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 3of6_1_B DATA FIRST_RESID 2 DATA SEQUENCE MGVSQSPRYK VAKRGQDVAL RcDPISGHVS LFWYQQALGQ GPEFLTYFQN DATA SEQUENCE EAQLDKSGLP SDRFFAERPE GSVSTLKIQR TQQEDSAVYL cASSLGQAYX DATA SEQUENCE XXXEQYFGPG TRLTVTEDLK NVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVSTDPQPLK EQPALNDSRY CLSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRAD 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.300 176.300 0.000 0.000 1.140 2 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 2 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 3 G N 1.448 110.240 108.800 -0.012 0.000 2.732 3 G HA2 0.467 4.427 3.960 -0.000 0.000 0.244 3 G HA3 0.467 4.427 3.960 -0.000 0.000 0.244 3 G C -0.274 174.628 174.900 0.004 0.000 1.226 3 G CA -0.220 44.873 45.100 -0.011 0.000 0.860 3 G HN 0.549 nan 8.290 nan 0.000 0.583 4 V N 0.178 120.101 119.914 0.016 0.000 2.904 4 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 4 V C 0.573 176.661 176.094 -0.011 0.000 1.067 4 V CA -0.086 62.205 62.300 -0.015 0.000 1.044 4 V CB 1.326 33.123 31.823 -0.043 0.000 1.050 4 V HN 1.035 nan 8.190 nan 0.000 0.475 5 S N 2.791 118.475 115.700 -0.025 0.000 2.614 5 S HA 0.659 5.129 4.470 -0.000 0.000 0.288 5 S C -1.068 173.518 174.600 -0.024 0.000 1.137 5 S CA -0.939 57.252 58.200 -0.016 0.000 0.992 5 S CB 1.604 64.801 63.200 -0.005 0.000 1.026 5 S HN 0.690 nan 8.310 nan 0.000 0.486 6 Q N 1.506 121.295 119.800 -0.018 0.000 2.345 6 Q HA 0.774 5.114 4.340 -0.000 0.000 0.268 6 Q C -0.985 175.021 176.000 0.011 0.000 1.054 6 Q CA -0.904 54.901 55.803 0.002 0.000 0.835 6 Q CB 2.292 31.032 28.738 0.004 0.000 1.339 6 Q HN 0.928 nan 8.270 nan 0.000 0.447 7 S N 0.497 116.217 115.700 0.035 0.000 2.572 7 S HA 0.667 5.137 4.470 -0.000 0.000 0.274 7 S C -2.911 171.707 174.600 0.029 0.000 1.150 7 S CA -1.489 56.725 58.200 0.022 0.000 0.944 7 S CB 1.811 65.023 63.200 0.020 0.000 1.071 7 S HN 0.244 nan 8.310 nan 0.000 0.479 8 P HA 0.492 nan 4.420 nan 0.000 0.276 8 P C 0.363 177.636 177.300 -0.045 0.000 1.252 8 P CA -0.839 62.263 63.100 0.004 0.000 0.802 8 P CB 0.676 32.388 31.700 0.018 0.000 1.035 9 R N -0.219 120.216 120.500 -0.109 0.000 2.119 9 R HA 0.040 4.380 4.340 -0.000 0.000 0.222 9 R C -0.003 175.926 176.300 -0.618 0.000 1.088 9 R CA 1.220 57.116 56.100 -0.340 0.000 0.984 9 R CB -0.146 29.930 30.300 -0.374 0.000 0.884 9 R HN 0.539 nan 8.270 nan 0.000 0.447 10 Y N -0.065 120.127 120.300 -0.180 0.000 2.373 10 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 10 Y C -0.500 175.347 175.900 -0.088 0.000 0.979 10 Y CA -1.191 56.840 58.100 -0.114 0.000 1.080 10 Y CB 1.903 40.174 38.460 -0.315 0.000 1.190 10 Y HN -0.326 nan 8.280 nan 0.000 0.446 11 K N 2.318 122.759 120.400 0.068 0.000 2.507 11 K HA 0.676 4.996 4.320 -0.000 0.000 0.251 11 K C -2.238 174.316 176.600 -0.076 0.000 0.943 11 K CA -0.746 55.537 56.287 -0.007 0.000 0.794 11 K CB 1.942 34.456 32.500 0.024 0.000 1.188 11 K HN 0.455 nan 8.250 nan 0.000 0.428 12 V N 4.255 124.098 119.914 -0.118 0.000 2.376 12 V HA 0.907 5.027 4.120 -0.000 0.000 0.287 12 V C -0.954 175.137 176.094 -0.005 0.000 1.015 12 V CA -0.051 62.191 62.300 -0.096 0.000 0.834 12 V CB 0.837 32.556 31.823 -0.173 0.000 1.001 12 V HN 0.943 nan 8.190 nan 0.000 0.428 13 A N 6.221 129.061 122.820 0.033 0.000 2.312 13 A HA 0.794 5.114 4.320 -0.000 0.000 0.310 13 A C -0.448 177.177 177.584 0.068 0.000 1.139 13 A CA -0.924 51.138 52.037 0.042 0.000 0.886 13 A CB 1.460 20.476 19.000 0.027 0.000 1.350 13 A HN 0.818 nan 8.150 nan 0.000 0.479 14 K N -0.393 120.041 120.400 0.057 0.000 2.098 14 K HA 0.589 4.909 4.320 -0.000 0.000 0.258 14 K C 0.357 176.988 176.600 0.052 0.000 0.973 14 K CA -0.386 55.938 56.287 0.063 0.000 0.898 14 K CB 0.964 33.495 32.500 0.052 0.000 1.057 14 K HN 0.869 nan 8.250 nan 0.000 0.447 15 R N 1.005 121.540 120.500 0.058 0.000 2.458 15 R HA 0.201 4.541 4.340 -0.000 0.000 0.303 15 R C 0.964 177.282 176.300 0.030 0.000 1.013 15 R CA 0.654 56.783 56.100 0.049 0.000 1.026 15 R CB -1.032 29.301 30.300 0.055 0.000 0.948 15 R HN 1.013 nan 8.270 nan 0.000 0.417 16 G N 0.213 109.024 108.800 0.018 0.000 2.131 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.223 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.223 16 G C 0.186 175.083 174.900 -0.004 0.000 0.990 16 G CA 0.417 45.520 45.100 0.005 0.000 0.671 16 G HN 1.014 nan 8.290 nan 0.000 0.521 17 Q N -0.253 119.545 119.800 -0.004 0.000 2.241 17 Q HA 0.565 4.905 4.340 -0.000 0.000 0.262 17 Q C -1.059 174.922 176.000 -0.032 0.000 1.014 17 Q CA -0.854 54.943 55.803 -0.010 0.000 0.885 17 Q CB 1.081 29.821 28.738 0.003 0.000 1.311 17 Q HN 0.190 nan 8.270 nan 0.000 0.461 18 D N 0.676 121.056 120.400 -0.034 0.000 2.217 18 D HA 0.491 5.131 4.640 -0.000 0.000 0.248 18 D C -0.692 175.568 176.300 -0.066 0.000 1.008 18 D CA -0.275 53.691 54.000 -0.057 0.000 0.914 18 D CB 1.803 42.581 40.800 -0.037 0.000 1.182 18 D HN 0.396 nan 8.370 nan 0.000 0.451 19 V N -2.579 117.270 119.914 -0.107 0.000 3.167 19 V HA 1.001 5.121 4.120 -0.000 0.000 0.310 19 V C -1.273 174.724 176.094 -0.162 0.000 1.207 19 V CA -1.202 61.031 62.300 -0.111 0.000 1.059 19 V CB 1.708 33.468 31.823 -0.105 0.000 1.079 19 V HN 0.678 nan 8.190 nan 0.000 0.446 20 A N 1.987 124.719 122.820 -0.145 0.000 2.437 20 A HA 0.842 5.162 4.320 -0.000 0.000 0.293 20 A C -1.293 176.208 177.584 -0.138 0.000 1.038 20 A CA -0.518 51.412 52.037 -0.177 0.000 0.708 20 A CB 1.364 20.282 19.000 -0.136 0.000 1.251 20 A HN 1.059 nan 8.150 nan 0.000 0.409 21 L N 2.614 123.729 121.223 -0.180 0.000 2.319 21 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 21 L C 0.399 177.298 176.870 0.048 0.000 1.005 21 L CA -0.564 54.242 54.840 -0.057 0.000 0.828 21 L CB 1.700 43.715 42.059 -0.072 0.000 1.227 21 L HN 0.843 nan 8.230 nan 0.000 0.415 22 R N 1.977 122.533 120.500 0.093 0.000 2.500 22 R HA 0.644 4.984 4.340 -0.000 0.000 0.277 22 R C -1.277 175.121 176.300 0.163 0.000 1.026 22 R CA -0.292 55.870 56.100 0.104 0.000 1.058 22 R CB 1.785 32.106 30.300 0.035 0.000 1.078 22 R HN 0.720 nan 8.270 nan 0.000 0.509 23 c N 3.069 121.740 118.600 0.118 0.000 2.607 23 c HA 0.368 4.938 4.570 -0.000 0.000 0.350 23 c C -1.556 172.512 174.090 -0.038 0.000 1.101 23 c CA -0.665 55.667 56.329 0.005 0.000 1.282 23 c CB 1.264 43.701 42.510 -0.122 0.000 1.825 23 c HN 0.831 nan 8.230 nan 0.000 0.460 24 D N 6.761 127.133 120.400 -0.048 0.000 2.461 24 D HA 0.466 5.106 4.640 -0.000 0.000 0.240 24 D C -2.164 174.107 176.300 -0.048 0.000 1.094 24 D CA -1.351 52.624 54.000 -0.042 0.000 0.868 24 D CB 1.860 42.645 40.800 -0.025 0.000 1.062 24 D HN 0.339 nan 8.370 nan 0.000 0.530 25 P HA 0.166 nan 4.420 nan 0.000 0.285 25 P C -0.125 177.183 177.300 0.014 0.000 1.282 25 P CA -0.160 62.925 63.100 -0.026 0.000 0.778 25 P CB 0.700 32.398 31.700 -0.003 0.000 1.222 26 I N -0.744 119.891 120.570 0.108 0.000 2.321 26 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 26 I C 0.347 176.450 176.117 -0.023 0.000 0.998 26 I CA -0.361 60.976 61.300 0.061 0.000 1.227 26 I CB 0.515 38.531 38.000 0.026 0.000 1.368 26 I HN 0.292 nan 8.210 nan 0.000 0.466 27 S N 4.401 120.053 115.700 -0.080 0.000 3.521 27 S HA -0.214 4.256 4.470 -0.000 0.000 0.362 27 S C 0.978 175.489 174.600 -0.147 0.000 1.044 27 S CA 0.826 58.951 58.200 -0.124 0.000 1.091 27 S CB -1.365 61.733 63.200 -0.170 0.000 0.908 27 S HN 1.409 nan 8.310 nan 0.000 0.473 28 G N 0.943 109.688 108.800 -0.091 0.000 2.392 28 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.290 28 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.290 28 G C -0.161 174.679 174.900 -0.100 0.000 1.032 28 G CA 0.196 45.250 45.100 -0.076 0.000 1.269 28 G HN 0.768 nan 8.290 nan 0.000 0.511 29 H N -0.768 118.252 119.070 -0.084 0.000 2.852 29 H HA 0.155 4.711 4.556 -0.000 0.000 0.362 29 H C 1.906 177.191 175.328 -0.070 0.000 1.122 29 H CA 0.637 56.638 56.048 -0.078 0.000 1.419 29 H CB 1.305 31.028 29.762 -0.065 0.000 1.401 29 H HN 0.101 nan 8.280 nan 0.000 0.609 30 V N 2.191 122.146 119.914 0.067 0.000 2.307 30 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 30 V C 1.036 177.131 176.094 0.003 0.000 1.045 30 V CA 1.419 63.729 62.300 0.016 0.000 1.024 30 V CB -0.142 31.685 31.823 0.007 0.000 0.651 30 V HN 0.515 nan 8.190 nan 0.000 0.449 31 S N -0.388 115.331 115.700 0.032 0.000 2.651 31 S HA 0.753 5.223 4.470 -0.000 0.000 0.291 31 S C -0.641 173.852 174.600 -0.178 0.000 1.141 31 S CA -0.303 57.845 58.200 -0.086 0.000 1.027 31 S CB 2.195 65.428 63.200 0.055 0.000 1.043 31 S HN 0.296 nan 8.310 nan 0.000 0.530 32 L N 2.040 123.010 121.223 -0.422 0.000 2.482 32 L HA 0.691 5.031 4.340 -0.000 0.000 0.263 32 L C -2.037 174.542 176.870 -0.486 0.000 0.957 32 L CA -0.563 54.078 54.840 -0.332 0.000 0.836 32 L CB 1.141 43.073 42.059 -0.212 0.000 1.324 32 L HN 0.642 nan 8.230 nan 0.000 0.406 33 F N 1.955 121.867 119.950 -0.064 0.000 2.611 33 F HA 0.624 5.151 4.527 -0.000 0.000 0.324 33 F C -1.121 174.510 175.800 -0.282 0.000 1.061 33 F CA -0.412 57.563 58.000 -0.042 0.000 0.954 33 F CB 1.838 40.857 39.000 0.032 0.000 1.301 33 F HN 0.333 nan 8.300 nan 0.000 0.482 34 W N 0.771 122.035 121.300 -0.060 0.000 3.097 34 W HA 0.611 5.271 4.660 -0.000 0.000 0.335 34 W C -1.624 174.708 176.519 -0.311 0.000 1.114 34 W CA -0.571 56.733 57.345 -0.067 0.000 1.231 34 W CB 1.489 30.926 29.460 -0.039 0.000 1.388 34 W HN 0.288 nan 8.180 nan 0.000 0.485 35 Y N 0.943 121.471 120.300 0.380 0.000 2.633 35 Y HA 0.531 5.081 4.550 -0.000 0.000 0.339 35 Y C -0.218 175.799 175.900 0.196 0.000 1.045 35 Y CA -1.299 56.943 58.100 0.237 0.000 1.098 35 Y CB 2.338 40.926 38.460 0.213 0.000 1.296 35 Y HN 0.265 nan 8.280 nan 0.000 0.494 36 Q N 1.445 121.381 119.800 0.226 0.000 2.323 36 Q HA 0.419 4.759 4.340 -0.000 0.000 0.271 36 Q C -1.875 174.089 176.000 -0.060 0.000 1.048 36 Q CA -0.786 54.988 55.803 -0.048 0.000 0.792 36 Q CB 1.805 30.482 28.738 -0.101 0.000 1.280 36 Q HN 0.732 nan 8.270 nan 0.000 0.441 37 Q N 1.894 121.603 119.800 -0.152 0.000 2.347 37 Q HA 0.698 5.038 4.340 -0.000 0.000 0.265 37 Q C -1.591 174.334 176.000 -0.124 0.000 1.024 37 Q CA -0.463 55.275 55.803 -0.108 0.000 0.731 37 Q CB 2.191 30.871 28.738 -0.098 0.000 1.245 37 Q HN 0.646 nan 8.270 nan 0.000 0.472 38 A N 2.157 124.927 122.820 -0.084 0.000 2.475 38 A HA 0.656 4.976 4.320 -0.000 0.000 0.301 38 A C 0.022 177.592 177.584 -0.024 0.000 1.059 38 A CA -0.599 51.404 52.037 -0.056 0.000 0.710 38 A CB 0.856 19.826 19.000 -0.050 0.000 1.288 38 A HN 0.851 nan 8.150 nan 0.000 0.408 39 L N 0.555 121.775 121.223 -0.006 0.000 4.001 39 L HA -0.332 4.008 4.340 -0.000 0.000 0.413 39 L C 1.465 178.334 176.870 -0.002 0.000 1.185 39 L CA 0.882 55.727 54.840 0.008 0.000 0.963 39 L CB -1.784 40.285 42.059 0.017 0.000 1.976 39 L HN 2.251 nan 8.230 nan 0.000 0.939 40 G N -2.094 106.696 108.800 -0.016 0.000 2.212 40 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.266 40 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.266 40 G C 0.404 175.287 174.900 -0.028 0.000 0.978 40 G CA 0.566 45.652 45.100 -0.023 0.000 0.632 40 G HN 0.413 nan 8.290 nan 0.000 0.537 41 Q N 1.102 120.889 119.800 -0.022 0.000 2.386 41 Q HA 0.408 4.748 4.340 -0.000 0.000 0.282 41 Q C 1.299 177.280 176.000 -0.032 0.000 1.050 41 Q CA 0.753 56.545 55.803 -0.019 0.000 0.918 41 Q CB 0.445 29.178 28.738 -0.007 0.000 1.266 41 Q HN 0.582 nan 8.270 nan 0.000 0.423 42 G N 2.359 111.141 108.800 -0.030 0.000 2.664 42 G HA2 0.176 4.136 3.960 -0.000 0.000 0.242 42 G HA3 0.176 4.136 3.960 -0.000 0.000 0.242 42 G C -2.195 172.689 174.900 -0.026 0.000 1.225 42 G CA -0.854 44.219 45.100 -0.045 0.000 0.849 42 G HN 0.407 nan 8.290 nan 0.000 0.581 43 P HA 0.064 nan 4.420 nan 0.000 0.257 43 P C -0.223 177.171 177.300 0.158 0.000 1.189 43 P CA 0.431 63.533 63.100 0.005 0.000 0.780 43 P CB 0.454 32.036 31.700 -0.197 0.000 0.772 44 E N 3.882 124.197 120.200 0.191 0.000 2.200 44 E HA 0.181 4.531 4.350 -0.000 0.000 0.283 44 E C -0.586 176.208 176.600 0.323 0.000 1.015 44 E CA -0.927 55.605 56.400 0.220 0.000 0.819 44 E CB 0.354 30.125 29.700 0.118 0.000 1.081 44 E HN 0.195 nan 8.360 nan 0.000 0.397 45 F N 4.854 124.927 119.950 0.204 0.000 2.595 45 F HA 0.012 4.539 4.527 0.000 0.000 0.359 45 F C -0.034 175.792 175.800 0.043 0.000 1.147 45 F CA 0.638 58.707 58.000 0.115 0.000 1.341 45 F CB 0.433 39.494 39.000 0.102 0.000 1.104 45 F HN 0.529 nan 8.300 nan 0.000 0.603 46 L N 1.802 122.440 121.223 -0.974 0.000 3.327 46 L HA 0.280 4.620 4.340 -0.000 0.000 0.168 46 L C 0.350 176.735 176.870 -0.808 0.000 1.196 46 L CA 0.209 54.680 54.840 -0.614 0.000 0.848 46 L CB 0.150 42.048 42.059 -0.269 0.000 1.459 46 L HN 0.608 nan 8.230 nan 0.000 0.574 47 T N -1.656 112.470 114.554 -0.714 0.000 2.865 47 T HA 0.534 4.884 4.350 -0.000 0.000 0.294 47 T C -2.179 172.482 174.700 -0.064 0.000 1.119 47 T CA -0.328 61.590 62.100 -0.302 0.000 1.007 47 T CB 1.928 70.782 68.868 -0.024 0.000 1.225 47 T HN 0.100 nan 8.240 nan 0.000 0.515 48 Y N 1.684 121.944 120.300 -0.066 0.000 2.470 48 Y HA 0.716 5.266 4.550 0.000 0.000 0.341 48 Y C -2.408 173.325 175.900 -0.279 0.000 1.021 48 Y CA -1.669 56.412 58.100 -0.031 0.000 1.025 48 Y CB 1.412 39.991 38.460 0.198 0.000 1.266 48 Y HN 0.628 nan 8.280 nan 0.000 0.448 49 F N 4.646 123.996 119.950 -1.000 0.000 2.518 49 F HA 0.406 4.933 4.527 -0.000 0.000 0.323 49 F C -0.448 174.739 175.800 -1.023 0.000 1.129 49 F CA -0.618 56.886 58.000 -0.828 0.000 0.920 49 F CB 2.251 41.023 39.000 -0.379 0.000 1.160 49 F HN 0.531 nan 8.300 nan 0.000 0.440 50 Q N 3.973 123.403 119.800 -0.618 0.000 2.508 50 Q HA 0.284 4.624 4.340 -0.000 0.000 0.247 50 Q C -0.650 175.285 176.000 -0.107 0.000 1.047 50 Q CA -0.564 55.058 55.803 -0.302 0.000 0.783 50 Q CB 0.490 29.148 28.738 -0.133 0.000 1.172 50 Q HN 0.713 nan 8.270 nan 0.000 0.515 51 N N 3.348 122.008 118.700 -0.067 0.000 2.501 51 N HA -0.239 4.501 4.740 -0.000 0.000 0.291 51 N C -0.909 174.601 175.510 0.000 0.000 1.304 51 N CA 1.534 54.567 53.050 -0.028 0.000 0.686 51 N CB -0.421 38.054 38.487 -0.020 0.000 0.924 51 N HN 0.992 nan 8.380 nan 0.000 0.533 52 E N -1.175 119.038 120.200 0.022 0.000 2.365 52 E HA -0.207 4.143 4.350 -0.000 0.000 0.237 52 E C -0.563 176.104 176.600 0.113 0.000 1.238 52 E CA 1.681 58.118 56.400 0.063 0.000 0.718 52 E CB -1.707 28.006 29.700 0.021 0.000 1.218 52 E HN 1.006 nan 8.360 nan 0.000 0.387 53 A N 0.517 123.416 122.820 0.132 0.000 2.442 53 A HA 0.524 4.844 4.320 -0.000 0.000 0.284 53 A C -0.686 176.774 177.584 -0.207 0.000 1.058 53 A CA -0.383 51.662 52.037 0.013 0.000 0.738 53 A CB 1.420 20.401 19.000 -0.031 0.000 1.242 53 A HN 0.264 nan 8.150 nan 0.000 0.421 54 Q N 2.483 122.039 119.800 -0.406 0.000 2.307 54 Q HA 0.500 4.840 4.340 -0.000 0.000 0.259 54 Q C -0.538 175.229 176.000 -0.389 0.000 0.998 54 Q CA -0.116 55.143 55.803 -0.907 0.000 0.923 54 Q CB 0.415 28.567 28.738 -0.976 0.000 1.196 54 Q HN 0.779 nan 8.270 nan 0.000 0.416 55 L N 3.031 124.092 121.223 -0.270 0.000 2.959 55 L HA 0.447 4.787 4.340 -0.000 0.000 0.259 55 L C -0.454 176.497 176.870 0.135 0.000 1.185 55 L CA -0.161 54.688 54.840 0.016 0.000 0.998 55 L CB 0.589 42.749 42.059 0.168 0.000 1.337 55 L HN 0.534 nan 8.230 nan 0.000 0.555 56 D N 0.486 120.947 120.400 0.101 0.000 2.871 56 D HA 0.208 4.848 4.640 -0.000 0.000 0.209 56 D C -0.438 175.952 176.300 0.149 0.000 1.292 56 D CA -0.270 53.847 54.000 0.195 0.000 0.869 56 D CB 1.463 42.497 40.800 0.390 0.000 1.663 56 D HN -0.066 nan 8.370 nan 0.000 0.557 57 K N 1.176 121.655 120.400 0.131 0.000 2.589 57 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 57 K C 1.232 177.904 176.600 0.119 0.000 1.114 57 K CA 0.008 56.347 56.287 0.086 0.000 1.070 57 K CB 0.808 33.331 32.500 0.038 0.000 0.860 57 K HN 0.308 nan 8.250 nan 0.000 0.536 58 S N -0.159 115.661 115.700 0.199 0.000 2.428 58 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 58 S C 1.994 176.710 174.600 0.193 0.000 1.014 58 S CA 1.052 59.353 58.200 0.168 0.000 0.957 58 S CB -0.299 62.985 63.200 0.140 0.000 0.784 58 S HN 0.365 nan 8.310 nan 0.000 0.499 59 G N 1.341 110.322 108.800 0.301 0.000 2.484 59 G HA2 0.195 4.155 3.960 -0.000 0.000 0.218 59 G HA3 0.195 4.155 3.960 -0.000 0.000 0.218 59 G C 0.502 175.409 174.900 0.011 0.000 1.130 59 G CA -0.121 45.107 45.100 0.214 0.000 0.784 59 G HN 0.508 nan 8.290 nan 0.000 0.543 60 L N 1.591 122.797 121.223 -0.028 0.000 2.385 60 L HA 0.182 4.522 4.340 -0.000 0.000 0.281 60 L C -1.169 175.669 176.870 -0.053 0.000 1.106 60 L CA -1.382 53.394 54.840 -0.108 0.000 0.856 60 L CB 1.291 43.310 42.059 -0.066 0.000 1.186 60 L HN 0.042 nan 8.230 nan 0.000 0.453 61 P HA -0.034 nan 4.420 nan 0.000 0.209 61 P C 0.733 178.066 177.300 0.054 0.000 1.203 61 P CA 0.294 63.387 63.100 -0.010 0.000 0.916 61 P CB 0.214 31.902 31.700 -0.021 0.000 0.763 62 S N -0.436 115.333 115.700 