180 123.180 119.950 0.082 0.000 2.408 130 F HA 0.424 4.933 4.527 -0.030 0.000 0.344 130 F C 0.679 176.476 175.800 -0.005 0.000 1.112 130 F CA -0.443 57.584 58.000 0.044 0.000 1.096 130 F CB 1.086 40.101 39.000 0.026 0.000 1.129 130 F HN 0.469 nan 8.300 nan 0.000 0.486 131 E N 3.955 124.237 120.200 0.136 0.000 2.301 131 E HA 0.281 4.613 4.350 -0.030 0.000 0.275 131 E C -2.171 174.352 176.600 -0.128 0.000 1.030 131 E CA -1.907 54.486 56.400 -0.011 0.000 0.852 131 E CB 0.568 30.348 29.700 0.133 0.000 1.060 131 E HN 0.290 nan 8.360 nan 0.000 0.401 132 P HA -0.052 nan 4.420 nan 0.000 0.268 132 P C -0.629 176.544 177.300 -0.211 0.000 1.208 132 P CA -0.021 62.827 63.100 -0.420 0.000 0.777 132 P CB 0.630 31.832 31.700 -0.830 0.000 0.875 133 S N 0.889 116.503 115.700 -0.142 0.000 2.545 133 S HA 0.108 4.560 4.470 -0.030 0.000 0.275 133 S C 1.030 175.609 174.600 -0.035 0.000 1.299 133 S CA -0.468 57.699 58.200 -0.055 0.000 1.048 133 S CB 0.186 63.359 63.200 -0.044 0.000 0.938 133 S HN 0.255 nan 8.310 nan 0.000 0.496 134 K N 3.128 123.546 120.400 0.029 0.000 2.365 134 K HA 0.029 4.330 4.320 -0.030 0.000 0.199 134 K C 1.967 178.598 176.600 0.052 0.000 1.045 134 K CA 0.951 57.282 56.287 0.073 0.000 0.962 134 K CB -0.137 32.430 32.500 0.111 0.000 0.759 134 K HN 0.664 nan 8.250 nan 0.000 0.469 135 A N 1.298 124.132 122.820 0.025 0.000 2.014 135 A HA -0.162 4.140 4.320 -0.030 0.000 0.218 135 A C 1.992 179.579 177.584 0.004 0.000 1.163 135 A CA 1.168 53.215 52.037 0.017 0.000 0.652 135 A CB -0.178 18.826 19.000 0.007 0.000 0.808 135 A HN 0.321 nan 8.150 nan 0.000 0.449 136 E N -0.111 120.078 120.200 -0.017 0.000 2.112 136 E HA -0.094 4.238 4.350 -0.030 0.000 0.190 136 E C 1.757 178.344 176.600 -0.022 0.000 0.979 136 E CA 0.927 57.305 56.400 -0.036 0.000 0.814 136 E CB -0.142 29.511 29.700 -0.077 0.000 0.762 136 E HN 0.682 nan 8.360 nan 0.000 0.460 137 I N 0.810 121.376 120.570 -0.006 0.000 2.353 137 I HA -0.161 3.991 4.170 -0.030 0.000 0.248 137 I C 2.410 178.576 176.117 0.081 0.000 1.119 137 I CA 0.989 62.310 61.300 0.035 0.000 1.417 137 I CB -0.164 37.883 38.000 0.079 0.000 1.078 137 I HN 0.090 nan 8.210 nan 0.000 0.421 138 A N 0.374 123.241 122.820 0.078 0.000 2.167 138 A HA -0.033 4.269 4.320 -0.030 0.000 0.214 138 A C 1.885 179.497 177.584 0.047 0.000 1.151 138 A CA 1.093 53.174 52.037 0.074 0.000 0.735 138 A CB -0.293 18.747 19.000 0.068 0.000 0.802 138 A HN 0.380 nan 8.150 nan 0.000 0.467 139 N N -0.753 117.966 118.700 0.031 0.000 2.545 139 N HA 0.074 4.796 4.740 -0.030 0.000 0.190 139 N C 1.126 176.644 175.510 0.013 0.000 1.043 139 N CA 0.836 53.897 53.050 0.018 0.000 0.879 139 N CB 0.025 38.517 38.487 0.009 0.000 1.210 139 N HN 0.415 nan 8.380 nan 0.000 0.437 140 K N 0.483 120.887 120.400 0.007 0.000 2.355 140 K HA 0.175 4.477 4.320 -0.030 0.000 0.198 140 K C -0.390 176.213 176.600 0.006 0.000 1.039 140 K CA 0.045 56.331 56.287 -0.001 0.000 1.075 140 K CB 0.725 33.214 32.500 -0.018 0.000 0.870 140 K HN -0.142 nan 8.250 nan 0.000 0.540 141 Q N 0.635 120.448 119.800 0.022 0.000 2.481 141 Q HA -0.189 4.133 4.340 -0.030 0.000 0.272 141 Q C -1.281 174.732 176.000 0.021 0.000 1.157 141 Q CA 1.168 56.995 55.803 0.041 0.000 0.935 141 Q CB -1.387 27.381 28.738 0.050 0.000 1.338 141 Q HN 0.188 nan 8.270 nan 0.000 0.494 142 K N -0.913 119.478 120.400 -0.015 0.000 2.502 142 K HA 0.851 5.153 4.320 -0.030 0.000 0.257 142 K C -1.144 175.386 176.600 -0.116 0.000 0.938 142 K CA -0.316 55.940 56.287 -0.051 0.000 0.819 142 K CB 2.071 34.536 32.500 -0.060 0.000 1.333 142 K HN 0.084 nan 8.250 nan 0.000 0.434 143 A N 1.380 124.094 122.820 -0.177 0.000 2.330 143 A HA 0.560 4.862 4.320 -0.030 0.000 0.313 143 A C -0.830 176.531 177.584 -0.373 0.000 1.124 143 A CA -0.618 