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 2jcc_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 0.000 176.473 176.600 -0.212 0.000 1.382 1 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 1 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 2 A N 0.921 123.553 122.820 -0.313 0.000 2.060 2 A HA 0.097 4.404 4.320 -0.021 0.000 0.267 2 A C -0.157 177.275 177.584 -0.253 0.000 1.378 2 A CA 0.857 52.603 52.037 -0.486 0.000 0.733 2 A CB -1.756 16.541 19.000 -1.173 0.000 1.188 2 A HN 0.771 nan 8.150 nan 0.000 0.311 3 A N 2.032 124.759 122.820 -0.156 0.000 2.291 3 A HA 0.691 4.999 4.320 -0.021 0.000 0.311 3 A C -0.027 177.543 177.584 -0.024 0.000 1.224 3 A CA -0.077 51.932 52.037 -0.047 0.000 0.821 3 A CB 1.200 20.185 19.000 -0.025 0.000 1.172 3 A HN 1.587 nan 8.150 nan 0.000 0.494 4 V N 2.532 122.466 119.914 0.033 0.000 2.532 4 V HA 0.708 4.815 4.120 -0.021 0.000 0.295 4 V C 0.632 176.773 176.094 0.078 0.000 1.041 4 V CA -0.042 62.284 62.300 0.043 0.000 0.926 4 V CB 1.738 33.599 31.823 0.063 0.000 0.992 4 V HN 1.049 nan 8.190 nan 0.000 0.457 5 T N 2.139 116.747 114.554 0.090 0.000 2.908 5 T HA 0.755 5.092 4.350 -0.021 0.000 0.290 5 T C -0.865 173.902 174.700 0.112 0.000 1.034 5 T CA -0.809 61.355 62.100 0.107 0.000 1.010 5 T CB 2.078 71.016 68.868 0.116 0.000 1.068 5 T HN 0.613 nan 8.240 nan 0.000 0.481 6 Q N 0.806 120.672 119.800 0.110 0.000 2.397 6 Q HA 0.683 5.011 4.340 -0.021 0.000 0.275 6 Q C -1.179 174.884 176.000 0.106 0.000 1.090 6 Q CA -1.066 54.818 55.803 0.135 0.000 0.809 6 Q CB 2.491 31.323 28.738 0.157 0.000 1.362 6 Q HN 1.002 nan 8.270 nan 0.000 0.431 7 S N 0.632 116.400 115.700 0.113 0.000 2.533 7 S HA 0.683 5.140 4.470 -0.021 0.000 0.271 7 S C -2.931 171.697 174.600 0.047 0.000 1.143 7 S CA -1.208 57.029 58.200 0.062 0.000 0.891 7 S CB 2.080 65.306 63.200 0.043 0.000 1.105 7 S HN 0.340 nan 8.310 nan 0.000 0.468 8 P HA 0.413 nan 4.420 nan 0.000 0.276 8 P C 0.161 177.452 177.300 -0.014 0.000 1.261 8 P CA -0.569 62.532 63.100 0.002 0.000 0.800 8 P CB 0.658 32.352 31.700 -0.009 0.000 1.066 9 R N -0.627 119.851 120.500 -0.037 0.000 2.240 9 R HA 0.139 4.467 4.340 -0.021 0.000 0.203 9 R C 1.051 177.241 176.300 -0.183 0.000 1.011 9 R CA 0.626 56.671 56.100 -0.092 0.000 1.007 9 R CB -0.466 29.778 30.300 -0.093 0.000 0.911 9 R HN 0.613 nan 8.270 nan 0.000 0.468 10 S N -0.086 115.523 115.700 -0.152 0.000 2.565 10 S HA 0.575 5.032 4.470 -0.021 0.000 0.269 10 S C -1.829 172.761 174.600 -0.017 0.000 1.153 10 S CA -0.816 57.287 58.200 -0.163 0.000 0.835 10 S CB 2.002 65.031 63.200 -0.284 0.000 1.122 10 S HN 0.025 nan 8.310 nan 0.000 0.462 11 K N 1.920 122.359 120.400 0.066 0.000 2.561 11 K HA 0.617 4.924 4.320 -0.021 0.000 0.254 11 K C -2.219 174.427 176.600 0.076 0.000 0.942 11 K CA -0.484 55.833 56.287 0.049 0.000 0.818 11 K CB 1.809 34.308 32.500 -0.002 0.000 1.306 11 K HN 0.548 nan 8.250 nan 0.000 0.435 12 V N 2.928 122.843 119.914 0.002 0.000 2.384 12 V HA 0.905 5.012 4.120 -0.021 0.000 0.287 12 V C -0.408 175.684 176.094 -0.004 0.000 1.020 12 V CA -0.547 61.731 62.300 -0.036 0.000 0.850 12 V CB 1.098 32.855 31.823 -0.110 0.000 0.987 12 V HN 0.892 nan 8.190 nan 0.000 0.436 13 A N 4.365 127.190 122.820 0.010 0.000 2.413 13 A HA 0.945 5.252 4.320 -0.021 0.000 0.307 13 A C -0.717 176.886 177.584 0.032 0.000 1.087 13 A CA -0.653 51.393 52.037 0.016 0.000 0.750 13 A CB 1.919 20.920 19.000 0.003 0.000 1.296 13 A HN 0.695 nan 8.150 nan 0.000 0.423 14 V N 0.807 120.739 119.914 0.031 0.000 2.617 14 V HA 0.520 4.627 4.120 -0.021 0.000 0.298 14 V C 0.888 176.997 176.094 0.025 0.000 1.048 14 V CA -0.250 62.072 62.300 0.038 0.000 0.964 14 V CB 1.290 33.135 31.823 0.037 0.000 1.004 14 V HN 1.062 nan 8.190 nan 0.000 0.466 15 T N 0.291 114.863 114.554 0.030 0.000 2.871 15 T HA 0.419 4.756 4.350 -0.021 0.000 0.296 15 T C 1.213 175.917 174.700 0.006 0.000 0.998 15 T CA 0.441 62.552 62.100 0.018 0.000 1.162 15 T CB 0.481 69.365 68.868 0.026 0.000 0.947 15 T HN 2.112 nan 8.240 nan 0.000 0.536 16 G N 2.056 110.852 108.800 -0.008 0.000 2.175 16 G HA2 -0.051 3.896 3.960 -0.021 0.000 0.244 16 G HA3 -0.051 3.896 3.960 -0.021 0.000 0.244 16 G C 0.371 175.261 174.900 -0.017 0.000 0.982 16 G CA -0.164 44.927 45.100 -0.014 0.000 0.641 16 G HN 1.321 nan 8.290 nan 0.000 0.527 17 G N -0.445 108.345 108.800 -0.016 0.000 2.451 17 G HA2 0.558 4.505 3.960 -0.021 0.000 0.303 17 G HA3 0.558 4.505 3.960 -0.021 0.000 0.303 17 G C -0.204 174.675 174.900 -0.035 0.000 1.166 17 G CA -0.162 44.927 45.100 -0.019 0.000 0.884 17 G HN 0.393 nan 8.290 nan 0.000 0.514 18 K N 0.482 120.861 120.400 -0.036 0.000 2.227 18 K HA 0.482 4.789 4.320 -0.021 0.000 0.280 18 K C -0.904 175.661 176.600 -0.059 0.000 1.041 18 K CA -0.387 55.870 56.287 -0.051 0.000 0.905 18 K CB 1.073 33.546 32.500 -0.045 0.000 1.068 18 K HN 0.173 nan 8.250 nan 0.000 0.470 19 V N 3.198 123.062 119.914 -0.084 0.000 2.540 19 V HA 0.348 4.456 4.120 -0.021 0.000 0.302 19 V C -0.609 175.400 176.094 -0.141 0.000 1.035 19 V CA -0.780 61.457 62.300 -0.105 0.000 0.873 19 V CB 2.047 33.797 31.823 -0.123 0.000 0.992 19 V HN 0.818 nan 8.190 nan 0.000 0.428 20 T N 5.945 120.417 114.554 -0.136 0.000 2.864 20 T HA 0.552 4.889 4.350 -0.021 0.000 0.299 20 T C -0.448 174.154 174.700 -0.165 0.000 1.011 20 T CA -0.332 61.674 62.100 -0.157 0.000 0.975 20 T CB 0.639 69.447 68.868 -0.101 0.000 0.962 20 T HN 0.374 nan 8.240 nan 0.000 0.448 21 L N 2.395 123.452 121.223 -0.275 0.000 2.326 21 L HA 0.593 4.920 4.340 -0.021 0.000 0.278 21 L C 0.546 177.390 176.870 -0.043 0.000 1.092 21 L CA -0.545 54.157 54.840 -0.230 0.000 0.810 21 L CB 1.036 42.798 42.059 -0.496 0.000 1.153 21 L HN 0.509 nan 8.230 nan 0.000 0.439 22 S N 1.133 116.921 115.700 0.147 0.000 2.537 22 S HA 0.551 5.008 4.470 -0.021 0.000 0.301 22 S C -0.924 173.885 174.600 0.347 0.000 1.092 22 S CA -0.529 57.814 58.200 0.237 0.000 1.048 22 S CB 2.030 65.307 63.200 0.128 0.000 1.053 22 S HN 0.694 nan 8.310 nan 0.000 0.501 23 c N 3.105 121.889 118.600 0.306 0.000 2.712 23 c HA 0.673 5.230 4.570 -0.021 0.000 0.308 23 c C -1.115 173.091 174.090 0.193 0.000 1.201 23 c CA -0.392 56.036 56.329 0.165 0.000 1.554 23 c CB 1.103 43.578 42.510 -0.058 0.000 2.117 23 c HN 1.012 nan 8.230 nan 0.000 0.480 24 H N 4.244 123.338 119.070 0.040 0.000 2.806 24 H HA 0.489 5.032 4.556 -0.022 0.000 0.367 24 H C -1.690 173.641 175.328 0.004 0.000 1.136 24 H CA -0.103 55.962 56.048 0.028 0.000 1.178 24 H CB 2.139 31.918 29.762 0.028 0.000 1.718 24 H HN 0.777 nan 8.280 nan 0.000 0.540 25 Q N 3.514 122.976 119.800 -0.564 0.000 2.313 25 Q HA 0.123 4.450 4.340 -0.021 0.000 0.255 25 Q C -1.126 174.617 176.000 -0.429 0.000 0.944 25 Q CA -0.506 55.090 55.803 -0.346 0.000 0.881 25 Q CB 1.460 30.088 28.738 -0.182 0.000 1.375 25 Q HN 0.865 nan 8.270 nan 0.000 0.422 26 T N 0.319 114.688 114.554 -0.309 0.000 3.243 26 T HA 0.287 4.624 4.350 -0.021 0.000 0.264 26 T C 0.174 174.746 174.700 -0.214 0.000 1.000 26 T CA -0.383 61.581 62.100 -0.226 0.000 0.901 26 T CB -0.153 68.649 68.868 -0.111 0.000 1.083 26 T HN 0.435 nan 8.240 nan 0.000 0.559 27 N N 2.660 121.169 118.700 -0.317 0.000 2.322 27 N HA 0.076 4.803 4.740 -0.021 0.000 0.194 27 N C 0.601 175.895 175.510 -0.360 0.000 1.126 27 N CA -0.062 52.715 53.050 -0.455 0.000 0.845 27 N CB -0.223 37.735 38.487 -0.881 0.000 0.976 27 N HN 0.562 nan 8.380 nan 0.000 0.475 28 N N 1.184 119.776 118.700 -0.180 0.000 2.740 28 N HA -0.215 4.513 4.740 -0.021 0.000 0.248 28 N C -1.213 174.371 175.510 0.124 0.000 1.062 28 N CA 0.516 53.547 53.050 -0.032 0.000 0.704 28 N CB -1.370 37.118 38.487 0.002 0.000 0.968 28 N HN 0.550 nan 8.380 nan 0.000 0.547 29 H N -0.280 118.781 119.070 -0.016 0.000 2.489 29 H HA 0.110 4.650 4.556 -0.026 0.000 0.322 29 H C 0.374 175.691 175.328 -0.019 0.000 1.091 29 H CA -1.008 55.058 56.048 0.031 0.000 1.291 29 H CB 1.184 30.977 