0.114 0.000 2.617 62 S HA 0.058 4.528 4.470 -0.000 0.000 0.259 62 S C 0.314 175.097 174.600 0.305 0.000 1.301 62 S CA -0.267 58.088 58.200 0.259 0.000 0.984 62 S CB -0.349 63.124 63.200 0.455 0.000 0.954 62 S HN -0.017 nan 8.310 nan 0.000 0.572 63 D N 1.103 121.643 120.400 0.234 0.000 2.463 63 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 63 D C 0.349 176.738 176.300 0.148 0.000 1.174 63 D CA 0.065 54.172 54.000 0.179 0.000 0.829 63 D CB 0.136 40.995 40.800 0.097 0.000 0.993 63 D HN 0.408 nan 8.370 nan 0.000 0.497 64 R N -0.023 120.563 120.500 0.143 0.000 2.552 64 R HA 0.244 4.584 4.340 -0.000 0.000 0.314 64 R C -0.452 175.637 176.300 -0.353 0.000 1.041 64 R CA -0.166 55.855 56.100 -0.132 0.000 1.076 64 R CB 0.272 30.402 30.300 -0.283 0.000 1.290 64 R HN -0.060 nan 8.270 nan 0.000 0.563 65 F N 1.166 121.173 119.950 0.096 0.000 2.529 65 F HA 0.436 4.963 4.527 0.000 0.000 0.320 65 F C -0.419 175.479 175.800 0.163 0.000 1.118 65 F CA -1.545 56.480 58.000 0.041 0.000 0.915 65 F CB 1.481 40.452 39.000 -0.048 0.000 1.161 65 F HN -0.097 nan 8.300 nan 0.000 0.445 66 F N 0.755 120.727 119.950 0.036 0.000 2.651 66 F HA 0.880 5.407 4.527 -0.000 0.000 0.329 66 F C -1.151 174.631 175.800 -0.030 0.000 1.186 66 F CA -1.165 56.843 58.000 0.013 0.000 1.046 66 F CB 0.385 39.383 39.000 -0.003 0.000 1.296 66 F HN 0.632 nan 8.300 nan 0.000 0.497 67 A N 3.416 126.230 122.820 -0.011 0.000 2.299 67 A HA 0.896 5.216 4.320 -0.000 0.000 0.332 67 A C -0.870 176.763 177.584 0.082 0.000 1.131 67 A CA -0.565 51.406 52.037 -0.110 0.000 0.844 67 A CB 1.337 20.288 19.000 -0.083 0.000 1.251 67 A HN 0.949 nan 8.150 nan 0.000 0.486 68 E N 0.194 120.334 120.200 -0.099 0.000 2.321 68 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 68 E C -1.222 175.250 176.600 -0.214 0.000 0.902 68 E CA -0.800 55.578 56.400 -0.037 0.000 0.758 68 E CB 1.728 31.447 29.700 0.032 0.000 1.213 68 E HN 0.533 nan 8.360 nan 0.000 0.426 69 R N 3.896 124.285 120.500 -0.184 0.000 2.443 69 R HA 0.265 4.605 4.340 -0.000 0.000 0.287 69 R C -1.988 174.270 176.300 -0.070 0.000 1.425 69 R CA -1.872 54.100 56.100 -0.212 0.000 1.300 69 R CB 0.838 30.922 30.300 -0.359 0.000 1.129 69 R HN 0.473 nan 8.270 nan 0.000 0.577 70 P HA -0.253 nan 4.420 nan 0.000 0.200 70 P C 0.621 177.908 177.300 -0.021 0.000 1.007 70 P CA 1.173 64.259 63.100 -0.023 0.000 0.916 70 P CB 0.194 31.878 31.700 -0.026 0.000 0.696 71 E N -0.319 119.865 120.200 -0.028 0.000 2.401 71 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 71 E C 0.939 177.522 176.600 -0.029 0.000 1.023 71 E CA 0.863 57.248 56.400 -0.025 0.000 0.859 71 E CB -0.774 28.911 29.700 -0.026 0.000 0.780 71 E HN 0.509 nan 8.360 nan 0.000 0.523 72 G N 0.032 108.808 108.800 -0.040 0.000 2.141 72 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.231 72 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.231 72 G C 0.727 175.593 174.900 -0.057 0.000 0.984 72 G CA 0.655 45.729 45.100 -0.044 0.000 0.660 72 G HN 0.350 nan 8.290 nan 0.000 0.525 73 S N -1.747 113.917 115.700 -0.060 0.000 2.655 73 S HA 0.511 4.981 4.470 -0.000 0.000 0.231 73 S C 0.924 175.483 174.600 -0.070 0.000 1.044 73 S CA 1.186 59.352 58.200 -0.057 0.000 0.910 73 S CB 0.420 63.593 63.200 -0.045 0.000 0.833 73 S HN 0.680 nan 8.310 nan 0.000 0.581 74 V N 1.940 121.811 119.914 -0.071 0.000 2.435 74 V HA 0.648 4.768 4.120 -0.000 0.000 0.290 74 V C -0.121 175.912 176.094 -0.101 0.000 1.030 74 V CA -0.501 61.756 62.300 -0.071 0.000 0.881 74 V CB 1.419 33.214 31.823 -0.046 0.000 0.983 74 V HN 0.415 nan 8.190 nan 0.000 0.445 75 S N 2.971 118.614 115.700 -0.096 0.000 2.664 75 S HA 0.784 5.254 4.470 -0.000 0.000 0.304 75 S C -0.464 174.127 174.600 -0.015 0.000 1.099 75 S CA -0.347 57.772 58.200 -0.136 0.000 1.003 75 S CB 1.818 64.894 63.200 -0.207 0.000 1.092 75 S HN 0.803 nan 8.310 nan 0.000 0.525 76 T N 3.211 117.695 114.554 -0.117 0.000 3.011 76 T HA 0.402 4.752 4.350 -0.000 0.000 0.303 76 T C -1.479 172.996 174.700 -0.375 0.000 0.997 76 T CA -0.405 61.602 62.100 -0.156 0.000 1.007 76 T CB 1.169 69.947 68.868 -0.150 0.000 1.017 76 T HN 0.484 nan 8.240 nan 0.000 0.443 77 L N 4.163 125.044 121.223 -0.570 0.000 2.264 77 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 77 L C -0.557 175.937 176.870 -0.626 0.000 1.044 77 L CA -0.102 54.261 54.840 -0.795 0.000 0.807 77 L CB 0.325 41.563 42.059 -1.368 0.000 1.192 77 L HN 0.490 nan 8.230 nan 0.000 0.425 78 K N 6.648 126.626 120.400 -0.704 0.000 2.292 78 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 78 K C -1.241 175.026 176.600 -0.554 0.000 0.940 78 K CA -0.502 55.382 56.287 -0.672 0.000 0.811 78 K CB 2.124 34.041 32.500 -0.973 0.000 1.120 78 K HN 0.517 nan 8.250 nan 0.000 0.428 79 I N 2.411 122.734 120.570 -0.412 0.000 2.465 79 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 79 I C -0.499 175.449 176.117 -0.282 0.000 1.014 79 I CA -0.872 60.146 61.300 -0.470 0.000 1.093 79 I CB 1.969 39.659 38.000 -0.516 0.000 1.267 79 I HN 0.413 nan 8.210 nan 0.000 0.431 80 Q N 4.796 124.448 119.800 -0.246 0.000 2.309 80 Q HA 0.572 4.912 4.340 -0.000 0.000 0.264 80 Q C -0.683 175.239 176.000 -0.129 0.000 1.008 80 Q CA -1.036 54.695 55.803 -0.119 0.000 0.853 80 Q CB 2.102 30.823 28.738 -0.029 0.000 1.314 80 Q HN 0.410 nan 8.270 nan 0.000 0.448 81 R N 0.397 120.851 120.500 -0.075 0.000 3.205 81 R HA -0.151 4.189 4.340 -0.000 0.000 0.249 81 R C -0.202 176.066 176.300 -0.055 0.000 0.937 81 R CA 0.687 56.756 56.100 -0.050 0.000 0.641 81 R CB -2.120 28.157 30.300 -0.038 0.000 1.114 81 R HN 0.865 nan 8.270 nan 0.000 0.451 82 T N -2.768 111.753 114.554 -0.055 0.000 2.734 82 T HA 0.451 4.801 4.350 -0.000 0.000 0.314 82 T C 0.585 175.299 174.700 0.023 0.000 1.057 82 T CA 0.185 62.268 62.100 -0.029 0.000 1.047 82 T CB 1.405 70.266 68.868 -0.010 0.000 0.991 82 T HN 0.583 nan 8.240 nan 0.000 0.540 83 Q N -0.120 119.717 119.800 0.061 0.000 2.626 83 Q HA 0.465 4.805 4.340 -0.000 0.000 0.300 83 Q C 0.862 176.927 176.000 0.109 0.000 0.988 83 Q CA -0.719 55.132 55.803 0.079 0.000 0.761 83 Q CB 0.417 29.201 28.738 0.077 0.000 1.494 83 Q HN 0.718 nan 8.270 nan 0.000 0.439 84 Q N 0.636 120.501 119.800 0.108 0.000 2.135 84 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 84 Q C 1.551 177.629 176.000 0.130 0.000 0.981 84 Q CA 2.096 57.974 55.803 0.126 0.000 0.856 84 Q CB 0.455 29.264 28.738 0.117 0.000 0.902 84 Q HN 0.865 nan 8.270 nan 0.000 0.425 85 E N 0.007 120.280 120.200 0.121 0.000 2.516 85 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 85 E C 0.024 176.718 176.600 0.158 0.000 1.069 85 E CA 0.715 57.189 56.400 0.123 0.000 0.876 85 E CB 0.111 29.877 29.700 0.110 0.000 0.843 85 E HN 0.381 nan 8.360 nan 0.000 0.530 86 D N 0.905 121.418 120.400 0.188 0.000 2.367 86 D HA 0.026 4.666 4.640 -0.000 0.000 0.207 86 D C -0.040 176.418 176.300 0.264 0.000 1.034 86 D CA 0.171 54.334 54.000 0.272 0.000 0.861 86 D CB 0.167 41.124 40.800 0.262 0.000 0.943 86 D HN -0.078 nan 8.370 nan 0.000 0.515 87 S N 0.873 116.685 115.700 0.187 0.000 2.509 87 S HA 0.467 4.937 4.470 -0.000 0.000 0.287 87 S C 0.313 174.965 174.600 0.086 0.000 1.248 87 S CA -0.117 58.180 58.200 0.162 0.000 1.089 87 S CB 0.543 63.834 63.200 0.152 0.000 0.900 87 S HN 0.350 nan 8.310 nan 0.000 0.496 88 A N 3.289 126.134 122.820 0.043 0.000 2.457 88 A HA 0.667 4.987 4.320 -0.000 0.000 0.305 88 A C -1.607 175.868 177.584 -0.181 0.000 1.110 88 A CA -0.714 51.238 52.037 -0.141 0.000 0.616 88 A CB 0.755 19.556 19.000 -0.331 0.000 1.371 88 A HN 0.522 nan 8.150 nan 0.000 0.525 89 V N 1.167 120.919 119.914 -0.270 0.000 2.350 89 V HA 0.448 4.568 4.120 -0.000 0.000 0.285 89 V C -1.504 174.484 176.094 -0.177 0.000 1.014 89 V CA -0.216 61.994 62.300 -0.151 0.000 0.831 89 V CB 0.551 32.311 31.823 -0.106 0.000 1.000 89 V HN 0.628 nan 8.190 nan 0.000 0.433 90 Y N 5.259 125.642 120.300 0.137 0.000 2.350 90 Y HA 0.592 5.142 4.550 -0.000 0.000 0.340 90 Y C 0.273 176.351 175.900 0.296 0.000 1.006 90 Y CA -0.471 57.789 58.100 0.265 0.000 1.166 90 Y CB 0.965 39.620 38.460 0.325 0.000 1.168 90 Y HN 0.436 nan 8.280 nan 0.000 0.502 91 L N 3.266 124.740 121.223 0.418 0.000 2.344 91 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 91 L C -0.565 176.351 176.870 0.078 0.000 1.035 91 L CA -0.879 54.126 54.840 0.276 0.000 0.807 91 L CB 1.701 43.958 42.059 0.330 0.000 1.237 91 L HN 0.662 nan 8.230 nan 0.000 0.442 92 c N 2.472 120.943 118.600 -0.215 0.000 2.442 92 c HA 0.841 5.411 4.570 -0.000 0.000 0.335 92 c C 0.201 174.084 174.090 -0.345 0.000 1.134 92 c CA -0.384 55.536 56.329 -0.682 0.000 1.344 92 c CB -0.036 41.656 42.510 -1.362 0.000 1.956 92 c HN 0.903 nan 8.230 nan 0.000 0.438 93 A N 4.267 126.920 122.820 -0.277 0.000 2.282 93 A HA 1.009 5.329 4.320 -0.000 0.000 0.324 93 A C -0.208 177.309 177.584 -0.112 0.000 1.119 93 A CA -0.105 51.691 52.037 -0.402 0.000 0.880 93 A CB 1.306 19.685 19.000 -1.036 0.000 1.294 93 A HN 1.828 nan 8.150 nan 0.000 0.493 94 S N -0.538 115.080 115.700 -0.138 0.000 2.562 94 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 94 S C -0.542 173.888 174.600 -0.284 0.000 1.160 94 S CA 0.140 58.273 58.200 -0.111 0.000 0.933 94 S CB 1.007 64.093 63.200 -0.190 0.000 1.100 94 S HN 2.060 nan 8.310 nan 0.000 0.468 95 S N 2.191 117.860 115.700 -0.051 0.000 2.903 95 S HA 0.698 5.168 4.470 -0.000 0.000 0.314 95 S C 0.135 174.876 174.600 0.236 0.000 1.177 95 S CA -1.048 57.165 58.200 0.022 0.000 0.859 95 S CB 0.260 63.576 63.200 0.193 0.000 1.265 95 S HN 0.616 nan 8.310 nan 0.000 0.584 96 L N -0.072 121.220 121.223 0.114 0.000 2.467 96 L HA 0.517 4.857 4.340 -0.000 0.000 0.213 96 L C 1.233 178.010 176.870 -0.155 0.000 1.053 96 L CA 0.637 55.390 54.840 -0.146 0.000 0.847 96 L CB -0.034 41.652 42.059 -0.621 0.000 1.075 96 L HN 0.907 nan 8.230 nan 0.000 0.479 97 G N -1.006 107.799 108.800 0.009 0.000 2.749 97 G HA2 0.277 4.237 3.960 -0.000 0.000 0.300 97 G HA3 0.277 4.237 3.960 -0.000 0.000 0.300 97 G C -0.174 174.940 174.900 0.358 0.000 1.352 97 G CA 0.065 45.333 45.100 0.279 0.000 0.789 97 G HN 0.068 nan 8.290 nan 0.000 0.509 98 Q N -0.921 119.044 119.800 0.275 0.000 2.049 98 Q HA 0.121 4.461 4.340 -0.000 0.000 0.198 98 Q C 2.407 178.488 176.000 0.136 0.000 0.971 98 Q CA 1.966 57.871 55.803 0.171 0.000 0.833 98 Q CB -0.276 28.521 28.738 0.098 0.000 0.896 98 Q HN 0.553 nan 8.270 nan 0.000 0.434 99 A N 0.378 123.268 122.820 0.118 0.000 1.969 99 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 99 A C 0.395 177.964 177.584 -0.025 0.000 1.169 99 A CA 0.467 52.500 52.037 -0.007 0.000 0.635 99 A CB -0.708 18.229 19.000 -0.105 0.000 0.810 99 A HN 0.393 nan 8.150 nan 0.000 0.445 106 Q N 0.432 120.155 119.800 -0.128 0.000 2.309 106 Q HA 0.529 4.869 4.340 -0.000 0.000 0.264 106 Q C -1.078 174.744 176.000 -0.297 0.000 1.008 106 Q CA -0.728 54.959 55.803 -0.194 0.000 0.853 106 Q CB 1.739 30.272 28.738 -0.342 0.000 1.314 106 Q HN 0.355 nan 8.270 nan 0.000 0.448 107 Y N 1.290 121.437 120.300 -0.256 0.000 2.353 107 Y HA 0.334 4.884 4.550 -0.000 0.000 0.340 107 Y C -0.478 175.268 175.900 -0.257 0.000 0.972 107 Y CA -0.400 57.603 58.100 -0.161 0.000 1.157 107 Y CB 0.541 38.915 38.460 -0.143 0.000 1.157 107 Y HN 0.497 nan 8.280 nan 0.000 0.495 108 F N 1.050 121.010 119.950 0.017 0.000 2.408 108 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 108 F C 1.019 176.809 175.800 -0.017 0.000 1.082 108 F CA -0.405 57.581 58.000 -0.024 0.000 1.032 108 F CB 1.165 40.120 39.000 -0.074 0.000 1.259 108 F HN 0.526 nan 8.300 nan 0.000 0.503 109 G N 0.471 109.362 108.800 0.152 0.000 2.705 109 G HA2 0.449 4.409 3.960 -0.000 0.000 0.299 109 G HA3 0.449 4.409 3.960 -0.000 0.000 0.299 109 G C -2.192 172.734 174.900 0.044 0.000 1.315 109 G CA -1.310 43.824 45.100 0.057 0.000 1.045 109 G HN 0.389 nan 8.290 nan 0.000 0.517 110 P HA 0.096 nan 4.420 nan 0.000 0.218 110 P C 1.034 178.293 177.300 -0.068 0.000 1.148 110 P CA 1.766 64.843 63.100 -0.038 0.000 0.822 110 P CB -0.076 31.591 31.700 -0.056 0.000 0.784 111 G N -1.730 107.048 108.800 -0.038 0.000 2.758 111 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 111 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 111 G C -0.633 174.231 174.900 -0.059 0.000 1.389 111 G CA -0.614 44.481 45.100 -0.008 0.000 0.845 111 G HN 0.119 nan 8.290 nan 0.000 0.572 112 T N 1.264 115.849 114.554 0.051 0.000 2.770 112 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 112 T C 0.574 175.300 174.700 0.043 0.000 0.988 112 T CA -0.514 61.600 62.100 0.023 0.000 0.957 112 T CB 1.384 70.342 68.868 0.150 0.000 0.930 112 T HN 0.680 nan 8.240 nan 0.000 0.443 113 R N 3.274 123.727 120.500 -0.078 0.000 2.196 113 R HA 0.481 4.821 4.340 -0.000 0.000 0.340 113 R C -1.102 175.366 176.300 0.281 0.000 1.043 113 R CA -0.682 55.434 56.100 0.027 0.000 0.883 113 R CB 0.197 30.418 30.300 -0.133 0.000 1.078 113 R HN 0.371 nan 8.270 nan 0.000 0.462 114 L N 3.430 124.808 121.223 0.258 0.000 2.329 114 L HA 0.500 4.840 4.340 -0.000 0.000 0.279 114 L C -1.111 175.908 176.870 0.247 0.000 1.014 114 L CA 0.135 55.136 54.840 0.268 0.000 0.814 114 L CB 2.381 44.629 42.059 0.315 0.000 1.257 114 L HN 0.545 nan 8.230 nan 0.000 0.424 115 T N 4.458 119.137 114.554 0.208 0.000 3.008 115 T HA 0.410 4.760 4.350 -0.000 0.000 0.328 115 T C -0.829 173.962 174.700 0.152 0.000 1.020 115 T CA -0.361 61.851 62.100 0.187 0.000 1.043 115 T CB 1.026 70.016 68.868 0.202 0.000 1.010 115 T HN 0.311 nan 8.240 nan 0.000 0.466 116 V N 4.064 124.077 119.914 0.165 0.000 2.498 116 V HA 0.588 4.708 4.120 -0.000 0.000 0.279 116 V C 0.428 176.632 176.094 0.184 0.000 1.048 116 V CA -0.199 62.191 62.300 0.149 0.000 0.967 116 V CB 1.362 33.260 31.823 0.126 0.000 0.988 116 V HN 0.932 nan 8.190 nan 0.000 0.473 117 T N 3.156 117.819 114.554 0.182 0.000 2.900 117 T HA 0.304 4.654 4.350 -0.000 0.000 0.295 117 T C 0.760 175.536 174.700 0.127 0.000 1.044 117 T CA -0.627 61.590 62.100 0.195 0.000 0.995 117 T CB 2.186 71.231 68.868 0.295 0.000 1.072 117 T HN 0.642 nan 8.240 nan 0.000 0.473 118 E N 1.146 121.406 120.200 0.099 0.000 2.070 118 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 118 E C 0.406 177.043 176.600 0.060 0.000 1.004 118 E CA 1.627 58.067 56.400 0.067 0.000 0.805 118 E CB 0.142 29.872 29.700 0.049 0.000 0.744 118 E HN 0.581 nan 8.360 nan 0.000 0.451 119 D N -1.385 119.054 120.400 0.066 0.000 2.575 119 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 119 D C 0.340 176.695 176.300 0.092 0.000 1.075 119 D CA -0.433 53.602 54.000 0.058 0.000 0.860 119 D CB 1.403 42.222 40.800 0.032 0.000 1.475 119 D HN -0.167 nan 8.370 nan 0.000 0.474 120 L N 2.125 123.407 121.223 0.099 0.000 2.627 120 L HA 0.127 4.467 4.340 -0.000 0.000 0.233 120 L C 2.196 179.174 176.870 0.180 0.000 1.144 120 L CA 0.269 55.200 54.840 0.150 0.000 0.892 120 L CB -0.560 41.597 42.059 0.163 0.000 1.039 120 L HN 0.451 nan 8.230 nan 0.000 0.442 121 K N -0.701 119.762 120.400 0.106 0.000 2.400 121 K HA 0.023 4.343 4.320 -0.000 0.000 0.194 121 K C 1.424 177.996 176.600 -0.048 0.000 1.033 121 K CA 0.540 56.873 56.287 0.077 0.000 1.021 121 K CB -0.413 32.100 32.500 0.021 0.000 0.808 121 K HN 0.273 nan 8.250 nan 0.000 0.505 122 N N 0.574 119.285 118.700 0.018 0.000 2.521 122 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 122 N C -0.053 175.504 175.510 0.077 0.000 1.146 122 N CA 0.225 53.298 53.050 0.038 0.000 0.893 122 N CB 0.144 38.525 38.487 -0.177 0.000 0.975 122 N HN 0.262 nan 8.380 nan 0.000 0.451 123 V N 1.688 121.589 119.914 -0.023 0.000 2.555 123 V HA 0.233 4.353 4.120 -0.000 0.000 0.286 123 V C -0.329 175.538 176.094 -0.380 0.000 1.044 123 V CA 0.037 62.416 62.300 0.131 0.000 1.026 123 V CB -0.048 31.872 31.823 0.161 0.000 0.981 123 V HN -0.045 nan 8.190 nan 0.000 0.480 124 F N 4.608 124.726 119.950 0.280 0.000 2.608 124 F HA 0.522 5.048 4.527 -0.000 0.000 0.309 124 F C -2.608 173.013 175.800 -0.298 0.000 1.103 124 F CA -2.402 55.624 58.000 0.044 0.000 0.954 124 F CB 2.301 41.347 39.000 0.076 0.000 1.267 124 F HN 0.292 nan 8.300 nan 0.000 0.444 125 P HA 0.189 nan 4.420 nan 0.000 0.276 125 P C -2.595 174.520 177.300 -0.309 0.000 1.230 125 P CA -1.260 61.430 63.100 -0.683 0.000 0.776 125 P CB 0.159 31.653 31.700 -0.344 0.000 0.888 126 P HA 0.117 nan 4.420 nan 0.000 0.271 126 P C -0.696 176.578 177.300 -0.043 0.000 1.216 126 P CA 0.086 63.158 63.100 -0.047 0.000 0.776 126 P CB 0.569 32.100 31.700 -0.282 0.000 0.881 127 E N 1.578 121.803 120.200 0.041 0.000 2.014 127 E HA 0.273 4.623 4.350 -0.000 0.000 0.275 127 E C -0.380 176.229 176.600 0.014 0.000 0.997 127 E CA -0.516 55.891 56.400 0.011 0.000 0.804 127 E CB 0.455 30.169 29.700 0.025 0.000 1.090 127 E HN 0.141 nan 8.360 nan 0.000 0.401 128 V N 2.050 121.945 119.914 -0.032 0.000 2.607 128 V HA 0.718 4.838 4.120 -0.000 0.000 0.289 128 V C 0.117 176.178 176.094 -0.056 0.000 1.053 128 