51.207 52.037 -0.353 0.000 0.774 143 A CB 1.013 19.667 19.000 -0.576 0.000 1.198 143 A HN 0.545 nan 8.150 nan 0.000 0.465 144 T N 3.551 117.885 114.554 -0.368 0.000 2.821 144 T HA 0.469 4.801 4.350 -0.030 0.000 0.307 144 T C -0.410 174.082 174.700 -0.346 0.000 1.034 144 T CA -0.135 61.777 62.100 -0.313 0.000 0.953 144 T CB 0.049 68.794 68.868 -0.204 0.000 0.968 144 T HN 0.378 nan 8.240 nan 0.000 0.462 145 L N 3.678 124.659 121.223 -0.403 0.000 2.290 145 L HA 0.463 4.785 4.340 -0.030 0.000 0.284 145 L C -0.032 176.812 176.870 -0.045 0.000 1.078 145 L CA -0.319 54.349 54.840 -0.287 0.000 0.815 145 L CB 0.974 42.804 42.059 -0.380 0.000 1.162 145 L HN 0.367 nan 8.230 nan 0.000 0.435 146 V N 2.601 122.590 119.914 0.124 0.000 2.417 146 V HA 0.328 4.430 4.120 -0.030 0.000 0.291 146 V C -0.192 176.142 176.094 0.400 0.000 1.024 146 V CA -0.695 61.749 62.300 0.240 0.000 0.861 146 V CB 1.713 33.589 31.823 0.088 0.000 0.985 146 V HN 0.897 nan 8.190 nan 0.000 0.436 147 c N 6.544 125.401 118.600 0.428 0.000 2.365 147 c HA 0.831 5.383 4.570 -0.030 0.000 0.351 147 c C -0.430 173.795 174.090 0.224 0.000 1.240 147 c CA -0.418 56.060 56.329 0.249 0.000 2.062 147 c CB 0.591 43.053 42.510 -0.080 0.000 2.387 147 c HN 0.822 nan 8.230 nan 0.000 0.537 148 L N 5.585 126.950 121.223 0.235 0.000 2.446 148 L HA 0.674 4.996 4.340 -0.030 0.000 0.268 148 L C -0.128 176.860 176.870 0.195 0.000 0.975 148 L CA -0.006 54.978 54.840 0.241 0.000 0.848 148 L CB 1.224 43.500 42.059 0.361 0.000 1.225 148 L HN 0.867 nan 8.230 nan 0.000 0.410 149 A N 5.782 128.720 122.820 0.197 0.000 2.260 149 A HA 0.877 5.179 4.320 -0.030 0.000 0.308 149 A C -0.206 177.622 177.584 0.405 0.000 1.254 149 A CA -0.458 51.716 52.037 0.229 0.000 0.874 149 A CB 0.429 19.499 19.000 0.116 0.000 1.153 149 A HN 0.749 nan 8.150 nan 0.000 0.527 150 R N 0.901 121.609 120.500 0.347 0.000 2.837 150 R HA 0.612 4.934 4.340 -0.030 0.000 0.271 150 R C 0.579 177.029 176.300 0.251 0.000 0.993 150 R CA -0.207 56.058 56.100 0.274 0.000 0.931 150 R CB 1.937 32.337 30.300 0.168 0.000 1.206 150 R HN 1.556 nan 8.270 nan 0.000 0.474 151 G N 1.484 110.350 108.800 0.110 0.000 2.198 151 G HA2 -0.270 3.672 3.960 -0.030 0.000 0.260 151 G HA3 -0.270 3.672 3.960 -0.030 0.000 0.260 151 G C -0.283 174.697 174.900 0.133 0.000 1.025 151 G CA 0.797 45.939 45.100 0.071 0.000 0.769 151 G HN 0.495 nan 8.290 nan 0.000 0.507 152 F N -1.111 118.912 119.950 0.121 0.000 2.436 152 F HA 0.859 5.367 4.527 -0.030 0.000 0.340 152 F C -0.056 175.993 175.800 0.414 0.000 1.113 152 F CA -2.609 55.467 58.000 0.127 0.000 1.022 152 F CB 0.993 40.005 39.000 0.020 0.000 1.128 152 F HN -0.043 nan 8.300 nan 0.000 0.466 153 F N 3.552 123.685 119.950 0.305 0.000 2.452 153 F HA 0.678 5.187 4.527 -0.029 0.000 0.353 153 F C -2.123 173.991 175.800 0.524 0.000 1.089 153 F CA -2.884 55.339 58.000 0.372 0.000 1.080 153 F CB 0.624 39.764 39.000 0.233 0.000 1.399 153 F HN 0.353 nan 8.300 nan 0.000 0.492 154 P HA -0.217 nan 4.420 nan 0.000 0.261 154 P C -0.525 176.845 177.300 0.116 0.000 1.101 154 P CA 0.962 63.877 63.100 -0.308 0.000 0.751 154 P CB 0.048 31.361 31.700 -0.645 0.000 0.683 155 D N 1.943 122.300 120.400 -0.072 0.000 2.644 155 D HA -0.123 4.499 4.640 -0.030 0.000 0.252 155 D C 0.066 176.529 176.300 0.272 0.000 1.254 155 D CA 0.348 54.378 54.000 0.050 0.000 0.884 155 D CB -1.086 39.292 40.800 -0.704 0.000 1.034 155 D HN 0.579 nan 8.370 nan 0.000 0.473 156 H N 0.298 119.392 119.070 0.041 0.000 2.745 156 H HA 0.315 4.853 4.556 -0.030 0.000 0.235 156 H C 0.039 175.409 175.328 0.071 0.000 1.815 156 H CA -0.791 55.255 56.048 -0.004 0.000 1.321 156 H CB 0.261 29.963 29.762 -0.099 0.000 1.716 156 H HN 0.113 nan 8.280 nan 0.000 0.546 157 V N -0.500 119.513 119.914 