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 3ltv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGcTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 M N 1.646 121.271 119.600 0.042 0.000 2.383 2 M HA 0.572 5.052 4.480 -0.000 0.000 0.325 2 M C -0.304 176.037 176.300 0.068 0.000 1.092 2 M CA -0.060 55.267 55.300 0.046 0.000 0.961 2 M CB 2.495 35.118 32.600 0.039 0.000 1.672 2 M HN 0.614 nan 8.290 nan 0.000 0.438 3 K N 1.325 121.768 120.400 0.071 0.000 2.426 3 K HA 0.927 5.247 4.320 -0.000 0.000 0.251 3 K C -1.492 175.174 176.600 0.110 0.000 0.941 3 K CA -0.819 55.534 56.287 0.110 0.000 0.808 3 K CB 2.650 35.211 32.500 0.102 0.000 1.265 3 K HN 0.750 nan 8.250 nan 0.000 0.432 4 A N 1.167 124.100 122.820 0.190 0.000 2.587 4 A HA 0.804 5.123 4.320 -0.000 0.000 0.293 4 A C -1.764 176.023 177.584 0.339 0.000 1.087 4 A CA -0.709 51.416 52.037 0.147 0.000 0.692 4 A CB 1.999 20.945 19.000 -0.090 0.000 1.291 4 A HN 0.408 nan 8.150 nan 0.000 0.407 5 V N -0.367 119.678 119.914 0.218 0.000 3.049 5 V HA 0.728 4.848 4.120 -0.000 0.000 0.309 5 V C -1.447 174.735 176.094 0.147 0.000 1.148 5 V CA -0.310 62.104 62.300 0.189 0.000 0.990 5 V CB 1.870 33.719 31.823 0.043 0.000 1.039 5 V HN 1.737 nan 8.190 nan 0.000 0.430 6 C N 5.396 124.772 119.300 0.126 0.000 2.516 6 C HA 0.737 5.197 4.460 -0.000 0.000 0.338 6 C C -0.842 174.154 174.990 0.010 0.000 1.132 6 C CA -0.366 58.714 59.018 0.103 0.000 1.310 6 C CB 0.675 28.564 27.740 0.249 0.000 1.898 6 C HN 0.806 nan 8.230 nan 0.000 0.452 7 V N 7.640 127.551 119.914 -0.006 0.000 2.364 7 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 7 V C 0.068 176.156 176.094 -0.009 0.000 1.036 7 V CA -0.130 62.159 62.300 -0.018 0.000 0.880 7 V CB 1.175 32.987 31.823 -0.018 0.000 0.991 7 V HN 0.731 nan 8.190 nan 0.000 0.460 8 L N 6.998 128.216 121.223 -0.007 0.000 2.260 8 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 8 L C 0.139 176.997 176.870 -0.019 0.000 1.057 8 L CA -0.316 54.518 54.840 -0.010 0.000 0.811 8 L CB 0.566 42.629 42.059 0.007 0.000 1.184 8 L HN 0.474 nan 8.230 nan 0.000 0.429 9 K N 2.509 122.893 120.400 -0.026 0.000 2.267 9 K HA 0.831 5.151 4.320 -0.000 0.000 0.246 9 K C -0.028 176.551 176.600 -0.035 0.000 0.954 9 K CA -0.630 55.640 56.287 -0.027 0.000 0.824 9 K CB 2.426 34.912 32.500 -0.023 0.000 1.167 9 K HN 0.635 nan 8.250 nan 0.000 0.431 10 G N -0.196 108.585 108.800 -0.033 0.000 2.798 10 G HA2 0.262 4.222 3.960 -0.000 0.000 0.286 10 G HA3 0.262 4.222 3.960 -0.000 0.000 0.286 10 G C -0.450 174.434 174.900 -0.026 0.000 1.389 10 G CA -0.474 44.605 45.100 -0.036 0.000 0.894 10 G HN 0.413 nan 8.290 nan 0.000 0.488 11 D N -0.497 119.889 120.400 -0.024 0.000 2.333 11 D HA 0.097 4.736 4.640 -0.000 0.000 0.208 11 D C 1.538 177.830 176.300 -0.013 0.000 0.984 11 D CA 0.796 54.786 54.000 -0.016 0.000 0.873 11 D CB 0.768 41.560 40.800 -0.014 0.000 0.935 11 D HN 0.380 nan 8.370 nan 0.000 0.521 12 G N 1.331 110.122 108.800 -0.014 0.000 2.782 12 G HA2 0.244 4.203 3.960 -0.000 0.000 0.201 12 G HA3 0.244 4.203 3.960 -0.000 0.000 0.201 12 G C -1.589 173.303 174.900 -0.013 0.000 1.374 12 G CA -0.434 44.660 45.100 -0.010 0.000 1.039 12 G HN -0.088 nan 8.290 nan 0.000 0.576 13 P HA 0.142 nan 4.420 nan 0.000 0.249 13 P C 0.034 177.320 177.300 -0.023 0.000 1.229 13 P CA 0.074 63.166 63.100 -0.014 0.000 0.788 13 P CB 0.289 31.984 31.700 -0.009 0.000 1.072 14 V N 2.559 122.454 119.914 -0.032 0.000 2.498 14 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 14 V C 0.492 176.564 176.094 -0.038 0.000 1.048 14 V CA -0.027 62.245 62.300 -0.046 0.000 0.967 14 V CB 0.780 32.561 31.823 -0.069 0.000 0.988 14 V HN 0.262 nan 8.190 nan 0.000 0.473 15 Q N 3.728 123.507 119.800 -0.035 0.000 2.511 15 Q HA 0.884 5.224 4.340 -0.000 0.000 0.289 15 Q C -0.532 175.453 176.000 -0.025 0.000 1.021 15 Q CA -0.917 54.870 55.803 -0.027 0.000 0.785 15 Q CB 2.850 31.576 28.738 -0.021 0.000 1.472 15 Q HN 0.820 nan 8.270 nan 0.000 0.411 16 G N -0.003 108.787 108.800 -0.018 0.000 2.506 16 G HA2 0.560 4.520 3.960 -0.000 0.000 0.292 16 G HA3 0.560 4.520 3.960 -0.000 0.000 0.292 16 G C -1.615 173.273 174.900 -0.019 0.000 1.425 16 G CA -0.507 44.584 45.100 -0.016 0.000 0.788 16 G HN 0.509 nan 8.290 nan 0.000 0.490 17 T N 1.046 115.581 114.554 -0.031 0.000 2.928 17 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 17 T C -0.641 173.985 174.700 -0.122 0.000 1.000 17 T CA -0.375 61.677 62.100 -0.080 0.000 0.989 17 T CB 1.138 69.958 68.868 -0.080 0.000 1.005 17 T HN 0.439 nan 8.240 nan 0.000 0.442 18 I N 3.627 124.088 120.570 -0.181 0.000 2.436 18 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 18 I C -0.167 175.711 176.117 -0.399 0.000 1.010 18 I CA -0.732 60.428 61.300 -0.234 0.000 1.098 18 I CB 1.770 39.676 38.000 -0.156 0.000 1.266 18 I HN 0.609 nan 8.210 nan 0.000 0.434 19 H N 5.960 124.905 119.070 -0.208 0.000 2.457 19 H HA 0.509 5.065 4.556 0.000 0.000 0.335 19 H C -1.160 174.017 175.328 -0.253 0.000 1.115 19 H CA -0.255 55.733 56.048 -0.100 0.000 1.219 19 H CB 1.963 31.709 29.762 -0.027 0.000 1.471 19 H HN 0.313 nan 8.280 nan 0.000 0.491 20 F N 0.879 120.919 119.950 0.150 0.000 2.495 20 F HA 0.298 4.825 4.527 -0.000 0.000 0.327 20 F C 0.421 176.275 175.800 0.091 0.000 1.103 20 F CA -0.671 57.392 58.000 0.104 0.000 0.949 20 F CB 2.243 41.285 39.000 0.071 0.000 1.142 20 F HN 0.452 nan 8.300 nan 0.000 0.457 21 E N 2.663 123.007 120.200 0.239 0.000 2.275 21 E HA 0.308 4.657 4.350 -0.000 0.000 0.270 21 E C -1.748 174.931 176.600 0.130 0.000 0.882 21 E CA -0.696 55.797 56.400 0.156 0.000 0.758 21 E CB 1.985 31.745 29.700 0.100 0.000 1.195 21 E HN 0.716 nan 8.360 nan 0.000 0.419 22 Q N 3.831 123.695 119.800 0.106 0.000 2.337 22 Q HA 0.272 4.612 4.340 -0.000 0.000 0.270 22 Q C -0.143 175.893 176.000 0.060 0.000 1.043 22 Q CA -0.430 55.423 55.803 0.084 0.000 0.794 22 Q CB 1.715 30.504 28.738 0.084 0.000 1.281 22 Q HN 0.575 nan 8.270 nan 0.000 0.446 23 K N 1.331 121.760 120.400 0.050 0.000 2.186 23 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 23 K C -0.181 176.439 176.600 0.032 0.000 1.052 23 K CA 1.098 57.407 56.287 0.038 0.000 0.965 23 K CB 0.480 32.999 32.500 0.032 0.000 0.746 23 K HN 0.579 nan 8.250 nan 0.000 0.457 24 A N -1.565 121.274 122.820 0.033 0.000 2.581 24 A HA 0.343 4.663 4.320 -0.000 0.000 0.290 24 A C 0.468 178.069 177.584 0.029 0.000 1.119 24 A CA -0.553 51.500 52.037 0.027 0.000 0.670 24 A CB 0.820 19.832 19.000 0.021 0.000 1.280 24 A HN -0.014 nan 8.150 nan 0.000 0.425 25 S N -0.168 115.545 115.700 0.022 0.000 2.387 25 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 25 S C 1.846 176.458 174.600 0.021 0.000 1.035 25 S CA 2.258 60.471 58.200 0.020 0.000 1.014 25 S CB -0.328 62.879 63.200 0.011 0.000 0.836 25 S HN 1.308 nan 8.310 nan 0.000 0.466 26 G N 1.343 110.154 108.800 0.018 0.000 2.464 26 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 26 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 26 G C 0.463 175.380 174.900 0.028 0.000 1.138 26 G CA 0.129 45.240 45.100 0.017 0.000 0.793 26 G HN 0.341 nan 8.290 nan 0.000 0.539 27 E N 0.867 121.087 120.200 0.034 0.000 2.318 27 E HA 0.278 4.628 4.350 -0.000 0.000 0.265 27 E C -2.383 174.251 176.600 0.056 0.000 1.069 27 E CA -2.220 54.205 56.400 0.041 0.000 0.893 27 E CB 0.691 30.414 29.700 0.038 0.000 1.076 27 E HN -0.030 nan 8.360 nan 0.000 0.414 28 P HA -0.038 nan 4.420 nan 0.000 0.268 28 P C -0.524 176.830 177.300 0.090 0.000 1.208 28 P CA 0.033 63.178 63.100 0.075 0.000 0.777 28 P CB 0.421 32.159 31.700 0.063 0.000 0.875 29 V N 2.831 122.815 119.914 0.116 0.000 2.465 29 V HA 0.185 4.305 4.120 -0.000 0.000 0.279 29 V C 0.339 176.513 176.094 0.134 0.000 1.045 29 V CA -0.392 61.998 62.300 0.150 0.000 0.938 29 V CB 1.445 33.395 31.823 0.213 0.000 0.986 29 V HN 0.203 nan 8.190 nan 0.000 0.467 30 V N 6.434 126.419 119.914 0.118 0.000 2.398 30 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 30 V C -0.322 175.802 176.094 0.050 0.000 1.026 30 V CA -0.469 61.876 62.300 0.075 0.000 0.868 30 V CB 1.427 33.281 31.823 0.052 0.000 0.982 30 V HN 0.591 nan 8.190 nan 0.000 0.443 31 L N 5.196 126.419 121.223 -0.000 0.000 2.322 31 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 31 L C 0.234 177.050 176.870 -0.091 0.000 1.014 31 L CA 0.436 55.203 54.840 -0.121 0.000 0.815 31 L CB 2.037 44.015 42.059 -0.136 0.000 1.247 31 L HN 0.863 nan 8.230 nan 0.000 0.421 32 S N 0.517 116.157 115.700 -0.099 0.000 2.685 32 S HA 1.042 5.512 4.470 -0.000 0.000 0.282 32 S C -0.288 174.293 174.600 -0.032 0.000 1.159 32 S CA -0.211 57.957 58.200 -0.053 0.000 0.833 32 S CB 2.149 65.338 63.200 -0.019 0.000 1.151 32 S HN 1.258 nan 8.310 nan 0.000 0.485 33 G N -0.213 108.582 108.800 -0.009 0.000 2.325 33 G HA2 0.367 4.327 3.960 -0.000 0.000 0.285 33 G HA3 0.367 4.327 3.960 -0.000 0.000 0.285 33 G C -1.884 172.997 174.900 -0.032 0.000 1.303 33 G CA -0.203 44.908 45.100 0.017 0.000 0.970 33 G HN 1.031 nan 8.290 nan 0.000 0.490 34 Q N -0.898 118.882 119.800 -0.032 0.000 2.353 34 Q HA 0.692 5.032 4.340 -0.000 0.000 0.275 34 Q C -1.690 174.283 176.000 -0.046 0.000 1.029 34 Q CA -0.875 54.901 55.803 -0.045 0.000 0.848 34 Q CB 2.075 30.799 28.738 -0.024 0.000 1.390 34 Q HN 0.761 nan 8.270 nan 0.000 0.401 35 I N 1.827 122.360 120.570 -0.062 0.000 2.730 35 I HA 0.571 4.741 4.170 -0.000 0.000 0.298 35 I C -0.308 175.774 176.117 -0.058 0.000 1.089 35 I CA -0.732 60.533 61.300 -0.058 0.000 1.041 35 I CB 2.474 40.429 38.000 -0.074 0.000 1.235 35 I HN 0.791 nan 8.210 nan 0.000 0.423 36 T N -0.330 114.193 114.554 -0.050 0.000 2.887 36 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 36 T C 0.613 175.285 174.700 -0.046 0.000 1.087 36 T CA -0.160 61.915 62.100 -0.042 0.000 1.009 36 T CB 1.709 70.561 68.868 -0.027 0.000 1.203 36 T HN 1.224 nan 8.240 nan 0.000 0.518 37 G N 0.261 109.041 108.800 -0.034 0.000 2.153 37 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.252 37 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.252 37 G C -0.096 174.780 174.900 -0.040 0.000 0.994 37 G CA 0.382 45.465 45.100 -0.029 0.000 0.698 37 G HN 0.887 nan 8.290 nan 0.000 0.521 38 L N 1.204 122.393 121.223 -0.057 0.000 2.399 38 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 38 L C 1.571 178.471 176.870 0.051 0.000 1.114 38 L CA -0.271 54.524 54.840 -0.075 0.000 0.804 38 L CB 1.053 42.990 42.059 -0.205 0.000 1.146 38 L HN 0.353 nan 8.230 nan 0.000 0.451 39 T N -1.414 113.230 114.554 0.151 0.000 2.926 39 T HA 0.078 4.427 4.350 -0.000 0.000 0.307 39 T C 0.028 174.852 174.700 0.206 0.000 1.059 39 T CA -0.744 61.454 62.100 0.163 0.000 1.122 39 T CB 0.822 69.781 68.868 0.152 0.000 0.972 39 T HN 0.676 nan 8.240 nan 0.000 0.545 40 E N 1.432 121.692 120.200 0.101 0.000 2.413 40 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 40 E C 0.787 177.417 176.600 0.049 0.000 1.015 40 E CA 0.374 56.818 56.400 0.073 0.000 0.916 40 E CB -0.472 29.249 29.700 0.036 0.000 0.947 40 E HN 1.198 nan 8.360 nan 0.000 0.440 41 G N 2.747 111.572 108.800 0.042 0.000 2.396 41 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 41 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 41 G C -1.007 173.885 174.900 -0.014 0.000 1.248 41 G CA -0.478 44.616 45.100 -0.011 0.000 1.033 41 G HN 0.629 nan 8.290 nan 0.000 0.502 42 Q N 0.283 120.026 119.800 -0.095 0.000 2.259 42 Q HA 0.580 4.920 4.340 -0.000 0.000 0.246 42 Q C -0.494 175.374 176.000 -0.219 0.000 0.920 42 Q CA -0.294 55.469 55.803 -0.066 0.000 0.895 42 Q CB 1.039 29.757 28.738 -0.034 0.000 1.220 42 Q HN 0.581 nan 8.270 nan 0.000 0.439 43 H N -0.046 119.046 119.070 0.038 0.000 2.865 43 H HA 0.236 4.791 4.556 -0.000 0.000 0.362 43 H C -0.255 175.131 175.328 0.097 0.000 1.114 43 H CA -0.730 55.366 56.048 0.080 0.000 1.208 43 H CB 1.763 31.574 29.762 0.081 0.000 1.727 43 H HN 0.887 nan 8.280 nan 0.000 0.534 44 G N 1.210 110.155 108.800 0.241 0.000 2.391 44 G HA2 0.156 4.116 3.960 -0.000 0.000 0.234 44 G HA3 0.156 4.116 3.960 -0.000 0.000 0.234 