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 2b2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 S N -1.405 114.345 115.700 0.084 0.000 2.769 2 S HA 0.394 4.864 4.470 0.000 0.000 0.283 2 S C -1.238 173.440 174.600 0.129 0.000 0.936 2 S CA 0.436 58.707 58.200 0.118 0.000 0.893 2 S CB 0.051 63.325 63.200 0.123 0.000 1.125 2 S HN 1.969 nan 8.310 nan 0.000 0.464 3 N N 1.621 120.417 118.700 0.161 0.000 2.159 3 N HA 0.221 4.961 4.740 0.000 0.000 0.217 3 N C -0.249 175.433 175.510 0.288 0.000 1.223 3 N CA -0.192 52.955 53.050 0.162 0.000 0.896 3 N CB 0.100 38.648 38.487 0.101 0.000 1.064 3 N HN 0.333 nan 8.380 nan 0.000 0.518 4 F N 3.636 123.641 119.950 0.091 0.000 2.661 4 F HA 0.362 4.889 4.527 0.000 0.000 0.356 4 F C 0.170 176.029 175.800 0.098 0.000 1.244 4 F CA -0.990 57.035 58.000 0.042 0.000 1.290 4 F CB -1.212 37.695 39.000 -0.154 0.000 1.677 4 F HN 0.032 nan 8.300 nan 0.000 0.649 5 T N 0.550 115.414 114.554 0.518 0.000 2.910 5 T HA 0.525 4.875 4.350 0.000 0.000 0.287 5 T C -0.315 174.736 174.700 0.585 0.000 1.050 5 T CA -1.034 61.279 62.100 0.356 0.000 1.011 5 T CB 1.959 70.974 68.868 0.246 0.000 1.195 5 T HN 0.462 nan 8.240 nan 0.000 0.540 6 Q N 0.404 120.438 119.800 0.390 0.000 2.317 6 Q HA 0.640 4.980 4.340 0.000 0.000 0.229 6 Q C -1.021 175.234 176.000 0.424 0.000 0.984 6 Q CA -0.930 55.123 55.803 0.417 0.000 0.911 6 Q CB 0.613 29.456 28.738 0.176 0.000 1.217 6 Q HN 0.778 nan 8.270 nan 0.000 0.501 7 F N -2.511 117.470 119.950 0.051 0.000 2.693 7 F HA 0.479 5.006 4.527 0.000 0.000 0.309 7 F C -1.521 174.239 175.800 -0.067 0.000 1.129 7 F CA -1.627 56.356 58.000 -0.029 0.000 0.948 7 F CB 0.927 39.876 39.000 -0.085 0.000 1.315 7 F HN 0.402 nan 8.300 nan 0.000 0.447 8 V N 4.649 124.553 119.914 -0.016 0.000 2.405 8 V HA 0.238 4.358 4.120 0.000 0.000 0.264 8 V C 0.342 176.354 176.094 -0.136 0.000 1.048 8 V CA -0.089 62.127 62.300 -0.140 0.000 0.966 8 V CB 0.676 32.463 31.823 -0.059 0.000 1.015 8 V HN 0.983 nan 8.190 nan 0.000 0.477 9 L N 7.322 128.342 121.223 -0.339 0.000 2.068 9 L HA 0.259 4.599 4.340 0.000 0.000 0.204 9 L C 0.755 177.546 176.870 -0.132 0.000 1.076 9 L CA 1.811 56.507 54.840 -0.240 0.000 0.753 9 L CB 0.281 42.111 42.059 -0.381 0.000 0.910 9 L HN 0.531 nan 8.230 nan 0.000 0.439 10 V N 1.230 121.027 119.914 -0.194 0.000 2.350 10 V HA 0.288 4.408 4.120 0.000 0.000 0.285 10 V C -1.077 174.955 176.094 -0.103 0.000 1.014 10 V CA -0.850 61.373 62.300 -0.128 0.000 0.831 10 V CB 1.066 32.793 31.823 -0.160 0.000 1.000 10 V HN 0.181 nan 8.190 nan 0.000 0.433 11 D N 4.092 124.458 120.400 -0.057 0.000 2.359 11 D HA 0.239 4.879 4.640 0.000 0.000 0.230 11 D C 0.239 176.519 176.300 -0.034 0.000 1.118 11 D CA -0.134 53.840 54.000 -0.044 0.000 0.844 11 D CB 0.727 41.512 40.800 -0.025 0.000 1.059 11 D HN 0.407 nan 8.370 nan 0.000 0.493 12 N N 3.064 121.741 118.700 -0.037 0.000 2.538 12 N HA 0.250 4.990 4.740 0.000 0.000 0.291 12 N C 0.325 175.822 175.510 -0.022 0.000 1.323 12 N CA -0.102 52.933 53.050 -0.026 0.000 0.934 12 N CB 0.968 39.438 38.487 -0.029 0.000 1.255 12 N HN 0.673 nan 8.380 nan 0.000 0.509 13 G N 0.534 109.322 108.800 -0.020 0.000 2.359 13 G HA2 -0.215 3.745 3.960 0.000 0.000 0.298 13 G HA3 -0.215 3.745 3.960 0.000 0.000 0.298 13 G C 1.160 176.050 174.900 -0.017 0.000 1.030 13 G CA 0.738 45.829 45.100 -0.016 0.000 1.149 13 G HN 0.681 nan 8.290 nan 0.000 0.512 14 G N -0.856 107.931 108.800 -0.022 0.000 2.451 14 G HA2 -0.085 3.875 3.960 0.000 0.000 0.253 14 G HA3 -0.085 3.875 3.960 0.000 0.000 0.253 14 G C 0.958 175.843 174.900 -0.025 0.000 1.033 14 G CA 1.726 46.813 45.100 -0.022 0.000 0.633 14 G HN 2.601 nan 8.290 nan 0.000 0.537 15 T N -2.796 111.745 114.554 -0.023 0.000 2.821 15 T HA 0.655 5.005 4.350 0.000 0.000 0.307 15 T C 1.081 175.765 174.700 -0.027 0.000 1.034 15 T CA 0.656 62.742 62.100 -0.023 0.000 0.953 15 T CB 1.192 70.050 68.868 -0.016 0.000 0.968 15 T HN 2.176 nan 8.240 nan 0.000 0.462 16 G N 2.570 111.349 108.800 -0.034 0.000 2.134 16 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 16 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 16 G C -0.406 174.458 174.900 -0.060 0.000 0.993 16 G CA -0.525 44.551 45.100 -0.039 0.000 0.669 16 G HN 0.766 nan 8.290 nan 0.000 0.519 17 D N 0.240 120.599 120.400 -0.068 0.000 2.425 17 D HA 0.382 5.022 4.640 0.000 0.000 0.247 17 D C 0.674 176.885 176.300 -0.149 0.000 