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 3b3q_1_E DATA FIRST_RESID 73 DATA SEQUENCE HSAFAADPGH XXTTYIFSKG GGQITYKWPP NDRPSTRADR LAIGFSTVQK DATA SEQUENCE EAVLVRVDSS SGLGDYLELH IHQGKIGVKF NVGTDDIAIE ESNAIINDGK DATA SEQUENCE YHVVRFTRSG GNATLQVDSW PVIERYPAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGR QLTIFNSQAT IIIGGKEQGQ PFQGQLSGLY YNGLKVLNMA DATA SEQUENCE AENDANIAIV GNVRLVGEV 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 73 H HA 0.000 nan 4.556 nan 0.000 0.296 73 H C 0.000 175.371 175.328 0.072 0.000 0.993 73 H CA 0.000 56.079 56.048 0.051 0.000 1.023 73 H CB 0.000 29.785 29.762 0.039 0.000 1.292 74 S N 0.009 115.839 115.700 0.216 0.000 2.532 74 S HA 0.973 5.443 4.470 -0.000 0.000 0.301 74 S C 0.010 174.743 174.600 0.222 0.000 1.083 74 S CA -0.493 57.843 58.200 0.228 0.000 1.025 74 S CB 3.146 66.522 63.200 0.294 0.000 1.056 74 S HN 0.506 nan 8.310 nan 0.000 0.494 75 A N 1.574 124.461 122.820 0.112 0.000 2.422 75 A HA 0.692 5.012 4.320 -0.000 0.000 0.302 75 A C 0.086 177.430 177.584 -0.400 0.000 1.041 75 A CA -0.809 51.210 52.037 -0.030 0.000 0.708 75 A CB 0.630 19.619 19.000 -0.018 0.000 1.257 75 A HN 0.919 nan 8.150 nan 0.000 0.414 76 F N 2.491 122.009 119.950 -0.720 0.000 2.147 76 F HA -0.227 4.299 4.527 -0.000 0.000 0.301 76 F C 2.190 177.732 175.800 -0.430 0.000 1.084 76 F CA 2.684 60.179 58.000 -0.841 0.000 1.268 76 F CB -0.245 38.523 39.000 -0.387 0.000 1.009 76 F HN 0.608 nan 8.300 nan 0.000 0.486 77 A N 0.214 122.864 122.820 -0.283 0.000 2.014 77 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 77 A C 1.603 179.043 177.584 -0.241 0.000 1.163 77 A CA 0.614 52.486 52.037 -0.275 0.000 0.652 77 A CB -1.416 17.511 19.000 -0.122 0.000 0.808 77 A HN 0.405 nan 8.150 nan 0.000 0.449 78 A N 0.613 123.318 122.820 -0.192 0.000 2.445 78 A HA 0.324 4.644 4.320 -0.000 0.000 0.242 78 A C 0.173 177.678 177.584 -0.131 0.000 1.075 78 A CA -0.223 51.742 52.037 -0.120 0.000 0.777 78 A CB -0.026 18.940 19.000 -0.057 0.000 1.013 78 A HN 0.414 nan 8.150 nan 0.000 0.493 79 D N 2.185 122.547 120.400 -0.063 0.000 2.531 79 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 79 D C -1.342 174.984 176.300 0.043 0.000 1.144 79 D CA -0.665 53.332 54.000 -0.005 0.000 0.869 79 D CB 0.915 41.748 40.800 0.055 0.000 1.160 79 D HN 0.284 nan 8.370 nan 0.000 0.484 80 P HA 0.139 nan 4.420 nan 0.000 0.249 80 P C 0.553 177.970 177.300 0.194 0.000 1.229 80 P CA -0.154 63.029 63.100 0.139 0.000 0.788 80 P CB 0.338 32.134 31.700 0.160 0.000 1.072 81 G N -0.871 108.067 108.800 0.230 0.000 2.547 81 G HA2 0.348 4.308 3.960 -0.000 0.000 0.291 81 G HA3 0.348 4.308 3.960 -0.000 0.000 0.291 81 G C -0.524 174.507 174.900 0.218 0.000 1.211 81 G CA 0.006 45.252 45.100 0.243 0.000 0.950 81 G HN 0.369 nan 8.290 nan 0.000 0.504 86 T N 3.161 117.692 114.554 -0.037 0.000 2.767 86 T HA 0.610 4.960 4.350 -0.000 0.000 0.284 86 T C -1.125 173.534 174.700 -0.069 0.000 0.973 86 T CA -0.195 61.948 62.100 0.073 0.000 0.996 86 T CB 0.470 69.369 68.868 0.052 0.000 0.927 86 T HN 0.348 nan 8.240 nan 0.000 0.456 87 Y N 2.623 123.012 120.300 0.149 0.000 2.352 87 Y HA 0.482 5.031 4.550 -0.000 0.000 0.339 87 Y C 0.198 176.168 175.900 0.117 0.000 0.992 87 Y CA -1.513 56.634 58.100 0.077 0.000 1.100 87 Y CB 1.090 39.591 38.460 0.069 0.000 1.192 87 Y HN 0.418 nan 8.280 nan 0.000 0.458 88 I N 4.613 125.220 120.570 0.062 0.000 2.297 88 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 88 I C -0.891 175.188 176.117 -0.064 0.000 1.033 88 I CA -0.715 60.628 61.300 0.071 0.000 1.253 88 I CB -0.148 37.859 38.000 0.011 0.000 1.396 88 I HN 0.477 nan 8.210 nan 0.000 0.476 89 F N 4.442 124.465 119.950 0.121 0.000 2.309 89 F HA 0.307 4.834 4.527 -0.000 0.000 0.366 89 F C 1.063 176.832 175.800 -0.051 0.000 1.104 89 F CA 0.011 58.048 58.000 0.063 0.000 1.179 89 F CB 0.713 39.786 39.000 0.122 0.000 1.437 89 F HN 0.368 nan 8.300 nan 0.000 0.528 90 S N 1.818 117.561 115.700 0.071 0.000 2.719 90 S HA 0.371 4.841 4.470 -0.000 0.000 0.285 90 S C -0.182 174.437 174.600 0.033 0.000 1.137 90 S CA -1.183 57.035 58.200 0.029 0.000 1.012 90 S CB 0.789 63.995 63.200 0.010 0.000 1.134 90 S HN 0.571 nan 8.310 nan 0.000 0.544 91 K N -0.078 120.332 120.400 0.015 0.000 2.518 91 K HA 0.327 4.647 4.320 -0.000 0.000 0.276 91 K C 0.952 177.567 176.600 0.026 0.000 0.974 91 K CA 0.473 56.769 56.287 0.016 0.000 0.986 91 K CB -0.440 32.065 32.500 0.009 0.000 0.901 91 K HN 0.879 nan 8.250 nan 0.000 0.497 92 G N 0.882 109.699 108.800 0.029 0.000 2.213 92 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.236 92 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.236 92 G C 0.617 175.548 174.900 0.052 0.000 0.991 92 G CA -0.048 45.072 45.100 0.033 0.000 0.629 92 G HN 1.750 nan 8.290 nan 0.000 0.517 93 G N -1.362 107.483 108.800 0.074 0.000 2.730 93 G HA2 0.558 4.517 3.960 -0.000 0.000 0.686 93 G HA3 0.558 4.517 3.960 -0.000 0.000 0.686 93 G C 0.444 175.441 174.900 0.162 0.000 1.343 93 G CA 0.705 45.878 45.100 0.121 0.000 0.826 93 G HN 2.363 nan 8.290 nan 0.000 0.582 94 G N -0.959 108.011 108.800 0.283 0.000 2.695 94 G HA2 0.865 4.825 3.960 -0.000 0.000 0.290 94 G HA3 0.865 4.825 3.960 -0.000 0.000 0.290 94 G C -1.005 174.133 174.900 0.397 0.000 1.410 94 G CA 0.496 45.785 45.100 0.316 0.000 0.844 94 G HN 1.255 nan 8.290 nan 0.000 0.478 95 Q N -0.042 119.945 119.800 0.311 0.000 2.313 95 Q HA 0.501 4.841 4.340 -0.000 0.000 0.255 95 Q C -1.690 174.415 176.000 0.175 0.000 0.944 95 Q CA -0.548 55.404 55.803 0.248 0.000 0.881 95 Q CB 1.759 30.574 28.738 0.127 0.000 1.375 95 Q HN 0.553 nan 8.270 nan 0.000 0.422 96 I N 2.362 123.039 120.570 0.177 0.000 2.404 96 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 96 I C -0.315 175.815 176.117 0.021 0.000 0.992 96 I CA -0.751 60.582 61.300 0.056 0.000 1.149 96 I CB 2.252 40.249 38.000 -0.005 0.000 1.315 96 I HN 0.486 nan 8.210 nan 0.000 0.446 97 T N 5.407 119.959 114.554 -0.004 0.000 2.881 97 T HA 0.347 4.697 4.350 -0.000 0.000 0.291 97 T C -1.267 173.409 174.700 -0.040 0.000 0.990 97 T CA -0.342 61.747 62.100 -0.019 0.000 0.976 97 T CB 0.493 69.347 68.868 -0.023 0.000 0.970 97 T HN 0.360 nan 8.240 nan 0.000 0.438 98 Y N 4.131 124.323 120.300 -0.180 0.000 2.323 98 Y HA 0.649 5.199 4.550 -0.000 0.000 0.331 98 Y C -0.106 175.609 175.900 -0.308 0.000 1.092 98 Y CA -0.636 57.295 58.100 -0.281 0.000 1.150 98 Y CB 0.869 39.085 38.460 -0.407 0.000 1.200 98 Y HN 0.510 nan 8.280 nan 0.000 0.472 99 K N 6.519 126.359 120.400 -0.934 0.000 2.471 99 K HA 0.248 4.568 