44 G C -0.968 173.948 174.900 0.027 0.000 1.284 44 G CA 0.229 45.379 45.100 0.082 0.000 0.873 44 G HN 0.372 nan 8.290 nan 0.000 0.549 45 F N 3.463 123.059 119.950 -0.591 0.000 2.828 45 F HA 0.393 4.920 4.527 -0.000 0.000 0.355 45 F C -0.628 174.915 175.800 -0.429 0.000 1.200 45 F CA -0.928 56.885 58.000 -0.311 0.000 1.062 45 F CB 1.030 39.962 39.000 -0.113 0.000 1.351 45 F HN 0.507 nan 8.300 nan 0.000 0.504 46 H N 3.994 123.007 119.070 -0.094 0.000 2.821 46 H HA 0.566 5.122 4.556 -0.000 0.000 0.373 46 H C -1.116 174.139 175.328 -0.121 0.000 1.165 46 H CA -0.965 54.977 56.048 -0.178 0.000 1.154 46 H CB 2.356 31.840 29.762 -0.463 0.000 1.765 46 H HN 0.207 nan 8.280 nan 0.000 0.549 47 V N 3.739 123.662 119.914 0.016 0.000 2.364 47 V HA 0.138 4.257 4.120 -0.000 0.000 0.272 47 V C 0.501 176.647 176.094 0.087 0.000 1.036 47 V CA -0.427 61.903 62.300 0.051 0.000 0.880 47 V CB 0.245 32.091 31.823 0.039 0.000 0.991 47 V HN 0.656 nan 8.190 nan 0.000 0.460 48 H N 2.869 121.940 119.070 0.003 0.000 2.495 48 H HA 0.183 4.739 4.556 -0.000 0.000 0.350 48 H C 0.777 176.064 175.328 -0.070 0.000 1.202 48 H CA -0.365 55.709 56.048 0.044 0.000 1.322 48 H CB 2.050 31.867 29.762 0.092 0.000 1.544 48 H HN 0.667 nan 8.280 nan 0.000 0.565 49 Q N 1.431 121.229 119.800 -0.004 0.000 2.020 49 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 49 Q C -0.426 175.264 176.000 -0.516 0.000 0.982 49 Q CA 1.561 57.173 55.803 -0.317 0.000 0.838 49 Q CB 0.165 28.607 28.738 -0.493 0.000 0.899 49 Q HN 0.471 nan 8.270 nan 0.000 0.423 50 Y N -1.012 119.279 120.300 -0.014 0.000 2.361 50 Y HA 0.469 5.018 4.550 -0.000 0.000 0.332 50 Y C 0.817 176.682 175.900 -0.058 0.000 1.101 50 Y CA -0.732 57.339 58.100 -0.048 0.000 1.137 50 Y CB 1.634 40.082 38.460 -0.021 0.000 1.207 50 Y HN 0.091 nan 8.280 nan 0.000 0.463 51 G N 1.551 110.398 108.800 0.079 0.000 3.574 51 G HA2 0.041 4.001 3.960 -0.000 0.000 0.262 51 G HA3 0.041 4.001 3.960 -0.000 0.000 0.262 51 G C -0.708 174.207 174.900 0.025 0.000 1.231 51 G CA -0.146 44.962 45.100 0.013 0.000 1.608 51 G HN 0.511 nan 8.290 nan 0.000 0.628 52 D N 0.280 120.711 120.400 0.051 0.000 2.414 52 D HA 0.198 4.838 4.640 -0.000 0.000 0.232 52 D C 0.012 176.312 176.300 -0.000 0.000 1.070 52 D CA -0.731 53.279 54.000 0.016 0.000 0.839 52 D CB 0.840 41.641 40.800 0.002 0.000 1.079 52 D HN -0.028 nan 8.370 nan 0.000 0.521 53 N N 2.181 120.872 118.700 -0.015 0.000 2.389 53 N HA 0.032 4.772 4.740 -0.000 0.000 0.260 53 N C 1.159 176.655 175.510 -0.023 0.000 1.191 53 N CA 0.028 53.064 53.050 -0.023 0.000 0.885 53 N CB 0.827 39.297 38.487 -0.028 0.000 1.162 53 N HN 0.483 nan 8.380 nan 0.000 0.512 54 T N -1.800 112.740 114.554 -0.023 0.000 2.821 54 T HA -0.108 4.241 4.350 -0.000 0.000 0.267 54 T C 0.741 175.429 174.700 -0.021 0.000 1.046 54 T CA 1.008 63.094 62.100 -0.023 0.000 1.139 54 T CB -0.098 68.754 68.868 -0.028 0.000 0.871 54 T HN 0.240 nan 8.240 nan 0.000 0.454 55 Q N 1.684 121.471 119.800 -0.021 0.000 2.851 55 Q HA 0.553 4.893 4.340 -0.000 0.000 0.331 55 Q C 0.780 176.768 176.000 -0.020 0.000 0.979 55 Q CA -0.503 55.289 55.803 -0.018 0.000 0.955 55 Q CB 0.869 29.598 28.738 -0.015 0.000 1.298 55 Q HN 0.538 nan 8.270 nan 0.000 0.432 56 G N 0.336 109.121 108.800 -0.024 0.000 2.601 56 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.261 56 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.261 56 G C 0.777 175.651 174.900 -0.042 0.000 1.289 56 G CA -0.174 44.907 45.100 -0.032 0.000 0.920 56 G HN 0.589 nan 8.290 nan 0.000 0.571 57 c N 0.396 118.959 118.600 -0.061 0.000 2.437 57 c HA 0.076 4.646 4.570 -0.000 0.000 0.283 57 c C 3.239 177.279 174.090 -0.083 0.000 1.424 57 c CA 2.343 58.614 56.329 -0.097 0.000 1.782 57 c CB -1.795 40.631 42.510 -0.140 0.000 1.833 57 c HN 1.182 nan 8.230 nan 0.000 0.532 58 T N -0.057 114.473 114.554 -0.040 0.000 2.951 58 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 58 T C 1.630 176.338 174.700 0.013 0.000 1.073 58 T CA 1.715 63.810 62.100 -0.008 