1.147 17 D CA 0.144 54.086 54.000 -0.097 0.000 0.879 17 D CB 1.645 42.397 40.800 -0.080 0.000 1.179 17 D HN 0.122 nan 8.370 nan 0.000 0.456 18 V N 2.942 122.721 119.914 -0.225 0.000 2.353 18 V HA 0.196 4.316 4.120 0.000 0.000 0.264 18 V C 0.707 176.587 176.094 -0.357 0.000 1.049 18 V CA -0.314 61.764 62.300 -0.369 0.000 0.896 18 V CB 0.911 32.322 31.823 -0.687 0.000 1.025 18 V HN 0.546 nan 8.190 nan 0.000 0.475 19 T N 4.771 119.156 114.554 -0.282 0.000 2.824 19 T HA 0.630 4.980 4.350 0.000 0.000 0.280 19 T C -0.795 173.734 174.700 -0.284 0.000 0.995 19 T CA -0.404 61.532 62.100 -0.272 0.000 1.009 19 T CB 1.612 70.384 68.868 -0.161 0.000 0.955 19 T HN 0.400 nan 8.240 nan 0.000 0.452 20 V N 3.795 123.472 119.914 -0.395 0.000 2.715 20 V HA 0.920 5.040 4.120 0.000 0.000 0.310 20 V C -0.220 175.830 176.094 -0.074 0.000 1.054 20 V CA -0.336 61.801 62.300 -0.272 0.000 0.928 20 V CB 1.482 33.063 31.823 -0.402 0.000 1.007 20 V HN 1.276 nan 8.190 nan 0.000 0.437 21 A N 6.564 129.459 122.820 0.125 0.000 2.469 21 A HA 0.975 5.295 4.320 0.000 0.000 0.299 21 A C -2.990 174.686 177.584 0.154 0.000 1.098 21 A CA -2.032 50.134 52.037 0.216 0.000 0.737 21 A CB 1.961 20.993 19.000 0.054 0.000 1.312 21 A HN 0.655 nan 8.150 nan 0.000 0.414 22 P HA 0.051 nan 4.420 nan 0.000 0.265 22 P C 0.531 177.612 177.300 -0.365 0.000 1.187 22 P CA 1.008 63.715 63.100 -0.654 0.000 0.766 22 P CB 0.753 31.766 31.700 -1.145 0.000 0.820 23 S N 0.030 115.556 115.700 -0.291 0.000 2.560 23 S HA 0.227 4.697 4.470 0.000 0.000 0.281 23 S C 0.186 174.745 174.600 -0.068 0.000 1.075 23 S CA -0.184 57.941 58.200 -0.125 0.000 1.295 23 S CB 0.036 63.224 63.200 -0.021 0.000 1.156 23 S HN 0.466 nan 8.310 nan 0.000 0.627 24 N N -0.520 118.159 118.700 -0.034 0.000 3.049 24 N HA 0.415 5.155 4.740 0.000 0.000 0.244 24 N C -2.057 173.585 175.510 0.221 0.000 1.203 24 N CA -0.449 52.647 53.050 0.077 0.000 0.945 24 N CB 1.308 39.844 38.487 0.081 0.000 1.616 24 N HN 0.041 nan 8.380 nan 0.000 0.505 25 F N 0.982 120.986 119.950 0.090 0.000 2.880 25 F HA 0.524 5.051 4.527 0.000 0.000 0.328 25 F C 0.197 176.022 175.800 0.042 0.000 1.146 25 F CA -0.322 57.740 58.000 0.104 0.000 1.135 25 F CB -0.144 38.967 39.000 0.186 0.000 1.151 25 F HN 0.568 nan 8.300 nan 0.000 0.523 26 A N 1.208 124.167 122.820 0.231 0.000 2.540 26 A HA 0.242 4.562 4.320 0.000 0.000 0.239 26 A C 0.968 178.610 177.584 0.095 0.000 1.061 26 A CA 0.702 52.802 52.037 0.104 0.000 0.758 26 A CB -0.221 18.825 19.000 0.076 0.000 0.991 26 A HN 0.508 nan 8.150 nan 0.000 0.502 27 N N 0.679 119.395 118.700 0.027 0.000 2.776 27 N HA -0.209 4.531 4.740 0.000 0.000 0.250 27 N C 0.841 176.372 175.510 0.035 0.000 1.112 27 N CA 2.005 55.067 53.050 0.019 0.000 0.733 27 N CB -1.535 36.974 38.487 0.037 0.000 1.097 27 N HN 2.153 nan 8.380 nan 0.000 0.558 28 G N -1.539 107.270 108.800 0.015 0.000 2.179 28 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 28 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 28 G C -0.064 175.004 174.900 0.280 0.000 1.010 28 G CA 0.457 45.604 45.100 0.079 0.000 0.736 28 G HN 0.514 nan 8.290 nan 0.000 0.513 29 V N 0.857 120.953 119.914 0.304 0.000 2.304 29 V HA 0.718 4.838 4.120 0.000 0.000 0.278 29 V C 0.758 176.927 176.094 0.124 0.000 1.018 29 V CA -0.527 61.889 62.300 0.193 0.000 0.814 29 V CB 1.141 33.044 31.823 0.134 0.000 1.021 29 V HN 1.028 nan 8.190 nan 0.000 0.440 30 A N 4.370 127.072 122.820 -0.196 0.000 2.450 30 A HA 0.524 4.844 4.320 0.000 0.000 0.255 30 A C 0.135 177.559 177.584 -0.266 0.000 1.096 30 A CA 0.041 51.629 52.037 -0.749 0.000 0.778 30 A CB 0.312 18.352 19.000 -1.598 0.000 1.031 30 A HN 0.835 nan 8.150 nan 0.000 0.494 31 E N 2.564 122.683 120.200 -0.134 0.000 2.266 31 E HA 0.481 4.831 4.350 0.000 0.000 0.268 31 E C -1.624 175.046 176.600 0.116 0.000 0.879 31 E CA -0.573 55.902 56.400 0.125 0.000 0.762 31 E CB 1.252 31.030 29.700 0.130 0.000 1.199 31 E HN 0.761 nan 8.360 nan 0.000 0.422 32 W N 5.426 126.837 121.300 0.185 0.000 2.883 32 W HA 0.418 5.078 4.660 0.000 0.000 0.335 32 W C -0.370 176.191 176.519 0.071 0.000 1.083 32 W CA -0.813 56.621 57.345 0.147 0.000 1.233 32 W CB 1.902 31.472 29.460 0.183 0.000 1.412 32 W HN 0.407 nan 8.180 nan 0.000 0.490 33 I N 0.534 121.245 120.570 0.235 0.000 2.828 33 I HA 0.535 4.705 4.170 0.000 0.000 0.302 33 I C 0.082 176.252 176.117 0.087 0.000 1.101 33 I CA -0.798 60.592 