29.762 0.051 0.000 1.436 29 H HN 0.124 nan 8.280 nan 0.000 0.480 30 D N 2.017 122.479 120.400 0.103 0.000 2.289 30 D HA -0.062 4.566 4.640 -0.021 0.000 0.207 30 D C -0.326 175.782 176.300 -0.320 0.000 0.966 30 D CA 1.004 54.913 54.000 -0.151 0.000 0.868 30 D CB 0.280 40.928 40.800 -0.253 0.000 0.943 30 D HN 0.434 nan 8.370 nan 0.000 0.514 31 Y N 0.275 120.526 120.300 -0.081 0.000 2.341 31 Y HA 0.464 5.009 4.550 -0.008 0.000 0.340 31 Y C 0.494 176.157 175.900 -0.395 0.000 0.997 31 Y CA -0.387 57.567 58.100 -0.244 0.000 1.149 31 Y CB 0.812 39.189 38.460 -0.138 0.000 1.171 31 Y HN -0.348 nan 8.280 nan 0.000 0.494 32 M N 3.456 122.716 119.600 -0.567 0.000 2.644 32 M HA 0.595 5.062 4.480 -0.021 0.000 0.304 32 M C -1.645 174.257 176.300 -0.663 0.000 1.215 32 M CA -0.805 54.182 55.300 -0.520 0.000 0.871 32 M CB 2.523 34.897 32.600 -0.377 0.000 1.740 32 M HN 0.513 nan 8.290 nan 0.000 0.464 33 Y N -0.955 119.391 120.300 0.076 0.000 2.534 33 Y HA 0.490 5.032 4.550 -0.014 0.000 0.345 33 Y C -1.594 174.275 175.900 -0.051 0.000 1.031 33 Y CA -1.023 57.136 58.100 0.099 0.000 1.022 33 Y CB 1.297 39.704 38.460 -0.088 0.000 1.292 33 Y HN 0.644 nan 8.280 nan 0.000 0.459 34 W N 2.289 123.688 121.300 0.166 0.000 2.532 34 W HA 0.653 5.300 4.660 -0.023 0.000 0.321 34 W C -1.310 175.143 176.519 -0.110 0.000 1.037 34 W CA -0.547 56.829 57.345 0.051 0.000 1.220 34 W CB 1.251 30.682 29.460 -0.048 0.000 1.361 34 W HN 0.430 nan 8.180 nan 0.000 0.468 35 Y N 1.729 122.353 120.300 0.541 0.000 2.598 35 Y HA 0.634 5.172 4.550 -0.021 0.000 0.340 35 Y C 0.109 176.189 175.900 0.301 0.000 1.038 35 Y CA -1.496 56.828 58.100 0.374 0.000 1.100 35 Y CB 1.971 40.668 38.460 0.394 0.000 1.281 35 Y HN 0.322 nan 8.280 nan 0.000 0.488 36 R N 0.885 121.551 120.500 0.276 0.000 2.686 36 R HA 0.556 4.883 4.340 -0.021 0.000 0.283 36 R C -1.654 174.672 176.300 0.044 0.000 0.978 36 R CA -1.063 54.997 56.100 -0.067 0.000 0.897 36 R CB 2.082 32.094 30.300 -0.480 0.000 1.192 36 R HN 0.691 nan 8.270 nan 0.000 0.457 37 Q N 2.107 121.914 119.800 0.013 0.000 2.316 37 Q HA 0.320 4.648 4.340 -0.021 0.000 0.264 37 Q C -1.374 174.636 176.000 0.016 0.000 0.987 37 Q CA -0.561 55.294 55.803 0.087 0.000 0.852 37 Q CB 1.665 30.542 28.738 0.231 0.000 1.287 37 Q HN 0.673 nan 8.270 nan 0.000 0.448 38 D N 1.163 121.598 120.400 0.058 0.000 2.652 38 D HA 0.357 4.984 4.640 -0.021 0.000 0.285 38 D C -1.144 175.219 176.300 0.104 0.000 1.173 38 D CA -0.378 53.669 54.000 0.077 0.000 0.981 38 D CB 2.099 42.955 40.800 0.093 0.000 1.440 38 D HN 0.393 nan 8.370 nan 0.000 0.485 39 T N -0.328 114.294 114.554 0.114 0.000 2.806 39 T HA 0.497 4.834 4.350 -0.021 0.000 0.290 39 T C 0.994 175.719 174.700 0.042 0.000 0.966 39 T CA 0.315 62.455 62.100 0.067 0.000 1.060 39 T CB 0.998 69.898 68.868 0.052 0.000 0.927 39 T HN 0.615 nan 8.240 nan 0.000 0.485 40 G N 2.249 111.020 108.800 -0.047 0.000 2.225 40 G HA2 -0.262 3.685 3.960 -0.021 0.000 0.267 40 G HA3 -0.262 3.685 3.960 -0.021 0.000 0.267 40 G C 0.477 175.128 174.900 -0.416 0.000 1.024 40 G CA 0.449 45.434 45.100 -0.191 0.000 0.784 40 G HN 0.910 nan 8.290 nan 0.000 0.507 41 H N -1.627 117.447 119.070 0.006 0.000 3.899 41 H HA 0.270 4.813 4.556 -0.021 0.000 0.260 41 H C 1.966 177.300 175.328 0.010 0.000 1.122 41 H CA 0.705 56.762 56.048 0.014 0.000 1.165 41 H CB 0.559 30.336 29.762 0.025 0.000 1.503 41 H HN 1.247 nan 8.280 nan 0.000 0.671 42 G N 2.269 111.126 108.800 0.095 0.000 2.611 42 G HA2 -0.327 3.620 3.960 -0.021 0.000 0.301 42 G HA3 -0.327 3.620 3.960 -0.021 0.000 0.301 42 G C -0.127 174.810 174.900 0.061 0.000 1.233 42 G CA 0.245 45.367 45.100 0.036 0.000 0.993 42 G HN 0.183 nan 8.290 nan 0.000 0.553 43 L N 1.245 122.485 121.223 0.029 0.000 2.276 43 L HA 0.544 4.872 4.340 -0.021 0.000 0.286 43 L C 0.642 177.622 176.870 0.184 0.000 1.024 43 L CA -0.416 54.467 54.840 0.072 0.000 0.826 43 L CB 1.351 43.336 42.059 -0.124 0.000 1.211 43 L HN 0.431 nan 8.230 nan 0.000 0.422 44 R N 3.062 123.716 120.500 0.257 0.000 2.387 44 R HA 0.445 4.773 4.340 -0.021 0.000 0.314 44 R C -0.783 175.705 176.300 0.314 0.000 0.958 44 R CA -1.061 55.188 56.100 0.247 0.000 0.846 44 R CB 2.369 32.752 30.300 0.140 0.000 1.147 44 R HN 0.346 nan 8.270 nan 0.000 0.447 45 L N 3.891 125.272 121.223 0.263 0.000 2.453 45 L HA 0.121 4.448 4.340 -0.021 0.000 0.272 45 L C 0.481 177.356 176.870 0.009 0.000 1.182 45 L CA 0.801 55.640 54.840 -0.002 0.000 0.858 45 L CB 0.496 42.544 42.059 -0.020 0.000 1.120 45 L HN 0.722 nan 8.230 nan 0.000 0.474 46 I N 2.785 123.337 120.570 -0.031 0.000 3.136 46 I HA 0.168 4.325 4.170 -0.021 0.000 0.262 46 I C 0.204 176.199 176.117 -0.204 0.000 1.132 46 I CA -0.162 61.065 61.300 -0.122 0.000 1.450 46 I CB 0.051 37.907 38.000 -0.240 0.000 1.315 46 I HN 0.502 nan 8.210 nan 0.000 0.460 47 H N -0.650 118.527 119.070 0.179 0.000 3.016 47 H HA 0.465 5.009 4.556 -0.020 0.000 0.362 47 H C -1.644 173.971 175.328 0.479 0.000 1.233 47 H CA -0.529 55.678 56.048 0.266 0.000 1.124 47 H CB 2.517 32.403 29.762 0.207 0.000 1.850 47 H HN 0.011 nan 8.280 nan 0.000 0.549 48 Y N -1.199 119.360 120.300 0.431 0.000 2.689 48 Y HA 0.638 5.174 4.550 -0.023 0.000 0.333 48 Y C -0.993 174.887 175.900 -0.034 0.000 1.190 48 Y CA -1.034 57.192 58.100 0.209 0.000 1.063 48 Y CB 1.630 40.164 38.460 0.123 0.000 1.294 48 Y HN 0.473 nan 8.280 nan 0.000 0.466 49 S N 0.459 115.978 115.700 -0.301 0.000 2.566 49 S HA 0.396 4.854 4.470 -0.021 0.000 0.273 49 S C -1.086 173.259 174.600 -0.424 0.000 1.157 49 S CA -0.454 57.420 58.200 -0.543 0.000 0.938 49 S CB 0.490 63.119 63.200 -0.952 0.000 1.087 49 S HN 1.009 nan 8.310 nan 0.000 0.474 50 Y N 3.422 123.539 120.300 -0.304 0.000 2.442 50 Y HA 0.644 5.182 4.550 -0.020 0.000 0.250 50 Y C 0.098 175.687 175.900 -0.518 0.000 1.113 50 Y CA 0.070 57.880 58.100 -0.484 0.000 1.273 50 Y CB -0.108 38.200 38.460 -0.252 0.000 1.138 50 Y HN 0.561 nan 8.280 nan 0.000 0.522 51 V N -2.523 116.993 119.914 -0.663 0.000 3.147 51 V HA 0.884 4.991 4.120 -0.021 0.000 0.299 51 V C -0.182 175.676 176.094 -0.393 0.000 1.302 51 V CA -1.730 60.322 62.300 -0.413 0.000 1.015 51 V CB 0.830 32.512 31.823 -0.235 0.000 1.086 51 V HN 0.381 nan 8.190 nan 0.000 0.437 52 A N 1.702 124.371 122.820 -0.250 0.000 2.566 52 A HA 0.488 4.795 4.320 -0.021 0.000 0.245 52 A C 0.786 178.263 177.584 -0.179 0.000 1.056 52 A CA 1.269 53.191 52.037 -0.191 0.000 0.757 52 A CB -0.709 18.219 19.000 -0.120 0.000 0.979 52 A HN 1.706 nan 8.150 nan 0.000 0.508 53 D N -0.149 120.156 120.400 -0.159 0.000 2.954 53 D HA -0.111 4.516 4.640 -0.021 0.000 0.200 53 D C -0.230 175.976 176.300 -0.157 0.000 1.022 53 D CA 1.682 55.608 54.000 -0.122 0.000 1.003 53 D CB -1.623 39.124 40.800 -0.088 0.000 1.073 53 D HN 0.534 nan 8.370 nan 0.000 0.438 54 S N -0.755 114.792 115.700 -0.255 0.000 2.549 54 S HA 0.718 5.175 4.470 -0.021 0.000 0.280 54 S C -0.437 173.970 174.600 -0.321 0.000 1.109 54 S CA -0.426 57.601 58.200 -0.288 0.000 0.905 54 S CB 3.220 66.184 63.200 -0.394 0.000 1.081 54 S HN 0.150 nan 8.310 nan 0.000 0.477 55 T N 1.697 116.125 114.554 -0.210 0.000 2.900 55 T HA 0.593 4.931 4.350 -0.021 0.000 0.295 55 T C -1.842 172.765 174.700 -0.156 0.000 1.044 55 T CA -0.630 61.374 62.100 -0.161 0.000 0.995 55 T CB 1.137 69.982 68.868 -0.039 0.000 1.072 55 T HN 0.455 nan 8.240 nan 0.000 0.473 56 E N 2.541 122.587 120.200 -0.256 0.000 2.256 56 E HA 0.388 4.725 4.350 -0.021 0.000 0.267 56 E C -0.641 175.894 176.600 -0.109 0.000 0.892 56 E CA -0.900 55.316 56.400 -0.307 0.000 0.775 56 E CB 2.025 31.295 29.700 -0.717 0.000 1.207 56 E HN 0.599 nan 8.360 nan 0.000 0.420 57 K N 0.803 121.229 120.400 0.042 0.000 2.350 57 K HA 0.339 4.646 4.320 -0.021 0.000 0.279 57 K C 0.578 177.231 176.600 0.088 0.000 1.027 57 K CA -0.079 56.235 56.287 0.045 0.000 0.969 57 K CB 0.845 33.381 32.500 0.060 0.000 0.954 57 K HN 0.575 nan 8.250 nan 0.000 0.474 