0.000 1.134 58 T CB -0.493 68.379 68.868 0.007 0.000 0.884 58 T HN 0.604 nan 8.240 nan 0.000 0.479 59 S N 1.087 116.789 115.700 0.003 0.000 2.603 59 S HA 0.376 4.846 4.470 -0.000 0.000 0.229 59 S C 2.135 176.769 174.600 0.057 0.000 0.972 59 S CA 0.330 58.539 58.200 0.015 0.000 0.935 59 S CB -0.512 62.682 63.200 -0.009 0.000 0.769 59 S HN 0.701 nan 8.310 nan 0.000 0.536 60 A N 1.412 124.266 122.820 0.057 0.000 2.168 60 A HA 0.495 4.815 4.320 -0.000 0.000 0.215 60 A C 1.554 179.288 177.584 0.250 0.000 1.152 60 A CA 0.667 52.773 52.037 0.115 0.000 0.716 60 A CB -1.224 17.775 19.000 -0.001 0.000 0.794 60 A HN 1.437 nan 8.150 nan 0.000 0.465 61 G N -1.134 107.812 108.800 0.243 0.000 2.681 61 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.220 61 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.220 61 G C -2.779 172.305 174.900 0.306 0.000 1.353 61 G CA -0.280 44.991 45.100 0.284 0.000 0.872 61 G HN 0.466 nan 8.290 nan 0.000 0.557 62 P HA 0.361 nan 4.420 nan 0.000 0.306 62 P C -0.092 177.168 177.300 -0.066 0.000 1.309 62 P CA -0.602 62.515 63.100 0.029 0.000 0.759 62 P CB 0.235 31.873 31.700 -0.103 0.000 1.314 63 H N -1.175 117.603 119.070 -0.487 0.000 2.928 63 H HA 0.014 4.570 4.556 -0.000 0.000 0.338 63 H C 0.026 175.173 175.328 -0.303 0.000 1.047 63 H CA -0.666 55.065 56.048 -0.529 0.000 1.435 63 H CB -0.112 29.308 29.762 -0.570 0.000 1.428 63 H HN 0.265 nan 8.280 nan 0.000 0.590 64 F N 3.637 123.472 119.950 -0.192 0.000 2.539 64 F HA -0.091 4.435 4.527 -0.000 0.000 0.393 64 F C 0.316 176.004 175.800 -0.185 0.000 1.032 64 F CA -0.168 57.714 58.000 -0.198 0.000 1.120 64 F CB -0.286 38.619 39.000 -0.158 0.000 1.014 64 F HN 0.500 nan 8.300 nan 0.000 0.546 65 N N 7.539 126.032 118.700 -0.345 0.000 2.646 65 N HA 0.315 5.055 4.740 -0.000 0.000 0.296 65 N C -2.089 173.208 175.510 -0.356 0.000 1.886 65 N CA -1.477 51.372 53.050 -0.335 0.000 0.855 65 N CB 0.370 38.715 38.487 -0.236 0.000 1.336 65 N HN 0.160 nan 8.380 nan 0.000 0.496 66 P HA -0.132 nan 4.420 nan 0.000 0.217 66 P C 0.451 177.504 177.300 -0.412 0.000 1.151 66 P CA 1.458 64.237 63.100 -0.535 0.000 0.849 66 P CB 0.113 31.330 31.700 -0.805 0.000 0.787 67 H N -2.057 116.940 119.070 -0.122 0.000 2.529 67 H HA 0.290 4.846 4.556 -0.000 0.000 0.277 67 H C 0.468 175.777 175.328 -0.032 0.000 1.004 67 H CA 0.103 56.118 56.048 -0.055 0.000 1.167 67 H CB -0.192 29.541 29.762 -0.048 0.000 1.445 67 H HN -0.030 nan 8.280 nan 0.000 0.554 68 S N 0.952 116.677 115.700 0.041 0.000 3.641 68 S HA -0.159 4.311 4.470 -0.000 0.000 0.346 68 S C 0.500 175.141 174.600 0.068 0.000 1.074 68 S CA 0.565 58.794 58.200 0.049 0.000 1.026 68 S CB -0.984 62.236 63.200 0.035 0.000 0.908 68 S HN 0.496 nan 8.310 nan 0.000 0.479 69 K N 0.631 121.085 120.400 0.090 0.000 2.127 69 K HA 0.427 4.747 4.320 -0.000 0.000 0.240 69 K C 0.503 177.105 176.600 0.003 0.000 1.024 69 K CA -0.645 55.659 56.287 0.028 0.000 0.918 69 K CB 0.724 33.216 32.500 -0.014 0.000 1.108 69 K HN 0.143 nan 8.250 nan 0.000 0.485 70 K N 0.615 120.955 120.400 -0.100 0.000 2.090 70 K HA 0.102 4.422 4.320 -0.000 0.000 0.250 70 K C -0.167 176.127 176.600 -0.510 0.000 1.004 70 K CA -0.543 55.646 56.287 -0.162 0.000 0.919 70 K CB 0.432 32.885 32.500 -0.079 0.000 1.045 70 K HN 0.453 nan 8.250 nan 0.000 0.471 71 H N -0.690 118.011 119.070 -0.616 0.000 2.897 71 H HA 0.278 4.833 4.556 -0.000 0.000 0.347 71 H C 0.007 175.166 175.328 -0.281 0.000 1.068 71 H CA 1.134 56.811 56.048 -0.618 0.000 1.426 71 H CB 0.527 30.168 29.762 -0.201 0.000 1.410 71 H HN 0.645 nan 8.280 nan 0.000 0.597 72 G N 1.670 109.921 108.800 -0.915 0.000 2.749 72 G HA2 0.485 4.445 3.960 -0.000 0.000 0.300 72 G HA3 0.485 4.445 3.960 -0.000 0.000 0.300 72 G C -0.382 174.200 174.900 -0.531 0.000 1.352 72 G CA -0.543 44.223 45.100 -0.556 0.000 0.789 72 G HN 0.894 nan 8.290 nan 0.000 0.509 73 G N -0.722 107.945 108.800 -0.221 0.000 2.562 73 G HA2 0.521 4.481 3.960 -0.000 0.000 0.275 73 G HA3 0.521 4.481 3.960 -0.000 0.000 0.275 73 G