0.167 0.000 2.914 157 V HA 0.509 4.611 4.120 -0.030 0.000 0.314 157 V C -0.372 175.754 176.094 0.053 0.000 1.084 157 V CA -1.107 61.222 62.300 0.047 0.000 0.963 157 V CB 2.938 34.654 31.823 -0.180 0.000 1.025 157 V HN 0.444 nan 8.190 nan 0.000 0.432 158 E N 2.592 122.802 120.200 0.017 0.000 2.244 158 E HA 0.530 4.862 4.350 -0.030 0.000 0.260 158 E C -1.420 175.174 176.600 -0.010 0.000 0.884 158 E CA -0.519 55.902 56.400 0.034 0.000 0.777 158 E CB 2.737 32.491 29.700 0.090 0.000 1.197 158 E HN 0.756 nan 8.360 nan 0.000 0.416 159 L N 2.838 124.051 121.223 -0.016 0.000 2.307 159 L HA 0.482 4.804 4.340 -0.030 0.000 0.282 159 L C -0.717 176.116 176.870 -0.062 0.000 1.051 159 L CA -0.114 54.685 54.840 -0.067 0.000 0.804 159 L CB 0.914 42.925 42.059 -0.079 0.000 1.197 159 L HN 0.591 nan 8.230 nan 0.000 0.431 160 S N 2.010 117.648 115.700 -0.104 0.000 2.548 160 S HA 0.509 4.961 4.470 -0.030 0.000 0.276 160 S C -1.422 173.069 174.600 -0.183 0.000 1.129 160 S CA -0.857 57.277 58.200 -0.109 0.000 0.931 160 S CB 0.817 64.017 63.200 -0.001 0.000 1.068 160 S HN 0.552 nan 8.310 nan 0.000 0.480 161 W N 1.225 122.395 121.300 -0.216 0.000 2.376 161 W HA 0.666 5.308 4.660 -0.030 0.000 0.322 161 W C -1.108 175.179 176.519 -0.386 0.000 1.160 161 W CA -0.184 57.072 57.345 -0.148 0.000 1.218 161 W CB 1.222 30.609 29.460 -0.121 0.000 1.205 161 W HN 0.698 nan 8.180 nan 0.000 0.559 162 W N 3.237 124.672 121.300 0.225 0.000 2.587 162 W HA 0.542 5.183 4.660 -0.031 0.000 0.324 162 W C -1.382 175.142 176.519 0.009 0.000 1.008 162 W CA -0.788 56.590 57.345 0.055 0.000 1.265 162 W CB 1.063 30.499 29.460 -0.039 0.000 1.328 162 W HN -0.188 nan 8.180 nan 0.000 0.432 163 V N 4.801 124.803 119.914 0.146 0.000 2.409 163 V HA 0.270 4.372 4.120 -0.030 0.000 0.291 163 V C 0.175 176.282 176.094 0.022 0.000 1.020 163 V CA -0.984 61.325 62.300 0.016 0.000 0.848 163 V CB 1.401 33.257 31.823 0.055 0.000 0.990 163 V HN 0.699 nan 8.190 nan 0.000 0.430 164 N N 4.100 122.769 118.700 -0.052 0.000 2.714 164 N HA -0.221 4.501 4.740 -0.030 0.000 0.250 164 N C 1.165 176.744 175.510 0.115 0.000 1.117 164 N CA 1.565 54.637 53.050 0.036 0.000 0.719 164 N CB -1.138 37.375 38.487 0.043 0.000 1.081 164 N HN 1.507 nan 8.380 nan 0.000 0.557 165 G N -1.388 107.510 108.800 0.163 0.000 2.195 165 G HA2 -0.334 3.608 3.960 -0.030 0.000 0.246 165 G HA3 -0.334 3.608 3.960 -0.030 0.000 0.246 165 G C -0.011 175.133 174.900 0.407 0.000 0.984 165 G CA 0.765 46.005 45.100 0.233 0.000 0.633 165 G HN 0.486 nan 8.290 nan 0.000 0.525 166 K N 0.727 121.313 120.400 0.311 0.000 2.164 166 K HA 0.451 4.753 4.320 -0.030 0.000 0.258 166 K C -0.191 176.363 176.600 -0.078 0.000 0.951 166 K CA -0.658 55.746 56.287 0.195 0.000 0.844 166 K CB 1.901 34.449 32.500 0.079 0.000 1.099 166 K HN 0.260 nan 8.250 nan 0.000 0.435 167 E N 2.849 122.708 120.200 -0.569 0.000 2.257 167 E HA 0.087 4.419 4.350 -0.030 0.000 0.278 167 E C -0.593 175.660 176.600 -0.579 0.000 1.049 167 E CA -0.553 55.184 56.400 -1.106 0.000 0.876 167 E CB 0.661 29.540 29.700 -1.368 0.000 1.035 167 E HN 0.346 nan 8.360 nan 0.000 0.419 168 V N 2.737 122.348 119.914 -0.505 0.000 2.630 168 V HA 0.358 4.460 4.120 -0.030 0.000 0.305 168 V C 0.309 176.121 176.094 -0.469 0.000 1.046 168 V CA -0.484 61.618 62.300 -0.329 0.000 0.934 168 V CB 1.704 33.425 31.823 -0.170 0.000 1.003 168 V HN 0.792 nan 8.190 nan 0.000 0.451 169 H N 0.884 119.900 119.070 -0.090 0.000 3.170 169 H HA 0.283 4.821 4.556 -0.030 0.000 0.264 169 H C 1.051 176.338 175.328 -0.069 0.000 1.113 169 H CA 0.462 56.473 56.048 -0.061 0.000 1.194 169 H CB 1.163 30.892 29.762 -0.055 0.000 1.553 169 H HN 0.705 nan 8.280 nan 0.000 0.538 170 S N 0.426 116.120 115.700 -0.009 0.000 2.510 170 S HA 0.320 4.772 4.470 -0.030 0.000 0.279 170 S C 1.218 175.749 174.600 -0.115 0.000 1.284 170 S CA 0.598 58.762 58.200 -0.059 0.000 1.059 170 S CB 0.105 63.253 63.200 -0.088 0.000 0.901 170 S HN 0.699 nan 8.310 nan 0.000 0.491 171 G N 3.264 112.003 108.800 -0.101 0.000 2.295 171 G HA2 -0.179 3.762 3.960 -0.030 0.000 0.287 171 G HA3 -0.179 3.762 3.960 -0.030 0.000 0.287 171 G C -0.154 174.644 174.900 -0.170 0.000 1.055 171 G CA 0.299 45.318 45.100 -0.134 0.000 0.922 171 G HN 1.006 nan 8.290 nan 0.000 0.503 172 V N -0.270 119.585 119.914 -0.100 0.000 2.495 172 V HA 0.802 4.904 4.120 -0.030 0.000 0.298 172 V C 0.273 176.386 176.094 0.031 0.000 1.031 172 V CA -0.008 62.256 62.300 -0.061 0.000 0.871 172 V CB 2.177 34.014 31.823 0.022 0.000 0.988 172 V HN 0.596 nan 8.190 nan 0.000 0.432 173 S N 3.050 118.795 115.700 0.076 0.000 2.496 173 S HA 0.417 4.869 4.470 -0.030 0.000 0.221 173 S C -0.075 174.618 174.600 0.155 0.000 1.260 173 S CA -0.472 57.785 58.200 0.095 0.000 1.181 173 S CB 0.562 63.794 63.200 0.053 0.000 1.136 173 S HN 1.008 nan 8.310 nan 0.000 0.467 174 T N 1.384 116.037 114.554 0.166 0.000 2.904 174 T HA 0.431 4.763 4.350 -0.030 0.000 0.290 174 T C -0.283 174.503 174.700 0.143 0.000 1.018 174 T CA -0.714 61.486 62.100 0.166 0.000 1.075 174 T CB 0.526 69.477 68.868 0.138 0.000 0.986 174 T HN 0.397 nan 8.240 nan 0.000 0.523 175 D N 3.695 124.197 120.400 0.170 0.000 2.417 175 D HA 0.177 4.799 4.640 -0.030 0.000 0.250 175 D C -1.213 175.148 176.300 0.102 0.000 1.166 175 D CA -1.563 52.549 54.000 0.186 0.000 0.881 175 D CB 1.405 42.404 40.800 0.332 0.000 1.164 175 D HN 0.389 nan 8.370 nan 0.000 0.467 176 P HA -0.091 nan 4.420 nan 0.000 0.216 176 P C 0.280 177.565 177.300 -0.025 0.000 1.153 176 P CA 1.075 64.186 63.100 0.017 0.000 0.848 176 P CB 0.458 32.163 31.700 0.008 0.000 0.787 177 Q N -0.772 118.964 119.800 -0.106 0.000 2.306 177 Q HA 0.571 4.892 4.340 -0.030 0.000 0.265 177 Q C -0.534 175.327 176.000 -0.231 0.000 1.022 177 Q CA -0.807 54.889 55.803 -0.179 0.000 0.853 177 Q CB 2.172 30.756 28.738 -0.257 0.000 1.327 177 Q HN -0.031 nan 8.270 nan 0.000 0.449 178 A N 2.712 125.486 122.820 -0.077 0.000 2.347 178 A HA 0.379 4.681 4.320 -0.030 0.000 0.287 178 A C -0.966 176.681 177.584 0.105 0.000 1.199 178 A CA -0.238 51.855 52.037 0.094 0.000 0.851 178 A CB -0.233 18.878 19.000 0.184 0.000 1.118 178 A HN 0.550 nan 8.150 nan 0.000 0.525 179 Y N 1.837 122.276 120.300 0.231 0.000 2.402 179 Y HA 0.182 4.714 4.550 -0.030 0.000 0.333 179 Y C 0.987 176.987 175.900 0.167 0.000 1.076 179 Y CA 0.490 58.696 58.100 0.176 0.000 1.299 179 Y CB 0.833 39.360 38.460 0.112 0.000 1.197 179 Y HN 0.618 nan 8.280 nan 0.000 0.517 180 K N 4.729 125.274 120.400 0.241 0.000 2.263 180 K HA 0.027 4.329 4.320 -0.030 0.000 0.282 180 K C 0.805 177.388 176.600 -0.029 0.000 1.089 180 K CA -0.246 56.034 56.287 -0.012 0.000 0.907 180 K CB 0.539 32.993 32.500 -0.077 0.000 1.148 180 K HN 0.791 nan 8.250 nan 0.000 0.470 181 E N 2.077 122.235 120.200 -0.070 0.000 2.276 181 E HA 0.020 4.352 4.350 -0.030 0.000 0.193 181 E C -0.235 176.299 176.600 -0.109 0.000 0.983 181 E CA 0.301 56.666 56.400 -0.058 0.000 0.861 181 E CB 0.399 30.078 29.700 -0.034 0.000 0.817 181 E HN 0.292 nan 8.360 nan 0.000 0.485 190 Y N 1.107 121.176 120.300 -0.386 0.000 2.568 190 Y HA 0.880 5.412 4.550 -0.030 0.000 0.327 190 Y C 0.639 176.086 175.900 -0.755 0.000 1.163 190 Y CA -0.214 57.559 58.100 -0.546 0.000 1.219 190 Y CB 1.992 40.104 38.460 -0.580 0.000 1.308 190 Y HN 1.189 nan 8.280 nan 0.000 0.503 191 A N 1.478 124.268 122.820 -0.050 0.000 2.475 191 A HA 0.812 5.114 4.320 -0.030 0.000 0.301 191 A C -2.247 175.622 177.584 0.475 0.000 1.059 191 A CA -0.602 51.569 52.037 0.223 0.000 0.710 191 A CB 1.616 20.721 19.000 