58 G N 1.302 110.120 108.800 0.030 0.000 2.641 58 G HA2 -0.017 3.930 3.960 -0.021 0.000 0.239 58 G HA3 -0.017 3.930 3.960 -0.021 0.000 0.239 58 G C 0.244 175.202 174.900 0.097 0.000 1.402 58 G CA -0.352 44.864 45.100 0.193 0.000 1.046 58 G HN 0.542 nan 8.290 nan 0.000 0.565 59 D N -0.269 120.187 120.400 0.094 0.000 2.144 59 D HA -0.103 4.525 4.640 -0.021 0.000 0.199 59 D C 1.399 177.731 176.300 0.053 0.000 0.984 59 D CA 1.267 55.312 54.000 0.076 0.000 0.834 59 D CB -0.054 40.797 40.800 0.086 0.000 0.955 59 D HN 0.404 nan 8.370 nan 0.000 0.465 60 I N -2.937 117.653 120.570 0.033 0.000 2.862 60 I HA 0.302 4.460 4.170 -0.021 0.000 0.285 60 I C -2.329 173.814 176.117 0.042 0.000 1.339 60 I CA -1.614 59.716 61.300 0.050 0.000 1.002 60 I CB 2.028 40.074 38.000 0.076 0.000 1.618 60 I HN -0.317 nan 8.210 nan 0.000 0.593 61 P HA 0.058 nan 4.420 nan 0.000 0.235 61 P C 0.239 177.654 177.300 0.191 0.000 1.177 61 P CA 0.489 63.542 63.100 -0.079 0.000 0.785 61 P CB 0.265 31.854 31.700 -0.184 0.000 0.885 65 Y N 1.410 121.742 120.300 0.052 0.000 2.409 65 Y HA 0.716 5.253 4.550 -0.021 0.000 0.343 65 Y C 0.332 176.292 175.900 0.101 0.000 0.973 65 Y CA -0.902 57.231 58.100 0.054 0.000 1.064 65 Y CB 1.871 40.401 38.460 0.116 0.000 1.207 65 Y HN -0.182 nan 8.280 nan 0.000 0.452 66 K N 1.521 121.974 120.400 0.088 0.000 2.306 66 K HA 0.963 5.270 4.320 -0.021 0.000 0.236 66 K C -1.100 175.308 176.600 -0.320 0.000 1.013 66 K CA -1.305 54.911 56.287 -0.119 0.000 0.857 66 K CB 2.412 34.857 32.500 -0.092 0.000 1.214 66 K HN 0.694 nan 8.250 nan 0.000 0.449 67 A N 0.361 122.923 122.820 -0.431 0.000 2.498 67 A HA 0.645 4.953 4.320 -0.021 0.000 0.298 67 A C -1.308 176.209 177.584 -0.111 0.000 1.075 67 A CA -0.597 51.237 52.037 -0.339 0.000 0.714 67 A CB 2.022 20.780 19.000 -0.403 0.000 1.299 67 A HN 0.433 nan 8.150 nan 0.000 0.407 68 S N -0.523 115.190 115.700 0.022 0.000 2.548 68 S HA 0.662 5.119 4.470 -0.021 0.000 0.276 68 S C -0.986 173.788 174.600 0.289 0.000 1.129 68 S CA -0.496 57.761 58.200 0.095 0.000 0.931 68 S CB 1.296 64.511 63.200 0.025 0.000 1.068 68 S HN 0.838 nan 8.310 nan 0.000 0.480 69 R N 4.885 125.490 120.500 0.175 0.000 2.564 69 R HA 0.447 4.774 4.340 -0.021 0.000 0.282 69 R C -2.009 174.305 176.300 0.023 0.000 1.573 69 R CA -1.882 54.289 56.100 0.118 0.000 1.588 69 R CB 0.766 31.006 30.300 -0.100 0.000 1.154 69 R HN 0.391 nan 8.270 nan 0.000 0.606 70 P HA -0.082 nan 4.420 nan 0.000 0.222 70 P C -0.464 176.834 177.300 -0.003 0.000 1.147 70 P CA 0.875 63.985 63.100 0.017 0.000 0.790 70 P CB 0.381 32.101 31.700 0.033 0.000 0.780 71 S N -3.018 112.679 115.700 -0.004 0.000 2.643 71 S HA 0.175 4.633 4.470 -0.021 0.000 0.270 71 S C 0.952 175.521 174.600 -0.051 0.000 1.166 71 S CA -0.762 57.423 58.200 -0.025 0.000 0.815 71 S CB 1.285 64.485 63.200 -0.001 0.000 1.139 71 S HN -0.051 nan 8.310 nan 0.000 0.472 72 Q N 0.315 120.075 119.800 -0.066 0.000 2.112 72 Q HA -0.224 4.104 4.340 -0.021 0.000 0.206 72 Q C 1.211 177.154 176.000 -0.095 0.000 0.987 72 Q CA 2.455 58.203 55.803 -0.092 0.000 0.858 72 Q CB -0.279 28.414 28.738 -0.075 0.000 0.905 72 Q HN 0.785 nan 8.270 nan 0.000 0.420 73 E N 0.463 120.615 120.200 -0.081 0.000 2.107 73 E HA -0.015 4.322 4.350 -0.021 0.000 0.191 73 E C -0.172 176.382 176.600 -0.078 0.000 0.982 73 E CA 0.763 57.072 56.400 -0.151 0.000 0.809 73 E CB 0.135 29.738 29.700 -0.161 0.000 0.756 73 E HN 0.355 nan 8.360 nan 0.000 0.459 74 N N -0.290 118.435 118.700 0.042 0.000 2.362 74 N HA 0.383 5.110 4.740 -0.021 0.000 0.298 74 N C -1.475 174.171 175.510 0.227 0.000 1.048 74 N CA -0.525 52.612 53.050 0.145 0.000 0.858 74 N CB 1.266 39.849 38.487 0.160 0.000 1.218 74 N HN -0.092 nan 8.380 nan 0.000 0.488 75 F N 1.499 121.491 119.950 0.070 0.000 2.671 75 F HA 0.422 4.939 4.527 -0.016 0.000 0.332 75 F C -0.995 175.031 175.800 0.376 0.000 1.189 75 F CA -0.986 57.091 58.000 0.128 0.000 0.988 75 F CB 0.850 39.852 39.000 0.004 0.000 1.258 75 F HN 0.305 nan 8.300 nan 0.000 0.471 76 S N 6.021 121.824 115.700 0.172 0.000 2.508 76 S HA 0.649 5.107 4.470 -0.021 0.000 0.284 76 S C -0.973 173.444 174.600 -0.306 0.000 1.192 76 S CA -0.570 57.645 58.200 0.024 0.000 1.070 76 S CB 1.802 64.999 63.200 -0.005 0.000 1.004 76 S HN 0.584 nan 8.310 nan 0.000 0.493 77 L N 3.838 124.673 121.223 -0.647 0.000 2.295 77 L HA 0.631 4.958 4.340 -0.021 0.000 0.285 77 L C -1.238 175.326 176.870 -0.509 0.000 1.035 77 L CA -0.251 54.044 54.840 -0.910 0.000 0.806 77 L CB 0.608 41.597 42.059 -1.782 0.000 1.214 77 L HN 0.628 nan 8.230 nan 0.000 0.426 78 I N 6.090 126.474 120.570 -0.310 0.000 2.447 78 I HA 0.342 4.499 4.170 -0.021 0.000 0.287 78 I C -0.911 175.137 176.117 -0.115 0.000 1.023 78 I CA -0.525 60.661 61.300 -0.191 0.000 1.083 78 I CB 1.521 39.435 38.000 -0.143 0.000 1.245 78 I HN 0.373 nan 8.210 nan 0.000 0.434 79 L N 5.628 126.772 121.223 -0.132 0.000 2.272 79 L HA 0.473 4.800 4.340 -0.021 0.000 0.289 79 L C 0.879 177.683 176.870 -0.110 0.000 1.032 79 L CA -0.586 54.175 54.840 -0.132 0.000 0.810 79 L CB 1.367 43.333 42.059 -0.155 0.000 1.205 79 L HN 0.629 nan 8.230 nan 0.000 0.422 80 E N 3.298 123.438 120.200 -0.100 0.000 2.170 80 E HA 0.132 4.469 4.350 -0.021 0.000 0.191 80 E C 0.142 176.703 176.600 -0.066 0.000 0.981 80 E CA 0.912 57.267 56.400 -0.074 0.000 0.830 80 E CB 0.536 30.200 29.700 -0.062 0.000 0.775 80 E HN 0.544 nan 8.360 nan 0.000 0.470 81 L N 0.923 122.098 121.223 -0.079 0.000 2.514 81 L HA 0.350 4.678 4.340 -0.021 0.000 0.257 81 L C -0.563 176.262 176.870 -0.076 0.000 1.101 81 L CA -0.652 54.150 54.840 -0.063 0.000 0.911 81 L CB 1.655 43.683 42.059 -0.053 0.000 1.162 81 L HN -0.149 nan 8.230 nan 0.000 0.477 82 A N 1.781 124.562 122.820 -0.066 0.000 2.498 82 A HA 0.559 4.866 4.320 -0.021 0.000 0.239 82 A C 0.492 178.055 177.584 -0.035 0.000 1.068 82 A CA 0.334 52.334 52.037 -0.061 0.000 0.766 82 A CB 0.289 19.265 19.000 -0.039 0.000 1.003 82 A HN 0.648 nan 8.150 nan 0.000 0.497 83 S N 1.385 117.066 115.700 -0.031 0.000 2.632 83 S HA 0.568 5.025 4.470 -0.021 0.000 0.289 83 S C 0.570 175.185 174.600 0.025 0.000 1.115 83 S CA -0.743 57.453 58.200 -0.006 0.000 0.889 83 S CB 0.937 64.123 63.200 -0.025 0.000 1.116 83 S HN 0.529 nan 8.310 nan 0.000 0.486 84 L N 1.593 122.842 121.223 0.043 0.000 2.191 84 L HA -0.090 4.237 4.340 -0.021 0.000 0.212 84 L C 2.812 179.725 176.870 0.072 0.000 1.103 84 L CA 1.471 56.353 54.840 0.070 0.000 0.769 84 L CB -0.797 41.309 42.059 0.079 0.000 0.908 84 L HN 0.955 nan 8.230 nan 0.000 0.438 85 S N -0.885 114.846 115.700 0.051 0.000 2.469 85 S HA -0.206 4.251 4.470 -0.021 0.000 0.238 85 S C 1.695 176.343 174.600 0.080 0.000 0.998 85 S CA 0.803 59.033 58.200 0.050 0.000 0.957 85 S CB -0.229 62.986 63.200 0.026 0.000 0.764 85 S HN 0.554 nan 8.310 nan 0.000 0.514 86 Q N 0.736 120.596 119.800 0.100 0.000 2.319 86 Q HA 0.175 4.503 4.340 -0.021 0.000 0.202 86 Q C -0.275 175.878 176.000 0.254 0.000 0.896 86 Q CA 0.009 55.933 55.803 0.201 0.000 0.942 86 Q CB 0.249 29.072 28.738 0.141 0.000 1.083 86 Q HN 0.388 nan 8.270 nan 0.000 0.510 87 T N 1.968 116.620 114.554 0.164 0.000 2.758 87 T HA 0.300 4.637 4.350 -0.021 0.000 0.281 87 T C -0.247 174.521 174.700 0.114 0.000 0.963 87 T CA 0.219 62.412 62.100 0.155 0.000 1.201 87 T CB 0.236 69.179 68.868 0.125 0.000 0.906 87 T HN 0.310 nan 8.240 nan 0.000 0.528 88 A N 3.377 126.263 122.820 0.111 0.000 2.511 88 A HA 0.632 4.939 4.320 -0.021 0.000 0.293 88 A C -1.000 176.529 177.584 -0.093 0.000 1.098 88 A CA -0.844 51.153 52.037 -0.067 0.000 0.643 88 A CB 0.833 19.667 19.000 -0.276 0.000 1.302 88 A HN 0.517 nan 8.150 nan 0.000 0.446 89 V N 1.036 120.846 119.914 -0.174 0.000 2.432 89 V HA 0.387 4.494 4.120 -0.021 0.000 0.271 89 V C -0.986 174.914 176.094 -0.323 0.000 1.046 89 V CA 0.156 62.332 62.300 -0.207 0.000 0.945 89 V CB -0.079 31.631 31.823 -0.189 0.000 0.992 89 V HN 0.612 nan 