C -0.915 173.946 174.900 -0.065 0.000 1.196 73 G CA -0.764 44.281 45.100 -0.091 0.000 0.908 73 G HN 0.343 nan 8.290 nan 0.000 0.524 74 P HA -0.093 nan 4.420 nan 0.000 0.218 74 P C 1.535 178.835 177.300 -0.000 0.000 1.149 74 P CA 1.752 64.860 63.100 0.014 0.000 0.817 74 P CB 0.240 31.971 31.700 0.051 0.000 0.785 75 A N -0.990 121.827 122.820 -0.004 0.000 2.132 75 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 75 A C 0.988 178.560 177.584 -0.021 0.000 1.154 75 A CA 0.237 52.270 52.037 -0.006 0.000 0.753 75 A CB -0.669 18.331 19.000 0.000 0.000 0.826 75 A HN 0.089 nan 8.150 nan 0.000 0.469 76 D N 0.137 120.513 120.400 -0.039 0.000 2.378 76 D HA 0.057 4.697 4.640 -0.000 0.000 0.238 76 D C 0.644 176.912 176.300 -0.053 0.000 1.180 76 D CA 0.245 54.213 54.000 -0.053 0.000 0.895 76 D CB 0.604 41.354 40.800 -0.083 0.000 1.192 76 D HN 0.398 nan 8.370 nan 0.000 0.438 77 E N 0.101 120.271 120.200 -0.050 0.000 2.140 77 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 77 E C 0.291 176.855 176.600 -0.060 0.000 0.973 77 E CA 0.351 56.723 56.400 -0.046 0.000 0.829 77 E CB 0.278 29.956 29.700 -0.037 0.000 0.781 77 E HN 0.392 nan 8.360 nan 0.000 0.466 78 E N 1.470 121.625 120.200 -0.075 0.000 2.089 78 E HA 0.108 4.458 4.350 -0.000 0.000 0.284 78 E C -0.683 175.827 176.600 -0.150 0.000 1.023 78 E CA -0.340 56.002 56.400 -0.096 0.000 0.819 78 E CB 0.317 29.964 29.700 -0.088 0.000 1.076 78 E HN 0.047 nan 8.360 nan 0.000 0.396 79 R N 2.315 122.720 120.500 -0.159 0.000 2.710 79 R HA 0.398 4.738 4.340 -0.000 0.000 0.270 79 R C -0.944 175.251 176.300 -0.176 0.000 1.021 79 R CA -0.982 54.977 56.100 -0.235 0.000 0.889 79 R CB 0.601 30.802 30.300 -0.166 0.000 1.243 79 R HN 0.437 nan 8.270 nan 0.000 0.464 80 H N -0.054 118.974 119.070 -0.070 0.000 2.771 80 H HA 0.044 4.600 4.556 -0.000 0.000 0.364 80 H C 1.145 176.398 175.328 -0.125 0.000 1.133 80 H CA -0.354 55.648 56.048 -0.077 0.000 1.423 80 H CB 1.292 31.060 29.762 0.011 0.000 1.425 80 H HN 0.294 nan 8.280 nan 0.000 0.606 81 V N 2.316 122.153 119.914 -0.128 0.000 2.332 81 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 81 V C 2.333 178.398 176.094 -0.049 0.000 1.055 81 V CA 2.361 64.509 62.300 -0.254 0.000 1.038 81 V CB -0.747 30.652 31.823 -0.706 0.000 0.651 81 V HN 1.074 nan 8.190 nan 0.000 0.450 82 G N -0.576 108.244 108.800 0.034 0.000 2.882 82 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.206 82 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.206 82 G C 0.181 175.135 174.900 0.090 0.000 1.155 82 G CA -0.015 45.156 45.100 0.118 0.000 0.800 82 G HN 0.455 nan 8.290 nan 0.000 0.524 83 D N 0.752 121.224 120.400 0.120 0.000 2.455 83 D HA 0.179 4.819 4.640 -0.000 0.000 0.234 83 D C 1.401 177.795 176.300 0.158 0.000 1.224 83 D CA -0.028 54.072 54.000 0.167 0.000 0.999 83 D CB 0.923 41.759 40.800 0.060 0.000 1.072 83 D HN 0.139 nan 8.370 nan 0.000 0.514 84 L N 0.910 122.256 121.223 0.204 0.000 2.567 84 L HA 0.192 4.532 4.340 -0.000 0.000 0.225 84 L C 1.581 178.574 176.870 0.204 0.000 1.119 84 L CA 0.097 55.054 54.840 0.195 0.000 0.871 84 L CB -0.243 41.960 42.059 0.240 0.000 1.036 84 L HN 0.542 nan 8.230 nan 0.000 0.459 85 G N 0.469 109.398 108.800 0.215 0.000 2.545 85 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.240 85 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.240 85 G C -0.354 174.642 174.900 0.160 0.000 1.172 85 G CA -0.510 44.698 45.100 0.181 0.000 0.949 85 G HN 0.207 nan 8.290 nan 0.000 0.574 86 N N -0.559 118.209 118.700 0.113 0.000 2.384 86 N HA 0.638 5.378 4.740 -0.000 0.000 0.301 86 N C -1.069 174.446 175.510 0.008 0.000 1.133 86 N CA -0.270 52.830 53.050 0.082 0.000 0.853 86 N CB 2.424 40.950 38.487 0.064 0.000 1.241 86 N HN 0.509 nan 8.380 nan 0.000 0.502 87 V N 0.858 120.754 119.914 -0.029 0.000 2.680 87 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 87 V C -0.431 175.639 176.094 -0.039 0.000 1.052 87 V CA -0.339 61.860 62.300 -0.168 0.000 0.908 87 V CB 2.145 33.667 31.823 -0.501 