4.320 -0.000 0.000 0.252 99 K C -1.454 174.755 176.600 -0.652 0.000 0.938 99 K CA -0.585 55.384 56.287 -0.530 0.000 0.796 99 K CB 0.883 33.233 32.500 -0.249 0.000 1.161 99 K HN 0.656 nan 8.250 nan 0.000 0.425 100 W N 4.846 126.039 121.300 -0.178 0.000 2.202 100 W HA 0.177 4.837 4.660 -0.000 0.000 0.332 100 W C -1.937 174.538 176.519 -0.074 0.000 1.263 100 W CA -1.776 55.536 57.345 -0.054 0.000 1.223 100 W CB 0.709 30.209 29.460 0.068 0.000 1.128 100 W HN 0.440 nan 8.180 nan 0.000 0.573 101 P HA 0.016 nan 4.420 nan 0.000 0.265 101 P C -1.984 175.377 177.300 0.101 0.000 1.193 101 P CA -0.734 62.421 63.100 0.091 0.000 0.765 101 P CB 0.373 32.119 31.700 0.076 0.000 0.823 102 P HA -0.151 nan 4.420 nan 0.000 0.222 102 P C 0.901 178.222 177.300 0.034 0.000 1.142 102 P CA 1.385 64.513 63.100 0.046 0.000 0.788 102 P CB -0.237 31.481 31.700 0.030 0.000 0.767 103 N N -1.748 116.973 118.700 0.036 0.000 2.280 103 N HA 0.002 4.742 4.740 -0.000 0.000 0.192 103 N C 0.069 175.592 175.510 0.023 0.000 1.109 103 N CA 0.372 53.437 53.050 0.024 0.000 0.855 103 N CB 0.002 38.502 38.487 0.022 0.000 0.974 103 N HN -0.020 nan 8.380 nan 0.000 0.482 104 D N 0.477 120.901 120.400 0.039 0.000 3.118 104 D HA 0.159 4.798 4.640 -0.000 0.000 0.352 104 D C -0.824 175.462 176.300 -0.023 0.000 1.498 104 D CA -0.332 53.687 54.000 0.031 0.000 0.759 104 D CB 0.281 41.133 40.800 0.086 0.000 1.251 104 D HN 0.044 nan 8.370 nan 0.000 0.504 105 R N 1.721 122.168 120.500 -0.088 0.000 2.248 105 R HA 0.340 4.680 4.340 -0.000 0.000 0.328 105 R C -2.191 173.870 176.300 -0.399 0.000 1.067 105 R CA -1.270 54.663 56.100 -0.279 0.000 0.924 105 R CB 0.745 30.962 30.300 -0.138 0.000 1.013 105 R HN 0.161 nan 8.270 nan 0.000 0.454 106 P HA 0.105 nan 4.420 nan 0.000 0.279 106 P C -0.801 176.246 177.300 -0.421 0.000 1.239 106 P CA -0.330 62.476 63.100 -0.491 0.000 0.789 106 P CB 1.394 32.756 31.700 -0.563 0.000 0.933 107 S N 1.112 116.659 115.700 -0.254 0.000 2.549 107 S HA 0.710 5.180 4.470 -0.000 0.000 0.297 107 S C -0.039 174.470 174.600 -0.152 0.000 1.115 107 S CA -0.397 57.699 58.200 -0.174 0.000 1.059 107 S CB 1.193 64.345 63.200 -0.080 0.000 1.046 107 S HN 0.654 nan 8.310 nan 0.000 0.506 108 T N -1.041 113.452 114.554 -0.102 0.000 2.933 108 T HA 0.467 4.816 4.350 -0.000 0.000 0.305 108 T C 0.478 175.165 174.700 -0.022 0.000 1.092 108 T CA -1.183 60.862 62.100 -0.090 0.000 1.008 108 T CB 1.528 70.307 68.868 -0.149 0.000 1.102 108 T HN 0.576 nan 8.240 nan 0.000 0.469 109 R N 1.336 121.811 120.500 -0.042 0.000 2.200 109 R HA 0.610 4.950 4.340 -0.000 0.000 0.208 109 R C 0.792 177.058 176.300 -0.055 0.000 1.033 109 R CA 0.320 56.402 56.100 -0.031 0.000 1.000 109 R CB 0.076 30.355 30.300 -0.035 0.000 0.906 109 R HN 0.731 nan 8.270 nan 0.000 0.462 110 A N 0.677 123.442 122.820 -0.092 0.000 2.498 110 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 110 A C -1.704 175.771 177.584 -0.182 0.000 1.075 110 A CA -0.961 50.990 52.037 -0.143 0.000 0.714 110 A CB 1.561 20.464 19.000 -0.162 0.000 1.299 110 A HN 0.117 nan 8.150 nan 0.000 0.407 111 D N 0.891 121.157 120.400 -0.223 0.000 2.671 111 D HA 0.588 5.228 4.640 -0.000 0.000 0.232 111 D C -0.909 175.174 176.300 -0.362 0.000 1.114 111 D CA -0.440 53.418 54.000 -0.237 0.000 0.858 111 D CB 1.773 42.594 40.800 0.035 0.000 1.544 111 D HN 0.346 nan 8.370 nan 0.000 0.471 112 R N 1.585 121.848 120.500 -0.396 0.000 2.507 112 R HA 0.379 4.719 4.340 -0.000 0.000 0.298 112 R C -1.181 175.108 176.300 -0.019 0.000 1.087 112 R CA -0.866 54.885 56.100 -0.582 0.000 0.917 112 R CB 1.304 31.059 30.300 -0.907 0.000 1.173 112 R HN 0.299 nan 8.270 nan 0.000 0.472 113 L N 1.943 123.360 121.223 0.323 0.000 2.313 113 L HA 0.823 5.163 4.340 -0.000 0.000 0.283 113 L C -0.934 176.330 176.870 0.657 0.000 1.013 113 L CA -0.737 54.457 54.840 0.590 0.000 0.816 113 L CB 1.822 44.226 42.059 0.576 0.000 1.236 113 L HN 0.711 nan 8.230 nan 0.000 0.419 114 A N 5.600 128.757 122.820 0.561 0.000 2.359 114 A HA 0.770 5.090 4.320 -0.000 0.000 0.303 114 A C -1.435 176.291 177.584 0.237 0.000 1.066 114 A CA -0.399 51.819 52.037 0.301 0.000 0.730 114 A CB 1.054 20.118 19.000 0.107 0.000 1.211 114 A HN 0.734 nan 8.150 nan 0.000 0.439 115 I N 1.909 122.577 120.570 0.163 0.000 2.499 115 I HA 0.694 4.864 4.170 -0.000 0.000 0.288 115 I C 0.210 176.436 176.117 0.181 0.000 1.048 115 I CA -0.032 61.367 61.300 0.165 0.000 1.062 115 I CB 2.012 40.075 38.000 0.105 0.000 1.238 115 I HN 0.685 nan 8.210 nan 0.000 0.426 116 G N 7.155 116.074 108.800 0.199 0.000 2.335 116 G HA2 0.622 4.582 3.960 -0.000 0.000 0.316 116 G HA3 0.622 4.582 3.960 -0.000 0.000 0.316 116 G C -1.157 173.945 174.900 0.337 0.000 1.129 116 G CA -0.399 44.779 45.100 0.130 0.000 0.899 116 G HN 0.674 nan 8.290 nan 0.000 0.448 117 F N 0.476 120.457 119.950 0.051 0.000 2.745 117 F HA 0.848 5.375 4.527 -0.000 0.000 0.316 117 F C -0.511 175.449 175.800 0.267 0.000 1.155 117 F CA -1.387 56.735 58.000 0.202 0.000 0.937 117 F CB 1.744 40.782 39.000 0.063 0.000 1.361 117 F HN 0.622 nan 8.300 nan 0.000 0.472 118 S N 0.278 116.288 115.700 0.517 0.000 2.543 118 S HA 0.770 5.240 4.470 -0.000 0.000 0.271 118 S C -1.093 173.820 174.600 0.521 0.000 1.148 118 S CA -0.426 58.001 58.200 0.378 0.000 0.914 118 S CB 1.468 64.809 63.200 0.235 0.000 1.096 118 S HN 1.224 nan 8.310 nan 0.000 0.471 119 T N -0.027 114.800 114.554 0.455 0.000 2.749 119 T HA 0.537 4.887 4.350 -0.000 0.000 0.310 119 T C -0.169 174.674 174.700 0.239 0.000 1.496 119 T CA 0.071 62.365 62.100 0.324 0.000 1.006 119 T CB 1.274 70.397 68.868 0.424 0.000 1.457 119 T HN 1.523 nan 8.240 nan 0.000 0.497 120 V N -0.291 119.708 119.914 0.142 0.000 3.502 120 V HA 0.468 4.588 4.120 -0.000 0.000 0.288 120 V C 0.814 176.961 176.094 0.089 0.000 1.461 120 V CA -0.130 62.238 62.300 0.114 0.000 1.029 120 V CB -0.368 31.501 31.823 0.077 0.000 0.843 120 V HN 0.778 nan 8.190 nan 0.000 0.438 121 Q N 0.990 120.839 119.800 0.082 0.000 2.428 121 Q HA 0.121 4.461 4.340 -0.000 0.000 0.276 121 Q C 0.754 176.792 176.000 0.064 0.000 1.059 121 Q CA 0.555 56.392 55.803 0.058 0.000 0.923 121 Q CB 0.995 29.765 28.738 0.054 0.000 1.283 121 Q HN 0.401 nan 8.270 nan 0.000 0.447 122 K N 0.665 121.085 120.400 0.034 0.000 2.211 122 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 122 K C -0.257 176.344 176.600 0.002 0.000 1.052 122 K CA 0.794 57.086 56.287 0.010 0.000 0.973 122 K CB 0.633 33.124 32.500 -0.016 0.000 0.766 122 K HN 0.444 nan 8.250 nan 0.000 0.466 123 E N -0.172 120.042 120.200 0.023 0.000 2.278 