8.190 nan 0.000 0.471 90 Y N 4.375 124.569 120.300 -0.178 0.000 2.341 90 Y HA 0.635 5.173 4.550 -0.021 0.000 0.337 90 Y C -0.223 175.644 175.900 -0.054 0.000 1.014 90 Y CA -0.597 57.502 58.100 -0.001 0.000 1.111 90 Y CB 1.531 40.004 38.460 0.021 0.000 1.194 90 Y HN 0.505 nan 8.280 nan 0.000 0.462 91 F N 2.010 122.289 119.950 0.549 0.000 2.495 91 F HA 0.521 5.034 4.527 -0.023 0.000 0.327 91 F C -0.168 175.882 175.800 0.415 0.000 1.103 91 F CA -0.832 57.463 58.000 0.491 0.000 0.949 91 F CB 1.304 40.616 39.000 0.520 0.000 1.142 91 F HN 0.430 nan 8.300 nan 0.000 0.457 92 c N 3.342 122.063 118.600 0.201 0.000 2.376 92 c HA 0.963 5.520 4.570 -0.021 0.000 0.335 92 c C -0.319 173.691 174.090 -0.134 0.000 1.229 92 c CA -0.119 55.955 56.329 -0.425 0.000 1.867 92 c CB -0.248 41.717 42.510 -0.910 0.000 2.319 92 c HN 0.960 nan 8.230 nan 0.000 0.515 93 A N 3.472 126.189 122.820 -0.171 0.000 2.566 93 A HA 0.948 5.255 4.320 -0.021 0.000 0.292 93 A C -0.613 177.021 177.584 0.083 0.000 1.112 93 A CA -0.030 51.876 52.037 -0.218 0.000 0.707 93 A CB 1.647 20.143 19.000 -0.840 0.000 1.302 93 A HN 1.819 nan 8.150 nan 0.000 0.409 94 S N -0.237 115.560 115.700 0.162 0.000 2.588 94 S HA 0.912 5.369 4.470 -0.021 0.000 0.275 94 S C -0.587 174.266 174.600 0.423 0.000 1.130 94 S CA 0.267 58.657 58.200 0.316 0.000 0.855 94 S CB 1.544 64.906 63.200 0.269 0.000 1.116 94 S HN 2.412 nan 8.310 nan 0.000 0.472 95 S N 0.397 116.281 115.700 0.307 0.000 2.588 95 S HA 0.663 5.120 4.470 -0.021 0.000 0.269 95 S C -1.085 173.238 174.600 -0.462 0.000 1.157 95 S CA -0.677 57.453 58.200 -0.117 0.000 0.824 95 S CB 1.104 64.263 63.200 -0.068 0.000 1.126 95 S HN 0.934 nan 8.310 nan 0.000 0.464 96 D N 0.650 120.598 120.400 -0.754 0.000 2.430 96 D HA 0.183 4.810 4.640 -0.021 0.000 0.285 96 D C 1.865 178.010 176.300 -0.258 0.000 1.210 96 D CA -0.490 53.337 54.000 -0.289 0.000 1.080 96 D CB -0.506 40.149 40.800 -0.241 0.000 1.134 96 D HN 0.804 nan 8.370 nan 0.000 0.562 97 W N -0.201 121.010 121.300 -0.147 0.000 2.350 97 W HA -0.046 4.597 4.660 -0.028 0.000 0.289 97 W C 0.150 176.446 176.519 -0.372 0.000 1.215 97 W CA 0.053 57.238 57.345 -0.265 0.000 1.236 97 W CB -1.255 28.169 29.460 -0.059 0.000 1.130 97 W HN -0.109 nan 8.180 nan 0.000 0.541 98 V N 4.065 123.315 119.914 -1.107 0.000 2.220 98 V HA -0.103 4.004 4.120 -0.021 0.000 0.236 98 V C 1.750 177.285 176.094 -0.931 0.000 1.314 98 V CA 1.182 62.791 62.300 -1.152 0.000 1.349 98 V CB -1.013 30.039 31.823 -1.284 0.000 1.428 98 V HN 0.288 nan 8.190 nan 0.000 0.495 99 S N 1.890 117.173 115.700 -0.695 0.000 2.603 99 S HA 0.039 4.496 4.470 -0.021 0.000 0.220 99 S C 0.635 175.012 174.600 -0.372 0.000 0.967 99 S CA -0.262 57.645 58.200 -0.488 0.000 0.920 99 S CB -0.370 62.584 63.200 -0.410 0.000 0.773 99 S HN 0.714 nan 8.310 nan 0.000 0.529 106 Q N 2.585 122.133 119.800 -0.421 0.000 2.256 106 Q HA 0.364 4.691 4.340 -0.021 0.000 0.257 106 Q C -1.033 174.745 176.000 -0.369 0.000 0.936 106 Q CA -0.726 54.855 55.803 -0.370 0.000 0.903 106 Q CB 1.635 30.157 28.738 -0.361 0.000 1.263 106 Q HN 0.380 nan 8.270 nan 0.000 0.440 107 Y N 1.333 121.645 120.300 0.020 0.000 2.335 107 Y HA 0.341 4.878 4.550 -0.022 0.000 0.339 107 Y C -0.439 175.479 175.900 0.031 0.000 0.987 107 Y CA -0.626 57.534 58.100 0.100 0.000 1.140 107 Y CB 0.606 39.126 38.460 0.100 0.000 1.173 107 Y HN 0.489 nan 8.280 nan 0.000 0.486 108 F N 1.379 121.399 119.950 0.118 0.000 2.397 108 F HA 0.577 5.095 4.527 -0.017 0.000 0.331 108 F C 1.084 176.977 175.800 0.155 0.000 1.090 108 F CA -0.723 57.335 58.000 0.097 0.000 1.065 108 F CB 1.105 40.066 39.000 -0.063 0.000 1.184 108 F HN 0.597 nan 8.300 nan 0.000 0.499 109 G N 2.141 111.144 108.800 0.338 0.000 2.651 109 G HA2 0.275 4.222 3.960 -0.021 0.000 0.260 109 G HA3 0.275 4.222 3.960 -0.021 0.000 0.260 109 G C -1.819 173.317 174.900 0.392 0.000 1.216 109 G CA -0.986 44.284 45.100 0.283 0.000 0.913 109 G HN 0.464 nan 8.290 nan 0.000 0.535 110 P HA 0.110 nan 4.420 nan 0.000 0.221 110 P C 0.899 178.326 177.300 0.211 0.000 1.150 110 P CA 1.431 64.669 63.100 0.230 0.000 0.800 110 P CB 0.103 31.874 31.700 0.119 0.000 0.787 111 G N -1.428 107.407 108.800 0.059 0.000 2.629 111 G HA2 0.014 3.961 3.960 -0.021 0.000 0.686 111 G HA3 0.014 3.961 3.960 -0.021 0.000 0.686 111 G C -1.125 173.645 174.900 -0.216 0.000 1.232 111 G CA -0.723 44.138 45.100 -0.399 0.000 0.803 111 G HN 0.126 nan 8.290 nan 0.000 0.638 112 T N 1.496 115.917 114.554 -0.221 0.000 2.937 112 T HA 0.570 4.907 4.350 -0.021 0.000 0.297 112 T C 0.207 174.834 174.700 -0.123 0.000 0.991 112 T CA -0.728 61.304 62.100 -0.113 0.000 0.990 112 T CB 1.334 70.201 68.868 -0.001 0.000 0.991 112 T HN 0.653 nan 8.240 nan 0.000 0.440 113 R N 2.308 122.671 120.500 -0.229 0.000 2.216 113 R HA 0.470 4.797 4.340 -0.021 0.000 0.332 113 R C -0.722 175.477 176.300 -0.169 0.000 1.056 113 R CA -0.726 55.202 56.100 -0.286 0.000 0.901 113 R CB 0.612 30.546 30.300 -0.609 0.000 1.039 113 R HN 0.354 nan 8.270 nan 0.000 0.456 114 L N 2.488 123.737 121.223 0.043 0.000 2.329 114 L HA 0.488 4.816 4.340 -0.021 0.000 0.279 114 L C -0.481 176.498 176.870 0.181 0.000 1.014 114 L CA 0.232 55.151 54.840 0.131 0.000 0.814 114 L CB 2.137 44.276 42.059 0.134 0.000 1.257 114 L HN 0.506 nan 8.230 nan 0.000 0.424 115 T N 4.303 118.966 114.554 0.182 0.000 2.724 115 T HA 0.856 5.193 4.350 -0.021 0.000 0.274 115 T C -1.154 173.586 174.700 0.068 0.000 0.984 115 T CA -0.719 61.449 62.100 0.113 0.000 1.024 115 T CB 1.361 70.244 68.868 0.024 0.000 1.320 115 T HN 0.570 nan 8.240 nan 0.000 0.555 116 L N -0.051 121.232 121.223 0.100 0.000 3.025 116 L HA 0.227 4.554 4.340 -0.021 0.000 0.240 116 L C 0.845 177.780 176.870 0.108 0.000 0.985 116 L CA -0.687 54.238 54.840 0.142 0.000 1.029 116 L CB 1.947 44.108 42.059 0.169 0.000 1.519 116 L HN 0.728 nan 8.230 nan 0.000 0.422 117 E N 0.317 120.588 120.200 0.119 0.000 2.153 117 E HA -0.132 4.205 4.350 -0.021 0.000 0.194 117 E C -0.081 176.553 176.600 0.058 0.000 0.988 117 E CA 1.301 57.751 56.400 0.082 0.000 0.811 117 E CB 0.446 30.199 29.700 0.090 0.000 0.746 117 E HN 0.519 nan 8.360 nan 0.000 0.466 118 D N -1.786 118.650 120.400 0.059 0.000 2.837 118 D HA 0.109 4.736 4.640 -0.021 0.000 0.220 118 D C 0.416 176.758 176.300 0.069 0.000 1.236 118 D CA -0.451 53.571 54.000 0.036 0.000 0.838 118 D CB 1.474 42.269 40.800 -0.008 0.000 1.647 118 D HN 0.013 nan 8.370 nan 0.000 0.486 119 L N 2.510 123.793 121.223 0.099 0.000 2.395 119 L HA -0.029 4.298 4.340 -0.021 0.000 0.218 119 L C 2.491 179.529 176.870 0.281 0.000 1.130 119 L CA 0.375 55.337 54.840 0.202 0.000 0.826 119 L CB -0.173 42.045 42.059 0.266 0.000 0.941 119 L HN 0.413 nan 8.230 nan 0.000 0.451 120 R N 0.070 120.641 120.500 0.119 0.000 2.117 120 R HA -0.197 4.130 4.340 -0.021 0.000 0.243 120 R C 1.496 177.869 176.300 0.121 0.000 1.143 120 R CA 1.822 57.967 56.100 0.074 0.000 0.968 120 R CB -0.621 29.637 30.300 -0.071 0.000 0.863 120 R HN 0.360 nan 8.270 nan 0.000 0.444 121 N N 0.927 119.620 118.700 -0.013 0.000 2.494 121 N HA 0.006 4.733 4.740 -0.021 0.000 0.182 121 N C -0.137 175.500 175.510 0.211 0.000 1.076 121 N CA 0.491 53.466 53.050 -0.124 0.000 0.908 121 N CB 0.205 38.226 38.487 -0.777 0.000 0.967 121 N HN 0.032 nan 8.380 nan 0.000 0.449 122 V N 1.440 121.549 119.914 0.325 0.000 2.485 122 V HA 0.059 4.166 4.120 -0.021 0.000 0.287 122 V C 0.618 176.867 176.094 0.258 0.000 1.022 122 V CA 0.492 63.005 62.300 0.354 0.000 1.067 122 V CB 0.783 32.754 31.823 0.246 0.000 0.967 122 V HN 0.062 nan 8.190 nan 0.000 0.479 123 T N 7.246 121.961 114.554 0.269 0.000 3.032 123 T HA 0.492 4.829 4.350 -0.021 0.000 0.312 123 T C -2.939 171.656 174.700 -0.176 0.000 1.078 123 T CA -1.496 60.650 62.100 0.076 0.000 1.028 123 T CB 2.161 71.097 68.868 0.115 0.000 1.091 123 T HN 0.391 nan 8.240 nan 0.000 0.457 124 P HA 0.310 nan 4.420 nan 0.000 0.272 