0.000 1.001 87 V HN 0.641 nan 8.190 nan 0.000 0.431 88 T N 4.836 119.357 114.554 -0.055 0.000 2.770 88 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 88 T C -0.113 174.591 174.700 0.008 0.000 0.988 88 T CA -0.192 61.910 62.100 0.003 0.000 0.957 88 T CB 1.373 70.235 68.868 -0.011 0.000 0.930 88 T HN 0.891 nan 8.240 nan 0.000 0.443 89 A N 3.471 126.331 122.820 0.067 0.000 2.301 89 A HA 0.630 4.950 4.320 -0.000 0.000 0.312 89 A C 0.330 177.933 177.584 0.031 0.000 1.182 89 A CA -0.892 51.172 52.037 0.046 0.000 0.826 89 A CB 0.290 19.342 19.000 0.086 0.000 1.134 89 A HN 0.872 nan 8.150 nan 0.000 0.501 90 D N 1.321 121.728 120.400 0.010 0.000 2.447 90 D HA 0.088 4.728 4.640 -0.000 0.000 0.265 90 D C 1.183 177.491 176.300 0.013 0.000 1.250 90 D CA -0.096 53.908 54.000 0.007 0.000 1.046 90 D CB 0.415 41.213 40.800 -0.003 0.000 1.095 90 D HN 0.546 nan 8.370 nan 0.000 0.555 91 K N -0.824 119.581 120.400 0.009 0.000 2.211 91 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 91 K C 0.276 176.882 176.600 0.010 0.000 1.047 91 K CA 1.273 57.566 56.287 0.010 0.000 0.935 91 K CB -0.247 32.257 32.500 0.006 0.000 0.728 91 K HN 0.263 nan 8.250 nan 0.000 0.452 92 D N 0.533 120.936 120.400 0.006 0.000 2.340 92 D HA 0.050 4.689 4.640 -0.000 0.000 0.220 92 D C 0.814 177.116 176.300 0.003 0.000 1.039 92 D CA 0.978 54.980 54.000 0.003 0.000 0.866 92 D CB 0.613 41.412 40.800 -0.001 0.000 0.913 92 D HN 0.569 nan 8.370 nan 0.000 0.523 93 G N 0.513 109.318 108.800 0.008 0.000 2.132 93 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.228 93 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.228 93 G C 0.166 175.058 174.900 -0.013 0.000 1.000 93 G CA -0.001 45.103 45.100 0.006 0.000 0.693 93 G HN 0.265 nan 8.290 nan 0.000 0.515 94 V N 0.659 120.565 119.914 -0.014 0.000 2.398 94 V HA 0.774 4.894 4.120 -0.000 0.000 0.286 94 V C 0.592 176.666 176.094 -0.034 0.000 1.026 94 V CA -0.150 62.134 62.300 -0.027 0.000 0.868 94 V CB 1.645 33.455 31.823 -0.023 0.000 0.982 94 V HN 1.139 nan 8.190 nan 0.000 0.443 95 A N 3.587 126.372 122.820 -0.058 0.000 2.256 95 A HA 0.549 4.869 4.320 -0.000 0.000 0.317 95 A C -0.281 177.247 177.584 -0.093 0.000 1.318 95 A CA -0.570 51.419 52.037 -0.080 0.000 0.894 95 A CB 0.176 19.106 19.000 -0.117 0.000 1.165 95 A HN 0.757 nan 8.150 nan 0.000 0.525 96 D N 3.107 123.460 120.400 -0.078 0.000 2.468 96 D HA 0.246 4.886 4.640 -0.000 0.000 0.218 96 D C 0.068 176.308 176.300 -0.101 0.000 1.155 96 D CA 0.253 54.208 54.000 -0.074 0.000 0.924 96 D CB 1.089 41.860 40.800 -0.049 0.000 1.029 96 D HN 0.232 nan 8.370 nan 0.000 0.515 97 V N 1.714 121.543 119.914 -0.141 0.000 2.637 97 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 97 V C 0.746 176.763 176.094 -0.129 0.000 1.046 97 V CA 0.141 62.322 62.300 -0.199 0.000 1.066 97 V CB 1.300 32.932 31.823 -0.317 0.000 0.968 97 V HN 0.443 nan 8.190 nan 0.000 0.483 98 S N 6.092 121.724 115.700 -0.113 0.000 2.720 98 S HA 0.750 5.220 4.470 -0.000 0.000 0.278 98 S C -1.205 173.367 174.600 -0.047 0.000 1.172 98 S CA -0.541 57.620 58.200 -0.066 0.000 1.019 98 S CB 0.493 63.666 63.200 -0.045 0.000 1.049 98 S HN 0.553 nan 8.310 nan 0.000 0.483 99 I N 3.002 123.559 120.570 -0.021 0.000 2.752 99 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 99 I C -0.773 175.369 176.117 0.042 0.000 1.219 99 I CA -0.560 60.751 61.300 0.018 0.000 1.030 99 I CB 2.446 40.479 38.000 0.055 0.000 1.259 99 I HN 0.626 nan 8.210 nan 0.000 0.423 100 E N 4.064 124.294 120.200 0.050 0.000 2.199 100 E HA 0.458 4.808 4.350 -0.000 0.000 0.265 100 E C -1.906 174.739 176.600 0.074 0.000 0.882 100 E CA -0.484 55.953 56.400 0.060 0.000 0.759 100 E CB 2.192 31.919 29.700 0.044 0.000 1.148 100 E HN 0.600 nan 8.360 nan 0.000 0.412 101 D N 1.415 121.872 120.400 0.095 0.000 2.819 101 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 101 D C -0.128 176.232 176.300 0.101 0.000 1.160 101 D CA -0.431 53.628 54.000 0.099 0.000 0.858 101 D CB 1.699 42.572 40.800 0.122 0.000 