V CA -0.551 61.721 62.300 -0.047 0.000 0.996 128 V CB 1.299 33.064 31.823 -0.097 0.000 0.995 128 V HN 0.732 nan 8.190 nan 0.000 0.476 129 A N 4.291 127.081 122.820 -0.050 0.000 2.465 129 A HA 0.733 5.053 4.320 -0.000 0.000 0.292 129 A C -1.167 176.307 177.584 -0.184 0.000 1.041 129 A CA -0.431 51.515 52.037 -0.152 0.000 0.718 129 A CB 1.636 20.531 19.000 -0.175 0.000 1.266 129 A HN 0.566 nan 8.150 nan 0.000 0.403 130 V N 2.542 122.311 119.914 -0.241 0.000 2.472 130 V HA 0.592 4.712 4.120 -0.000 0.000 0.290 130 V C -0.790 175.138 176.094 -0.278 0.000 1.037 130 V CA -0.155 62.094 62.300 -0.084 0.000 0.908 130 V CB 1.016 32.873 31.823 0.056 0.000 0.985 130 V HN 0.693 nan 8.190 nan 0.000 0.454 131 F N 1.839 121.828 119.950 0.066 0.000 2.480 131 F HA 0.496 5.023 4.527 0.000 0.000 0.329 131 F C 0.693 176.449 175.800 -0.073 0.000 1.091 131 F CA -0.761 57.248 58.000 0.014 0.000 0.972 131 F CB 1.313 40.314 39.000 0.001 0.000 1.150 131 F HN 0.456 nan 8.300 nan 0.000 0.467 132 E N 2.845 123.096 120.200 0.084 0.000 2.373 132 E HA 0.262 4.612 4.350 -0.000 0.000 0.263 132 E C -2.291 174.169 176.600 -0.233 0.000 1.073 132 E CA -1.769 54.536 56.400 -0.158 0.000 0.894 132 E CB 0.280 30.066 29.700 0.144 0.000 1.008 132 E HN 0.243 nan 8.360 nan 0.000 0.420 133 P HA -0.024 nan 4.420 nan 0.000 0.272 133 P C -0.772 176.433 177.300 -0.158 0.000 1.223 133 P CA -0.162 62.706 63.100 -0.387 0.000 0.784 133 P CB 0.629 31.954 31.700 -0.626 0.000 0.923 134 S N -0.529 115.115 115.700 -0.093 0.000 2.610 134 S HA 0.415 4.884 4.470 -0.000 0.000 0.273 134 S C 1.442 176.045 174.600 0.006 0.000 1.274 134 S CA -0.051 58.136 58.200 -0.022 0.000 1.023 134 S CB 0.715 63.898 63.200 -0.028 0.000 0.962 134 S HN 0.478 nan 8.310 nan 0.000 0.523 135 E N 1.331 121.555 120.200 0.040 0.000 2.265 135 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 135 E C 2.122 178.748 176.600 0.043 0.000 0.996 135 E CA 1.485 57.919 56.400 0.057 0.000 0.832 135 E CB -1.182 28.555 29.700 0.062 0.000 0.756 135 E HN 1.002 nan 8.360 nan 0.000 0.491 136 A N 0.525 123.358 122.820 0.022 0.000 1.930 136 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 136 A C 2.207 179.809 177.584 0.029 0.000 1.175 136 A CA 1.774 53.821 52.037 0.016 0.000 0.627 136 A CB -0.191 18.798 19.000 -0.019 0.000 0.815 136 A HN 0.579 nan 8.150 nan 0.000 0.443 137 E N -0.140 120.064 120.200 0.006 0.000 2.076 137 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 137 E C 1.828 178.457 176.600 0.049 0.000 0.979 137 E CA 0.920 57.328 56.400 0.013 0.000 0.807 137 E CB -0.175 29.499 29.700 -0.044 0.000 0.761 137 E HN 0.656 nan 8.360 nan 0.000 0.454 138 I N 0.699 121.292 120.570 0.038 0.000 2.394 138 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 138 I C 2.008 178.167 176.117 0.070 0.000 1.136 138 I CA 0.750 62.085 61.300 0.058 0.000 1.425 138 I CB -0.024 38.030 38.000 0.089 0.000 1.079 138 I HN 0.021 nan 8.210 nan 0.000 0.425 139 S N -1.232 114.514 115.700 0.077 0.000 2.558 139 S HA -0.075 4.395 4.470 -0.000 0.000 0.217 139 S C 1.606 176.258 174.600 0.086 0.000 0.975 139 S CA 0.337 58.580 58.200 0.072 0.000 0.912 139 S CB -0.162 63.078 63.200 0.067 0.000 0.776 139 S HN 0.523 nan 8.310 nan 0.000 0.526 140 H N 1.153 120.225 119.070 0.003 0.000 2.506 140 H HA 0.106 4.662 4.556 -0.000 0.000 0.289 140 H C 1.964 177.289 175.328 -0.004 0.000 1.009 140 H CA 1.641 57.687 56.048 -0.002 0.000 1.303 140 H CB 0.349 30.106 29.762 -0.008 0.000 1.453 140 H HN 0.370 nan 8.280 nan 0.000 0.526 141 T N -2.950 111.646 114.554 0.070 0.000 3.040 141 T HA 0.116 4.466 4.350 -0.000 0.000 0.266 141 T C 0.461 175.165 174.700 0.006 0.000 1.005 141 T CA -0.125 61.985 62.100 0.016 0.000 0.906 141 T CB 0.389 69.301 68.868 0.074 0.000 1.082 141 T HN 0.210 nan 8.240 nan 0.000 0.531 142 Q N 0.391 120.204 119.800 0.021 0.000 2.481 142 Q HA -0.143 4.197 4.340 -0.000 0.000 0.272 142 Q C -0.593 175.429 176.000 0.038 0.000 1.157 142 Q CA 1.140 56.962 55.803 0.032 0.000 0.935 142 Q CB -1.485 27.265 28.738 0.020 0.000 1.338 142 Q HN 0.711 nan 8.270 nan 0.000 0.494 143 K N -1.127 119.288 120.400 0.025 0.000 2.482 143 K HA 0.805 5.125 4.320 -0.000 0.000 0.257 143 K C -0.992 175.587 176.600 -0.036 0.000 0.969 143 K CA -0.134 56.156 56.287 0.006 0.000 0.842 143 K CB 2.069 34.558 32.500 -0.018 0.000 1.359 143 K HN 0.080 nan 8.250 nan 0.000 0.441 144 A N 1.050 123.820 122.820 -0.083 0.000 2.343 144 A HA 0.610 4.930 4.320 -0.000 0.000 0.316 144 A C -0.979 176.412 177.584 -0.321 0.000 1.104 144 A CA -0.526 51.363 52.037 -0.247 0.000 0.768 144 A CB 1.341 20.135 19.000 -0.342 0.000 1.213 144 A HN 0.502 nan 8.150 nan 0.000 0.456 145 T N 3.364 117.699 114.554 -0.364 0.000 2.833 145 T HA 0.490 4.840 4.350 -0.000 0.000 0.297 145 T C -0.450 174.015 174.700 -0.392 0.000 1.015 145 T CA -0.186 61.709 62.100 -0.340 0.000 0.963 145 T CB 0.356 69.093 68.868 -0.218 0.000 0.955 145 T HN 0.405 nan 8.240 nan 0.000 0.449 146 L N 3.136 124.077 121.223 -0.469 0.000 2.418 146 L HA 0.569 4.909 4.340 -0.000 0.000 0.265 146 L C -0.017 176.815 176.870 -0.063 0.000 1.143 146 L CA -0.375 54.261 54.840 -0.340 0.000 0.809 146 L CB 0.917 42.727 42.059 -0.415 0.000 1.124 146 L HN 0.341 nan 8.230 nan 0.000 0.456 147 V N 1.367 121.394 119.914 0.189 0.000 2.409 147 V HA 0.266 4.386 4.120 -0.000 0.000 0.290 147 V C -0.519 175.864 176.094 0.482 0.000 1.017 147 V CA -0.672 61.816 62.300 0.314 0.000 0.841 147 V CB 1.586 33.514 31.823 0.175 0.000 1.003 147 V HN 0.895 nan 8.190 nan 0.000 0.426 148 c N 7.456 126.341 118.600 0.476 0.000 2.330 148 c HA 0.738 5.308 4.570 -0.000 0.000 0.344 148 c C -0.261 173.940 174.090 0.185 0.000 1.273 148 c CA -0.426 56.028 56.329 0.209 0.000 1.879 148 c CB -0.499 41.899 42.510 -0.186 0.000 2.376 148 c HN 0.842 nan 8.230 nan 0.000 0.534 149 L N 6.373 127.702 121.223 0.176 0.000 2.372 149 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 149 L C 0.168 177.112 176.870 0.124 0.000 0.989 149 L CA -0.298 54.650 54.840 0.181 0.000 0.841 149 L CB 1.317 43.541 42.059 0.276 0.000 1.225 149 L HN 0.824 nan 8.230 nan 0.000 0.414 150 A N 2.404 125.300 122.820 0.128 0.000 2.341 150 A HA 0.648 4.968 4.320 -0.000 0.000 0.326 150 A C 0.314 178.107 177.584 0.349 0.000 1.402 150 A CA -0.374 51.745 52.037 0.136 0.000 0.957 150 A CB 0.304 19.299 19.000 -0.009 0.000 1.151 150 A HN 0.681 nan 8.150 nan 0.000 0.533 151 T N -1.039 113.683 114.554 0.280 0.000 2.922 151 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 151 T C 0.837 175.694 174.700 0.262 0.000 1.005 151 T CA -0.068 62.184 62.100 0.252 0.000 0.982 151 T CB 1.015 69.959 68.868 0.126 0.000 1.158 151 T HN 2.115 nan 8.240 nan 0.000 0.566 152 G N 1.411 110.259 108.800 0.080 0.000 2.306 152 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.274 152 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.274 152 G C -0.332 174.662 174.900 0.157 0.000 0.890 152 G CA 0.663 45.774 45.100 0.018 0.000 1.298 152 G HN 1.327 nan 8.290 nan 0.000 0.445 153 F N -0.790 119.255 119.950 0.159 0.000 2.626 153 F HA 0.859 5.386 4.527 -0.000 0.000 0.311 153 F C -0.824 175.281 175.800 0.508 0.000 1.088 153 F CA -2.679 55.455 58.000 0.222 0.000 0.949 153 F CB 1.548 40.595 39.000 0.077 0.000 1.322 153 F HN 0.241 nan 8.300 nan 0.000 0.461 154 Y N 2.114 122.800 120.300 0.643 0.000 2.480 154 Y HA 0.590 5.140 4.550 -0.000 0.000 0.329 154 Y C -3.035 173.257 175.900 0.653 0.000 1.127 154 Y CA -1.936 56.535 58.100 0.618 0.000 1.037 154 Y CB 2.616 41.349 38.460 0.456 0.000 1.320 154 Y HN 0.452 nan 8.280 nan 0.000 0.446 155 P HA 0.161 nan 4.420 nan 0.000 0.333 155 P C -0.853 176.612 177.300 0.275 0.000 1.315 155 P CA 0.017 62.922 63.100 -0.326 0.000 0.746 155 P CB 0.616 32.107 31.700 -0.348 0.000 1.575 156 D N -1.574 118.721 120.400 -0.175 0.000 3.032 156 D HA -0.019 4.621 4.640 -0.000 0.000 0.241 156 D C -0.327 175.937 176.300 -0.061 0.000 1.196 156 D CA 0.173 54.076 54.000 -0.162 0.000 0.927 156 D CB -1.453 38.854 40.800 -0.820 0.000 1.129 156 D HN 0.346 nan 8.370 nan 0.000 0.458 157 H N 0.467 119.566 119.070 0.049 0.000 2.486 157 H HA 0.379 4.935 4.556 0.000 0.000 0.239 157 H C -0.151 175.043 175.328 -0.222 0.000 1.480 157 H CA -0.729 55.233 56.048 -0.143 0.000 1.324 157 H CB 0.717 30.349 29.762 -0.218 0.000 1.486 157 H HN 0.161 nan 8.280 nan 0.000 0.544 158 V N -0.492 119.366 119.914 -0.094 0.000 3.007 158 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 158 V C -0.536 