123 E HA 0.537 4.887 4.350 -0.000 0.000 0.272 123 E C -1.412 175.226 176.600 0.064 0.000 0.890 123 E CA -0.573 55.851 56.400 0.040 0.000 0.770 123 E CB 2.174 31.890 29.700 0.026 0.000 1.212 123 E HN 0.114 nan 8.360 nan 0.000 0.415 124 A N 1.497 124.368 122.820 0.085 0.000 2.601 124 A HA 0.613 4.932 4.320 -0.000 0.000 0.291 124 A C -1.524 176.107 177.584 0.080 0.000 1.075 124 A CA -0.603 51.495 52.037 0.101 0.000 0.671 124 A CB 1.598 20.714 19.000 0.194 0.000 1.277 124 A HN 0.221 nan 8.150 nan 0.000 0.417 125 V N 2.756 122.703 119.914 0.054 0.000 2.350 125 V HA 0.298 4.418 4.120 -0.000 0.000 0.285 125 V C 0.760 176.797 176.094 -0.096 0.000 1.014 125 V CA -0.358 61.954 62.300 0.020 0.000 0.831 125 V CB 1.082 32.922 31.823 0.029 0.000 1.000 125 V HN 0.835 nan 8.190 nan 0.000 0.433 126 L N 4.453 125.536 121.223 -0.232 0.000 2.071 126 L HA 0.255 4.595 4.340 -0.000 0.000 0.201 126 L C 0.331 176.999 176.870 -0.337 0.000 1.076 126 L CA 1.255 55.814 54.840 -0.468 0.000 0.755 126 L CB -0.091 41.568 42.059 -0.665 0.000 0.915 126 L HN 0.416 nan 8.230 nan 0.000 0.445 127 V N -0.674 119.098 119.914 -0.236 0.000 3.007 127 V HA 0.516 4.636 4.120 -0.000 0.000 0.311 127 V C -0.605 175.428 176.094 -0.102 0.000 1.120 127 V CA -0.809 61.389 62.300 -0.170 0.000 0.980 127 V CB 2.781 34.501 31.823 -0.172 0.000 1.033 127 V HN 0.232 nan 8.190 nan 0.000 0.429 128 R N 1.518 121.981 120.500 -0.060 0.000 2.510 128 R HA 0.700 5.040 4.340 -0.000 0.000 0.287 128 R C -2.127 174.193 176.300 0.034 0.000 1.084 128 R CA -0.356 55.753 56.100 0.015 0.000 0.934 128 R CB 2.216 32.544 30.300 0.047 0.000 1.201 128 R HN 0.596 nan 8.270 nan 0.000 0.431 129 V N 3.895 123.860 119.914 0.084 0.000 2.370 129 V HA 0.379 4.498 4.120 -0.000 0.000 0.279 129 V C -0.262 176.043 176.094 0.351 0.000 1.029 129 V CA -0.583 61.804 62.300 0.144 0.000 0.870 129 V CB 1.520 33.345 31.823 0.003 0.000 0.984 129 V HN 0.693 nan 8.190 nan 0.000 0.451 130 D N 2.382 122.958 120.400 0.293 0.000 2.362 130 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 130 D C 0.091 176.565 176.300 0.291 0.000 1.050 130 D CA -0.063 54.120 54.000 0.306 0.000 0.839 130 D CB 2.401 43.309 40.800 0.179 0.000 1.283 130 D HN 0.657 nan 8.370 nan 0.000 0.477 131 S N 0.940 116.844 115.700 0.340 0.000 2.608 131 S HA 0.248 4.718 4.470 -0.000 0.000 0.261 131 S C 0.785 175.473 174.600 0.147 0.000 1.314 131 S CA -0.641 57.712 58.200 0.255 0.000 0.992 131 S CB 0.908 64.277 63.200 0.282 0.000 0.935 131 S HN 0.322 nan 8.310 nan 0.000 0.564 132 S N 1.067 116.827 115.700 0.100 0.000 2.614 132 S HA 0.138 4.608 4.470 -0.000 0.000 0.251 132 S C 0.585 175.225 174.600 0.067 0.000 1.388 132 S CA -0.319 57.924 58.200 0.071 0.000 0.973 132 S CB -0.146 63.082 63.200 0.048 0.000 0.926 132 S HN 0.791 nan 8.310 nan 0.000 0.580 133 S N 0.498 116.227 115.700 0.049 0.000 2.576 133 S HA 0.453 4.923 4.470 -0.000 0.000 0.276 133 S C 1.372 175.994 174.600 0.035 0.000 1.339 133 S CA 0.047 58.270 58.200 0.038 0.000 1.039 133 S CB 0.593 63.809 63.200 0.028 0.000 0.902 133 S HN 1.270 nan 8.310 nan 0.000 0.516 134 G N 0.765 109.583 108.800 0.030 0.000 2.155 134 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 134 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 134 G C -0.259 174.662 174.900 0.035 0.000 0.983 134 G CA 0.143 45.259 45.100 0.026 0.000 0.676 134 G HN 0.558 nan 8.290 nan 0.000 0.528 135 L N -0.707 120.545 121.223 0.049 0.000 2.386 135 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 135 L C 1.292 178.209 176.870 0.078 0.000 0.993 135 L CA -0.309 54.569 54.840 0.064 0.000 0.819 135 L CB 2.105 44.214 42.059 0.083 0.000 1.294 135 L HN 0.067 nan 8.230 nan 0.000 0.414 136 G N 0.064 108.908 108.800 0.075 0.000 3.141 136 G HA2 0.022 3.982 3.960 -0.000 0.000 0.218 136 G HA3 0.022 3.982 3.960 -0.000 0.000 0.218 136 G C -0.015 174.975 174.900 0.149 0.000 1.170 136 G CA -0.230 44.926 45.100 0.093 0.000 0.769 136 G HN 0.511 nan 8.290 nan 0.000 0.546 137 D N 0.511 120.981 120.400 0.115 0.000 2.383 137 D HA 0.445 5.085 4.640 -0.000 0.000 0.252 137 D C -0.182 176.165 176.300 0.079 0.000 1.166 137 D CA 0.323 54.316 54.000 -0.011 0.000 0.879 137 D CB 0.639 41.442 40.800 0.006 0.000 1.164 137 D HN 0.505 nan 8.370 nan 0.000 0.462 138 Y N 0.279 120.387 120.300 -0.320 0.000 2.689 138 Y HA 0.617 5.166 4.550 -0.000 0.000 0.333 138 Y C -2.279 173.516 175.900 -0.175 0.000 1.208 138 Y CA -1.574 56.465 58.100 -0.101 0.000 1.055 138 Y CB 0.978 39.444 38.460 0.010 0.000 1.304 138 Y HN 0.198 nan 8.280 nan 0.000 0.455 139 L N 2.114 123.336 121.223 -0.001 0.000 2.438 139 L HA 0.640 4.980 4.340 -0.000 0.000 0.270 139 L C -1.518 175.382 176.870 0.051 0.000 0.972 139 L CA -0.575 54.195 54.840 -0.117 0.000 0.831 139 L CB 2.180 44.266 42.059 0.046 0.000 1.273 139 L HN 0.884 nan 8.230 nan 0.000 0.405 140 E N 4.167 124.361 120.200 -0.011 0.000 2.218 140 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 140 E C -1.879 174.577 176.600 -0.240 0.000 0.879 140 E CA -0.814 55.604 56.400 0.031 0.000 0.762 140 E CB 1.817 31.690 29.700 0.288 0.000 1.166 140 E HN 0.724 nan 8.360 nan 0.000 0.415 141 L N 6.612 127.682 121.223 -0.255 0.000 2.282 141 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 141 L C -1.005 175.692 176.870 -0.288 0.000 1.033 141 L CA -0.025 54.591 54.840 -0.374 0.000 0.807 141 L CB 0.735 42.627 42.059 -0.279 0.000 1.209 141 L HN 0.627 nan 8.230 nan 0.000 0.423 142 H N 3.697 122.688 119.070 -0.132 0.000 3.017 142 H HA 0.525 5.080 4.556 -0.000 0.000 0.346 142 H C -1.377 173.904 175.328 -0.077 0.000 1.286 142 H CA -1.187 54.796 56.048 -0.108 0.000 1.120 142 H CB 1.209 30.941 29.762 -0.051 0.000 1.860 142 H HN 0.493 nan 8.280 nan 0.000 0.542 143 I N 1.466 122.128 120.570 0.153 0.000 2.377 143 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 143 I C -0.790 175.439 176.117 0.186 0.000 0.987 143 I CA -0.424 60.955 61.300 0.132 0.000 1.185 143 I CB 1.495 39.533 38.000 0.063 0.000 1.341 143 I HN 0.615 nan 8.210 nan 0.000 0.455 144 H N 5.633 124.749 119.070 0.076 0.000 3.108 144 H HA 0.267 4.822 4.556 -0.000 0.000 0.329 144 H C -0.844 174.508 175.328 0.040 0.000 0.978 144 H CA -0.295 55.771 56.048 0.030 0.000 1.413 144 H CB 0.989 30.744 29.762 -0.012 0.000 1.670 144 H HN 0.634 nan 8.280 nan 0.000 0.512 145 Q N 3.775 123.356 119.800 -0.365 0.000 2.493 145 Q HA -0.202 4.138 4.340 -0.000 0.000 0.278 145 Q C 1.019 176.983 176.000 -0.060 0.000 1.216 145 Q CA 1.001 56.653 55.803 -0.253 0.000 0.875 145 Q CB -1.571 26.978 28.738 -0.315 0.000 1.262 145 Q HN 