0.175 0.000 1.288 191 A HN 0.616 nan 8.150 nan 0.000 0.408 192 L N 1.333 122.872 121.223 0.527 0.000 2.482 192 L HA 0.778 5.100 4.340 -0.030 0.000 0.263 192 L C -0.222 176.818 176.870 0.284 0.000 0.957 192 L CA 0.292 55.385 54.840 0.423 0.000 0.836 192 L CB 2.378 44.672 42.059 0.392 0.000 1.324 192 L HN 1.102 nan 8.230 nan 0.000 0.406 193 S N 1.935 117.783 115.700 0.247 0.000 2.599 193 S HA 0.948 5.400 4.470 -0.030 0.000 0.287 193 S C -0.878 173.835 174.600 0.188 0.000 1.105 193 S CA -0.596 57.714 58.200 0.183 0.000 0.899 193 S CB 1.898 65.175 63.200 0.129 0.000 1.100 193 S HN 0.791 nan 8.310 nan 0.000 0.482 194 S N 0.099 115.930 115.700 0.218 0.000 2.556 194 S HA 0.638 5.089 4.470 -0.030 0.000 0.271 194 S C -1.493 173.348 174.600 0.401 0.000 1.135 194 S CA -0.852 57.539 58.200 0.317 0.000 0.858 194 S CB 1.342 64.775 63.200 0.389 0.000 1.114 194 S HN 0.796 nan 8.310 nan 0.000 0.468 195 R N 1.441 122.109 120.500 0.279 0.000 2.589 195 R HA 0.669 4.991 4.340 -0.030 0.000 0.293 195 R C -1.444 174.747 176.300 -0.183 0.000 0.963 195 R CA -0.827 55.320 56.100 0.079 0.000 0.905 195 R CB 1.704 32.002 30.300 -0.004 0.000 1.144 195 R HN 0.470 nan 8.270 nan 0.000 0.459 196 L N 2.570 123.499 121.223 -0.490 0.000 2.406 196 L HA 0.438 4.760 4.340 -0.030 0.000 0.270 196 L C -1.003 175.573 176.870 -0.490 0.000 0.982 196 L CA -0.305 54.063 54.840 -0.788 0.000 0.843 196 L CB 1.346 42.422 42.059 -1.639 0.000 1.225 196 L HN 0.508 nan 8.230 nan 0.000 0.412 197 R N 4.406 124.701 120.500 -0.341 0.000 2.343 197 R HA 0.816 5.138 4.340 -0.030 0.000 0.320 197 R C -1.128 175.047 176.300 -0.207 0.000 0.956 197 R CA -0.545 55.403 56.100 -0.252 0.000 0.836 197 R CB 1.335 31.525 30.300 -0.184 0.000 1.151 197 R HN 0.580 nan 8.270 nan 0.000 0.450 198 V N 0.618 120.434 119.914 -0.164 0.000 3.155 198 V HA 0.650 4.752 4.120 -0.030 0.000 0.313 198 V C 0.037 176.123 176.094 -0.015 0.000 1.162 198 V CA -1.037 61.203 62.300 -0.100 0.000 1.048 198 V CB 1.648 33.450 31.823 -0.035 0.000 1.092 198 V HN 0.860 nan 8.190 nan 0.000 0.447 199 S N 0.635 116.360 115.700 0.041 0.000 2.589 199 S HA 0.506 4.958 4.470 -0.030 0.000 0.265 199 S C 1.321 176.021 174.600 0.166 0.000 1.342 199 S CA 0.113 58.368 58.200 0.091 0.000 1.005 199 S CB 1.013 64.275 63.200 0.104 0.000 0.909 199 S HN 1.880 nan 8.310 nan 0.000 0.555 200 A N 1.696 124.592 122.820 0.126 0.000 1.933 200 A HA -0.014 4.288 4.320 -0.030 0.000 0.218 200 A C 2.211 179.923 177.584 0.213 0.000 1.175 200 A CA 1.872 53.987 52.037 0.131 0.000 0.628 200 A CB -1.770 17.316 19.000 0.143 0.000 0.814 200 A HN 0.911 nan 8.150 nan 0.000 0.444 201 T N -1.246 113.449 114.554 0.235 0.000 2.867 201 T HA -0.077 4.255 4.350 -0.030 0.000 0.268 201 T C 1.565 176.418 174.700 0.256 0.000 1.057 201 T CA 1.342 63.586 62.100 0.239 0.000 1.136 201 T CB -0.320 68.659 68.868 0.186 0.000 0.874 201 T HN 0.449 nan 8.240 nan 0.000 0.466 202 F N 0.536 120.582 119.950 0.161 0.000 2.187 202 F HA 0.103 4.612 4.527 -0.030 0.000 0.295 202 F C 2.177 178.161 175.800 0.307 0.000 1.091 202 F CA 0.656 58.775 58.000 0.199 0.000 1.308 202 F CB -0.147 38.970 39.000 0.195 0.000 1.030 202 F HN 0.257 nan 8.300 nan 0.000 0.487 203 W N 0.292 121.737 121.300 0.242 0.000 2.418 203 W HA -0.192 4.450 4.660 -0.030 0.000 0.292 203 W C 1.745 178.300 176.519 0.060 0.000 1.213 203 W CA 1.443 58.854 57.345 0.111 0.000 1.283 203 W CB -0.637 28.747 29.460 -0.127 0.000 1.119 203 W HN 0.043 nan 8.180 nan 0.000 0.542 204 H N 0.436 119.500 119.070 -0.010 0.000 2.545 204 H HA -0.033 4.505 4.556 -0.030 0.000 0.282 204 H C 0.306 175.538 175.328 -0.160 0.000 1.020 204 H CA 0.822 56.784 56.048 -0.144 0.000 1.243 204 H CB -0.561 29.211 29.762 0.016 0.000 1.377 204 H HN 0.003 nan 8.280 nan 0.000 0.581 