61.300 0.150 0.000 1.031 33 I CB 1.194 39.259 38.000 0.108 0.000 1.231 33 I HN 0.317 nan 8.210 nan 0.000 0.427 34 S N 3.029 118.775 115.700 0.075 0.000 2.608 34 S HA 0.168 4.638 4.470 0.000 0.000 0.261 34 S C 0.586 175.199 174.600 0.021 0.000 1.314 34 S CA -0.268 57.940 58.200 0.013 0.000 0.992 34 S CB 0.780 64.002 63.200 0.038 0.000 0.935 34 S HN 0.761 nan 8.310 nan 0.000 0.564 35 S N 1.614 117.309 115.700 -0.008 0.000 4.085 35 S HA 0.239 4.709 4.470 0.000 0.000 0.189 35 S C -0.465 174.139 174.600 0.006 0.000 1.392 35 S CA -0.528 57.669 58.200 -0.004 0.000 0.972 35 S CB -2.007 61.181 63.200 -0.020 0.000 1.482 35 S HN 0.684 nan 8.310 nan 0.000 0.446 36 N N -0.022 118.690 118.700 0.021 0.000 3.167 36 N HA 0.436 5.176 4.740 0.000 0.000 0.323 36 N C -0.947 174.571 175.510 0.012 0.000 1.478 36 N CA -0.836 52.224 53.050 0.018 0.000 0.753 36 N CB 0.917 39.423 38.487 0.030 0.000 1.721 36 N HN 0.298 nan 8.380 nan 0.000 0.618 37 S N -0.386 115.317 115.700 0.005 0.000 2.576 37 S HA 0.209 4.679 4.470 0.000 0.000 0.276 37 S C 1.074 175.678 174.600 0.007 0.000 1.339 37 S CA -0.326 57.876 58.200 0.003 0.000 1.039 37 S CB 1.286 64.484 63.200 -0.004 0.000 0.902 37 S HN 0.540 nan 8.310 nan 0.000 0.516 38 R N 1.879 122.385 120.500 0.011 0.000 2.170 38 R HA -0.121 4.219 4.340 0.000 0.000 0.242 38 R C 2.396 178.702 176.300 0.010 0.000 1.145 38 R CA 1.949 58.059 56.100 0.017 0.000 0.984 38 R CB -0.934 29.378 30.300 0.020 0.000 0.869 38 R HN 0.912 nan 8.270 nan 0.000 0.455 39 S N -1.261 114.438 115.700 -0.000 0.000 2.489 39 S HA -0.049 4.421 4.470 0.000 0.000 0.228 39 S C 1.317 175.895 174.600 -0.037 0.000 0.995 39 S CA 0.505 58.698 58.200 -0.011 0.000 0.934 39 S CB 0.135 63.329 63.200 -0.011 0.000 0.771 39 S HN 0.440 nan 8.310 nan 0.000 0.522 40 Q N 0.356 120.133 119.800 -0.038 0.000 2.189 40 Q HA 0.492 4.832 4.340 0.000 0.000 0.223 40 Q C 0.270 176.234 176.000 -0.060 0.000 0.828 40 Q CA -0.074 55.686 55.803 -0.071 0.000 0.967 40 Q CB 1.042 29.745 28.738 -0.058 0.000 1.139 40 Q HN 0.629 nan 8.270 nan 0.000 0.497 41 A N 0.436 123.247 122.820 -0.015 0.000 2.351 41 A HA 0.343 4.663 4.320 0.000 0.000 0.257 41 A C -0.903 176.703 177.584 0.038 0.000 1.087 41 A CA -0.165 51.901 52.037 0.050 0.000 0.798 41 A CB 0.176 19.213 19.000 0.062 0.000 1.033 41 A HN 0.175 nan 8.150 nan 0.000 0.488 42 Y N 0.516 120.789 120.300 -0.045 0.000 2.304 42 Y HA 0.452 5.003 4.550 0.000 0.000 0.327 42 Y C 0.715 176.613 175.900 -0.005 0.000 1.209 42 Y CA 0.640 58.711 58.100 -0.048 0.000 1.299 42 Y CB 1.101 39.519 38.460 -0.070 0.000 1.249 42 Y HN 0.665 nan 8.280 nan 0.000 0.519 43 K N 1.703 122.198 120.400 0.158 0.000 2.422 43 K HA 0.772 5.093 4.320 0.000 0.000 0.251 43 K C -2.108 174.601 176.600 0.182 0.000 0.933 43 K CA -0.682 55.703 56.287 0.164 0.000 0.798 43 K CB 1.640 34.218 32.500 0.129 0.000 1.238 43 K HN 0.464 nan 8.250 nan 0.000 0.428 44 V N 2.538 122.605 119.914 0.255 0.000 2.623 44 V HA 0.445 4.565 4.120 0.000 0.000 0.304 44 V C -0.655 175.691 176.094 0.419 0.000 1.054 44 V CA -0.753 61.708 62.300 0.267 0.000 0.882 44 V CB 1.771 33.705 31.823 0.185 0.000 1.002 44 V HN 0.997 nan 8.190 nan 0.000 0.424 45 T N 0.612 115.354 114.554 0.312 0.000 2.900 45 T HA 0.777 5.127 4.350 0.000 0.000 0.295 45 T C -0.839 174.020 174.700 0.266 0.000 1.044 45 T CA -0.741 61.548 62.100 0.317 0.000 0.995 45 T CB 1.797 70.790 68.868 0.208 0.000 1.072 45 T HN 0.911 nan 8.240 nan 0.000 0.473 46 C N 2.451 121.906 119.300 0.259 0.000 2.985 46 C HA 0.941 5.401 4.460 0.000 0.000 0.314 46 C C -1.084 173.977 174.990 0.119 0.000 1.215 46 C CA 0.182 59.316 59.018 0.194 0.000 1.414 46 C CB 0.804 28.691 27.740 0.245 0.000 1.842 46 C HN 1.564 nan 8.230 nan 0.000 0.477 47 S N 3.112 118.879 115.700 0.111 0.000 2.543 47 S HA 0.793 5.263 4.470 0.000 0.000 0.274 47 S C -1.532 173.055 174.600 -0.021 0.000 1.149 47 S CA -0.597 57.639 58.200 0.060 0.000 0.866 47 S CB 0.980 64.219 63.200 0.065 0.000 1.111 47 S HN 1.482 nan 8.310 nan 0.000 0.457 48 V N 1.171 121.015 119.914 -0.117 0.000 2.656 48 V HA 0.902 5.022 4.120 0.000 0.000 0.307 48 V C -0.235 175.746 176.094 -0.189 0.000 1.051 48 V CA -0.925 61.184 62.300 -0.317 0.000 0.893 48 V CB 1.338 32.822 31.823 -0.564 0.000 0.999 48 V HN 1.240 nan 8.190 nan 0.000 0.426 49 R N 2.257 122.652 120.500 -0.175 0.000 2.740 49 R HA 0.659 4.999 4.340 0.000 0.000 0.273 49 R C -0.880 175.355 176.300 -0.110 0.000 0.998 49 R CA -0.878 55.157 56.100 -0.108 0.000 0.900 49 R CB 2.108 32.371 30.300 -0.062 0.000 1.223 49 R HN 0.606 nan 8.270 nan 0.000 0.466 50 Q N 2.069 121.818 119.800 -0.085 0.000 2.844 50 Q HA 0.107 4.447 4.340 0.000 0.000 0.235 50 Q C 0.426 176.395 176.000 -0.052 0.000 1.336 50 Q CA -0.004 55.753 55.803 -0.075 0.000 1.026 50 Q CB 0.645 29.341 28.738 -0.071 0.000 1.513 50 Q HN 0.874 nan 8.270 nan 0.000 0.577 51 S N 1.123 116.797 115.700 -0.044 0.000 2.444 51 S HA -0.195 4.275 4.470 0.000 0.000 0.225 51 S C 1.211 175.800 174.600 -0.019 0.000 1.042 51 S CA 1.236 59.421 58.200 -0.025 0.000 1.132 51 S CB -0.647 62.544 63.200 -0.014 0.000 1.099 51 S HN 0.547 nan 8.310 nan 0.000 0.417 52 S N 0.326 116.017 115.700 -0.016 0.000 2.632 52 S HA 0.636 5.106 4.470 0.000 0.000 0.267 52 S C 1.347 175.934 174.600 -0.020 0.000 1.193 52 S CA -0.063 58.131 58.200 -0.009 0.000 1.003 52 S CB 0.600 63.801 63.200 0.003 0.000 1.073 52 S HN 0.847 nan 8.310 nan 0.000 0.553 53 A N -0.077 122.736 122.820 -0.012 0.000 2.067 53 A HA 0.134 4.454 4.320 0.000 0.000 0.217 53 A C 1.544 179.102 177.584 -0.044 0.000 1.156 53 A CA 0.750 52.775 52.037 -0.020 0.000 0.683 53 A CB -0.346 18.654 19.000 -0.001 0.000 0.808 53 A HN 0.819 nan 8.150 nan 0.000 0.455 54 Q N -0.582 119.196 119.800 -0.037 0.000 2.110 54 Q HA 0.258 4.598 4.340 0.000 0.000 0.232 54 Q C -1.048 174.897 176.000 -0.091 0.000 0.810 54 Q CA -0.163 55.585 55.803 -0.090 0.000 1.083 54 Q CB 0.346 29.092 28.738 0.014 0.000 1.193 54 Q HN 0.645 nan 8.270 nan 0.000 0.471 55 N N 0.571 119.235 118.700 -0.059 0.000 2.284 55 N HA 0.496 5.236 4.740 0.000 0.000 0.289 55 N C -1.264 174.217 175.510 -0.048 0.000 1.179 55 N CA -0.734 52.294 53.050 -0.036 0.000 0.774 55 N CB 1.947 40.433 38.487 -0.001 0.000 1.548 55 N HN -0.103 nan 8.380 nan 0.000 0.473 56 R N 1.125 121.604 120.500 -0.035 0.000 2.599 56 R HA 0.392 4.732 4.340 0.000 0.000 0.295 56 R C -1.068 175.213 176.300 -0.032 0.000 0.963 56 R CA -0.744 55.316 56.100 -0.068 0.000 0.883 56 R CB 2.095 32.343 30.300 -0.086 0.000 1.171 56 R HN 0.392 nan 8.270 nan 0.000 0.450 57 K N 3.127 123.479 120.400 -0.081 0.000 2.502 57 K HA 0.270 4.590 4.320 0.000 0.000 0.254 57 K C -1.466 175.105 176.600 -0.049 0.000 0.947 57 K CA -0.541 55.742 56.287 -0.007 0.000 0.834 57 K CB 0.905 33.407 32.500 0.004 0.000 1.112 57 K HN 0.432 nan 8.250 nan 0.000 0.427 58 Y N 1.505 121.809 120.300 0.006 0.000 2.304 58 Y HA 0.235 4.785 4.550 0.000 0.000 0.328 58 Y C 0.276 176.186 175.900 0.016 0.000 1.123 58 Y CA -0.040 58.066 58.100 0.010 0.000 1.218 58 Y CB 2.048 40.509 38.460 0.002 0.000 1.207 58 Y HN 0.398 nan 8.280 nan 0.000 0.495 59 T N 5.518 120.171 114.554 0.165 0.000 2.864 59 T HA 0.585 4.935 4.350 0.000 0.000 0.299 59 T C -0.522 174.253 174.700 0.125 0.000 1.011 59 T CA -0.508 61.662 62.100 0.116 0.000 0.975 59 T CB 0.138 69.053 68.868 0.078 0.000 0.962 59 T HN 0.359 nan 8.240 nan 0.000 0.448 60 I N 2.891 123.526 120.570 0.110 0.000 2.530 60 I HA 0.596 4.766 4.170 0.000 0.000 0.297 60 I C -0.172 176.004 176.117 0.098 0.000 1.011 60 I CA -0.947 60.413 61.300 0.101 0.000 1.107 60 I CB 2.211 40.249 38.000 0.063 0.000 1.285 60 I HN 0.338 nan 8.210 nan 0.000 0.436 61 K N 5.179 125.648 120.400 0.116 0.000 2.468 61 K HA 0.780 5.100 4.320 0.000 0.000 0.252 61 K C -2.073 174.608 176.600 0.134 0.000 0.932 61 K CA -0.517 55.848 56.287 0.129 0.000 0.794 61 K CB 2.511 35.098 32.500 0.145 0.000 1.241 61 K HN 0.431 nan 8.250 nan 0.000 0.428 62 V N 2.738 122.727 119.914 0.125 0.000 2.709 62 V HA 0.395 4.515 4.120 0.000 0.000 0.308 62 V C -1.084 175.055 176.094 0.075 0.000 1.062 62 V CA -0.806 61.558 62.300 0.107 0.000 0.901 62 V CB 1.915 33.790 31.823 0.088 0.000 1.003 62 V HN 0.849 nan 8.190 nan 0.000 0.425 63 E N 2.509 122.727 120.200 0.030 0.000 2.185 63 E HA 0.550 4.900 4.350 0.000 0.000 0.261 63 E C -1.485 175.000 176.600 -0.192 0.000 0.879 63 E CA -0.486 55.833 56.400 -0.134 0.000 0.756 63 E CB 2.464 32.097 29.700 -0.112 0.000 1.152 63 E HN 0.451 nan 8.360 nan 0.000 0.416 64 V N 5.932 125.685 119.914 -0.268 0.000 2.347 64 V HA 0.352 4.472 4.120 0.000 0.000 0.280 64 V C -2.047 173.743 176.094 -0.506 0.000 1.021 64 V CA -1.604 60.463 62.300 -0.389 0.000 0.847 64 V CB 1.114 32.861 31.823 -0.127 0.000 0.990 64 V HN 0.555 nan 8.190 nan 0.000 0.444 65 P HA 0.420 nan 4.420 nan 0.000 0.287 65 P C -1.264 