175.527 176.094 -0.052 0.000 1.120 158 V CA -1.104 61.126 62.300 -0.117 0.000 0.980 158 V CB 3.203 34.845 31.823 -0.302 0.000 1.033 158 V HN 0.420 nan 8.190 nan 0.000 0.429 159 E N 2.487 122.673 120.200 -0.023 0.000 2.255 159 E HA 0.546 4.896 4.350 -0.000 0.000 0.256 159 E C -1.348 175.249 176.600 -0.005 0.000 0.887 159 E CA -0.467 55.956 56.400 0.038 0.000 0.782 159 E CB 2.711 32.494 29.700 0.138 0.000 1.214 159 E HN 0.758 nan 8.360 nan 0.000 0.417 160 L N 2.783 123.997 121.223 -0.015 0.000 2.325 160 L HA 0.577 4.917 4.340 -0.000 0.000 0.279 160 L C -0.746 176.094 176.870 -0.050 0.000 1.054 160 L CA -0.122 54.678 54.840 -0.065 0.000 0.804 160 L CB 0.997 43.004 42.059 -0.086 0.000 1.200 160 L HN 0.653 nan 8.230 nan 0.000 0.436 161 S N 1.672 117.312 115.700 -0.101 0.000 2.537 161 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 161 S C -1.557 172.945 174.600 -0.163 0.000 1.148 161 S CA -0.931 57.203 58.200 -0.109 0.000 0.868 161 S CB 0.686 63.839 63.200 -0.079 0.000 1.115 161 S HN 0.562 nan 8.310 nan 0.000 0.461 162 W N 0.495 121.692 121.300 -0.172 0.000 2.436 162 W HA 0.721 5.381 4.660 0.000 0.000 0.347 162 W C -1.100 175.260 176.519 -0.266 0.000 1.136 162 W CA -0.047 57.266 57.345 -0.054 0.000 1.286 162 W CB 1.084 30.521 29.460 -0.038 0.000 1.253 162 W HN 0.709 nan 8.180 nan 0.000 0.617 163 W N 2.014 123.477 121.300 0.272 0.000 2.631 163 W HA 0.502 5.162 4.660 0.000 0.000 0.321 163 W C -1.392 175.230 176.519 0.171 0.000 1.004 163 W CA -0.825 56.614 57.345 0.157 0.000 1.291 163 W CB 0.803 30.314 29.460 0.087 0.000 1.300 163 W HN -0.180 nan 8.180 nan 0.000 0.422 164 V N 4.977 125.051 119.914 0.267 0.000 2.364 164 V HA 0.179 4.299 4.120 -0.000 0.000 0.272 164 V C 0.191 176.364 176.094 0.131 0.000 1.036 164 V CA -0.675 61.715 62.300 0.149 0.000 0.880 164 V CB 0.871 32.777 31.823 0.138 0.000 0.991 164 V HN 0.681 nan 8.190 nan 0.000 0.460 165 N N 4.411 123.158 118.700 0.079 0.000 2.754 165 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 165 N C 1.160 176.728 175.510 0.096 0.000 1.093 165 N CA 1.513 54.602 53.050 0.064 0.000 0.699 165 N CB -1.307 37.220 38.487 0.067 0.000 1.016 165 N HN 1.407 nan 8.380 nan 0.000 0.552 166 G N -2.944 105.948 108.800 0.154 0.000 2.205 166 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.261 166 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.261 166 G C 0.152 175.290 174.900 0.396 0.000 0.980 166 G CA 1.413 46.619 45.100 0.177 0.000 0.632 166 G HN 1.092 nan 8.290 nan 0.000 0.533 167 K N 0.720 121.323 120.400 0.340 0.000 2.235 167 K HA 0.790 5.110 4.320 -0.000 0.000 0.266 167 K C 0.128 176.768 176.600 0.066 0.000 0.980 167 K CA 0.190 56.635 56.287 0.262 0.000 0.849 167 K CB 1.108 33.684 32.500 0.127 0.000 1.098 167 K HN 0.683 nan 8.250 nan 0.000 0.445 168 E N 1.238 121.191 120.200 -0.411 0.000 2.414 168 E HA 0.278 4.628 4.350 -0.000 0.000 0.263 168 E C -0.181 176.138 176.600 -0.468 0.000 1.000 168 E CA -0.216 55.559 56.400 -1.043 0.000 0.914 168 E CB 0.675 29.454 29.700 -1.535 0.000 0.948 168 E HN 0.538 nan 8.360 nan 0.000 0.444 169 V N 2.533 122.187 119.914 -0.433 0.000 2.680 169 V HA 0.366 4.486 4.120 -0.000 0.000 0.309 169 V C 0.073 175.960 176.094 -0.345 0.000 1.052 169 V CA -0.629 61.530 62.300 -0.236 0.000 0.908 169 V CB 1.755 33.515 31.823 -0.105 0.000 1.001 169 V HN 0.830 nan 8.190 nan 0.000 0.431 170 H N 1.089 120.110 119.070 -0.081 0.000 2.893 170 H HA 0.325 4.881 4.556 -0.000 0.000 0.270 170 H C 0.217 175.513 175.328 -0.054 0.000 1.095 170 H CA 0.068 56.084 56.048 -0.053 0.000 1.186 170 H CB 1.246 30.977 29.762 -0.052 0.000 1.562 170 H HN 0.649 nan 8.280 nan 0.000 0.536 171 S N 0.337 116.045 115.700 0.014 0.000 2.399 171 S HA 0.388 4.858 4.470 -0.000 0.000 0.301 171 S C 1.182 175.729 174.600 -0.088 0.000 1.093 171 S CA 0.332 58.513 58.200 -0.031 0.000 1.077 171 S CB 1.046 64.218 63.200 -0.046 0.000 0.980 171 S HN 0.704 nan 8.310 nan 0.000 0.494 172 G N 2.066 110.816 108.800 -0.084 0.000 2.195 172 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 172 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 172 G C 0.049 174.850 174.900 -0.164 0.000 0.990 172 G CA -0.376 44.645 45.100 -0.131 0.000 0.639 172 G HN 0.650 nan 8.290 nan 0.000 0.514 173 V N 2.055 121.899 119.914 -0.117 0.000 2.470 173 V HA 0.538 4.658 4.120 -0.000 0.000 0.276 173 V C 0.403 176.504 176.094 0.012 0.000 1.040 173 V CA 0.490 62.746 62.300 -0.075 0.000 1.008 173 V CB 1.452 33.311 31.823 0.059 0.000 0.990 173 V HN 0.340 nan 8.190 nan 0.000 0.477 174 S N 3.668 119.385 115.700 0.027 0.000 2.667 174 S HA 0.467 4.937 4.470 -0.000 0.000 0.304 174 S C 0.028 174.694 174.600 0.110 0.000 1.135 174 S CA -0.535 57.694 58.200 0.050 0.000 1.125 174 S CB 1.193 64.398 63.200 0.008 0.000 0.996 174 S HN 0.804 nan 8.310 nan 0.000 0.474 175 T N 2.558 117.181 114.554 0.115 0.000 2.855 175 T HA 0.358 4.708 4.350 -0.000 0.000 0.281 175 T C -0.372 174.380 174.700 0.087 0.000 1.007 175 T CA -0.865 61.309 62.100 0.124 0.000 1.009 175 T CB 0.908 69.852 68.868 0.127 0.000 0.983 175 T HN 0.340 nan 8.240 nan 0.000 0.455 176 D N 3.208 123.660 120.400 0.087 0.000 2.423 176 D HA 0.138 4.778 4.640 -0.000 0.000 0.238 176 D C -1.202 175.136 176.300 0.064 0.000 1.142 176 D CA -1.495 52.549 54.000 0.072 0.000 0.884 176 D CB 0.492 41.342 40.800 0.083 0.000 1.199 176 D HN 0.214 nan 8.370 nan 0.000 0.438 177 P HA -0.095 nan 4.420 nan 0.000 0.213 177 P C 0.029 177.352 177.300 0.040 0.000 1.170 177 P CA 1.211 64.332 63.100 0.036 0.000 0.898 177 P CB 0.378 32.092 31.700 0.024 0.000 0.787 178 Q N -1.587 118.242 119.800 0.049 0.000 2.359 178 Q HA 0.392 4.732 4.340 -0.000 0.000 0.274 178 Q C -2.625 173.433 176.000 0.096 0.000 1.074 178 Q CA -2.216 53.618 55.803 0.052 0.000 0.810 178 Q CB 1.527 30.282 28.738 0.028 0.000 1.342 178 Q HN -0.041 nan 8.270 nan 0.000 0.427 179 P HA 0.142 nan 4.420 nan 0.000 0.268 179 P C -0.667 176.788 177.300 0.259 0.000 1.208 179 P CA 0.103 63.339 63.100 0.227 0.000 0.777 179 P CB 0.502 32.375 31.700 0.288 0.000 0.875 180 L N 2.008 123.379 121.223 0.247 0.000 2.329 180 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 180 L C 0.608 177.545 176.870 0.111 0.000 1.014 180 L CA -1.016 53.937 54.840 0.188 0.000 0.814 180 L CB 1.416 43.534 42.059 0.099 0.000 1.257 180 L HN 0.219 nan 8.230 nan 0.000 0.424 181 K N 2.244 122.644 120.400 -0.000 0.000 2.436 181 K HA -0.004 4.316 4.320 -0.000 0.000 0.282 181 K C 0.658 177.170 176.600 -0.148 0.000 1.044 181 K CA 0.043 56.180 56.287 -0.250 0.000 1.028 181 K CB 0.809 33.169 32.500 -0.232 0.000 0.919 181 K HN 0.571 nan 8.250 nan 0.000 0.474 182 E N 1.844 121.936 120.200 -0.179 0.000 2.209 182 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 182 E C 0.473 177.016 176.600 -0.096 0.000 0.993 182 E CA 1.061 57.394 56.400 -0.112 0.000 0.819 182 E CB 0.175 29.804 29.700 -0.118 0.000 0.745 182 E HN 0.436 nan 8.360 nan 0.000 0.477 183 Q N -0.197 119.531 119.800 -0.119 0.000 2.891 183 Q HA 0.126 4.466 4.340 -0.000 0.000 0.242 183 Q C -2.365 173.584 176.000 -0.085 0.000 0.959 183 Q CA -1.877 53.874 55.803 -0.087 0.000 0.707 183 Q CB 1.285 29.973 28.738 -0.084 0.000 1.283 183 Q HN -0.125 nan 8.270 nan 0.000 0.480 184 P HA -0.181 nan 4.420 nan 0.000 0.217 184 P C 0.890 178.173 177.300 -0.028 0.000 1.148 184 P CA 1.660 64.736 63.100 -0.040 0.000 0.828 184 P CB 0.289 31.978 31.700 -0.018 0.000 0.783 185 A N -0.468 122.335 122.820 -0.028 0.000 1.865 185 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 185 A C 1.136 178.708 177.584 -0.020 0.000 1.191 185 A CA 0.767 52.793 52.037 -0.019 0.000 0.623 185 A CB -1.582 17.406 19.000 -0.020 0.000 0.826 185 A HN 0.208 nan 8.150 nan 0.000 0.444 186 L N 1.021 122.223 121.223 -0.036 0.000 2.513 186 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 186 L C 0.873 177.727 176.870 -0.027 0.000 1.187 186 L CA 0.084 54.901 54.840 -0.037 0.000 0.895 186 L CB -0.198 41.825 42.059 -0.060 0.000 1.147 186 L HN 0.295 nan 8.230 nan 0.000 0.483 187 N N 2.203 120.899 118.700 -0.007 0.000 2.007 187 N HA -0.175 4.565 4.740 -0.000 0.000 0.197 187 N C -0.127 175.402 175.510 0.032 0.000 1.050 187 N CA 1.885 54.947 53.050 0.020 0.000 0.856 187 N CB -0.567 37.937 38.487 0.029 0.000 1.050 187 N HN 0.780 nan 8.380 nan 0.000 0.423 188 D N -0.112 120.290 120.400 0.002 0.000 2.500 188 D HA 0.209 4.849 4.640 -0.000 0.000 0.219 188 D C -0.626 175.590 176.300 -0.140 0.000 1.137 188 D CA -0.293 