205 N N 1.747 120.420 118.700 -0.044 0.000 2.411 205 N HA 0.002 4.724 4.740 -0.030 0.000 0.259 205 N C -1.844 173.591 175.510 -0.125 0.000 1.103 205 N CA -1.775 51.217 53.050 -0.097 0.000 0.954 205 N CB 1.466 39.849 38.487 -0.172 0.000 1.085 205 N HN -0.014 nan 8.380 nan 0.000 0.485 206 P HA -0.068 nan 4.420 nan 0.000 0.222 206 P C 1.179 178.493 177.300 0.023 0.000 1.147 206 P CA 0.799 63.880 63.100 -0.032 0.000 0.790 206 P CB 0.321 32.000 31.700 -0.035 0.000 0.780 207 R N -0.251 120.229 120.500 -0.033 0.000 2.092 207 R HA -0.027 4.295 4.340 -0.030 0.000 0.231 207 R C 0.196 176.473 176.300 -0.039 0.000 1.119 207 R CA 0.706 56.796 56.100 -0.017 0.000 0.970 207 R CB -0.369 29.897 30.300 -0.056 0.000 0.864 207 R HN 0.160 nan 8.270 nan 0.000 0.440 208 N N 1.424 120.003 118.700 -0.202 0.000 2.452 208 N HA -0.079 4.643 4.740 -0.030 0.000 0.266 208 N C -0.995 174.255 175.510 -0.433 0.000 1.209 208 N CA 0.472 53.261 53.050 -0.435 0.000 0.929 208 N CB 0.573 38.556 38.487 -0.840 0.000 1.063 208 N HN 0.331 nan 8.380 nan 0.000 0.472 209 H N 3.110 121.821 119.070 -0.598 0.000 2.504 209 H HA 0.283 4.821 4.556 -0.030 0.000 0.322 209 H C -0.939 173.999 175.328 -0.650 0.000 1.055 209 H CA -0.632 54.989 56.048 -0.711 0.000 1.231 209 H CB 0.437 29.908 29.762 -0.485 0.000 1.417 209 H HN 0.280 nan 8.280 nan 0.000 0.472 210 F N 4.170 123.904 119.950 -0.361 0.000 2.443 210 F HA 0.459 4.968 4.527 -0.030 0.000 0.335 210 F C 0.376 176.019 175.800 -0.262 0.000 1.104 210 F CA -0.777 57.134 58.000 -0.148 0.000 1.013 210 F CB 1.544 40.625 39.000 0.135 0.000 1.136 210 F HN 0.429 nan 8.300 nan 0.000 0.470 211 R N 2.020 122.593 120.500 0.121 0.000 2.548 211 R HA 0.581 4.903 4.340 -0.030 0.000 0.280 211 R C -2.047 174.343 176.300 0.149 0.000 1.061 211 R CA -0.539 55.587 56.100 0.044 0.000 0.915 211 R CB 1.659 31.863 30.300 -0.161 0.000 1.210 211 R HN 0.882 nan 8.270 nan 0.000 0.442 212 c N 4.662 123.201 118.600 -0.102 0.000 2.251 212 c HA 0.404 4.956 4.570 -0.030 0.000 0.323 212 c C -0.288 173.663 174.090 -0.232 0.000 1.241 212 c CA -0.276 55.768 56.329 -0.474 0.000 1.601 212 c CB 0.795 42.818 42.510 -0.812 0.000 2.251 212 c HN 0.881 nan 8.230 nan 0.000 0.488 213 Q N 4.461 124.199 119.800 -0.103 0.000 2.271 213 Q HA 0.631 4.953 4.340 -0.030 0.000 0.258 213 Q C -1.389 174.563 176.000 -0.080 0.000 0.936 213 Q CA -0.351 55.428 55.803 -0.039 0.000 0.909 213 Q CB 1.560 30.358 28.738 0.101 0.000 1.253 213 Q HN 0.708 nan 8.270 nan 0.000 0.440 214 V N 4.819 124.674 119.914 -0.098 0.000 2.350 214 V HA 0.194 4.296 4.120 -0.030 0.000 0.285 214 V C -0.457 175.583 176.094 -0.090 0.000 1.014 214 V CA -0.628 61.605 62.300 -0.112 0.000 0.831 214 V CB 1.486 33.214 31.823 -0.160 0.000 1.000 214 V HN 0.783 nan 8.190 nan 0.000 0.433 215 Q N 4.344 124.092 119.800 -0.087 0.000 2.361 215 Q HA 0.349 4.671 4.340 -0.030 0.000 0.250 215 Q C -1.183 174.682 176.000 -0.226 0.000 1.023 215 Q CA -0.445 55.270 55.803 -0.147 0.000 0.915 215 Q CB 0.638 29.290 28.738 -0.142 0.000 1.238 215 Q HN 0.660 nan 8.270 nan 0.000 0.451 216 F N 5.152 124.900 119.950 -0.338 0.000 2.410 216 F HA 0.290 4.799 4.527 -0.029 0.000 0.349 216 F C -0.723 174.877 175.800 -0.333 0.000 1.117 216 F CA -0.604 57.221 58.000 -0.290 0.000 1.104 216 F CB 0.711 39.597 39.000 -0.191 0.000 1.122 216 F HN 0.521 nan 8.300 nan 0.000 0.483 217 H N 5.711 124.338 119.070 -0.739 0.000 2.640 217 H HA 0.393 4.931 4.556 -0.029 0.000 0.297 217 H C 0.358 175.083 175.328 -1.006 0.000 1.073 217 H CA -0.056 55.628 56.048 -0.608 0.000 1.305 217 H CB 1.010 30.620 29.762 -0.252 0.000 1.404 217 H HN 0.904 nan 8.280 nan 0.000 0.459 218 G N 2.639 111.059 108.800 -0.633 0.000 3.341 218 G HA2 0.410 4.352 3.960 -0.030 0.000 0.177 218 G HA3 0.410 4.352 3.960 -0.030 0.000 0.177 218 G C -0.108 174.680 174.900 -0.188 0.000 1.236 218 G CA -0.691 44.153 45.100 -0.426 0.000 0.888 218 G HN 0.407 nan 8.290 nan 0.000 0.644 219 L N 0.559 121.709 121.223 -0.122 0.000 2.421 219 L HA 0.480 4.802 4.340 -0.030 0.000 0.263 219 L C 0.892 177.716 176.870 -0.078 0.000 1.122 219 L CA -0.386 54.395 54.840 -0.097 0.000 0.804 219 L CB 1.604 43.595 42.059 -0.113 0.000 1.150 219 L HN 0.446 nan 8.230 nan 0.000 0.457 220 S N -0.332 115.337 115.700 -0.051 0.000 2.707 220 S HA 0.148 4.600 4.470 -0.030 0.000 0.276 220 S C 0.877 175.460 174.600 -0.028 0.000 1.179 220 S CA -0.462 57.717 58.200 -0.035 0.000 0.992 220 S CB 0.988 64.174 63.200 -0.024 0.000 1.030 220 S HN 0.682 nan 8.310 nan 0.000 0.554 221 E N 0.325 120.514 120.200 -0.019 0.000 2.338 221 E HA -0.082 4.250 4.350 -0.030 0.000 0.197 221 E C 1.034 177.637 176.600 0.005 0.000 1.007 221 E CA 0.738 57.133 56.400 -0.008 0.000 0.849 221 E CB 0.040 29.736 29.700 -0.006 0.000 0.774 221 E HN 0.627 nan 8.360 nan 0.000 0.506 222 E N 0.814 121.016 120.200 0.004 0.000 2.489 222 E HA -0.013 4.319 4.350 -0.030 0.000 0.193 222 E C -0.312 176.301 176.600 0.022 0.000 1.057 222 E CA 0.053 56.459 56.400 0.010 0.000 0.866 222 E CB 0.285 29.986 29.700 0.001 0.000 0.916 222 E HN 0.155 nan 8.360 nan 0.000 0.500 223 D N 1.584 122.002 120.400 0.030 0.000 2.210 223 D HA 0.142 4.764 4.640 -0.030 0.000 0.249 223 D C -0.109 176.255 176.300 0.107 0.000 1.078 223 D CA -0.120 53.915 54.000 0.059 0.000 0.875 223 D CB 1.252 42.084 40.800 0.053 0.000 1.175 223 D HN -0.127 nan 8.370 nan 0.000 0.440 224 K N 1.364 121.838 120.400 0.123 0.000 2.270 224 K HA 0.283 4.585 4.320 -0.030 0.000 0.276 224 K C -0.334 176.435 176.600 0.282 0.000 1.023 224 K CA -0.382 55.995 56.287 0.150 0.000 0.955 224 K CB 1.816 34.367 32.500 0.086 0.000 0.975 224 K HN 0.453 nan 8.250 nan 0.000 0.471 225 W N 3.990 125.294 121.300 0.008 0.000 3.439 225 W HA 0.247 4.889 4.660 -0.030 0.000 0.323 225 W C -2.596 173.929 176.519 0.010 0.000 1.174 225 W CA -1.799 55.553 57.345 0.012 0.000 1.224 225 W CB 1.312 30.782 29.460 0.017 0.000 1.348 225 W HN 0.455 nan 8.180 nan 0.000 0.498 226 P HA 0.042 nan 4.420 nan 0.000 0.268 226 P C 0.612 177.814 177.300 -0.165 0.000 1.208 226 P CA 0.444 63.335 63.100 -0.348 0.000 0.777 226 P CB 0.846 32.246 31.700 -0.500 0.000 0.875 227 E N 0.489 120.651 120.200 -0.063 0.000 2.204 227 E HA -0.099 4.233 4.350 -0.030 0.000 0.194 227 E C 1.963 178.584 176.600 0.034 0.000 0.989 227 E CA 1.079 57.489 56.400 0.017 0.000 0.824 227 E CB -0.267 29.438 29.700 0.008 0.000 0.756 227 E HN 0.704 nan 8.360 nan 0.000 0.477 228 G N 1.072 109.864 108.800 -0.012 0.000 2.505 228 G HA2 -0.193 3.749 3.960 -0.030 0.000 0.214 228 G HA3 -0.193 3.749 3.960 -0.030 0.000 0.214 228 G C 0.882 175.828 174.900 0.077 0.000 1.237 228 G CA 0.263 45.371 45.100 0.013 0.000 0.802 228 G HN 0.220 nan 8.290 nan 0.000 0.549 229 S N 1.466 117.225 115.700 0.099 0.000 2.564 229 S HA 0.428 4.880 4.470 -0.030 0.000 0.278 229 S C -2.413 172.492 174.600 0.508 0.000 1.333 229 S CA -1.216 57.150 58.200 0.278 0.000 1.048 229 S CB 1.006 64.401 63.200 0.325 0.000 0.900 229 S HN 0.005 nan 8.310 nan 0.000 0.505 230 P HA 0.187 nan 4.420 nan 0.000 0.271 230 P C -0.900 176.408 177.300 0.012 0.000 1.216 230 P CA -0.377 62.839 63.100 0.193 0.000 0.776 230 P CB 0.340 32.088 31.700 0.081 0.000 0.881 231 K N 4.349 124.573 120.400 -0.293 0.000 2.379 231 K HA 0.144 4.445 4.320 -0.030 0.000 0.284 231 K C -2.017 174.257 176.600 -0.545 0.000 1.044 231 K CA -1.520 54.227 56.287 -0.901 0.000 0.974 231 K CB -0.093 32.075 32.500 -0.554 0.000 0.962 231 K HN 0.291 nan 8.250 nan 0.000 0.474 232 P HA 0.024 nan 4.420 nan 0.000 0.238 232 P C -0.321 176.927 177.300 -0.086 0.000 