175.625 177.300 -0.685 0.000 1.270 65 P CA -1.026 61.704 63.100 -0.617 0.000 0.844 65 P CB 2.005 33.391 31.700 -0.523 0.000 1.068 66 K N 2.594 122.484 120.400 -0.851 0.000 2.357 66 K HA 0.268 4.588 4.320 0.000 0.000 0.251 66 K C -0.337 175.912 176.600 -0.586 0.000 1.069 66 K CA -0.821 54.885 56.287 -0.968 0.000 0.994 66 K CB -0.857 30.428 32.500 -2.025 0.000 1.411 66 K HN 0.317 nan 8.250 nan 0.000 0.450 67 V N 1.447 121.138 119.914 -0.371 0.000 2.763 67 V HA 0.698 4.818 4.120 0.000 0.000 0.306 67 V C 0.162 176.146 176.094 -0.184 0.000 1.059 67 V CA -0.037 62.124 62.300 -0.232 0.000 1.138 67 V CB 0.469 32.203 31.823 -0.148 0.000 0.940 67 V HN 0.739 nan 8.190 nan 0.000 0.489 68 A N 3.225 125.965 122.820 -0.134 0.000 2.610 68 A HA 0.796 5.116 4.320 0.000 0.000 0.291 68 A C -0.338 177.211 177.584 -0.059 0.000 1.086 68 A CA -0.558 51.425 52.037 -0.090 0.000 0.677 68 A CB 1.662 20.608 19.000 -0.089 0.000 1.278 68 A HN 0.947 nan 8.150 nan 0.000 0.414 69 T N 1.614 116.145 114.554 -0.038 0.000 2.772 69 T HA 0.545 4.895 4.350 0.000 0.000 0.288 69 T C -0.404 174.286 174.700 -0.017 0.000 0.994 69 T CA -0.113 61.972 62.100 -0.026 0.000 0.951 69 T CB 1.014 69.870 68.868 -0.020 0.000 0.933 69 T HN 0.640 nan 8.240 nan 0.000 0.447 70 Q N 2.140 121.932 119.800 -0.014 0.000 2.312 70 Q HA 0.439 4.779 4.340 0.000 0.000 0.263 70 Q C -0.911 175.088 176.000 -0.003 0.000 0.995 70 Q CA -0.625 55.175 55.803 -0.006 0.000 0.853 70 Q CB 1.146 29.882 28.738 -0.003 0.000 1.300 70 Q HN 0.483 nan 8.270 nan 0.000 0.448 71 T N 3.440 117.994 114.554 0.000 0.000 2.891 71 T HA 0.307 4.657 4.350 0.000 0.000 0.315 71 T C -0.753 173.949 174.700 0.003 0.000 1.054 71 T CA -0.320 61.781 62.100 0.001 0.000 0.958 71 T CB 0.252 69.121 68.868 0.002 0.000 1.008 71 T HN 0.341 nan 8.240 nan 0.000 0.521 72 V N 2.888 122.804 119.914 0.003 0.000 2.328 72 V HA 0.592 4.712 4.120 0.000 0.000 0.278 72 V C 1.184 177.280 176.094 0.004 0.000 1.021 72 V CA -0.509 61.794 62.300 0.004 0.000 0.838 72 V CB 0.785 32.611 31.823 0.005 0.000 0.999 72 V HN 1.074 nan 8.190 nan 0.000 0.447 73 G N 3.831 112.634 108.800 0.004 0.000 2.221 73 G HA2 0.039 3.999 3.960 0.000 0.000 0.265 73 G HA3 0.039 3.999 3.960 0.000 0.000 0.265 73 G C 1.103 176.005 174.900 0.003 0.000 1.041 73 G CA 0.505 45.607 45.100 0.004 0.000 0.807 73 G HN 2.250 nan 8.290 nan 0.000 0.502 74 G N -3.328 105.474 108.800 0.003 0.000 2.179 74 G HA2 0.004 3.964 3.960 0.000 0.000 0.260 74 G HA3 0.004 3.964 3.960 0.000 0.000 0.260 74 G C 0.331 175.232 174.900 0.001 0.000 0.977 74 G CA 0.668 45.769 45.100 0.002 0.000 0.641 74 G HN 1.750 nan 8.290 nan 0.000 0.533 75 V N 0.565 120.480 119.914 0.001 0.000 2.555 75 V HA 0.525 4.645 4.120 0.000 0.000 0.302 75 V C 0.134 176.227 176.094 -0.001 0.000 1.038 75 V CA -1.133 61.167 62.300 0.000 0.000 0.887 75 V CB 1.917 33.740 31.823 0.000 0.000 0.991 75 V HN 0.339 nan 8.190 nan 0.000 0.434 76 E N 4.341 124.540 120.200 -0.002 0.000 2.259 76 E HA 0.597 4.947 4.350 0.000 0.000 0.281 76 E C -1.259 175.338 176.600 -0.005 0.000 1.027 76 E CA -0.333 56.065 56.400 -0.004 0.000 0.838 76 E CB 1.563 31.260 29.700 -0.005 0.000 1.066 76 E HN 0.437 nan 8.360 nan 0.000 0.401 77 L N 4.460 125.679 121.223 -0.007 0.000 2.381 77 L HA 0.433 4.773 4.340 0.000 0.000 0.268 77 L C -2.326 174.536 176.870 -0.014 0.000 0.997 77 L CA -2.481 52.354 54.840 -0.008 0.000 0.818 77 L CB 2.232 44.287 42.059 -0.005 0.000 1.310 77 L HN 0.348 nan 8.230 nan 0.000 0.416 78 P HA 0.174 nan 4.420 nan 0.000 0.276 78 P C -0.840 176.442 177.300 -0.029 0.000 1.253 78 P CA 0.059 63.145 63.100 -0.024 0.000 0.766 78 P CB 2.273 33.960 31.700 -0.021 0.000 0.845 79 V N 2.750 122.639 119.914 -0.042 0.000 3.103 79 V HA 0.829 4.949 4.120 0.000 0.000 0.311 79 V C -1.491 174.554 176.094 -0.083 0.000 1.322 79 V CA -1.086 61.186 62.300 -0.046 0.000 1.063 79 V CB 2.272 34.078 31.823 -0.029 0.000 1.090 79 V HN 0.613 nan 8.190 nan 0.000 0.462 80 A N 0.798 123.564 122.820 -0.091 0.000 2.304 80 A HA 0.809 5.129 4.320 0.000 0.000 0.314 80 A C 0.765 178.264 177.584 -0.141 0.000 1.187 80 A CA 0.178 52.117 52.037 -0.163 0.000 0.810 80 A CB 1.307 20.203 19.000 -0.173 0.000 1.183 80 A HN 1.829 nan 8.150 nan 0.000 0.487 81 A N 3.053 125.737 122.820 -0.227 0.000 1.940 81 A HA 0.207 4.527 4.320 0.000 0.000 0.219 81 A C 0.840 178.458 177.584 0.057 0.000 1.176 81 A CA 1.775 53.744 52.037 -0.114 0.000 0.631 