53.692 54.000 -0.026 0.000 0.946 188 D CB 0.613 41.367 40.800 -0.076 0.000 1.022 188 D HN -0.075 nan 8.370 nan 0.000 0.518 189 S N 1.850 117.475 115.700 -0.124 0.000 2.578 189 S HA 0.518 4.988 4.470 -0.000 0.000 0.301 189 S C 0.263 174.688 174.600 -0.291 0.000 1.091 189 S CA -0.885 57.185 58.200 -0.216 0.000 1.032 189 S CB 1.358 64.425 63.200 -0.221 0.000 1.064 189 S HN 0.316 nan 8.310 nan 0.000 0.508 190 R N 1.062 121.417 120.500 -0.242 0.000 2.726 190 R HA 0.345 4.685 4.340 -0.000 0.000 0.272 190 R C -0.917 175.082 176.300 -0.502 0.000 1.097 190 R CA -0.081 55.914 56.100 -0.174 0.000 1.198 190 R CB 0.304 30.540 30.300 -0.108 0.000 1.114 190 R HN 0.613 nan 8.270 nan 0.000 0.550 191 Y N -1.540 118.488 120.300 -0.453 0.000 2.621 191 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 191 Y C 0.464 175.881 175.900 -0.806 0.000 1.074 191 Y CA -0.611 57.123 58.100 -0.609 0.000 1.149 191 Y CB 1.567 39.669 38.460 -0.597 0.000 1.302 191 Y HN 0.690 nan 8.280 nan 0.000 0.501 192 C N 1.897 121.142 119.300 -0.092 0.000 2.782 192 C HA 0.819 5.279 4.460 -0.000 0.000 0.328 192 C C -1.526 173.660 174.990 0.327 0.000 1.145 192 C CA -0.730 58.396 59.018 0.180 0.000 1.358 192 C CB 0.806 28.602 27.740 0.094 0.000 1.841 192 C HN 0.699 nan 8.230 nan 0.000 0.477 193 L N 3.070 124.540 121.223 0.411 0.000 2.354 193 L HA 0.957 5.297 4.340 -0.000 0.000 0.264 193 L C 0.231 177.210 176.870 0.182 0.000 1.008 193 L CA -0.008 54.995 54.840 0.271 0.000 0.819 193 L CB 2.380 44.593 42.059 0.257 0.000 1.339 193 L HN 1.159 nan 8.230 nan 0.000 0.420 194 S N 1.494 117.280 115.700 0.143 0.000 2.548 194 S HA 0.897 5.367 4.470 -0.000 0.000 0.286 194 S C -0.841 173.849 174.600 0.150 0.000 1.098 194 S CA -0.608 57.673 58.200 0.135 0.000 0.930 194 S CB 1.727 64.994 63.200 0.111 0.000 1.070 194 S HN 0.758 nan 8.310 nan 0.000 0.480 195 S N 0.570 116.397 115.700 0.212 0.000 2.627 195 S HA 0.760 5.230 4.470 -0.000 0.000 0.283 195 S C -1.550 173.294 174.600 0.406 0.000 1.127 195 S CA -0.886 57.510 58.200 0.326 0.000 0.863 195 S CB 1.323 64.770 63.200 0.412 0.000 1.121 195 S HN 0.791 nan 8.310 nan 0.000 0.479 196 R N 1.743 122.416 120.500 0.288 0.000 2.518 196 R HA 0.436 4.776 4.340 -0.000 0.000 0.296 196 R C -1.727 174.386 176.300 -0.311 0.000 1.080 196 R CA -0.639 55.470 56.100 0.015 0.000 0.922 196 R CB 1.535 31.822 30.300 -0.020 0.000 1.184 196 R HN 0.418 nan 8.270 nan 0.000 0.445 197 L N 3.264 123.996 121.223 -0.819 0.000 2.255 197 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 197 L C -0.486 176.038 176.870 -0.576 0.000 1.046 197 L CA -0.142 54.098 54.840 -1.001 0.000 0.816 197 L CB 0.793 41.756 42.059 -1.828 0.000 1.197 197 L HN 0.506 nan 8.230 nan 0.000 0.427 198 R N 4.968 125.246 120.500 -0.370 0.000 2.295 198 R HA 0.736 5.076 4.340 -0.000 0.000 0.324 198 R C -1.132 175.050 176.300 -0.197 0.000 0.968 198 R CA -0.530 55.416 56.100 -0.257 0.000 0.837 198 R CB 1.143 31.334 30.300 -0.181 0.000 1.133 198 R HN 0.629 nan 8.270 nan 0.000 0.450 199 V N 0.734 120.557 119.914 -0.152 0.000 3.155 199 V HA 0.643 4.763 4.120 -0.000 0.000 0.313 199 V C -0.047 176.053 176.094 0.010 0.000 1.162 199 V CA -0.987 61.264 62.300 -0.083 0.000 1.048 199 V CB 1.728 33.536 31.823 -0.025 0.000 1.092 199 V HN 0.858 nan 8.190 nan 0.000 0.447 200 S N 0.843 116.579 115.700 0.060 0.000 2.579 200 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 200 S C 1.321 176.044 174.600 0.205 0.000 1.345 200 S CA 0.111 58.378 58.200 0.112 0.000 1.031 200 S CB 1.029 64.299 63.200 0.117 0.000 0.892 200 S HN 1.942 nan 8.310 nan 0.000 0.529 201 A N 2.100 125.017 122.820 0.160 0.000 1.933 201 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 201 A C 2.424 180.143 177.584 0.226 0.000 1.175 201 A CA 1.952 54.107 52.037 0.198 0.000 0.628 201 A CB -1.911 17.170 19.000 0.135 0.000 0.814 201 A HN 1.190 nan 8.150 nan 0.000 0.444 202 T N -3.710 110.959 114.554 0.191 0.000 2.915 202 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 202 T C 1.630 176.458 174.700 0.214 0.000 1.071 202 T CA 1.378 63.578 62.100 0.166 0.000 1.132 202 T CB -0.427 68.523 68.868 0.137 0.000 0.878 202 T HN 0.341 nan 8.240 nan 0.000 0.479 203 F N 0.503 120.549 119.950 0.160 0.000 2.147 203 F HA 0.178 4.705 4.527 -0.000 0.000 0.291 203 F C 2.357 178.348 175.800 0.319 0.000 1.093 203 F CA 0.737 58.866 58.000 0.216 0.000 1.263 203 F CB -0.298 38.840 39.000 0.230 0.000 1.036 203 F HN 0.219 nan 8.300 nan 0.000 0.481 204 W N 1.859 123.355 121.300 0.327 0.000 2.350 204 W HA -0.193 4.467 4.660 -0.000 0.000 0.289 204 W C 0.486 177.066 176.519 0.102 0.000 1.215 204 W CA 1.205 58.644 57.345 0.157 0.000 1.236 204 W CB -0.459 28.992 29.460 -0.015 0.000 1.130 204 W HN 0.146 nan 8.180 nan 0.000 0.541 205 Q N 1.465 121.240 119.800 -0.041 0.000 2.945 205 Q HA -0.023 4.317 4.340 -0.000 0.000 0.323 205 Q C -0.731 175.178 176.000 -0.152 0.000 1.188 205 Q CA 0.091 55.793 55.803 -0.169 0.000 0.929 205 Q CB -0.658 28.080 28.738 -0.000 0.000 1.531 205 Q HN 0.013 nan 8.270 nan 0.000 0.444 206 N N -0.034 118.540 118.700 -0.210 0.000 2.571 206 N HA 0.209 4.949 4.740 -0.000 0.000 0.286 206 N C -2.505 172.931 175.510 -0.123 0.000 1.138 206 N CA -2.054 50.902 53.050 -0.158 0.000 0.859 206 N CB 1.655 40.029 38.487 -0.188 0.000 1.414 206 N HN -0.168 nan 8.380 nan 0.000 0.529 207 P HA -0.080 nan 4.420 nan 0.000 0.219 207 P C 1.117 178.441 177.300 0.040 0.000 1.146 207 P CA 0.886 63.957 63.100 -0.049 0.000 0.808 207 P CB 0.416 32.047 31.700 -0.113 0.000 0.779 208 R N -1.047 119.452 120.500 -0.001 0.000 2.092 208 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 208 R C 0.527 176.938 176.300 0.185 0.000 1.119 208 R CA 0.705 56.835 56.100 0.051 0.000 0.970 208 R CB -1.464 28.823 30.300 -0.021 0.000 0.864 208 R HN 0.299 nan 8.270 nan 0.000 0.440 209 N N 1.806 120.510 118.700 0.005 0.000 2.492 209 N HA -0.056 4.684 4.740 -0.000 0.000 0.262 209 N C -0.253 175.143 175.510 -0.191 0.000 1.202 209 N CA 0.474 53.393 53.050 -0.218 0.000 0.926 209 N CB 0.410 38.540 38.487 -0.594 0.000 1.078 209 N HN 0.167 nan 8.380 nan 0.000 0.454 210 H N 2.288 121.006 119.070 -0.587 0.000 2.495 210 H HA 0.402 4.958 4.556 -0.000 0.000 0.348 210 H C -1.177 173.686 175.328 -0.776 0.000 1.113 210 H CA -0.467 55.097 56.048 -0.806 0.000 1.195 210 H CB 0.577 29.817 29.762 -0.870 0.000 1.521 210 H HN 0.317 nan 8.280 nan 0.000 0.509 211 F N 3.505 123.110 119.950 -0.575 0.000 2.529 211 F HA 0.484 5.011 4.527 -0.000 0.000 0.320 211 F C 0.190 175.862 175.800 -0.214 0.000 1.118 211 F CA -0.810 57.125 58.000 -0.108 0.000 0.915 211 F CB 1.854 40.948 39.000 0.157 0.000 1.161 211 F HN 0.356 nan 8.300 nan 0.000 0.445 212 R N 1.911 122.579 120.500 0.281 0.000 2.548 212 R HA 0.595 4.935 4.340 -0.000 0.000 0.280 212 R C -1.987 174.405 176.300 0.154 0.000 1.061 212 R CA -0.504 55.694 56.100 0.164 0.000 0.915 212 R CB 1.775 32.162 30.300 0.145 0.000 1.210 212 R HN 0.903 nan 8.270 nan 0.000 0.442 213 c N 4.360 122.856 118.600 -0.174 0.000 2.255 213 c HA 0.385 4.955 4.570 -0.000 0.000 0.326 213 c C -0.151 173.769 174.090 -0.284 0.000 1.258 213 c CA -0.215 55.763 56.329 -0.585 0.000 1.676 213 c CB 0.721 42.614 42.510 -1.028 0.000 2.314 213 c HN 0.858 nan 8.230 nan 0.000 0.509 214 Q N 4.289 124.006 119.800 -0.137 0.000 2.271 214 Q HA 0.632 4.972 4.340 -0.000 0.000 0.258 214 Q C -1.383 174.558 176.000 -0.099 0.000 0.936 214 Q CA -0.375 55.384 55.803 -0.073 0.000 0.909 214 Q CB 1.510 30.277 28.738 0.048 0.000 1.253 214 Q HN 0.703 nan 8.270 nan 0.000 0.440 215 V N 4.497 124.336 119.914 -0.126 0.000 2.357 215 V HA 0.132 4.252 4.120 -0.000 0.000 0.281 215 V C -0.529 175.486 176.094 -0.131 0.000 1.015 215 V CA -0.756 61.463 62.300 -0.135 0.000 0.827 215 V CB 1.287 33.005 31.823 -0.174 0.000 1.018 215 V HN 0.755 nan 8.190 nan 0.000 0.432 216 Q N 3.954 123.678 119.800 -0.127 0.000 2.281 216 Q HA 0.301 4.641 4.340 -0.000 0.000 0.267 216 Q C -1.117 174.692 176.000 -0.318 0.000 1.053 216 Q CA 0.317 55.981 55.803 -0.232 0.000 0.905 216 Q CB 0.581 29.181 28.738 -0.230 0.000 1.195 216 Q HN 0.574 nan 8.270 nan 0.000 0.398 217 F N 4.823 124.484 119.950 -0.480 0.000 2.443 217 F HA 0.478 5.005 4.527 -0.000 0.000 0.335 217 F C -1.505 173.972 175.800 -0.539 0.000 1.104 217 F CA -0.870 56.883 58.000 -0.412 0.000 1.013 217 F CB 0.893 39.741 39.000 -0.254 0.000 1.136 217 F HN 0.527 nan 8.300 nan 0.000 0.470 218 Y N 4.806 124.433 120.300 -1.122 0.000 2.356 