1.320 nan 8.270 nan 0.000 0.468 146 G N -0.363 108.435 108.800 -0.003 0.000 2.189 146 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 146 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 146 G C 0.007 174.959 174.900 0.087 0.000 0.975 146 G CA 0.833 45.967 45.100 0.056 0.000 0.644 146 G HN 0.277 nan 8.290 nan 0.000 0.537 147 K N -0.043 120.411 120.400 0.090 0.000 2.235 147 K HA 0.602 4.922 4.320 -0.000 0.000 0.266 147 K C -0.166 176.507 176.600 0.122 0.000 0.980 147 K CA -1.004 55.353 56.287 0.118 0.000 0.849 147 K CB 2.140 34.715 32.500 0.124 0.000 1.098 147 K HN 0.149 nan 8.250 nan 0.000 0.445 148 I N 1.751 122.377 120.570 0.094 0.000 2.575 148 I HA 0.271 4.440 4.170 -0.000 0.000 0.285 148 I C 0.250 176.392 176.117 0.042 0.000 1.085 148 I CA 0.934 62.260 61.300 0.043 0.000 1.403 148 I CB 0.858 38.865 38.000 0.011 0.000 1.409 148 I HN 0.752 nan 8.210 nan 0.000 0.557 149 G N 5.203 113.988 108.800 -0.026 0.000 2.623 149 G HA2 0.620 4.579 3.960 -0.000 0.000 0.290 149 G HA3 0.620 4.579 3.960 -0.000 0.000 0.290 149 G C -2.046 172.641 174.900 -0.354 0.000 1.437 149 G CA -0.530 44.527 45.100 -0.071 0.000 0.798 149 G HN 0.532 nan 8.290 nan 0.000 0.488 150 V N 0.052 119.804 119.914 -0.270 0.000 2.914 150 V HA 0.796 4.915 4.120 -0.000 0.000 0.314 150 V C -0.408 175.559 176.094 -0.211 0.000 1.084 150 V CA -0.874 61.189 62.300 -0.394 0.000 0.963 150 V CB 2.248 33.809 31.823 -0.438 0.000 1.025 150 V HN 0.809 nan 8.190 nan 0.000 0.432 151 K N 3.302 123.589 120.400 -0.188 0.000 2.581 151 K HA 0.642 4.961 4.320 -0.000 0.000 0.249 151 K C -1.790 174.676 176.600 -0.223 0.000 0.966 151 K CA -0.420 55.806 56.287 -0.102 0.000 0.811 151 K CB 1.780 34.362 32.500 0.137 0.000 1.223 151 K HN 0.597 nan 8.250 nan 0.000 0.438 152 F N 0.544 120.227 119.950 -0.445 0.000 2.650 152 F HA 0.607 5.134 4.527 -0.000 0.000 0.320 152 F C -1.245 174.168 175.800 -0.644 0.000 1.091 152 F CA -0.998 56.533 58.000 -0.781 0.000 0.962 152 F CB 1.581 40.262 39.000 -0.532 0.000 1.363 152 F HN 0.300 nan 8.300 nan 0.000 0.482 153 N N 0.919 119.276 118.700 -0.572 0.000 2.478 153 N HA 0.384 5.124 4.740 -0.000 0.000 0.291 153 N C -0.680 174.693 175.510 -0.230 0.000 1.090 153 N CA -0.404 52.471 53.050 -0.291 0.000 0.911 153 N CB 2.572 40.998 38.487 -0.102 0.000 1.546 153 N HN 0.855 nan 8.380 nan 0.000 0.500 154 V N 0.815 120.671 119.914 -0.096 0.000 3.528 154 V HA 0.616 4.736 4.120 -0.000 0.000 0.294 154 V C 0.982 177.062 176.094 -0.024 0.000 1.404 154 V CA 0.933 63.178 62.300 -0.092 0.000 1.065 154 V CB 0.270 32.081 31.823 -0.021 0.000 0.904 154 V HN 0.798 nan 8.190 nan 0.000 0.435 155 G N 0.294 109.082 108.800 -0.019 0.000 4.386 155 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.185 155 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.185 155 G C 0.725 175.624 174.900 -0.003 0.000 1.725 155 G CA 0.486 45.587 45.100 0.001 0.000 0.941 155 G HN 0.259 nan 8.290 nan 0.000 0.315 156 T N 1.912 116.461 114.554 -0.007 0.000 2.472 156 T HA 0.280 4.630 4.350 -0.000 0.000 0.249 156 T C 0.661 175.348 174.700 -0.022 0.000 1.205 156 T CA 2.202 64.295 62.100 -0.012 0.000 1.268 156 T CB -0.532 68.329 68.868 -0.011 0.000 0.872 156 T HN 0.849 nan 8.240 nan 0.000 0.393 157 D N -0.578 119.796 120.400 -0.045 0.000 2.626 157 D HA 0.325 4.964 4.640 -0.000 0.000 0.278 157 D C -1.695 174.540 176.300 -0.109 0.000 1.211 157 D CA -0.868 53.099 54.000 -0.055 0.000 0.903 157 D CB 0.138 40.910 40.800 -0.048 0.000 1.408 157 D HN -0.058 nan 8.370 nan 0.000 0.454 158 D N -0.201 120.142 120.400 -0.095 0.000 2.458 158 D HA 0.244 4.884 4.640 -0.000 0.000 0.243 158 D C -0.071 176.065 176.300 -0.273 0.000 1.146 158 D CA 0.482 54.388 54.000 -0.157 0.000 0.877 158 D CB 0.584 41.355 40.800 -0.048 0.000 1.176 158 D HN 0.287 nan 8.370 nan 0.000 0.461 159 I N 1.177 121.427 120.570 -0.535 0.000 2.474 159 I HA 0.515 4.685 4.170 -0.000 0.000 0.294 159 I C -0.018 175.768 176.117 -0.552 0.000 1.005 159 I CA -0.916 60.020 61.300 -0.607 0.000 1.113 159 I CB 1.936 39.368 38.000 -0.947 0.000 1.289 159 I HN 0.255 nan 8.210 nan 0.000 0.436 160 A N 7.098 129.757 122.820 -0.269 0.000 2.365 160 A HA 0.902 5.222 4.320 -0.000 0.000 0.318 160 A C -1.056 176.507 177.584 -0.034 0.000 1.091 160 A CA -0.572 51.389 52.037 -0.128 0.000 0.763 160 A CB 1.732 20.695 19.000 -0.063 0.000 1.248 160 A HN 0.762 nan 8.150 nan 0.000 0.442 161 I N 0.853 121.440 120.570 0.027 0.000 2.644 161 I HA 0.598 4.767 4.170 -0.000 0.000 0.291 161 I C -1.203 174.958 176.117 0.072 0.000 1.180 161 I CA -0.156 61.191 61.300 0.079 0.000 1.040 161 I CB 1.791 39.889 38.000 0.163 0.000 1.255 161 I HN 0.894 nan 8.210 nan 0.000 0.422 162 E N 5.206 125.454 120.200 0.080 0.000 2.366 162 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 162 E C -1.677 174.984 176.600 0.100 0.000 0.923 162 E CA -0.686 55.766 56.400 0.086 0.000 0.761 162 E CB 1.958 31.718 29.700 0.100 0.000 1.231 162 E HN 0.546 nan 8.360 nan 0.000 0.443 163 E N 1.706 121.972 120.200 0.110 0.000 1.996 163 E HA 0.158 4.508 4.350 -0.000 0.000 0.280 163 E C -0.409 176.281 176.600 0.150 0.000 1.092 163 E CA 0.165 56.652 56.400 0.144 0.000 0.862 163 E CB 0.626 30.427 29.700 0.168 0.000 1.066 163 E HN 0.473 nan 8.360 nan 0.000 0.396 164 S N 2.988 118.765 115.700 0.127 0.000 2.502 164 S HA 0.034 4.504 4.470 -0.000 0.000 0.215 164 S C 1.213 175.866 174.600 0.088 0.000 1.009 164 S CA -0.269 57.994 58.200 0.105 0.000 0.908 164 S CB -0.059 63.193 63.200 0.086 0.000 0.801 164 S HN 0.380 nan 8.310 nan 0.000 0.505 165 N N 2.831 121.585 118.700 0.091 0.000 2.258 165 N HA 0.101 4.841 4.740 -0.000 0.000 0.187 165 N C 0.579 176.091 175.510 0.004 0.000 1.012 165 N CA 1.327 54.403 53.050 0.043 0.000 0.870 165 N CB -0.323 38.189 38.487 0.041 0.000 0.977 165 N HN 0.718 nan 8.380 nan 0.000 0.434 166 A N -1.245 121.615 122.820 0.065 0.000 2.765 166 A HA 0.710 5.030 4.320 -0.000 0.000 0.305 166 A C -1.490 176.184 177.584 0.151 0.000 1.229 166 A CA -0.486 51.567 52.037 0.027 0.000 0.653 166 A CB 0.703 19.562 19.000 -0.236 0.000 1.375 166 A HN -0.060 nan 8.150 nan 0.000 0.540 167 I N -0.635 120.036 120.570 0.168 0.000 2.828 167 I HA 0.541 4.711 4.170 -0.000 0.000 0.302 167 I C -0.081 176.160 176.117 0.205 0.000 1.101 167 I CA -0.256 61.144 61.300 0.165 0.000 1.031 167 I CB 2.230 40.292 38.000 0.102 0.000 1.231 167 I HN 0.640 nan 8.210 nan 0.000 0.427 168 I N 1.038 121.680 120.570 0.120 0.000 4.442 168 I HA 0.332 4.502 4.170 -0.000 0.000 0.331 168 I C 0.509 176.710 176.117 0.139 0.000 1.364 168 I CA 0.061 61.338 61.300 -0.039 0.000 1.207 168 I CB -0.214 37.695 38.000 -0.152 0.000 1.298 168 I HN 0.459 nan 8.210 nan 0.000 0.463 169 N N 1.383 120.193 118.700 0.184 0.000 2.466 169 N HA -0.026 4.713 4.740 -0.000 0.000 0.251 169 N C 0.037 175.660 175.510 0.190 0.000 1.164 169 N CA 0.252 53.432 53.050 0.217 0.000 0.888 169 N CB -0.454 38.131 38.487 0.164 0.000 1.177 169 N HN 0.522 nan 8.380 nan 0.000 0.498 170 D N -1.614 118.919 120.400 0.221 0.000 2.328 170 D HA 0.161 4.800 4.640 -0.000 0.000 0.221 170 D C 1.273 177.671 176.300 0.162 0.000 1.072 170 D CA 0.261 54.369 54.000 0.181 0.000 0.850 170 D CB -0.282 40.634 40.800 0.193 0.000 0.922 170 D HN 0.328 nan 8.370 nan 0.000 0.516 171 G N 0.536 109.445 108.800 0.183 0.000 2.199 171 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 171 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 171 G C 0.265 175.228 174.900 0.105 0.000 0.982 171 G CA 0.364 45.548 45.100 0.140 0.000 0.632 171 G HN 0.650 nan 8.290 nan 0.000 0.529 172 K N -0.393 120.051 120.400 0.072 0.000 2.109 172 K HA 0.622 4.941 4.320 -0.000 0.000 0.243 172 K C -0.067 176.376 176.600 -0.262 0.000 1.006 172 K CA -1.122 55.124 56.287 -0.069 0.000 0.917 172 K CB 1.470 33.907 32.500 -0.105 0.000 1.081 172 K HN 0.116 nan 8.250 nan 0.000 0.468 173 Y N 1.971 122.036 120.300 -0.392 0.000 2.526 173 Y HA 0.034 4.584 4.550 -0.000 0.000 0.330 173 Y C -0.432 175.006 175.900 -0.770 0.000 1.156 173 Y CA 0.574 58.417 58.100 -0.429 0.000 1.419 173 Y CB 0.277 38.591 38.460 -0.242 0.000 1.250 173 Y HN 0.497 nan 8.280 nan 0.000 0.540 174 H N 3.579 122.006 119.070 -1.071 0.000 2.928 174 H HA 0.559 5.115 4.556 -0.000 0.000 0.371 174 H C -1.351 173.289 175.328 -1.147 0.000 1.186 174 H CA -0.860 54.565 56.048 -1.038 0.000 1.134 174 H CB 1.894 31.067 29.762 -0.982 0.000 1.824 174 H HN 0.397 nan 8.280 nan 0.000 0.554 175 V N 2.424 121.991 119.914 -0.579 0.000 2.380 175 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 175 V C -0.051 175.924 176.094 -0.198 0.000 1.015 175 V CA -0.704 61.383 62.300 -0.357 0.000 0.834 175 V CB 1.846 33.490 31.823 -0.299 0.000 1.009 175 V HN 0.435 nan 8.190 nan 0.000 0.428 176 V N 7.310 127.220 119.914 -0.007 0.000 2.465 176 V HA 0.562 4.682 4.120 -0.000 0.000 0.279 176 V C 0.115 176.232 176.094 0.038 0.000 1.045 176 V CA -0.321 61.986 62.300 0.013 0.000 0.938 176 V CB 1.259 33.148 31.823 0.110 0.000 0.986 176 V HN 0.867 nan 8.190 nan 0.000 0.467 177 R N 5.979 126.491 120.500 0.019 0.000 2.393 177 R HA 0.471 4.811 4.340 -0.000 0.000 0.310 177 R C -1.308 175.146 176.300 0.257 0.000 0.968 177 R CA -0.411 55.755 56.100 0.111 0.000 0.867 177 R CB 2.125 32.370 30.300 -0.092 0.000 1.124 177 R HN 0.713 nan 8.270 nan 0.000 0.450 178 F N 1.024 121.099 119.950 0.208 0.000 2.532 178 F HA 0.499 5.026 4.527 -0.000 0.000 0.321 178 F C -0.958 174.909 175.800 0.111 0.000 1.089 178 F CA -0.310 57.760 58.000 0.118 0.000 0.926 178 F CB 2.354 41.385 39.000 0.050 0.000 1.168 178 F HN 0.269 nan 8.300 nan 0.000 0.459 179 T N 6.021 119.902 114.554 -1.122 0.000 2.916 179 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 179 T C -1.425 172.495 174.700 -1.299 0.000 1.031 179 T CA -0.706 60.807 62.100 -0.980 0.000 0.993 179 T CB 1.570 70.180 68.868 -0.431 0.000 1.045 179 T HN 0.740 nan 8.240 nan 0.000 0.454 180 R N 1.693 121.635 120.500 -0.929 0.000 2.561 180 R HA 0.629 4.969 4.340 -0.000 0.000 0.297 180 R C -1.330 174.762 176.300 -0.347 0.000 0.969 180 R CA -0.528 55.195 56.100 -0.628 0.000 0.879 180 R CB 1.171 31.145 30.300 -0.542 0.000 1.178 180 R HN 0.614 nan 8.270 nan 0.000 0.445 181 S N 2.620 118.175 115.700 -0.241 0.000 2.542 181 S HA 0.372 4.842 4.470 -0.000 0.000 0.245 181 S C 0.485 175.042 174.600 -0.072 0.000 1.325 181 S CA -0.059 58.058 58.200 -0.139 0.000 1.176 181 S CB 1.414 64.549 63.200 -0.110 0.000 1.045 181 S HN 1.057 nan 8.310 nan 0.000 0.481 182 G N 3.571 112.340 108.800 -0.051 0.000 2.793 182 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.334 182 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.334 182 G C 1.068 175.992 174.900 0.041 0.000 1.186 182 G CA 0.560 45.660 45.100 -0.000 0.000 0.960 182 G HN 1.005 nan 8.290 nan 0.000 0.562 183 G N 0.648 109.483 108.800 0.058 0.000 2.595 183 G HA2 0.230 4.190 3.960 -0.000 0.000 0.213 183 G HA3 0.230 4.190 3.960 -0.000 0.000 0.213 183 G C 0.670 175.630 174.900 0.100 0.000 1.141 183 G CA 0.854 46.018 45.100 0.106 0.000 0.806 183 G HN 0.704 nan 8.290 nan 0.000 0.530 184 N N 1.345 120.054 118.700 0.016 0.000 2.479 184 N HA 0.495 5.235 4.740 -0.000 0.000 0.257 184 N C -0.036 175.396 175.510 -0.131 0.000 1.232 184 N CA 0.493 53.478 53.050 -0.108 0.000 0.920 184 N CB 1.428 39.830 38.487 -0.142 0.000 1.105 184 N HN 0.328 nan 8.380 nan 0.000 0.444 185 A N 0.362 123.073 122.820 -0.183 0.000 2.594 185 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 185 A C -0.711 176.754 177.584 -0.199 0.000 1.105 185 A CA -0.543 51.403 52.037 -0.153 0.000 0.694 185 A CB 1.659 20.808 19.000 0.248 0.000 1.291 185 A HN 0.462 nan 8.150 nan 0.000 0.410 186 T N 0.395 114.824 114.554 -0.209 0.000 2.993 186 T HA 0.580 4.930 4.350 -0.000 0.000 0.312 186 T C -1.938 172.774 174.700 0.020 0.000 1.115 186 T CA -0.198 61.835 62.100 -0.111 0.000 1.027 186 T CB 1.204 69.985 68.868 -0.145 0.000 1.116 186 T HN 0.876 nan 8.240 nan 0.000 0.464 187 L N 3.408 124.684 121.223 0.088 0.000 2.436 187 L HA 0.697 5.037 4.340 -0.000 0.000 0.268 187 L C -0.946 175.969 176.870 0.075 0.000 0.974 187 L CA -0.184 54.736 54.840 0.134 0.000 0.826 187 L CB 2.064 44.222 42.059 0.166 0.000 1.291 187 L HN 0.702 nan 8.230 nan 0.000 0.406 188 Q N 2.853 122.676 119.800 0.040 0.000 2.359 188 Q HA 0.518 4.858 4.340 -0.000 0.000 0.274 188 Q C -1.056 174.866 176.000 -0.130 0.000 1.074 188 Q CA -0.675 55.116 55.803 -0.019 0.000 0.810 188 Q CB 2.415 31.136 28.738 -0.027 0.000 1.342 188 Q HN 0.544 nan 8.270 nan 0.000 0.427 189 V N 2.855 122.592 119.914 -0.295 0.000 3.125 189 V HA 0.094 4.214 4.120 -0.000 0.000 0.249 189 V C 0.137 175.775 176.094 -0.760 0.000 1.113 189 V CA 1.217 63.153 62.300 -0.607 0.000 1.106 189 V CB 0.297 31.522 31.823 -0.997 0.000 0.768 189 V HN 0.817 nan 8.190 nan 0.000 0.468 190 D N -2.163 117.804 120.400 -0.721 0.000 2.245 190 D HA 0.120 4.759 4.640 -0.000 0.000 0.083 190 D C 1.207 177.392 176.300 -0.191 0.000 1.462 190 D CA 0.549 54.285 54.000 -0.442 0.000 1.234 190 D CB 0.644 41.188 40.800 -0.427 0.000 2.638 190 D HN 0.133 nan 8.370 nan 0.000 0.203 191 S N -0.199 115.490 115.700 -0.019 0.000 2.733 191 