81 A CB -0.398 18.491 19.000 -0.185 0.000 0.814 81 A HN 1.536 nan 8.150 nan 0.000 0.446 82 W N -3.950 117.328 121.300 -0.036 0.000 2.929 82 W HA 0.683 5.343 4.660 0.000 0.000 0.363 82 W C -1.238 175.228 176.519 -0.089 0.000 1.168 82 W CA -1.169 56.159 57.345 -0.028 0.000 1.163 82 W CB 0.292 29.746 29.460 -0.010 0.000 1.455 82 W HN -0.084 nan 8.180 nan 0.000 0.568 83 R N 0.914 121.611 120.500 0.329 0.000 2.725 83 R HA 0.546 4.886 4.340 0.000 0.000 0.277 83 R C -0.873 175.422 176.300 -0.009 0.000 0.987 83 R CA -0.801 55.277 56.100 -0.037 0.000 0.901 83 R CB 2.572 32.625 30.300 -0.413 0.000 1.207 83 R HN 0.404 nan 8.270 nan 0.000 0.463 84 S N 1.524 117.149 115.700 -0.126 0.000 2.475 84 S HA 0.527 4.997 4.470 0.000 0.000 0.298 84 S C -1.416 173.008 174.600 -0.293 0.000 1.119 84 S CA -0.448 57.734 58.200 -0.031 0.000 1.085 84 S CB 0.447 63.715 63.200 0.113 0.000 1.028 84 S HN 0.400 nan 8.310 nan 0.000 0.489 85 Y N 3.377 123.724 120.300 0.079 0.000 2.364 85 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 85 Y C -0.308 175.625 175.900 0.054 0.000 0.975 85 Y CA -0.990 57.147 58.100 0.062 0.000 1.089 85 Y CB 1.550 40.042 38.460 0.054 0.000 1.192 85 Y HN 0.510 nan 8.280 nan 0.000 0.454 86 L N 3.049 124.382 121.223 0.184 0.000 2.319 86 L HA 0.653 4.993 4.340 0.000 0.000 0.281 86 L C -0.871 176.075 176.870 0.126 0.000 1.005 86 L CA -0.200 54.716 54.840 0.126 0.000 0.828 86 L CB 1.239 43.350 42.059 0.087 0.000 1.227 86 L HN 0.505 nan 8.230 nan 0.000 0.415 87 S N 7.032 122.796 115.700 0.106 0.000 2.596 87 S HA 0.766 5.236 4.470 0.000 0.000 0.318 87 S C -0.458 174.181 174.600 0.066 0.000 1.097 87 S CA -0.655 57.599 58.200 0.089 0.000 1.080 87 S CB 1.077 64.323 63.200 0.077 0.000 0.991 87 S HN 0.723 nan 8.310 nan 0.000 0.471 88 M N 1.668 121.306 119.600 0.063 0.000 2.464 88 M HA 0.712 5.192 4.480 0.000 0.000 0.308 88 M C -1.173 175.163 176.300 0.059 0.000 1.127 88 M CA -0.593 54.737 55.300 0.051 0.000 0.913 88 M CB 2.026 34.648 32.600 0.036 0.000 1.689 88 M HN 0.278 nan 8.290 nan 0.000 0.445 89 E N 2.263 122.495 120.200 0.054 0.000 2.199 89 E HA 0.594 4.944 4.350 0.000 0.000 0.265 89 E C -1.997 174.642 176.600 0.065 0.000 0.882 89 E CA -0.810 55.630 56.400 0.067 0.000 0.759 89 E CB 2.766 32.498 29.700 0.055 0.000 1.148 89 E HN 0.656 nan 8.360 nan 0.000 0.412 90 L N 3.023 124.305 121.223 0.098 0.000 2.319 90 L HA 0.459 4.799 4.340 0.000 0.000 0.281 90 L C -1.042 175.908 176.870 0.133 0.000 1.005 90 L CA -0.060 54.835 54.840 0.090 0.000 0.828 90 L CB 1.822 43.911 42.059 0.051 0.000 1.227 90 L HN 0.386 nan 8.230 nan 0.000 0.415 91 T N 6.866 121.473 114.554 0.089 0.000 2.756 91 T HA 0.601 4.951 4.350 0.000 0.000 0.290 91 T C -0.140 174.609 174.700 0.081 0.000 0.985 91 T CA -0.011 62.139 62.100 0.084 0.000 0.955 91 T CB 0.253 69.155 68.868 0.055 0.000 0.930 91 T HN 0.406 nan 8.240 nan 0.000 0.451 92 I N 6.479 127.108 120.570 0.098 0.000 2.406 92 I HA 0.359 4.529 4.170 0.000 0.000 0.290 92 I C -2.063 174.087 176.117 0.055 0.000 0.999 92 I CA -2.795 58.556 61.300 0.085 0.000 1.124 92 I CB 2.302 40.372 38.000 0.118 0.000 1.289 92 I HN 0.326 nan 8.210 nan 0.000 0.441 93 P HA 0.084 nan 4.420 nan 0.000 0.269 93 P C 0.946 178.213 177.300 -0.056 0.000 1.215 93 P CA -0.097 63.031 63.100 0.046 0.000 0.780 93 P CB 0.950 32.758 31.700 0.180 0.000 0.898 94 I N -2.402 118.005 120.570 -0.271 0.000 2.756 94 I HA -0.147 4.023 4.170 0.000 0.000 0.262 94 I C 1.053 176.941 176.117 -0.381 0.000 1.225 94 I CA 1.265 62.344 61.300 -0.367 0.000 1.472 94 I CB -0.929 36.765 38.000 -0.510 0.000 1.094 94 I HN -0.021 nan 8.210 nan 0.000 0.454 95 F N 2.480 122.440 119.950 0.017 0.000 2.748 95 F HA 0.367 4.894 4.527 0.000 0.000 0.299 95 F C 1.834 177.643 175.800 0.015 0.000 1.154 95 F CA -0.136 57.872 58.000 0.014 0.000 1.446 95 F CB -0.731 38.275 39.000 0.011 0.000 1.112 95 F HN 0.018 nan 8.300 nan 0.000 0.584 96 A N 0.603 123.496 122.820 0.122 0.000 2.488 96 A HA 0.363 4.683 4.320 0.000 0.000 0.249 96 A C 0.712 178.334 177.584 0.062 0.000 1.083 96 A CA -0.027 52.063 52.037 0.088 0.000 0.768 96 A CB -0.191 18.847 19.000 0.065 0.000 1.017 96 A HN 0.167 nan 8.150 nan 0.000 0.496 97 T N 2.030 116.619 114.554 0.057 0.000 2.788 97 T HA 0.115 4.465 4.350 0.000 0.000 0.280 97 T C 1.431 176.149 174.700 0.030 0.000 0.984 97 T CA -0.277 61.849 62.100 0.042 0.000 0.972 97 T CB 0.481 69.372 68.868 0.039 