1.794 232 P CA -0.403 62.558 63.100 -0.232 0.000 1.088 232 P CB 0.097 31.698 31.700 -0.166 0.000 1.923 233 V N -0.097 119.772 119.914 -0.075 0.000 3.556 233 V HA 0.447 4.549 4.120 -0.030 0.000 0.292 233 V C 0.478 176.585 176.094 0.022 0.000 1.030 233 V CA -0.523 61.748 62.300 -0.049 0.000 1.009 233 V CB -0.394 31.388 31.823 -0.067 0.000 1.242 233 V HN 0.171 nan 8.190 nan 0.000 0.431 234 T N 3.504 118.038 114.554 -0.035 0.000 2.761 234 T HA 0.363 4.695 4.350 -0.030 0.000 0.287 234 T C -0.056 174.632 174.700 -0.019 0.000 0.931 234 T CA 0.149 62.213 62.100 -0.060 0.000 1.164 234 T CB -0.779 68.056 68.868 -0.055 0.000 0.876 234 T HN 0.922 nan 8.240 nan 0.000 0.534 235 Q N 2.607 122.424 119.800 0.028 0.000 2.416 235 Q HA 0.494 4.816 4.340 -0.030 0.000 0.281 235 Q C -1.479 174.518 176.000 -0.005 0.000 1.067 235 Q CA -1.289 54.524 55.803 0.016 0.000 0.809 235 Q CB 1.608 30.366 28.738 0.034 0.000 1.418 235 Q HN 0.248 nan 8.270 nan 0.000 0.411 236 N N 1.740 120.417 118.700 -0.038 0.000 2.424 236 N HA 0.515 5.237 4.740 -0.030 0.000 0.271 236 N C -1.140 174.333 175.510 -0.062 0.000 0.985 236 N CA -0.255 52.760 53.050 -0.059 0.000 0.921 236 N CB 1.360 39.800 38.487 -0.079 0.000 1.149 236 N HN 0.546 nan 8.380 nan 0.000 0.492 237 I N 1.029 121.558 120.570 -0.069 0.000 2.436 237 I HA 0.319 4.471 4.170 -0.030 0.000 0.289 237 I C -0.050 176.021 176.117 -0.077 0.000 1.010 237 I CA -0.311 60.947 61.300 -0.069 0.000 1.098 237 I CB 1.530 39.485 38.000 -0.076 0.000 1.266 237 I HN 0.213 nan 8.210 nan 0.000 0.434 238 S N 3.719 119.380 115.700 -0.065 0.000 2.599 238 S HA 0.901 5.353 4.470 -0.030 0.000 0.294 238 S C -0.764 173.816 174.600 -0.033 0.000 1.094 238 S CA -0.719 57.441 58.200 -0.067 0.000 0.931 238 S CB 2.212 65.363 63.200 -0.081 0.000 1.093 238 S HN 0.700 nan 8.310 nan 0.000 0.488 239 A N 1.783 124.584 122.820 -0.031 0.000 2.414 239 A HA 0.813 5.115 4.320 -0.030 0.000 0.306 239 A C -0.957 176.652 177.584 0.042 0.000 1.054 239 A CA -0.800 51.243 52.037 0.011 0.000 0.724 239 A CB 1.174 20.171 19.000 -0.005 0.000 1.267 239 A HN 0.836 nan 8.150 nan 0.000 0.418 240 E N 0.666 120.923 120.200 0.095 0.000 2.340 240 E HA 0.795 5.127 4.350 -0.030 0.000 0.273 240 E C -0.838 175.863 176.600 0.167 0.000 0.891 240 E CA -1.021 55.430 56.400 0.086 0.000 0.757 240 E CB 2.238 31.983 29.700 0.075 0.000 1.231 240 E HN 1.192 nan 8.360 nan 0.000 0.439 241 A N 2.182 125.081 122.820 0.131 0.000 2.572 241 A HA 0.587 4.889 4.320 -0.030 0.000 0.295 241 A C -1.651 176.117 177.584 0.307 0.000 1.072 241 A CA -0.815 51.433 52.037 0.351 0.000 0.691 241 A CB 1.265 20.501 19.000 0.394 0.000 1.291 241 A HN 0.636 nan 8.150 nan 0.000 0.404 242 W N 0.695 122.163 121.300 0.280 0.000 2.578 242 W HA 0.556 5.198 4.660 -0.030 0.000 0.364 242 W C 0.742 177.223 176.519 -0.064 0.000 1.144 242 W CA -0.451 57.002 57.345 0.180 0.000 1.242 242 W CB 1.857 31.349 29.460 0.053 0.000 1.382 242 W HN 1.083 nan 8.180 nan 0.000 0.625 243 G N 1.457 110.290 108.800 0.056 0.000 2.483 243 G HA2 0.427 4.369 3.960 -0.030 0.000 0.248 243 G HA3 0.427 4.369 3.960 -0.030 0.000 0.248 243 G C -0.698 173.988 174.900 -0.357 0.000 1.248 243 G CA -0.473 44.380 45.100 -0.411 0.000 0.838 243 G HN 0.366 nan 8.290 nan 0.000 0.566 244 R N 0.924 121.085 120.500 -0.565 0.000 2.532 244 R HA 0.548 4.870 4.340 -0.030 0.000 0.297 244 R C 0.283 176.563 176.300 -0.034 0.000 0.984 244 R CA -0.561 55.416 56.100 -0.205 0.000 0.884 244 R CB 2.038 32.286 30.300 -0.087 0.000 1.182 244 R HN 0.704 nan 8.270 nan 0.000 0.442 245 A N 0.000 122.809 122.820 -0.018 0.000 2.254 245 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 245 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 245 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486