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 191 S C -0.120 174.645 174.600 0.275 0.000 1.043 191 S CA -0.588 57.681 58.200 0.114 0.000 1.066 191 S CB 1.004 64.278 63.200 0.124 0.000 1.045 191 S HN 0.182 nan 8.310 nan 0.000 0.586 192 W N 3.849 125.151 121.300 0.004 0.000 2.005 192 W HA 0.226 4.885 4.660 -0.000 0.000 0.358 192 W C -2.495 174.032 176.519 0.013 0.000 1.343 192 W CA -2.173 55.178 57.345 0.010 0.000 1.355 192 W CB -1.231 28.235 29.460 0.011 0.000 1.263 192 W HN -0.011 nan 8.180 nan 0.000 0.643 193 P HA 0.068 nan 4.420 nan 0.000 0.271 193 P C -0.301 177.085 177.300 0.142 0.000 1.233 193 P CA -0.051 63.141 63.100 0.154 0.000 0.764 193 P CB 0.497 32.266 31.700 0.115 0.000 0.825 194 V N 5.748 125.724 119.914 0.104 0.000 2.509 194 V HA -0.089 4.030 4.120 -0.000 0.000 0.297 194 V C 1.178 177.325 176.094 0.088 0.000 1.014 194 V CA 0.397 62.747 62.300 0.083 0.000 1.127 194 V CB -0.494 31.366 31.823 0.063 0.000 0.925 194 V HN 0.399 nan 8.190 nan 0.000 0.480 195 I N 5.508 126.130 120.570 0.087 0.000 2.496 195 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 195 I C 0.585 176.735 176.117 0.055 0.000 1.080 195 I CA 0.250 61.601 61.300 0.085 0.000 1.404 195 I CB 0.449 38.505 38.000 0.094 0.000 1.403 195 I HN 0.688 nan 8.210 nan 0.000 0.539 196 E N 5.352 125.586 120.200 0.057 0.000 2.187 196 E HA 0.453 4.803 4.350 -0.000 0.000 0.268 196 E C -0.479 176.108 176.600 -0.022 0.000 0.896 196 E CA -0.918 55.475 56.400 -0.013 0.000 0.766 196 E CB 2.412 32.190 29.700 0.130 0.000 1.142 196 E HN 0.262 nan 8.360 nan 0.000 0.408 197 R N 3.190 123.596 120.500 -0.157 0.000 2.494 197 R HA 0.212 4.552 4.340 -0.000 0.000 0.284 197 R C -1.811 174.398 176.300 -0.153 0.000 1.525 197 R CA -0.310 55.753 56.100 -0.062 0.000 1.460 197 R CB -0.205 30.108 30.300 0.022 0.000 1.134 197 R HN 0.406 nan 8.270 nan 0.000 0.592 198 Y N 2.972 123.302 120.300 0.050 0.000 2.307 198 Y HA 0.453 5.003 4.550 -0.000 0.000 0.324 198 Y C -1.410 174.511 175.900 0.035 0.000 1.238 198 Y CA -1.670 56.454 58.100 0.040 0.000 1.280 198 Y CB 0.908 39.385 38.460 0.027 0.000 1.248 198 Y HN 0.456 nan 8.280 nan 0.000 0.508 199 P HA 0.500 nan 4.420 nan 0.000 0.296 199 P C -1.175 176.185 177.300 0.100 0.000 1.301 199 P CA -0.482 62.685 63.100 0.111 0.000 0.862 199 P CB 1.934 33.685 31.700 0.086 0.000 1.046 232 R N 0.890 121.408 120.500 0.029 0.000 2.585 232 R HA 0.324 4.663 4.340 -0.000 0.000 0.275 232 R C -0.667 175.650 176.300 0.029 0.000 1.018 232 R CA 0.304 56.423 56.100 0.031 0.000 1.072 232 R CB 0.510 30.824 30.300 0.023 0.000 0.953 232 R HN 0.417 nan 8.270 nan 0.000 0.419 233 Q N 2.948 122.769 119.800 0.034 0.000 2.495 233 Q HA 0.357 4.697 4.340 -0.000 0.000 0.283 233 Q C -0.093 175.925 176.000 0.031 0.000 1.097 233 Q CA -1.077 54.746 55.803 0.032 0.000 0.836 233 Q CB 1.491 30.255 28.738 0.044 0.000 1.426 233 Q HN 0.589 nan 8.270 nan 0.000 0.459 234 L N 1.053 122.293 121.223 0.028 0.000 2.483 234 L HA 0.071 4.411 4.340 -0.000 0.000 0.276 234 L C 1.434 178.326 176.870 0.035 0.000 1.213 234 L CA 0.532 55.389 54.840 0.027 0.000 0.843 234 L CB 0.091 42.164 42.059 0.024 0.000 1.107 234 L HN 0.884 nan 8.230 nan 0.000 0.487 235 T N -1.241 113.331 114.554 0.029 0.000 3.003 235 T HA 0.354 4.703 4.350 -0.000 0.000 0.261 235 T C 0.354 175.072 174.700 0.030 0.000 1.003 235 T CA -0.126 61.989 62.100 0.025 0.000 0.917 235 T CB 0.186 69.062 68.868 0.013 0.000 1.084 235 T HN 0.301 nan 8.240 nan 0.000 0.522 236 I N 2.033 122.630 120.570 0.045 0.000 2.465 236 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 236 I C -1.162 175.039 176.117 0.139 0.000 1.014 236 I CA -1.300 60.042 61.300 0.070 0.000 1.093 236 I CB 2.071 40.097 38.000 0.044 0.000 1.267 236 I HN 0.100 nan 8.210 nan 0.000 0.431 237 F N 6.621 126.557 119.950 -0.023 0.000 2.368 237 F HA 0.355 4.882 4.527 -0.000 0.000 0.362 237 F C 0.081 175.862 175.800 -0.032 0.000 1.137 237 F CA -1.168 56.825 58.000 -0.013 0.000 1.161 237 F CB -0.100 38.892 39.000 -0.012 0.000 1.265 237 F HN 0.396 nan 8.300 nan 0.000 0.530 238 N N 3.128 122.072 118.700 0.408 0.000 2.488 238 N HA 0.183 4.923 4.740 -0.000 0.000 0.274 238 N C -0.310 175.252 175.510 0.088 0.000 1.111 238 N CA 0.152 53.301 53.050 0.164 0.000 0.974 238 N CB 0.722 39.280 38.487 0.117 0.000 1.089 238 N HN 0.621 nan 8.380 nan 0.000 0.465 239 S N 1.561 117.231 115.700 -0.051 0.000 4.344 239 S HA -0.296 4.174 4.470 -0.000 0.000 0.220 239 S C -0.334 174.158 174.600 -0.180 0.000 0.655 239 S CA 0.268 58.386 58.200 -0.138 0.000 1.293 239 S CB -0.846 62.311 63.200 -0.071 0.000 2.077 239 S HN 0.573 nan 8.310 nan 0.000 0.348 240 Q N 2.971 122.507 119.800 -0.440 0.000 2.296 240 Q HA 0.576 4.916 4.340 -0.000 0.000 0.262 240 Q C 1.174 177.029 176.000 -0.243 0.000 0.981 240 Q CA 0.266 55.769 55.803 -0.501 0.000 0.905 240 Q CB 1.185 29.349 28.738 -0.957 0.000 1.186 240 Q HN 0.868 nan 8.270 nan 0.000 0.399 241 A N 2.687 125.570 122.820 0.105 0.000 1.920 241 A HA 0.135 4.455 4.320 -0.000 0.000 0.209 241 A C 0.649 178.505 177.584 0.455 0.000 1.229 241 A CA 1.042 53.233 52.037 0.255 0.000 0.671 241 A CB 0.452 19.541 19.000 0.148 0.000 0.886 241 A HN 0.700 nan 8.150 nan 0.000 0.461 242 T N -2.161 112.621 114.554 0.380 0.000 2.903 242 T HA 0.694 5.044 4.350 -0.000 0.000 0.299 242 T C -0.847 173.988 174.700 0.226 0.000 1.093 242 T CA -0.498 61.751 62.100 0.249 0.000 1.002 242 T CB 1.379 70.312 68.868 0.108 0.000 1.127 242 T HN 0.177 nan 8.240 nan 0.000 0.488 243 I N 2.160 122.774 120.570 0.075 0.000 2.339 243 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 243 I C -0.503 175.603 176.117 -0.018 0.000 0.994 243 I CA -0.953 60.338 61.300 -0.014 0.000 1.191 243 I CB 1.349 39.274 38.000 -0.125 0.000 1.343 243 I HN 0.550 nan 8.210 nan 0.000 0.458 244 I N 7.635 128.194 120.570 -0.019 0.000 2.460 244 I HA 0.337 4.507 4.170 -0.000 0.000 0.277 244 I C -0.307 175.784 176.117 -0.043 0.000 1.057 244 I CA -0.340 60.952 61.300 -0.014 0.000 1.179 244 I CB 0.824 38.828 38.000 0.006 0.000 1.329 244 I HN 0.435 nan 8.210 nan 0.000 0.478 245 I N 5.509 126.051 120.570 -0.047 0.000 2.337 245 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 245 I C 1.124 177.197 176.117 -0.074 0.000 1.046 245 I CA 0.370 61.611 61.300 -0.100 0.000 1.324 245 I CB 0.984 38.935 38.000 -0.081 0.000 1.409 245 I HN 0.815 nan 8.210 nan 0.000 0.494 246 G N 3.566 112.255 108.800 -0.185 0.000 3.709 246 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.196 246 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.196 246 G C 0.881 175.764 174.900 -0.029 