124 P C -2.604 174.468 177.300 -0.381 0.000 1.230 124 P CA -1.243 61.288 63.100 -0.948 0.000 0.788 124 P CB -0.243 31.094 31.700 -0.606 0.000 0.949 125 P HA 0.130 nan 4.420 nan 0.000 0.274 125 P C -0.715 176.587 177.300 0.003 0.000 1.237 125 P CA 0.000 63.116 63.100 0.026 0.000 0.793 125 P CB 0.557 32.237 31.700 -0.032 0.000 0.977 126 K N 1.368 121.819 120.400 0.084 0.000 2.263 126 K HA 0.372 4.679 4.320 -0.021 0.000 0.272 126 K C -0.664 175.981 176.600 0.075 0.000 1.033 126 K CA -0.810 55.511 56.287 0.056 0.000 0.884 126 K CB 1.293 33.832 32.500 0.065 0.000 1.107 126 K HN 0.226 nan 8.250 nan 0.000 0.460 127 V N 2.439 122.374 119.914 0.036 0.000 2.370 127 V HA 0.227 4.335 4.120 -0.021 0.000 0.279 127 V C 0.115 176.237 176.094 0.048 0.000 1.029 127 V CA -0.424 61.898 62.300 0.036 0.000 0.870 127 V CB 1.501 33.312 31.823 -0.020 0.000 0.984 127 V HN 0.634 nan 8.190 nan 0.000 0.451 128 S N 4.895 120.656 115.700 0.102 0.000 2.473 128 S HA 0.657 5.114 4.470 -0.021 0.000 0.307 128 S C -0.711 173.980 174.600 0.152 0.000 1.094 128 S CA -0.417 57.845 58.200 0.103 0.000 1.070 128 S CB 1.466 64.781 63.200 0.191 0.000 1.019 128 S HN 0.563 nan 8.310 nan 0.000 0.480 129 L N 4.174 125.424 121.223 0.045 0.000 2.282 129 L HA 0.636 4.963 4.340 -0.021 0.000 0.288 129 L C -1.607 175.272 176.870 0.015 0.000 1.033 129 L CA -0.124 54.781 54.840 0.109 0.000 0.807 129 L CB 0.270 42.382 42.059 0.089 0.000 1.209 129 L HN 0.504 nan 8.230 nan 0.000 0.423 130 F N 3.085 123.064 119.950 0.048 0.000 2.427 130 F HA 0.447 4.961 4.527 -0.021 0.000 0.346 130 F C 0.422 176.201 175.800 -0.035 0.000 1.120 130 F CA -0.540 57.472 58.000 0.021 0.000 1.033 130 F CB 1.385 40.394 39.000 0.016 0.000 1.126 130 F HN 0.473 nan 8.300 nan 0.000 0.462 131 E N 4.081 124.333 120.200 0.087 0.000 2.313 131 E HA 0.324 4.661 4.350 -0.021 0.000 0.272 131 E C -2.181 174.382 176.600 -0.062 0.000 1.038 131 E CA -1.886 54.493 56.400 -0.035 0.000 0.863 131 E CB 0.453 30.216 29.700 0.104 0.000 1.060 131 E HN 0.297 nan 8.360 nan 0.000 0.402 132 P HA -0.059 nan 4.420 nan 0.000 0.269 132 P C -0.589 176.692 177.300 -0.032 0.000 1.217 132 P CA -0.075 62.890 63.100 -0.224 0.000 0.783 132 P CB 0.561 31.966 31.700 -0.491 0.000 0.898 133 S N 0.694 116.382 115.700 -0.021 0.000 2.548 133 S HA 0.083 4.540 4.470 -0.021 0.000 0.277 133 S C 1.188 175.825 174.600 0.062 0.000 1.315 133 S CA -0.418 57.800 58.200 0.031 0.000 1.050 133 S CB 0.100 63.310 63.200 0.016 0.000 0.918 133 S HN 0.264 nan 8.310 nan 0.000 0.497 134 K N 3.319 123.776 120.400 0.094 0.000 2.103 134 K HA -0.131 4.176 4.320 -0.021 0.000 0.207 134 K C 2.235 178.888 176.600 0.090 0.000 1.048 134 K CA 1.480 57.837 56.287 0.117 0.000 0.930 134 K CB -0.338 32.229 32.500 0.112 0.000 0.716 134 K HN 0.737 nan 8.250 nan 0.000 0.444 135 A N 1.379 124.237 122.820 0.062 0.000 1.902 135 A HA -0.228 4.080 4.320 -0.021 0.000 0.217 135 A C 2.055 179.663 177.584 0.040 0.000 1.181 135 A CA 1.562 53.628 52.037 0.047 0.000 0.623 135 A CB -0.403 18.617 19.000 0.034 0.000 0.818 135 A HN 0.379 nan 8.150 nan 0.000 0.443 136 E N -0.280 119.936 120.200 0.028 0.000 2.077 136 E HA -0.169 4.168 4.350 -0.021 0.000 0.193 136 E C 1.855 178.473 176.600 0.031 0.000 0.989 136 E CA 1.183 57.590 56.400 0.012 0.000 0.800 136 E CB -0.130 29.557 29.700 -0.020 0.000 0.746 136 E HN 0.510 nan 8.360 nan 0.000 0.452 137 I N 1.146 121.752 120.570 0.059 0.000 2.179 137 I HA -0.233 3.925 4.170 -0.021 0.000 0.242 137 I C 2.574 178.770 176.117 0.132 0.000 1.088 137 I CA 1.334 62.701 61.300 0.111 0.000 1.357 137 I CB -1.384 36.723 38.000 0.180 0.000 1.051 137 I HN 0.139 nan 8.210 nan 0.000 0.409 138 A N 0.991 123.879 122.820 0.113 0.000 1.898 138 A HA -0.152 4.155 4.320 -0.021 0.000 0.216 138 A C 1.937 179.561 177.584 0.067 0.000 1.181 138 A CA 1.476 53.570 52.037 0.094 0.000 0.620 138 A CB -0.532 18.514 19.000 0.077 0.000 0.819 138 A HN 0.446 nan 8.150 nan 0.000 0.442 139 N N -0.852 117.879 118.700 0.051 0.000 2.463 139 N HA 0.037 4.764 4.740 -0.021 0.000 0.181 139 N C 0.815 176.344 175.510 0.031 0.000 1.078 139 N CA 0.843 53.914 53.050 0.036 0.000 0.902 139 N CB 0.252 38.755 38.487 0.026 0.000 0.970 139 N HN 0.562 nan 8.380 nan 0.000 0.451 140 K N -0.228 120.193 120.400 0.036 0.000 2.608 140 K HA 0.109 4.416 4.320 -0.021 0.000 0.214 140 K C -0.617 176.005 176.600 0.035 0.000 1.469 140 K CA -0.034 56.269 56.287 0.026 0.000 1.012 140 K CB 1.005 33.511 32.500 0.010 0.000 1.211 140 K HN -0.238 nan 8.250 nan 0.000 0.627 141 Q N 1.058 120.894 119.800 0.060 0.000 2.451 141 Q HA -0.192 4.135 4.340 -0.021 0.000 0.305 141 Q C -1.217 174.820 176.000 0.060 0.000 1.345 141 Q CA 1.183 57.037 55.803 0.084 0.000 0.854 141 Q CB -1.311 27.478 28.738 0.085 0.000 1.162 141 Q HN 0.199 nan 8.270 nan 0.000 0.440 142 K N -1.032 119.389 120.400 0.034 0.000 2.533 142 K HA 0.888 5.196 4.320 -0.021 0.000 0.272 142 K C -1.424 175.144 176.600 -0.053 0.000 0.985 142 K CA -0.460 55.822 56.287 -0.009 0.000 0.876 142 K CB 1.978 34.459 32.500 -0.032 0.000 1.452 142 K HN 0.102 nan 8.250 nan 0.000 0.439 143 A N 0.973 123.717 122.820 -0.127 0.000 2.381 143 A HA 0.509 4.816 4.320 -0.021 0.000 0.299 143 A C -1.146 176.255 177.584 -0.304 0.000 1.049 143 A CA -0.601 51.278 52.037 -0.263 0.000 0.715 143 A CB 1.340 20.070 19.000 -0.450 0.000 1.222 143 A HN 0.479 nan 8.150 nan 0.000 0.428 144 T N 3.581 117.969 114.554 -0.277 0.000 2.832 144 T HA 0.418 4.755 4.350 -0.021 0.000 0.313 144 T C -0.164 174.354 174.700 -0.304 0.000 1.035 144 T CA -0.061 61.881 62.100 -0.263 0.000 0.950 144 T CB -0.156 68.614 68.868 -0.164 0.000 0.984 144 T HN 0.417 nan 8.240 nan 0.000 0.486 145 L N 4.083 125.062 121.223 -0.407 0.000 2.410 145 L HA 0.325 4.652 4.340 -0.021 0.000 0.273 145 L C -0.012 176.821 176.870 -0.062 0.000 1.152 145 L CA 0.142 54.796 54.840 -0.311 0.000 0.855 145 L CB 0.724 42.521 42.059 -0.437 0.000 1.129 145 L HN 0.358 nan 8.230 nan 0.000 0.463 146 V N 3.024 123.003 119.914 0.108 0.000 2.459 146 V HA 0.357 4.465 4.120 -0.021 0.000 0.295 146 V C -0.349 175.954 176.094 0.347 0.000 1.029 146 V CA -0.741 61.686 62.300 0.212 0.000 0.874 146 V CB 1.769 33.628 31.823 0.060 0.000 0.985 146 V HN 0.885 nan 8.190 nan 0.000 0.438 147 c N 6.737 125.557 118.600 0.367 0.000 2.355 147 c HA 0.848 5.405 4.570 -0.021 0.000 0.332 147 c C -0.647 173.524 174.090 0.135 0.000 1.255 147 c CA -0.510 55.923 56.329 0.174 0.000 1.792 147 c CB 0.496 42.911 42.510 -0.158 0.000 2.300 147 c HN 0.834 nan 8.230 nan 0.000 0.515 148 L N 6.146 127.463 121.223 0.157 0.000 2.457 148 L HA 0.710 5.037 4.340 -0.021 0.000 0.266 148 L C -0.085 176.884 176.870 0.165 0.000 0.979 148 L CA -0.008 54.923 54.840 0.151 0.000 0.857 148 L CB 1.244 43.387 42.059 0.141 0.000 1.213 148 L HN 0.891 nan 8.230 nan 0.000 0.418 149 A N 5.870 128.801 122.820 0.185 0.000 2.260 149 A HA 0.880 5.187 4.320 -0.021 0.000 0.308 149 A C -0.149 177.672 177.584 0.396 0.000 1.254 149 A CA -0.481 51.705 52.037 0.248 0.000 0.874 149 A CB 0.453 19.565 19.000 0.186 0.000 1.153 149 A HN 0.779 nan 8.150 nan 0.000 0.527 150 R N 0.827 121.525 120.500 0.331 0.000 2.930 150 R HA 0.686 5.013 4.340 -0.021 0.000 0.257 150 R C 0.784 177.234 176.300 0.251 0.000 1.107 150 R CA -0.348 55.898 56.100 0.242 0.000 0.999 150 R CB 1.498 31.885 30.300 0.145 0.000 1.209 150 R HN 1.474 nan 8.270 nan 0.000 0.486 151 G N 0.853 109.719 108.800 0.110 0.000 2.168 151 G HA2 -0.282 3.665 3.960 -0.021 0.000 0.257 151 G HA3 -0.282 3.665 3.960 -0.021 0.000 0.257 151 G C -0.163 174.846 174.900 0.183 0.000 0.997 151 G CA 0.978 46.141 45.100 0.104 0.000 0.708 151 G HN 0.483 nan 8.290 nan 0.000 0.520 152 F N -1.140 118.924 119.950 0.191 0.000 2.422 152 F HA 0.858 5.373 4.527 -0.021 0.000 0.333 152 F C -0.345 175.772 175.800 0.528 0.000 1.095 152 F CA -2.691 55.457 58.000 0.247 0.000 1.038 152 F CB 1.100 40.212 39.000 0.188 0.000 1.156 152 F HN -0.017 nan 8.300 nan 0.000 0.483 153 F N 3.594 123.829 119.950 0.476 0.000 2.561 153 F HA 0.726 5.240 4.527 -0.021 0.000 0.321 153 F C -2.389 173.719 175.800 0.512 0.000 1.065 153 F CA -2.728 55.564 58.000 0.487 0.000 0.934 153 F CB 1.793 40.979 39.000 0.310 0.000 1.215 153 F HN 0.410 nan 8.300 nan 0.000 0.471 154 P HA -0.255 nan 4.420 nan 0.000 0.286 154 P C -0.889 176.297 177.300 -0.190 0.000 1.638 154 P CA 1.113 63.840 63.100 -0.623 0.000 1.303 154 P CB 0.354 31.588 31.700 -0.777 0.000 0.570 155 D N 0.344 120.536 120.400 -0.346 0.000 2.889 155 D HA -0.007 4.620 4.640 -0.021 0.000 0.243 155 D C -0.060 176.317 176.300 0.128 0.000 1.270 155 D CA 0.135 54.055 54.000 -0.134 0.000 0.838 155 D CB -1.116 39.286 40.800 -0.662 0.000 1.040 155 D HN 0.555 nan 8.370 nan 0.000 0.480 156 H N 0.425 119.415 119.070 -0.134 0.000 2.982 156 H HA 0.365 4.909 4.556 -0.021 0.000 0.261 156 H C -0.092 175.177 175.328 -0.098 0.000 1.603 156 H CA -0.871 55.075 56.048 -0.170 0.000 1.398 156 H CB 0.435 30.047 29.762 -0.249 0.000 1.693 156 H HN 0.099 nan 8.280 nan 0.000 0.535 157 V N 0.155 120.099 119.914 0.051 0.000 2.841 157 V HA 0.462 4.569 4.120 -0.021 0.000 0.310 157 V C -0.509 175.599 176.094 0.025 0.000 1.090 157 V CA -1.124 61.177 62.300 0.001 0.000 0.930 157 V CB 2.732 34.409 31.823 -0.243 0.000 1.014 157 V HN 0.515 nan 8.190 nan 0.000 0.425 158 E N 2.748 122.978 120.200 0.048 0.000 2.199 158 E HA 0.662 4.999 4.350 -0.021 0.000 0.269 158 E C -1.416 175.195 176.600 0.017 0.000 0.899 158 E CA -0.724 55.704 56.400 0.047 0.000 0.772 158 E CB 2.945 32.699 29.700 0.090 0.000 1.155 158 E HN 0.781 nan 8.360 nan 0.000 0.408 159 L N 2.843 124.074 121.223 0.014 0.000 2.319 159 L HA 0.430 4.757 4.340 -0.021 0.000 0.281 159 L C -0.745 176.117 176.870 -0.014 0.000 1.005 159 L CA -0.215 54.609 54.840 -0.027 0.000 0.828 159 L CB 0.986 43.018 42.059 -0.046 0.000 1.227 159 L HN 0.626 nan 8.230 nan 0.000 0.415 160 S N 2.295 117.986 115.700 -0.016 0.000 2.664 160 S HA 0.639 5.096 4.470 -0.021 0.000 0.304 160 S C -1.204 173.335 174.600 -0.102 0.000 1.099 160 S CA -0.752 57.434 58.200 -0.024 0.000 1.003 160 S CB 1.328 64.531 63.200 0.004 0.000 1.092 160 S HN 0.565 nan 8.310 nan 0.000 0.525 161 W N 0.014 121.224 121.300 -0.149 0.000 2.627 161 W HA 0.667 5.314 4.660 -0.021 0.000 0.339 161 W C -1.623 174.742 176.519 -0.257 0.000 1.058 161 W CA -0.300 57.007 57.345 -0.064 0.000 1.223 161 W CB 1.643 31.056 29.460 -0.079 0.000 1.389 161 W HN 0.683 nan 8.180 nan 0.000 0.541 162 W N 2.923 124.349 121.300 0.210 0.000 2.756 162 W HA 0.581 5.228 4.660 -0.022 0.000 0.333 162 W C -1.421 175.090 176.519 -0.015 0.000 1.025 162 W CA -0.896 56.476 57.345 0.045 0.000 1.246 162 W CB 0.937 30.371 29.460 -0.044 0.000 1.358 162 W HN -0.160 nan 8.180 nan 0.000 0.444 163 V N 4.472 124.454 119.914 0.114 0.000 2.409 163 V HA 0.298 4.405 4.120 -0.021 0.000 0.291 163 V C 0.084 176.129 176.094 -0.082 0.000 1.020 163 V CA -1.083 61.155 62.300 -0.103 0.000 0.848 163 V CB 1.473 33.275 31.823 -0.036 0.000 0.990 163 V HN 0.694 nan 8.190 nan 0.000 0.430 164 N N 3.921 122.516 118.700 -0.175 0.000 2.725 164 N HA -0.214 4.513 4.740 -0.021 0.000 0.249 164 N C 1.163 176.739 175.510 0.110 0.000 1.103 164 N CA 1.666 54.711 53.050 -0.009 0.000 0.707 164 N CB -1.208 37.276 38.487 -0.005 0.000 1.043 164 N HN 1.546 nan 8.380 nan 0.000 0.553 165 G N -1.184 107.712 108.800 0.159 0.000 2.199 165 G HA2 -0.364 3.583 3.960 -0.021 0.000 0.254 165 G HA3 -0.364 3.583 3.960 -0.021 0.000 0.254 165 G C -0.057 175.075 174.900 0.388 0.000 0.982 165 G CA 0.940 46.184 45.100 0.240 0.000 0.632 165 G HN 0.821 nan 8.290 nan 0.000 0.529 166 K N 0.470 121.046 120.400 0.294 0.000 2.207 166 K HA 0.729 5.036 4.320 -0.021 0.000 0.255 166 K C -0.207 176.359 176.600 -0.056 0.000 0.941 166 K CA -0.901 55.499 56.287 0.189 0.000 0.825 166 K CB 2.385 34.929 32.500 0.073 0.000 1.119 166 K HN 0.214 nan 8.250 nan 0.000 0.430 167 E N 2.378 122.239 120.200 -0.564 0.000 2.360 167 E HA 0.162 4.499 4.350 -0.021 0.000 0.269 167 E C -0.666 175.538 176.600 -0.659 0.000 1.022 167 E CA -0.850 54.873 56.400 -1.128 0.000 0.887 167 E CB 1.006 29.757 29.700 -1.581 0.000 0.990 167 E HN 0.526 nan 8.360 nan 0.000 0.426 168 V N 2.034 121.575 119.914 -0.621 0.000 2.823 168 V HA 0.439 4.547 4.120 -0.021 0.000 0.312 168 V C -0.654 175.097 176.094 -0.571 0.000 1.072 168 V CA -0.365 61.660 62.300 -0.459 0.000 0.937 168 V CB 1.720 33.422 31.823 -0.201 0.000 1.013 168 V HN 0.905 nan 8.190 nan 0.000 0.430 169 H N 1.251 120.270 119.070 -0.085 0.000 2.657 169 H HA 0.365 4.908 4.556 -0.021 0.000 0.262 169 H C 1.473 176.762 175.328 -0.065 0.000 0.965 169 H CA 0.773 56.786 56.048 -0.058 0.000 1.184 169 H CB 0.510 30.238 29.762 -0.056 0.000 1.443 169 H HN 0.753 nan 8.280 nan 0.000 0.462 170 S N 0.413 116.133 115.700 0.033 0.000 2.549 170 S HA 0.336 4.793 4.470 -0.021 0.000 0.283 170 S C 1.281 175.824 174.600 -0.097 0.000 1.320 170 S CA 0.568 58.751 58.200 -0.030 0.000 1.058 170 S CB 0.003 63.176 63.200 -0.045 0.000 0.882 170 S HN 0.847 nan 8.310 nan 0.000 0.498 171 G N 2.475 111.215 108.800 -0.099 0.000 2.182 171 G HA2 -0.167 3.780 3.960 -0.021 0.000 0.248 171 G HA3 -0.167 3.780 3.960 -0.021 0.000 0.248 171 G C -0.216 174.570 174.900 -0.190 0.000 1.042 171 G CA 0.134 45.145 45.100 -0.147 0.000 0.775 171 G HN 1.096 nan 8.290 nan 0.000 0.501 172 V N -0.406 119.436 119.914 -0.120 0.000 2.709 172 V HA 0.852 4.959 4.120 -0.021 0.000 0.308 172 V C 0.039 176.136 176.094 0.006 0.000 1.062 172 V CA -0.089 62.152 62.300 -0.098 0.000 0.901 172 V CB 2.235 34.040 31.823 -0.029 0.000 1.003 172 V HN 0.864 nan 8.190 nan 0.000 0.425 173 S N 2.780 118.509 115.700 0.049 0.000 2.571 173 S HA 0.463 4.920 4.470 -0.021 0.000 0.238 173 S C -0.244 174.436 174.600 0.134 0.000 1.153 173 S CA -0.151 58.094 58.200 0.076 0.000 1.141 173 S CB 0.962 64.184 63.200 0.037 0.000 1.133 173 S HN 1.124 nan 8.310 nan 0.000 0.464 174 T N 1.621 116.268 114.554 0.156 0.000 2.882 174 T HA 0.454 4.791 4.350 -0.021 0.000 0.287 174 T C -0.252 174.532 174.700 0.140 0.000 1.014 174 T CA -0.595 61.605 62.100 0.166 0.000 1.049 174 T CB 0.496 69.455 68.868 0.152 0.000 1.001 174 T HN 0.490 nan 8.240 nan 0.000 0.525 175 D N 3.698 124.199 120.400 0.168 0.000 2.424 175 D HA 0.155 4.782 4.640 -0.021 0.000 0.244 175 D C -0.907 175.457 176.300 0.107 0.000 1.134 175 D CA -1.538 52.569 54.000 0.178 0.000 0.881 175 D CB 1.358 42.346 40.800 0.315 0.000 1.191 175 D HN 0.464 nan 8.370 nan 0.000 0.445 176 P HA -0.128 nan 4.420 nan 0.000 0.216 176 P C 0.200 177.499 177.300 -0.002 0.000 1.153 176 P CA 1.203 64.319 63.100 0.026 0.000 0.844 176 P CB 0.400 32.106 31.700 0.009 0.000 0.787 177 Q N -0.552 119.215 119.800 -0.055 0.000 2.365 177 Q HA 0.688 5.015 4.340 -0.021 0.000 0.269 177 Q C -0.907 175.020 176.000 -0.122 0.000 1.061 177 Q CA -1.248 54.502 55.803 -0.089 0.000 0.816 177 Q CB 2.210 30.870 28.738 -0.130 0.000 1.325 177 Q HN -0.071 nan 8.270 nan 0.000 0.446 178 A N 2.218 125.043 122.820 0.008 0.000 2.445 178 A HA 0.326 4.633 4.320 -0.021 0.000 0.242 178 A C -1.142 176.490 177.584 0.081 0.000 1.075 178 A CA -0.097 52.036 52.037 0.160 0.000 0.777 178 A CB -0.077 19.092 19.000 0.282 0.000 1.013 178 A HN 0.632 nan 8.150 nan 0.000 0.493 179 Y N 0.634 121.065 120.300 0.218 0.000 2.334 179 Y HA 0.371 4.909 4.550 -0.021 0.000 0.328 179 Y C 0.735 176.719 175.900 0.140 0.000 1.130 179 Y CA -0.077 58.118 58.100 0.158 0.000 1.163 179 Y CB 1.394 39.908 38.460 0.089 0.000 1.207 179 Y HN 0.627 nan 8.280 nan 0.000 0.471 180 K N 3.310 123.829 120.400 0.198 0.000 2.262 180 K HA 0.071 4.378 4.320 -0.021 0.000 0.282 180 K C 0.588 177.151 176.600 -0.060 0.000 1.066 180 K CA -0.164 56.079 56.287 -0.074 0.000 0.901 180 K CB 0.599 33.032 32.500 -0.111 0.000 1.089 180 K HN 0.870 nan 8.250 nan 0.000 0.476 181 E N 1.622 121.747 120.200 -0.125 0.000 2.307 181 