0.000 1.039 97 T HN 0.697 nan 8.240 nan 0.000 0.530 98 N N 1.041 119.755 118.700 0.023 0.000 2.166 98 N HA -0.107 4.633 4.740 0.000 0.000 0.186 98 N C 2.250 177.766 175.510 0.009 0.000 1.019 98 N CA 1.453 54.513 53.050 0.016 0.000 0.856 98 N CB -0.476 38.019 38.487 0.014 0.000 0.993 98 N HN 0.633 nan 8.380 nan 0.000 0.426 99 S N 0.243 115.950 115.700 0.011 0.000 2.382 99 S HA -0.091 4.379 4.470 0.000 0.000 0.228 99 S C 1.395 175.999 174.600 0.007 0.000 1.027 99 S CA 1.039 59.243 58.200 0.007 0.000 0.991 99 S CB -0.303 62.903 63.200 0.009 0.000 0.823 99 S HN 0.135 nan 8.310 nan 0.000 0.469 100 D N 1.123 121.532 120.400 0.015 0.000 2.144 100 D HA -0.015 4.625 4.640 0.000 0.000 0.199 100 D C 1.993 178.298 176.300 0.008 0.000 0.984 100 D CA 1.028 55.038 54.000 0.018 0.000 0.834 100 D CB -0.632 40.188 40.800 0.034 0.000 0.955 100 D HN 0.464 nan 8.370 nan 0.000 0.465 101 C N 0.703 120.006 119.300 0.005 0.000 2.457 101 C HA -0.015 4.445 4.460 0.000 0.000 0.278 101 C C 2.525 177.496 174.990 -0.030 0.000 1.309 101 C CA 0.113 59.124 59.018 -0.012 0.000 1.735 101 C CB -0.638 27.097 27.740 -0.007 0.000 1.992 101 C HN 0.396 nan 8.230 nan 0.000 0.493 102 E N 0.442 120.629 120.200 -0.023 0.000 2.153 102 E HA -0.216 4.134 4.350 0.000 0.000 0.194 102 E C 1.925 178.508 176.600 -0.029 0.000 0.988 102 E CA 0.856 57.238 56.400 -0.029 0.000 0.811 102 E CB -0.181 29.508 29.700 -0.020 0.000 0.746 102 E HN 0.429 nan 8.360 nan 0.000 0.466 103 L N 0.812 122.023 121.223 -0.020 0.000 2.046 103 L HA -0.161 4.179 4.340 0.000 0.000 0.208 103 L C 2.015 178.871 176.870 -0.024 0.000 1.077 103 L CA 1.440 56.270 54.840 -0.017 0.000 0.747 103 L CB -0.224 41.830 42.059 -0.008 0.000 0.896 103 L HN 0.151 nan 8.230 nan 0.000 0.432 104 I N -2.058 118.494 120.570 -0.029 0.000 2.226 104 I HA -0.286 3.884 4.170 0.000 0.000 0.245 104 I C 2.303 178.386 176.117 -0.056 0.000 1.100 104 I CA 0.970 62.246 61.300 -0.039 0.000 1.374 104 I CB -0.419 37.552 38.000 -0.047 0.000 1.057 104 I HN 0.026 nan 8.210 nan 0.000 0.413 105 V N 1.007 120.880 119.914 -0.068 0.000 2.295 105 V HA -0.297 3.823 4.120 0.000 0.000 0.246 105 V C 2.434 178.493 176.094 -0.059 0.000 1.049 105 V CA 1.905 64.157 62.300 -0.079 0.000 1.024 105 V CB -0.704 31.068 31.823 -0.086 0.000 0.648 105 V HN 0.380 nan 8.190 nan 0.000 0.447 106 K N 0.149 120.522 120.400 -0.045 0.000 2.103 106 K HA -0.159 4.161 4.320 0.000 0.000 0.207 106 K C 2.281 178.863 176.600 -0.031 0.000 1.048 106 K CA 1.483 57.749 56.287 -0.035 0.000 0.930 106 K CB -0.429 32.055 32.500 -0.027 0.000 0.716 106 K HN 0.496 nan 8.250 nan 0.000 0.444 107 A N 1.230 124.032 122.820 -0.030 0.000 1.902 107 A HA -0.161 4.159 4.320 0.000 0.000 0.217 107 A C 2.116 179.684 177.584 -0.027 0.000 1.181 107 A CA 1.487 53.509 52.037 -0.025 0.000 0.623 107 A CB -0.431 18.556 19.000 -0.021 0.000 0.818 107 A HN 0.181 nan 8.150 nan 0.000 0.443 108 M N -0.842 118.737 119.600 -0.036 0.000 2.213 108 M HA -0.207 4.273 4.480 0.000 0.000 0.263 108 M C 2.361 178.640 176.300 -0.035 0.000 1.062 108 M CA 1.503 56.781 55.300 -0.037 0.000 1.105 108 M CB -0.454 32.114 32.600 -0.053 0.000 1.385 108 M HN 0.518 nan 8.290 nan 0.000 0.417 109 Q N -0.237 119.541 119.800 -0.038 0.000 2.083 109 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 109 Q C 2.272 178.258 176.000 -0.024 0.000 0.969 109 Q CA 1.365 57.148 55.803 -0.033 0.000 0.838 109 Q CB -0.362 28.354 28.738 -0.037 0.000 0.900 109 Q HN 0.654 nan 8.270 nan 0.000 0.436 110 G N 1.211 109.998 108.800 -0.023 0.000 2.422 110 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 110 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 110 G C 1.416 176.306 174.900 -0.016 0.000 1.140 110 G CA 0.403 45.492 45.100 -0.018 0.000 0.775 110 G HN 0.220 nan 8.290 nan 0.000 0.545 111 L N 0.176 121.389 121.223 -0.017 0.000 2.042 111 L HA 0.069 4.409 4.340 0.000 0.000 0.210 111 L C 2.221 179.084 176.870 -0.011 0.000 1.076 111 L CA 1.572 56.404 54.840 -0.013 0.000 0.749 111 L CB -0.127 41.924 42.059 -0.013 0.000 0.893 111 L HN 0.203 nan 8.230 nan 0.000 0.432 112 L N -0.962 120.254 121.223 -0.012 0.000 2.640 112 L HA 0.127 4.467 4.340 0.000 0.000 0.230 112 L C 0.899 177.764 176.870 -0.008 0.000 1.123 112 L CA -0.248 54.587 54.840 -0.007 0.000 0.900 112 L CB -0.408 41.648 42.059 -0.006 0.000 1.146 112 L HN 0.087 nan 8.230 nan 0.000 0.484 113 K N 1.515 121.908 120.400 -0.011 