0.000 1.177 246 G CA -0.017 45.017 45.100 -0.110 0.000 0.906 246 G HN 1.228 nan 8.290 nan 0.000 0.416 247 G N 0.677 109.466 108.800 -0.018 0.000 2.198 247 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 247 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 247 G C 0.810 175.729 174.900 0.030 0.000 1.042 247 G CA 1.634 46.736 45.100 0.003 0.000 0.791 247 G HN 0.993 nan 8.290 nan 0.000 0.502 248 K N -0.111 120.316 120.400 0.044 0.000 2.021 248 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 248 K C 2.166 178.783 176.600 0.028 0.000 1.047 248 K CA 1.313 57.630 56.287 0.049 0.000 0.943 248 K CB -0.127 32.414 32.500 0.067 0.000 0.725 248 K HN 0.483 nan 8.250 nan 0.000 0.439 249 E N 0.141 120.354 120.200 0.021 0.000 2.401 249 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 249 E C 1.416 178.014 176.600 -0.003 0.000 1.023 249 E CA 0.711 57.116 56.400 0.008 0.000 0.859 249 E CB 0.132 29.835 29.700 0.006 0.000 0.780 249 E HN 0.296 nan 8.360 nan 0.000 0.523 250 Q N -0.723 119.075 119.800 -0.003 0.000 2.319 250 Q HA 0.142 4.482 4.340 -0.000 0.000 0.202 250 Q C 0.840 176.834 176.000 -0.010 0.000 0.896 250 Q CA 0.506 56.300 55.803 -0.015 0.000 0.942 250 Q CB 0.993 29.721 28.738 -0.017 0.000 1.083 250 Q HN 0.330 nan 8.270 nan 0.000 0.510 251 G N 0.979 109.780 108.800 0.002 0.000 2.221 251 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.265 251 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.265 251 G C 0.030 174.936 174.900 0.011 0.000 1.041 251 G CA 0.362 45.466 45.100 0.006 0.000 0.807 251 G HN 0.397 nan 8.290 nan 0.000 0.502 252 Q N -0.883 118.928 119.800 0.019 0.000 2.409 252 Q HA 0.189 4.529 4.340 -0.000 0.000 0.345 252 Q C -2.671 173.360 176.000 0.051 0.000 0.847 252 Q CA -1.607 54.213 55.803 0.029 0.000 1.092 252 Q CB 1.747 30.498 28.738 0.022 0.000 1.377 252 Q HN 0.302 nan 8.270 nan 0.000 0.399 253 P HA -0.149 nan 4.420 nan 0.000 0.264 253 P C -0.717 176.647 177.300 0.108 0.000 1.179 253 P CA 0.385 63.537 63.100 0.086 0.000 0.763 253 P CB 0.264 32.012 31.700 0.081 0.000 0.806 254 F N 3.450 123.370 119.950 -0.049 0.000 2.384 254 F HA 0.289 4.816 4.527 -0.000 0.000 0.338 254 F C -0.012 175.802 175.800 0.024 0.000 1.103 254 F CA 0.002 57.953 58.000 -0.081 0.000 1.157 254 F CB 0.869 39.715 39.000 -0.256 0.000 1.167 254 F HN 0.253 nan 8.300 nan 0.000 0.529 255 Q N 4.977 124.256 119.800 -0.869 0.000 2.303 255 Q HA 0.607 4.947 4.340 -0.000 0.000 0.267 255 Q C -0.273 175.213 176.000 -0.857 0.000 1.011 255 Q CA -0.573 54.842 55.803 -0.647 0.000 0.740 255 Q CB 1.817 30.417 28.738 -0.230 0.000 1.250 255 Q HN 1.105 nan 8.270 nan 0.000 0.458 256 G N 1.827 110.238 108.800 -0.648 0.000 2.441 256 G HA2 0.048 4.008 3.960 -0.000 0.000 0.222 256 G HA3 0.048 4.008 3.960 -0.000 0.000 0.222 256 G C -1.657 173.396 174.900 0.254 0.000 1.254 256 G CA -0.662 44.332 45.100 -0.177 0.000 0.959 256 G HN 0.383 nan 8.290 nan 0.000 0.474 257 Q N -0.535 119.564 119.800 0.497 0.000 2.394 257 Q HA 0.741 5.081 4.340 -0.000 0.000 0.273 257 Q C -1.207 175.185 176.000 0.653 0.000 1.089 257 Q CA -0.676 55.458 55.803 0.551 0.000 0.812 257 Q CB 2.813 31.757 28.738 0.343 0.000 1.353 257 Q HN 0.442 nan 8.270 nan 0.000 0.438 258 L N 1.051 122.636 121.223 0.604 0.000 2.406 258 L HA 0.378 4.717 4.340 -0.000 0.000 0.272 258 L C 0.231 177.362 176.870 0.435 0.000 0.980 258 L CA -0.324 54.809 54.840 0.489 0.000 0.831 258 L CB 1.998 44.298 42.059 0.403 0.000 1.253 258 L HN 0.679 nan 8.230 nan 0.000 0.406 259 S N 1.134 117.066 115.700 0.387 0.000 2.486 259 S HA 0.307 4.777 4.470 -0.000 0.000 0.220 259 S C 0.682 175.451 174.600 0.282 0.000 1.011 259 S CA 0.351 58.732 58.200 0.301 0.000 0.921 259 S CB 0.694 64.025 63.200 0.217 0.000 0.785 259 S HN 0.825 nan 8.310 nan 0.000 0.517 260 G N 0.525 109.496 108.800 0.284 0.000 2.616 260 G HA2 0.554 4.514 3.960 -0.000 0.000 0.294 260 G HA3 0.554 4.514 3.960 -0.000 0.000 0.294 260 G C -2.196 172.828 174.900 0.206 0.000 1.489 260 G CA -0.743 44.495 45.100 0.231 0.000 0.836 260 G HN 0.209 nan 8.290 nan 0.000 0.527 261 L N 1.587 122.914 121.223 0.174 0.000 2.504 261 L HA 0.626 4.966 4.340 -0.000 0.000 0.265 261 L C -1.585 175.406 176.870 0.201 0.000 0.975 261 L CA -1.007 53.931 54.840 0.162 0.000 0.864 261 L CB 1.434 43.539 42.059 0.076 0.000 1.212 261 L HN 0.676 nan 8.230 nan 0.000 0.416 262 Y N 4.965 125.354 120.300 0.147 0.000 2.327 262 Y HA 0.432 4.982 4.550 -0.000 0.000 0.336 262 Y C -1.566 174.485 175.900 0.251 0.000 1.035 262 Y CA -0.161 58.041 58.100 0.171 0.000 1.165 262 Y CB 1.002 39.578 38.460 0.194 0.000 1.181 262 Y HN 0.587 nan 8.280 nan 0.000 0.494 263 Y N 7.035 127.142 120.300 -0.322 0.000 2.333 263 Y HA 0.291 4.840 4.550 -0.000 0.000 0.324 263 Y C -0.419 175.264 175.900 -0.362 0.000 1.033 263 Y CA -1.486 56.501 58.100 -0.189 0.000 1.224 263 Y CB 0.343 38.765 38.460 -0.063 0.000 1.120 263 Y HN 0.853 nan 8.280 nan 0.000 0.457 264 N N 4.253 122.500 118.700 -0.756 0.000 2.727 264 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 264 N C 0.976 176.202 175.510 -0.473 0.000 1.048 264 N CA 1.893 54.580 53.050 -0.607 0.000 0.714 264 N CB -1.145 36.899 38.487 -0.738 0.000 0.959 264 N HN 1.394 nan 8.380 nan 0.000 0.544 265 G N -2.588 105.761 108.800 -0.752 0.000 2.254 265 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.225 265 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.225 265 G C -0.140 174.490 174.900 -0.451 0.000 1.003 265 G CA 0.151 44.990 45.100 -0.435 0.000 0.622 265 G HN 0.320 nan 8.290 nan 0.000 0.507 266 L N 1.617 122.551 121.223 -0.481 0.000 2.360 266 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 266 L C 0.302 177.004 176.870 -0.280 0.000 1.121 266 L CA -0.244 54.406 54.840 -0.317 0.000 0.845 266 L CB 1.197 43.085 42.059 -0.285 0.000 1.143 266 L HN -0.013 nan 8.230 nan 0.000 0.452 267 K N 4.329 124.650 120.400 -0.131 0.000 2.229 267 K HA 0.196 4.516 4.320 -0.000 0.000 0.247 267 K C 1.035 177.609 176.600 -0.044 0.000 1.117 267 K CA -0.181 56.099 56.287 -0.013 0.000 1.036 267 K CB 0.734 33.270 32.500 0.061 0.000 1.654 267 K HN 0.391 nan 8.250 nan 0.000 0.405 268 V N 2.050 121.921 119.914 -0.071 0.000 2.295 268 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 268 V C 2.205 178.266 176.094 -0.054 0.000 1.049 268 V CA 1.566 63.793 62.300 -0.121 0.000 1.024 268 V CB -0.429 31.308 31.823 -0.143 0.000 0.648 268 V HN 0.580 nan 8.190 nan 0.000 0.447 269 L N 0.265 121.484 121.223 -0.007 0.000 2.046 269 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 269 L C 2.594 179.534 