E HA 0.082 4.419 4.350 -0.021 0.000 0.195 181 E C -0.118 176.412 176.600 -0.117 0.000 0.975 181 E CA -0.031 56.318 56.400 -0.085 0.000 0.878 181 E CB 0.598 30.263 29.700 -0.059 0.000 0.845 181 E HN 0.218 nan 8.360 nan 0.000 0.488 190 Y N 1.164 121.240 120.300 -0.372 0.000 2.534 190 Y HA 0.842 5.380 4.550 -0.021 0.000 0.329 190 Y C 0.431 175.882 175.900 -0.748 0.000 1.154 190 Y CA -0.630 57.107 58.100 -0.605 0.000 1.192 190 Y CB 1.494 39.471 38.460 -0.806 0.000 1.275 190 Y HN 0.834 nan 8.280 nan 0.000 0.491 191 A N 1.773 124.553 122.820 -0.067 0.000 2.449 191 A HA 0.796 5.103 4.320 -0.021 0.000 0.302 191 A C -2.233 175.619 177.584 0.447 0.000 1.048 191 A CA -0.607 51.550 52.037 0.201 0.000 0.708 191 A CB 1.540 20.630 19.000 0.150 0.000 1.274 191 A HN 0.633 nan 8.150 nan 0.000 0.410 192 L N 1.616 123.144 121.223 0.508 0.000 2.455 192 L HA 0.805 5.132 4.340 -0.021 0.000 0.264 192 L C -0.173 176.856 176.870 0.264 0.000 0.968 192 L CA 0.264 55.348 54.840 0.408 0.000 0.827 192 L CB 2.316 44.608 42.059 0.389 0.000 1.317 192 L HN 1.073 nan 8.230 nan 0.000 0.407 193 S N 2.448 118.282 115.700 0.223 0.000 2.570 193 S HA 0.942 5.399 4.470 -0.021 0.000 0.286 193 S C -0.933 173.771 174.600 0.172 0.000 1.099 193 S CA -0.473 57.820 58.200 0.155 0.000 0.913 193 S CB 1.921 65.172 63.200 0.086 0.000 1.085 193 S HN 0.827 nan 8.310 nan 0.000 0.480 194 S N 0.594 116.415 115.700 0.203 0.000 2.556 194 S HA 0.631 5.089 4.470 -0.021 0.000 0.271 194 S C -1.403 173.428 174.600 0.384 0.000 1.135 194 S CA -0.835 57.548 58.200 0.305 0.000 0.858 194 S CB 1.450 64.890 63.200 0.401 0.000 1.114 194 S HN 0.825 nan 8.310 nan 0.000 0.468 195 R N 1.176 121.828 120.500 0.253 0.000 2.604 195 R HA 0.665 4.992 4.340 -0.021 0.000 0.287 195 R C -1.420 174.721 176.300 -0.265 0.000 0.970 195 R CA -0.815 55.312 56.100 0.045 0.000 0.946 195 R CB 1.594 31.873 30.300 -0.035 0.000 1.127 195 R HN 0.465 nan 8.270 nan 0.000 0.473 196 L N 2.607 123.468 121.223 -0.603 0.000 2.372 196 L HA 0.445 4.772 4.340 -0.021 0.000 0.273 196 L C -1.016 175.540 176.870 -0.524 0.000 0.989 196 L CA -0.306 54.004 54.840 -0.884 0.000 0.841 196 L CB 1.403 42.453 42.059 -1.680 0.000 1.225 196 L HN 0.505 nan 8.230 nan 0.000 0.414 197 R N 4.423 124.702 120.500 -0.367 0.000 2.387 197 R HA 0.864 5.191 4.340 -0.021 0.000 0.314 197 R C -1.341 174.821 176.300 -0.230 0.000 0.958 197 R CA -0.536 55.402 56.100 -0.270 0.000 0.846 197 R CB 1.439 31.624 30.300 -0.192 0.000 1.147 197 R HN 0.586 nan 8.270 nan 0.000 0.447 198 V N 0.573 120.373 119.914 -0.189 0.000 3.160 198 V HA 0.623 4.731 4.120 -0.021 0.000 0.310 198 V C -0.091 175.983 176.094 -0.034 0.000 1.181 198 V CA -1.039 61.179 62.300 -0.137 0.000 1.047 198 V CB 1.636 33.410 31.823 -0.083 0.000 1.068 198 V HN 0.889 nan 8.190 nan 0.000 0.441 199 S N 1.178 116.885 115.700 0.012 0.000 2.576 199 S HA 0.506 4.963 4.470 -0.021 0.000 0.272 199 S C 1.429 176.133 174.600 0.172 0.000 1.352 199 S CA 0.221 58.472 58.200 0.085 0.000 1.021 199 S CB 1.052 64.309 63.200 0.095 0.000 0.887 199 S HN 2.031 nan 8.310 nan 0.000 0.542 200 A N 2.451 125.360 122.820 0.148 0.000 1.873 200 A HA -0.080 4.227 4.320 -0.021 0.000 0.218 200 A C 2.324 180.039 177.584 0.220 0.000 1.193 200 A CA 2.304 54.436 52.037 0.158 0.000 0.629 200 A CB -2.104 17.040 19.000 0.241 0.000 0.826 200 A HN 0.961 nan 8.150 nan 0.000 0.447 201 T N -1.065 113.664 114.554 0.293 0.000 2.849 201 T HA -0.121 4.216 4.350 -0.021 0.000 0.270 201 T C 1.508 176.380 174.700 0.287 0.000 1.066 201 T CA 1.449 63.726 62.100 0.294 0.000 1.130 201 T CB -0.358 68.640 68.868 0.216 0.000 0.864 201 T HN 0.422 nan 8.240 nan 0.000 0.481 202 F N 0.627 120.680 119.950 0.171 0.000 2.074 202 F HA 0.052 4.566 4.527 -0.021 0.000 0.293 202 F C 2.270 178.258 175.800 0.314 0.000 1.116 202 F CA 0.924 59.051 58.000 0.211 0.000 1.212 202 F CB -0.425 38.693 39.000 0.197 0.000 0.998 202 F HN 0.247 nan 8.300 nan 0.000 0.471 203 W N 0.599 122.024 121.300 0.208 0.000 2.331 203 W HA -0.266 4.382 4.660 -0.021 0.000 0.291 203 W C 1.625 178.136 176.519 -0.014 0.000 1.214 203 W CA 1.613 58.968 57.345 0.017 0.000 1.228 203 W CB -0.538 28.811 29.460 -0.185 0.000 1.135 203 W HN 0.096 nan 8.180 nan 0.000 0.537 204 H N 0.321 119.388 119.070 -0.006 0.000 2.568 204 H HA 0.007 4.551 4.556 -0.021 0.000 0.275 204 H C 0.019 175.265 175.328 -0.136 0.000 1.028 204 H CA 0.715 56.672 56.048 -0.151 0.000 1.173 204 H CB -0.672 29.072 29.762 -0.030 0.000 1.335 204 H HN 0.003 nan 8.280 nan 0.000 0.614 205 N N 1.354 120.036 118.700 -0.029 0.000 2.426 205 N HA 0.068 4.795 4.740 -0.021 0.000 0.257 205 N C -2.089 173.399 175.510 -0.036 0.000 1.002 205 N CA -1.857 51.168 53.050 -0.042 0.000 0.942 205 N CB 1.735 40.154 38.487 -0.114 0.000 1.112 205 N HN -0.022 nan 8.380 nan 0.000 0.499 206 P HA 0.004 nan 4.420 nan 0.000 0.244 206 P C 0.569 177.902 177.300 0.054 0.000 1.211 206 P CA 0.656 63.753 63.100 -0.005 0.000 0.760 206 P CB 0.217 31.895 31.700 -0.038 0.000 0.961 207 R N -1.936 118.590 120.500 0.044 0.000 2.307 207 R HA 0.188 4.515 4.340 -0.021 0.000 0.200 207 R C 0.293 176.649 176.300 0.094 0.000 0.893 207 R CA 0.226 56.370 56.100 0.072 0.000 1.042 207 R CB -0.699 29.609 30.300 0.012 0.000 1.059 207 R HN -0.155 nan 8.270 nan 0.000 0.530 208 N N 2.487 121.200 118.700 0.022 0.000 2.807 208 N HA -0.020 4.707 4.740 -0.021 0.000 0.259 208 N C -1.261 174.106 175.510 -0.237 0.000 1.149 208 N CA -0.043 52.900 53.050 -0.178 0.000 1.042 208 N CB 0.014 38.280 38.487 -0.367 0.000 1.367 208 N HN 0.343 nan 8.380 nan 0.000 0.516 209 H N 2.128 121.015 119.070 -0.306 0.000 2.886 209 H HA 0.068 4.611 4.556 -0.021 0.000 0.329 209 H C -0.690 174.243 175.328 -0.659 0.000 1.044 209 H CA 0.401 56.119 56.048 -0.550 0.000 1.456 209 H CB 0.444 29.978 29.762 -0.380 0.000 1.464 209 H HN 0.185 nan 8.280 nan 0.000 0.573 210 F N 3.450 123.045 119.950 -0.592 0.000 2.579 210 F HA 0.516 5.031 4.527 -0.021 0.000 0.324 210 F C -0.058 175.451 175.800 -0.485 0.000 1.058 210 F CA -0.886 56.914 58.000 -0.333 0.000 0.944 210 F CB 1.781 40.800 39.000 0.031 0.000 1.245 210 F HN 0.588 nan 8.300 nan 0.000 0.477 211 R N 0.344 120.883 120.500 0.065 0.000 2.725 211 R HA 0.570 4.897 4.340 -0.021 0.000 0.254 211 R C -2.340 173.988 176.300 0.046 0.000 1.076 211 R CA -0.738 55.356 56.100 -0.011 0.000 0.940 211 R CB 0.778 30.965 30.300 -0.189 0.000 1.260 211 R HN 0.774 nan 8.270 nan 0.000 0.466 212 c N 2.345 120.833 118.600 -0.187 0.000 2.303 212 c HA 0.469 5.027 4.570 -0.021 0.000 0.326 212 c C -0.371 173.564 174.090 -0.259 0.000 1.285 212 c CA -0.101 55.925 56.329 -0.506 0.000 1.675 212 c CB 1.304 43.373 42.510 -0.734 0.000 2.289 212 c HN 0.892 nan 8.230 nan 0.000 0.512 213 Q N 4.355 124.054 119.800 -0.168 0.000 2.331 213 Q HA 0.669 4.996 4.340 -0.021 0.000 0.267 213 Q C -1.578 174.377 176.000 -0.075 0.000 1.006 213 Q CA -0.421 55.341 55.803 -0.068 0.000 0.818 213 Q CB 1.714 30.505 28.738 0.088 0.000 1.276 213 Q HN 0.701 nan 8.270 nan 0.000 0.450 214 V N 4.453 124.314 119.914 -0.088 0.000 2.378 214 V HA 0.251 4.358 4.120 -0.021 0.000 0.288 214 V C -0.443 175.619 176.094 -0.053 0.000 1.016 214 V CA -0.671 61.579 62.300 -0.084 0.000 0.840 214 V CB 1.548 33.293 31.823 -0.129 0.000 0.994 214 V HN 0.781 nan 8.190 nan 0.000 0.431 215 Q N 3.776 123.561 119.800 -0.026 0.000 2.294 215 Q HA 0.441 4.768 4.340 -0.021 0.000 0.257 215 Q C -1.412 174.570 176.000 -0.031 0.000 0.955 215 Q CA -0.421 55.354 55.803 -0.046 0.000 0.936 215 Q CB 0.997 29.712 28.738 -0.039 0.000 1.188 215 Q HN 0.668 nan 8.270 nan 0.000 0.420 216 F N 5.044 124.857 119.950 -0.228 0.000 2.426 216 F HA 0.343 4.858 4.527 -0.020 0.000 0.348 216 F C -0.918 174.745 175.800 -0.229 0.000 1.124 216 F CA -0.629 57.262 58.000 -0.182 0.000 1.008 216 F CB 0.871 39.773 39.000 -0.164 0.000 1.139 216 F HN 0.560 nan 8.300 nan 0.000 0.452 217 H N 5.213 123.875 119.070 -0.681 0.000 