218 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 218 Y C 0.536 175.781 175.900 -1.091 0.000 0.958 218 Y CA -0.429 57.171 58.100 -0.834 0.000 1.196 218 Y CB 1.304 39.416 38.460 -0.580 0.000 1.137 218 Y HN 0.765 nan 8.280 nan 0.000 0.485 219 G N 2.117 110.602 108.800 -0.525 0.000 3.234 219 G HA2 0.538 4.498 3.960 -0.000 0.000 0.159 219 G HA3 0.538 4.498 3.960 -0.000 0.000 0.159 219 G C -0.661 174.180 174.900 -0.098 0.000 1.175 219 G CA -1.070 43.880 45.100 -0.250 0.000 0.900 219 G HN 0.434 nan 8.290 nan 0.000 0.621 220 L N 1.283 122.484 121.223 -0.036 0.000 2.467 220 L HA 0.330 4.670 4.340 -0.000 0.000 0.270 220 L C 1.155 178.013 176.870 -0.021 0.000 1.205 220 L CA -0.400 54.427 54.840 -0.021 0.000 0.828 220 L CB 1.011 43.062 42.059 -0.014 0.000 1.101 220 L HN 0.622 nan 8.230 nan 0.000 0.479 221 S N -0.288 115.411 115.700 -0.001 0.000 2.738 221 S HA 0.186 4.656 4.470 -0.000 0.000 0.284 221 S C 0.732 175.337 174.600 0.009 0.000 1.146 221 S CA -0.514 57.688 58.200 0.004 0.000 0.997 221 S CB 1.258 64.465 63.200 0.012 0.000 1.081 221 S HN 0.753 nan 8.310 nan 0.000 0.553 222 E N 0.445 120.650 120.200 0.010 0.000 2.274 222 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 222 E C 1.152 177.767 176.600 0.025 0.000 0.996 222 E CA 1.086 57.495 56.400 0.014 0.000 0.840 222 E CB -0.735 28.972 29.700 0.010 0.000 0.772 222 E HN 0.737 nan 8.360 nan 0.000 0.491 223 N N 0.872 119.586 118.700 0.024 0.000 2.457 223 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 223 N C -0.458 175.075 175.510 0.038 0.000 1.050 223 N CA 0.194 53.260 53.050 0.027 0.000 0.906 223 N CB 0.150 38.648 38.487 0.019 0.000 0.968 223 N HN 0.128 nan 8.380 nan 0.000 0.445 224 D N 2.185 122.614 120.400 0.049 0.000 2.316 224 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 224 D C 0.225 176.592 176.300 0.111 0.000 1.171 224 D CA -0.006 54.038 54.000 0.073 0.000 0.856 224 D CB 0.639 41.486 40.800 0.078 0.000 1.090 224 D HN 0.204 nan 8.370 nan 0.000 0.476 225 E N 2.332 122.596 120.200 0.107 0.000 2.422 225 E HA 0.044 4.394 4.350 -0.000 0.000 0.260 225 E C -0.297 176.443 176.600 0.235 0.000 1.108 225 E CA -0.484 55.994 56.400 0.130 0.000 0.943 225 E CB 1.405 31.148 29.700 0.072 0.000 0.961 225 E HN 0.497 nan 8.360 nan 0.000 0.443 226 W N 2.155 123.455 121.300 0.001 0.000 3.036 226 W HA 0.240 4.900 4.660 -0.000 0.000 0.337 226 W C -1.607 174.912 176.519 0.001 0.000 1.055 226 W CA -0.549 56.795 57.345 -0.001 0.000 1.248 226 W CB 1.773 31.232 29.460 -0.002 0.000 1.335 226 W HN 0.588 nan 8.180 nan 0.000 0.446 227 T N 1.883 116.094 114.554 -0.572 0.000 3.077 227 T HA 0.448 4.798 4.350 -0.000 0.000 0.359 227 T C -0.175 174.164 174.700 -0.602 0.000 1.108 227 T CA 0.037 61.881 62.100 -0.427 0.000 1.170 227 T CB 0.919 69.663 68.868 -0.207 0.000 1.045 227 T HN 0.535 nan 8.240 nan 0.000 0.505 228 Q N 0.312 119.747 119.800 -0.608 0.000 2.023 228 Q HA 0.594 4.934 4.340 -0.000 0.000 0.211 228 Q C 0.719 176.663 176.000 -0.093 0.000 0.787 228 Q CA 1.028 56.586 55.803 -0.408 0.000 1.035 228 Q CB -0.909 27.457 28.738 -0.620 0.000 1.221 228 Q HN 1.925 nan 8.270 nan 0.000 0.443 229 D N 0.042 120.422 120.400 -0.034 0.000 2.737 229 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 229 D C 0.225 176.592 176.300 0.111 0.000 1.155 229 D CA 1.567 55.592 54.000 0.042 0.000 0.667 229 D CB -1.548 39.260 40.800 0.014 0.000 1.060 229 D HN 0.957 nan 8.370 nan 0.000 0.427 230 R N -1.382 119.251 120.500 0.223 0.000 2.692 230 R HA 0.732 5.072 4.340 -0.000 0.000 0.269 230 R C -0.243 176.276 176.300 0.365 0.000 1.030 230 R CA 0.146 56.407 56.100 0.269 0.000 0.882 230 R CB 1.061 31.532 30.300 0.285 0.000 1.250 230 R HN 1.184 nan 8.270 nan 0.000 0.465 231 A N 2.528 125.461 122.820 0.188 0.000 2.555 231 A HA 0.132 4.452 4.320 -0.000 0.000 0.233 231 A C -0.230 177.276 177.584 -0.131 0.000 1.060 231 A CA 0.346 52.412 52.037 0.048 0.000 0.759 231 A CB 0.071 19.073 19.000 0.005 0.000 0.995 231 A HN 0.677 nan 8.150 nan 0.000 0.506 232 K N 1.787 121.888 120.400 -0.497 0.000 2.156 232 K HA 0.655 4.975 4.320 -0.000 0.000 0.254 232 K C -3.084 173.075 176.600 -0.736 0.000 0.950 232 K CA -1.887 53.633 56.287 -1.280 0.000 0.849 232 K CB 1.147 32.703 32.500 -1.573 0.000 1.100 232 K HN 0.294 nan 8.250 nan 0.000 0.434 233 P HA 0.048 nan 4.420 nan 0.000 0.281 233 P C -0.795 176.404 177.300 -0.169 0.000 1.286 233 P CA -0.541 62.368 63.100 -0.319 0.000 0.772 233 P CB 0.991 32.535 31.700 -0.260 0.000 0.862 234 V N 0.187 120.077 119.914 -0.039 0.000 3.156 234 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 234 V C -0.026 176.099 176.094 0.051 0.000 1.208 234 V CA -0.952 61.335 62.300 -0.022 0.000 1.063 234 V CB 1.349 33.127 31.823 -0.075 0.000 1.098 234 V HN 0.257 nan 8.190 nan 0.000 0.452 235 T N 3.577 118.107 114.554 -0.040 0.000 2.933 235 T HA 0.302 4.652 4.350 -0.000 0.000 0.263 235 T C 0.028 174.667 174.700 -0.101 0.000 0.925 235 T CA 0.312 62.340 62.100 -0.120 0.000 1.156 235 T CB -1.119 67.683 68.868 -0.111 0.000 0.916 235 T HN 0.890 nan 8.240 nan 0.000 0.601 236 Q N 1.890 121.668 119.800 -0.037 0.000 2.552 236 Q HA 0.751 5.091 4.340 -0.000 0.000 0.289 236 Q C -1.347 174.600 176.000 -0.088 0.000 1.097 236 Q CA -1.261 54.508 55.803 -0.056 0.000 0.812 236 Q CB 1.347 30.069 28.738 -0.027 0.000 1.460 236 Q HN 0.288 nan 8.270 nan 0.000 0.452 237 I N 1.015 121.524 120.570 -0.101 0.000 2.406 237 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 237 I C -1.066 174.985 176.117 -0.110 0.000 0.999 237 I CA -0.628 60.601 61.300 -0.119 0.000 1.124 237 I CB 2.155 40.074 38.000 -0.136 0.000 1.289 237 I HN 0.448 nan 8.210 nan 0.000 0.441 238 V N 5.174 125.019 119.914 -0.116 0.000 2.448 238 V HA 0.664 4.784 4.120 -0.000 0.000 0.295 238 V C -0.087 175.933 176.094 -0.123 0.000 1.025 238 V CA -0.335 61.897 62.300 -0.114 0.000 0.859 238 V CB 1.508 33.259 31.823 -0.119 0.000 0.988 238 V HN 0.804 nan 8.190 nan 0.000 0.431 239 S N 2.369 118.000 115.700 -0.115 0.000 2.671 239 S HA 0.967 5.437 4.470 -0.000 0.000 0.299 239 S C -0.441 174.098 174.600 -0.102 0.000 1.116 239 S CA -0.510 57.617 58.200 -0.122 0.000 0.912 239 S CB 2.132 65.254 63.200 -0.131 0.000 1.130 239 S HN 1.183 nan 8.310 nan 0.000 0.501 240 A N 1.668 124.425 122.820 -0.105 0.000 2.465 240 A HA 0.657 4.977 4.320 -0.000 0.000 0.292 240 A C -0.847 176.699 177.584 -0.063 0.000 1.041 240 A CA -0.818 51.169 52.037 -0.084 0.000 0.718 240 A CB 1.010 19.948 19.000 -0.105 0.000 1.266 240 A HN 0.806 nan 8.150 nan 0.000 0.403 241 E N 1.127 121.298 120.200 -0.050 0.000 2.299 241 E HA 0.875 5.225 4.350 -0.000 0.000 0.260 241 E C -0.488 176.072 176.600 -0.066 0.000 0.944 241 E CA -1.019 55.321 56.400 -0.100 0.000 0.815 241 E CB 2.323 31.928 29.700 -0.159 0.000 1.252 241 E HN 1.568 nan 8.360 nan 0.000 0.418 242 A N 1.309 124.063 122.820 -0.109 0.000 2.522 242 A HA 0.289 4.609 4.320 -0.000 0.000 0.290 242 A C -1.885 175.787 177.584 0.147 0.000 1.047 242 A CA -0.859 51.227 52.037 0.082 0.000 0.935 242 A CB -0.127 18.994 19.000 0.201 0.000 1.451 242 A HN 0.599 nan 8.150 nan 0.000 0.398 243 W N 1.858 123.230 121.300 0.120 0.000 2.193 243 W HA 0.414 5.074 4.660 -0.000 0.000 0.338 243 W C 1.223 177.695 176.519 -0.078 0.000 1.310 243 W CA 1.581 58.976 57.345 0.084 0.000 1.243 243 W CB 0.855 30.334 29.460 0.032 0.000 1.165 243 W HN 0.967 nan 8.180 nan 0.000 0.566 244 G N 2.143 110.978 108.800 0.057 0.000 2.569 244 G HA2 0.534 4.494 3.960 -0.000 0.000 0.249 244 G HA3 0.534 4.494 3.960 -0.000 0.000 0.249 244 G C -0.741 173.807 174.900 -0.587 0.000 1.216 244 G CA -0.955 43.647 45.100 -0.830 0.000 0.845 244 G HN 0.587 nan 8.290 nan 0.000 0.568 245 R N 0.197 120.191 120.500 -0.842 0.000 2.686 245 R HA 0.751 5.091 4.340 -0.000 0.000 0.283 245 R C 0.066 176.181 176.300 -0.308 0.000 0.978 245 R CA -0.670 55.207 56.100 -0.372 0.000 0.897 245 R CB 1.546 31.739 30.300 -0.177 0.000 1.192 245 R HN 0.608 nan 8.270 nan 0.000 0.457 246 A N 1.897 124.618 122.820 -0.164 0.000 2.372 246 A HA 0.559 4.879 4.320 -0.000 0.000 0.271 246 A C 0.524 178.089 177.584 -0.032 0.000 1.470 246 A CA 0.726 52.708 52.037 -0.092 0.000 0.827 246 A CB -0.936 18.025 19.000 -0.065 0.000 1.405 246 A HN 1.364 nan 8.150 nan 0.000 0.536 247 D N 0.000 120.397 120.400 -0.005 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.011 54.000 0.018 0.000 0.868 247 D CB 0.000 40.808 40.800 0.013 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683