0.000 2.436 113 K HA -0.021 4.299 4.320 0.000 0.000 0.275 113 K C -0.176 176.419 176.600 -0.008 0.000 0.999 113 K CA -0.319 55.962 56.287 -0.010 0.000 0.980 113 K CB 0.544 33.036 32.500 -0.012 0.000 0.919 113 K HN -0.005 nan 8.250 nan 0.000 0.484 114 D N 2.155 122.551 120.400 -0.007 0.000 2.525 114 D HA -0.016 4.624 4.640 0.000 0.000 0.235 114 D C 1.110 177.405 176.300 -0.008 0.000 1.137 114 D CA 1.810 55.806 54.000 -0.005 0.000 0.868 114 D CB 0.863 41.660 40.800 -0.004 0.000 1.180 114 D HN 0.875 nan 8.370 nan 0.000 0.465 115 G N 2.699 111.494 108.800 -0.008 0.000 2.299 115 G HA2 -0.283 3.677 3.960 0.000 0.000 0.237 115 G HA3 -0.283 3.677 3.960 0.000 0.000 0.237 115 G C 0.558 175.447 174.900 -0.018 0.000 1.027 115 G CA -0.162 44.931 45.100 -0.013 0.000 0.619 115 G HN 0.524 nan 8.290 nan 0.000 0.513 116 N N 2.328 121.018 118.700 -0.017 0.000 2.479 116 N HA 0.336 5.076 4.740 0.000 0.000 0.257 116 N C -0.491 175.004 175.510 -0.025 0.000 1.232 116 N CA -1.047 51.990 53.050 -0.021 0.000 0.920 116 N CB 1.029 39.506 38.487 -0.017 0.000 1.105 116 N HN 0.182 nan 8.380 nan 0.000 0.444 117 P HA -0.256 nan 4.420 nan 0.000 0.218 117 P C 1.399 178.682 177.300 -0.029 0.000 1.165 117 P CA 1.605 64.680 63.100 -0.043 0.000 0.922 117 P CB 0.259 31.930 31.700 -0.048 0.000 0.794 118 I N 0.867 121.426 120.570 -0.017 0.000 2.099 118 I HA -0.151 4.019 4.170 0.000 0.000 0.239 118 I C -0.133 175.984 176.117 0.000 0.000 1.066 118 I CA 2.180 63.476 61.300 -0.006 0.000 1.324 118 I CB -2.119 35.880 38.000 -0.002 0.000 1.037 118 I HN 0.079 nan 8.210 nan 0.000 0.401 119 P HA -0.096 nan 4.420 nan 0.000 0.220 119 P C 1.558 178.862 177.300 0.007 0.000 1.148 119 P CA 1.431 64.534 63.100 0.006 0.000 0.803 119 P CB -0.000 31.702 31.700 0.003 0.000 0.782 120 S N 0.593 116.292 115.700 -0.002 0.000 2.355 120 S HA -0.073 4.397 4.470 0.000 0.000 0.222 120 S C 2.286 176.892 174.600 0.009 0.000 1.031 120 S CA 1.357 59.556 58.200 -0.002 0.000 0.993 120 S CB -1.031 62.158 63.200 -0.019 0.000 0.859 120 S HN 0.201 nan 8.310 nan 0.000 0.453 121 A N 1.730 124.554 122.820 0.008 0.000 1.883 121 A HA -0.078 4.242 4.320 0.000 0.000 0.217 121 A C 2.097 179.703 177.584 0.036 0.000 1.186 121 A CA 1.373 53.428 52.037 0.031 0.000 0.624 121 A CB -0.867 18.150 19.000 0.029 0.000 0.822 121 A HN 0.467 nan 8.150 nan 0.000 0.444 122 I N -0.111 120.475 120.570 0.027 0.000 2.127 122 I HA -0.319 3.851 4.170 0.000 0.000 0.241 122 I C 2.847 178.981 176.117 0.029 0.000 1.075 122 I CA 1.309 62.626 61.300 0.027 0.000 1.334 122 I CB -0.388 37.628 38.000 0.026 0.000 1.040 122 I HN 0.352 nan 8.210 nan 0.000 0.405 123 A N 0.274 123.110 122.820 0.028 0.000 2.172 123 A HA 0.095 4.415 4.320 0.000 0.000 0.216 123 A C 2.057 179.660 177.584 0.031 0.000 1.154 123 A CA 1.559 53.614 52.037 0.030 0.000 0.701 123 A CB -0.489 18.526 19.000 0.026 0.000 0.789 123 A HN 0.474 nan 8.150 nan 0.000 0.465 124 A N -1.243 121.598 122.820 0.035 0.000 2.503 124 A HA 0.351 4.671 4.320 0.000 0.000 0.263 124 A C 0.566 178.173 177.584 0.038 0.000 1.258 124 A CA 0.006 52.066 52.037 0.039 0.000 0.936 124 A CB -0.180 18.851 19.000 0.052 0.000 1.070 124 A HN 0.364 nan 8.150 nan 0.000 0.522 125 N N 0.643 119.360 118.700 0.030 0.000 2.738 125 N HA -0.154 4.586 4.740 0.000 0.000 0.249 125 N C 0.006 175.532 175.510 0.027 0.000 1.047 125 N CA 1.273 54.334 53.050 0.018 0.000 0.707 125 N CB -1.223 37.267 38.487 0.004 0.000 0.937 125 N HN 0.919 nan 8.380 nan 0.000 0.545 126 S N -2.451 113.280 115.700 0.052 0.000 2.720 126 S HA 0.877 5.347 4.470 0.000 0.000 0.287 126 S C 0.374 175.032 174.600 0.097 0.000 1.168 126 S CA -0.118 58.130 58.200 0.079 0.000 0.832 126 S CB 2.407 65.698 63.200 0.151 0.000 1.166 126 S HN 0.229 nan 8.310 nan 0.000 0.493 127 G N -0.433 108.448 108.800 0.136 0.000 2.642 127 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 127 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 127 G C -1.166 173.857 174.900 0.205 0.000 1.345 127 G CA -0.879 44.300 45.100 0.132 0.000 1.043 127 G HN 0.586 nan 8.290 nan 0.000 0.528 128 I N 0.517 121.169 120.570 0.137 0.000 2.365 128 I HA 0.485 4.655 4.170 0.000 0.000 0.291 128 I C -0.280 175.931 176.117 0.156 0.000 1.004 128 I CA -0.266 61.074 61.300 0.067 0.000 1.311 128 I CB 0.803 38.810 38.000 0.013 0.000 1.401 128 I HN 0.552 nan 8.210 nan 0.000 0.491 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758