2.552 217 H HA 0.488 5.031 4.556 -0.021 0.000 0.311 217 H C 0.178 174.973 175.328 -0.888 0.000 1.071 217 H CA -0.135 55.599 56.048 -0.525 0.000 1.307 217 H CB 1.422 31.052 29.762 -0.220 0.000 1.416 217 H HN 0.908 nan 8.280 nan 0.000 0.464 218 G N 2.777 111.313 108.800 -0.439 0.000 3.377 218 G HA2 0.363 4.310 3.960 -0.021 0.000 0.182 218 G HA3 0.363 4.310 3.960 -0.021 0.000 0.182 218 G C -0.185 174.645 174.900 -0.117 0.000 1.166 218 G CA -0.631 44.288 45.100 -0.301 0.000 0.771 218 G HN 0.394 nan 8.290 nan 0.000 0.701 219 L N 0.418 121.608 121.223 -0.055 0.000 2.468 219 L HA 0.583 4.910 4.340 -0.021 0.000 0.254 219 L C 0.548 177.399 176.870 -0.033 0.000 1.171 219 L CA -0.371 54.446 54.840 -0.038 0.000 0.809 219 L CB 1.428 43.460 42.059 -0.044 0.000 1.155 219 L HN 0.417 nan 8.230 nan 0.000 0.473 220 S N -1.162 114.530 115.700 -0.015 0.000 2.689 220 S HA 0.217 4.674 4.470 -0.021 0.000 0.306 220 S C 0.700 175.299 174.600 -0.002 0.000 1.104 220 S CA -0.623 57.571 58.200 -0.010 0.000 0.973 220 S CB 1.416 64.614 63.200 -0.003 0.000 1.121 220 S HN 0.584 nan 8.310 nan 0.000 0.523 221 E N 1.273 121.472 120.200 -0.002 0.000 2.219 221 E HA -0.144 4.193 4.350 -0.021 0.000 0.198 221 E C 1.478 178.089 176.600 0.019 0.000 0.998 221 E CA 1.139 57.543 56.400 0.006 0.000 0.818 221 E CB -0.057 29.645 29.700 0.004 0.000 0.741 221 E HN 0.541 nan 8.360 nan 0.000 0.477 222 E N 0.960 121.170 120.200 0.017 0.000 2.204 222 E HA -0.076 4.262 4.350 -0.021 0.000 0.194 222 E C 0.157 176.779 176.600 0.035 0.000 0.989 222 E CA 0.463 56.876 56.400 0.021 0.000 0.824 222 E CB -0.101 29.606 29.700 0.012 0.000 0.756 222 E HN 0.246 nan 8.360 nan 0.000 0.477 223 D N 1.774 122.200 120.400 0.045 0.000 2.389 223 D HA 0.090 4.717 4.640 -0.021 0.000 0.247 223 D C 0.160 176.528 176.300 0.114 0.000 1.128 223 D CA 0.257 54.301 54.000 0.074 0.000 0.884 223 D CB 0.863 41.710 40.800 0.078 0.000 1.194 223 D HN -0.153 nan 8.370 nan 0.000 0.441 224 K N 1.613 122.088 120.400 0.125 0.000 2.218 224 K HA 0.288 4.595 4.320 -0.021 0.000 0.276 224 K C -0.274 176.480 176.600 0.257 0.000 1.022 224 K CA -0.527 55.846 56.287 0.143 0.000 0.946 224 K CB 1.931 34.478 32.500 0.078 0.000 1.000 224 K HN 0.463 nan 8.250 nan 0.000 0.468 225 W N 4.472 125.777 121.300 0.008 0.000 2.957 225 W HA 0.284 4.931 4.660 -0.022 0.000 0.336 225 W C -2.608 173.915 176.519 0.007 0.000 1.087 225 W CA -1.965 55.386 57.345 0.010 0.000 1.235 225 W CB 1.480 30.948 29.460 0.015 0.000 1.399 225 W HN 0.436 nan 8.180 nan 0.000 0.480 226 P HA 0.055 nan 4.420 nan 0.000 0.269 226 P C 0.743 177.893 177.300 -0.249 0.000 1.209 226 P CA 0.287 63.143 63.100 -0.406 0.000 0.776 226 P CB 0.855 32.236 31.700 -0.530 0.000 0.876 227 E N 1.109 121.251 120.200 -0.097 0.000 2.331 227 E HA -0.124 4.214 4.350 -0.021 0.000 0.199 227 E C 1.807 178.418 176.600 0.019 0.000 1.008 227 E CA 1.343 57.740 56.400 -0.005 0.000 0.843 227 E CB -0.514 29.181 29.700 -0.007 0.000 0.761 227 E HN 0.726 nan 8.360 nan 0.000 0.507 228 G N 1.657 110.439 108.800 -0.030 0.000 2.770 228 G HA2 -0.203 3.744 3.960 -0.021 0.000 0.212 228 G HA3 -0.203 3.744 3.960 -0.021 0.000 0.212 228 G C 1.014 175.976 174.900 0.103 0.000 1.357 228 G CA 1.218 46.325 45.100 0.012 0.000 0.837 228 G HN 0.408 nan 8.290 nan 0.000 0.610 229 S N 1.139 116.954 115.700 0.193 0.000 2.632 229 S HA 0.549 5.006 4.470 -0.021 0.000 0.267 229 S C -2.637 172.189 174.600 0.377 0.000 1.193 229 S CA -1.122 57.247 58.200 0.282 0.000 1.003 229 S CB 0.917 64.314 63.200 0.328 0.000 1.073 229 S HN 0.256 nan 8.310 nan 0.000 0.553 230 P HA 0.356 nan 4.420 nan 0.000 0.282 230 P C -1.012 176.155 177.300 -0.223 0.000 1.249 230 P CA -0.757 62.375 63.100 0.053 0.000 0.806 230 P CB 0.418 32.110 31.700 -0.013 0.000 0.984 231 K N 3.373 123.479 120.400 -0.490 0.000 2.412 231 K HA 0.120 4.427 4.320 -0.021 0.000 0.284 231 K C -1.895 174.313 176.600 -0.653 0.000 1.046 231 K CA -1.470 54.191 56.287 -1.044 0.000 0.999 231 K CB -0.130 32.018 32.500 -0.586 0.000 0.941 231 K HN 0.269 nan 8.250 nan 0.000 0.474 232 P HA -0.032 nan 4.420 nan 0.000 0.237 232 P C -0.256 177.003 177.300 -0.068 0.000 1.701 232 P CA -0.202 62.718 63.100 -0.300 0.000 0.955 232 P CB -0.299 31.262 31.700 -0.233 0.000 1.937 233 V N -1.862 117.994 119.914 -0.096 0.000 3.385 233 V HA 0.296 4.403 4.120 -0.021 0.000 0.301 233 V C 0.573 176.707 176.094 0.068 0.000 1.082 233 V CA -0.339 61.940 62.300 -0.035 0.000 1.085 233 V CB -0.328 31.454 31.823 -0.068 0.000 1.152 233 V HN 0.078 nan 8.190 nan 0.000 0.465 234 T N 4.178 118.731 114.554 -0.002 0.000 2.829 234 T HA 0.378 4.715 4.350 -0.021 0.000 0.293 234 T C -0.019 174.668 174.700 -0.022 0.000 0.970 234 T CA 0.317 62.391 62.100 -0.044 0.000 1.168 234 T CB -0.562 68.236 68.868 -0.116 0.000 0.911 234 T HN 1.022 nan 8.240 nan 0.000 0.535 235 Q N 2.448 122.261 119.800 0.021 0.000 2.575 235 Q HA 0.446 4.773 4.340 -0.021 0.000 0.290 235 Q C -1.767 174.222 176.000 -0.019 0.000 0.963 235 Q CA -1.245 54.552 55.803 -0.009 0.000 0.783 235 Q CB 1.366 30.098 28.738 -0.009 0.000 1.467 235 Q HN 0.327 nan 8.270 nan 0.000 0.402 236 N N 0.930 119.597 118.700 -0.054 0.000 2.399 236 N HA 0.624 5.351 4.740 -0.021 0.000 0.295 236 N C -1.172 174.290 175.510 -0.080 0.000 1.048 236 N CA -0.337 52.672 53.050 -0.069 0.000 0.886 236 N CB 1.497 39.930 38.487 -0.089 0.000 1.185 236 N HN 0.570 nan 8.380 nan 0.000 0.487 237 I N 0.797 121.315 120.570 -0.087 0.000 2.468 237 I HA 0.256 4.413 4.170 -0.021 0.000 0.285 237 I C -0.374 175.688 176.117 -0.093 0.000 1.039 237 I CA -0.283 60.964 61.300 -0.089 0.000 1.074 237 I CB 1.516 39.460 38.000 -0.093 0.000 1.228 237 I HN 0.249 nan 8.210 nan 0.000 0.436 238 S N 3.820 119.466 115.700 -0.090 0.000 2.578 238 S HA 0.883 5.341 4.470 -0.021 0.000 0.301 238 S C -0.414 174.150 174.600 -0.059 0.000 1.091 238 S CA -0.603 57.539 58.200 -0.097 0.000 1.032 238 S CB 2.043 65.168 63.200 -0.126 0.000 1.064 238 S HN 0.664 nan 8.310 nan 0.000 0.508 239 A N 1.735 124.521 122.820 -0.057 0.000 2.384 239 A HA 0.852 5.159 4.320 -0.021 0.000 0.312 239 A C -0.833 176.742 177.584 -0.015 0.000 1.113 239 A CA -0.759 51.268 52.037 -0.016 0.000 0.779 239 A CB 1.140 20.137 19.000 -0.004 0.000 1.307 239 A HN 0.852 nan 8.150 nan 0.000 0.436 240 E N -0.078 120.138 120.200 0.027 0.000 2.366 240 E HA 0.739 5.076 4.350 -0.021 0.000 0.278 240 E C -1.025 175.616 176.600 0.068 0.000 0.923 240 E CA -0.906 55.488 56.400 -0.011 0.000 0.761 240 E CB 2.022 31.687 29.700 -0.058 0.000 1.231 240 E HN 1.371 nan 8.360 nan 0.000 0.443 241 A N 2.224 125.074 122.820 0.050 0.000 2.594 241 A HA 0.586 4.894 4.320 -0.021 0.000 0.295 241 A C -1.663 176.149 177.584 0.379 0.000 1.071 241 A CA -0.858 51.373 52.037 0.324 0.000 0.685 241 A CB 1.186 20.408 19.000 0.370 0.000 1.285 241 A HN 0.614 nan 8.150 nan 0.000 0.405 242 W N 0.764 122.329 121.300 0.441 0.000 2.485 242 W HA 0.566 5.213 4.660 -0.021 0.000 0.364 242 W C 0.699 177.348 176.519 0.216 0.000 1.171 242 W CA -0.510 57.093 57.345 0.430 0.000 1.304 242 W CB 1.825 31.409 29.460 0.206 0.000 1.335 242 W HN 1.061 nan 8.180 nan 0.000 0.643 243 G N 1.290 110.184 108.800 0.158 0.000 2.476 243 G HA2 0.553 4.500 3.960 -0.021 0.000 0.269 243 G HA3 0.553 4.500 3.960 -0.021 0.000 0.269 243 G C -0.531 173.986 174.900 -0.638 0.000 1.195 243 G CA -0.547 43.965 45.100 -0.980 0.000 0.843 243 G HN 0.380 nan 8.290 nan 0.000 0.545 244 R N -0.270 119.586 120.500 -1.072 0.000 2.960 244 R HA 0.668 4.995 4.340 -0.021 0.000 0.249 244 R C 0.541 176.704 176.300 -0.229 0.000 1.192 244 R CA -0.620 55.231 56.100 -0.415 0.000 1.035 244 R CB 1.522 31.680 30.300 -0.237 0.000 1.234 244 R HN 0.685 nan 8.270 nan 0.000 0.493 245 A N 0.000 122.781 122.820 -0.065 0.000 2.254 245 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 245 A CA 0.000 52.041 52.037 0.006 0.000 0.836 245 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486