176.870 0.115 0.000 1.077 269 L CA 1.804 56.649 54.840 0.009 0.000 0.747 269 L CB -0.870 41.249 42.059 0.101 0.000 0.896 269 L HN 0.442 nan 8.230 nan 0.000 0.432 270 N N 0.826 119.591 118.700 0.108 0.000 2.104 270 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 270 N C 1.886 177.439 175.510 0.071 0.000 1.024 270 N CA 1.638 54.747 53.050 0.099 0.000 0.853 270 N CB -0.036 38.496 38.487 0.074 0.000 1.008 270 N HN 0.310 nan 8.380 nan 0.000 0.424 271 M N 0.059 119.681 119.600 0.036 0.000 2.296 271 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 271 M C 2.194 178.525 176.300 0.052 0.000 1.064 271 M CA 1.211 56.528 55.300 0.029 0.000 1.109 271 M CB -0.059 32.538 32.600 -0.005 0.000 1.396 271 M HN 0.170 nan 8.290 nan 0.000 0.430 272 A N 0.230 123.086 122.820 0.060 0.000 1.930 272 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 272 A C 2.245 179.920 177.584 0.152 0.000 1.176 272 A CA 1.440 53.522 52.037 0.076 0.000 0.632 272 A CB -0.660 18.332 19.000 -0.013 0.000 0.819 272 A HN 0.456 nan 8.150 nan 0.000 0.445 273 A N -0.630 122.309 122.820 0.198 0.000 2.239 273 A HA 0.083 4.403 4.320 -0.000 0.000 0.209 273 A C 1.152 178.779 177.584 0.072 0.000 1.171 273 A CA 0.861 52.989 52.037 0.151 0.000 0.768 273 A CB -0.108 18.973 19.000 0.135 0.000 0.790 273 A HN 0.335 nan 8.150 nan 0.000 0.478 274 E N 0.284 120.522 120.200 0.063 0.000 2.558 274 E HA 0.065 4.415 4.350 -0.000 0.000 0.205 274 E C -0.341 176.278 176.600 0.032 0.000 1.006 274 E CA -0.409 56.014 56.400 0.037 0.000 0.961 274 E CB -0.264 29.453 29.700 0.029 0.000 1.044 274 E HN 0.465 nan 8.360 nan 0.000 0.465 275 N N 2.567 121.291 118.700 0.040 0.000 2.686 275 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 275 N C -0.074 175.447 175.510 0.019 0.000 1.082 275 N CA 0.959 54.026 53.050 0.029 0.000 0.725 275 N CB -0.926 37.572 38.487 0.019 0.000 1.009 275 N HN 0.425 nan 8.380 nan 0.000 0.545 276 D N -0.068 120.348 120.400 0.027 0.000 2.571 276 D HA 0.010 4.650 4.640 -0.000 0.000 0.231 276 D C 1.263 177.565 176.300 0.002 0.000 1.133 276 D CA 0.834 54.849 54.000 0.025 0.000 0.862 276 D CB 0.705 41.538 40.800 0.054 0.000 1.179 276 D HN 0.337 nan 8.370 nan 0.000 0.474 277 A N 4.816 127.630 122.820 -0.010 0.000 2.084 277 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 277 A C 1.729 179.262 177.584 -0.085 0.000 1.161 277 A CA 1.247 53.262 52.037 -0.037 0.000 0.653 277 A CB -0.129 18.852 19.000 -0.031 0.000 0.802 277 A HN 0.685 nan 8.150 nan 0.000 0.457 278 N N -0.571 118.054 118.700 -0.125 0.000 2.325 278 N HA 0.123 4.863 4.740 -0.000 0.000 0.182 278 N C 0.030 175.363 175.510 -0.294 0.000 1.088 278 N CA 0.150 53.011 53.050 -0.315 0.000 0.879 278 N CB 0.303 38.398 38.487 -0.652 0.000 0.983 278 N HN 0.302 nan 8.380 nan 0.000 0.471 279 I N 1.536 122.042 120.570 -0.106 0.000 2.474 279 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 279 I C 0.317 176.402 176.117 -0.054 0.000 1.048 279 I CA -0.489 60.781 61.300 -0.049 0.000 1.383 279 I CB 0.883 38.893 38.000 0.017 0.000 1.412 279 I HN -0.134 nan 8.210 nan 0.000 0.531 280 A N 7.829 130.619 122.820 -0.050 0.000 2.410 280 A HA 0.698 5.017 4.320 -0.000 0.000 0.289 280 A C -0.616 176.961 177.584 -0.011 0.000 1.200 280 A CA -0.503 51.515 52.037 -0.032 0.000 0.751 280 A CB 0.372 19.347 19.000 -0.042 0.000 1.161 280 A HN 0.495 nan 8.150 nan 0.000 0.459 281 I N 1.780 122.351 120.570 0.002 0.000 2.365 281 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 281 I C -0.100 176.027 176.117 0.017 0.000 1.004 281 I CA -0.446 60.862 61.300 0.014 0.000 1.311 281 I CB 1.496 39.515 38.000 0.031 0.000 1.401 281 I HN 0.231 nan 8.210 nan 0.000 0.491 282 V N 5.148 125.079 119.914 0.028 0.000 2.711 282 V HA 0.893 5.013 4.120 -0.000 0.000 0.304 282 V C 0.316 176.435 176.094 0.041 0.000 1.097 282 V CA 0.252 62.569 62.300 0.028 0.000 0.906 282 V CB 1.214 33.053 31.823 0.027 0.000 1.015 282 V HN 1.202 nan 8.190 nan 0.000 0.427 283 G N 4.416 113.233 108.800 0.029 0.000 2.428 283 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.202 283 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.202 283 G C -0.087 174.821 174.900 0.014 0.000 1.247 283 G CA -0.009 45.112 45.100 0.035 0.000 1.020 283 G HN 0.737 nan 8.290 nan 0.000 0.529 284 N N 0.857 119.570 118.700 0.021 0.000 3.254 284 N HA 0.333 5.072 4.740 -0.000 0.000 0.308 284 N C -0.224 175.241 175.510 -0.076 0.000 1.281 284 N CA 0.381 53.428 53.050 -0.006 0.000 1.212 284 N CB -0.228 38.271 38.487 0.020 0.000 1.478 284 N HN 0.567 nan 8.380 nan 0.000 0.548 285 V N 1.709 121.554 119.914 -0.115 0.000 2.407 285 V HA 0.427 4.546 4.120 -0.000 0.000 0.291 285 V C 0.280 176.314 176.094 -0.100 0.000 1.018 285 V CA -0.909 61.249 62.300 -0.237 0.000 0.842 285 V CB 1.939 33.566 31.823 -0.327 0.000 0.996 285 V HN 0.222 nan 8.190 nan 0.000 0.426 286 R N 3.762 124.194 120.500 -0.113 0.000 2.589 286 R HA 0.626 4.966 4.340 -0.000 0.000 0.293 286 R C -0.773 175.387 176.300 -0.233 0.000 0.963 286 R CA -0.924 55.111 56.100 -0.109 0.000 0.905 286 R CB 1.669 31.914 30.300 -0.092 0.000 1.144 286 R HN 0.692 nan 8.270 nan 0.000 0.459 287 L N 2.871 123.901 121.223 -0.321 0.000 2.648 287 L HA 0.299 4.639 4.340 -0.000 0.000 0.238 287 L C -0.043 176.601 176.870 -0.378 0.000 1.316 287 L CA -0.503 53.947 54.840 -0.649 0.000 1.241 287 L CB 0.244 41.966 42.059 -0.562 0.000 1.499 287 L HN 0.153 nan 8.230 nan 0.000 0.411 288 V N 2.315 122.065 119.914 -0.274 0.000 2.611 288 V HA -0.032 4.088 4.120 -0.000 0.000 0.296 288 V C 1.641 177.645 176.094 -0.150 0.000 1.006 288 V CA 1.278 63.484 62.300 -0.157 0.000 1.194 288 V CB -0.366 31.401 31.823 -0.095 0.000 0.871 288 V HN 0.850 nan 8.190 nan 0.000 0.470 289 G N 5.454 114.183 108.800 -0.119 0.000 3.107 289 G HA2 0.312 4.272 3.960 -0.000 0.000 0.155 289 G HA3 0.312 4.272 3.960 -0.000 0.000 0.155 289 G C 0.035 174.890 174.900 -0.075 0.000 1.875 289 G CA 0.172 45.210 45.100 -0.103 0.000 1.004 289 G HN 0.786 nan 8.290 nan 0.000 0.480 290 E N -1.597 118.568 120.200 -0.057 0.000 2.356 290 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 290 E C -0.711 175.874 176.600 -0.024 0.000 0.904 290 E CA -0.978 55.401 56.400 -0.035 0.000 0.757 290 E CB 2.308 31.984 29.700 -0.040 0.000 1.232 290 E HN 0.498 nan 8.360 nan 0.000 0.442 291 V N 0.000 119.907 119.914 -0.012 0.000 2.409 291 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 291 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 291 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 291 V HN 0.000 nan 8.190 nan 0.000 0.556