1.610 101 D HN 0.275 nan 8.370 nan 0.000 0.481 102 S N 1.291 117.045 115.700 0.090 0.000 2.559 102 S HA 0.133 4.603 4.470 -0.000 0.000 0.226 102 S C 0.955 175.626 174.600 0.118 0.000 1.000 102 S CA -0.152 58.102 58.200 0.091 0.000 0.948 102 S CB 0.388 63.628 63.200 0.066 0.000 0.870 102 S HN 0.274 nan 8.310 nan 0.000 0.497 103 V N 2.396 122.387 119.914 0.129 0.000 2.672 103 V HA 0.294 4.414 4.120 -0.000 0.000 0.242 103 V C 1.470 177.701 176.094 0.228 0.000 1.059 103 V CA 0.573 62.978 62.300 0.176 0.000 1.081 103 V CB -0.405 31.469 31.823 0.084 0.000 0.752 103 V HN 0.707 nan 8.190 nan 0.000 0.472 104 I N -0.979 119.687 120.570 0.161 0.000 3.327 104 I HA 0.478 4.648 4.170 -0.000 0.000 0.280 104 I C 0.185 176.425 176.117 0.205 0.000 1.207 104 I CA 0.403 61.815 61.300 0.186 0.000 1.280 104 I CB 0.775 38.877 38.000 0.170 0.000 1.417 104 I HN 0.190 nan 8.210 nan 0.000 0.639 105 S N 1.347 117.159 115.700 0.187 0.000 2.567 105 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 105 S C -0.186 174.460 174.600 0.077 0.000 1.152 105 S CA -0.878 57.405 58.200 0.138 0.000 0.835 105 S CB 1.423 64.712 63.200 0.147 0.000 1.115 105 S HN 0.691 nan 8.310 nan 0.000 0.459 106 L N 2.414 123.666 121.223 0.048 0.000 2.628 106 L HA 0.334 4.674 4.340 -0.000 0.000 0.229 106 L C 0.534 177.407 176.870 0.005 0.000 1.137 106 L CA 0.072 54.912 54.840 -0.000 0.000 0.909 106 L CB -0.180 41.882 42.059 0.005 0.000 1.137 106 L HN 0.706 nan 8.230 nan 0.000 0.470 107 S N -1.750 113.968 115.700 0.029 0.000 2.638 107 S HA 0.845 5.315 4.470 -0.000 0.000 0.274 107 S C -0.064 174.562 174.600 0.043 0.000 1.157 107 S CA -0.146 58.069 58.200 0.024 0.000 0.826 107 S CB 2.395 65.605 63.200 0.017 0.000 1.139 107 S HN 0.292 nan 8.310 nan 0.000 0.474 108 G N 1.219 110.040 108.800 0.035 0.000 2.584 108 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.229 108 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.229 108 G C -0.201 174.745 174.900 0.076 0.000 1.320 108 G CA 0.423 45.544 45.100 0.036 0.000 0.891 108 G HN 0.752 nan 8.290 nan 0.000 0.573 109 D N -0.115 120.325 120.400 0.068 0.000 2.264 109 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 109 D C 1.649 178.155 176.300 0.343 0.000 0.966 109 D CA 1.403 55.489 54.000 0.142 0.000 0.864 109 D CB -0.175 40.676 40.800 0.087 0.000 0.933 109 D HN 0.630 nan 8.370 nan 0.000 0.499 110 H N -0.976 118.178 119.070 0.140 0.000 2.505 110 H HA 0.200 4.756 4.556 -0.000 0.000 0.289 110 H C 0.296 175.778 175.328 0.257 0.000 1.052 110 H CA -0.790 55.385 56.048 0.212 0.000 1.156 110 H CB 0.435 30.274 29.762 0.129 0.000 1.507 110 H HN 0.020 nan 8.280 nan 0.000 0.548 111 C N 2.396 121.855 119.300 0.264 0.000 2.634 111 C HA 0.054 4.514 4.460 -0.000 0.000 0.418 111 C C 1.920 176.885 174.990 -0.040 0.000 1.373 111 C CA -0.180 58.892 59.018 0.090 0.000 1.756 111 C CB -1.253 26.504 27.740 0.028 0.000 2.589 111 C HN 0.698 nan 8.230 nan 0.000 0.602 112 I N 3.894 124.395 120.570 -0.116 0.000 4.025 112 I HA 0.398 4.568 4.170 -0.000 0.000 0.336 112 I C 0.275 176.212 176.117 -0.300 0.000 1.390 112 I CA -0.267 60.871 61.300 -0.271 0.000 1.099 112 I CB -0.344 37.536 38.000 -0.201 0.000 1.049 112 I HN 0.460 nan 8.210 nan 0.000 0.394 113 I N 3.392 123.822 120.570 -0.233 0.000 2.618 113 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 113 I C 1.497 177.504 176.117 -0.184 0.000 1.146 113 I CA 1.378 62.553 61.300 -0.209 0.000 1.425 113 I CB 0.738 38.652 38.000 -0.144 0.000 1.383 113 I HN 0.523 nan 8.210 nan 0.000 0.562 114 G N 4.775 113.477 108.800 -0.163 0.000 2.157 114 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 114 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 114 G C 0.355 175.169 174.900 -0.143 0.000 0.979 114 G CA -0.307 44.718 45.100 -0.125 0.000 0.650 114 G HN 0.584 nan 8.290 nan 0.000 0.529 115 R N -0.547 119.831 120.500 -0.204 0.000 2.810 115 R HA 0.696 5.035 4.340 -0.000 0.000 0.245 115 R C -0.539 175.676 176.300 -0.141 0.000 1.168 115 R CA -0.446 55.527 56.100 -0.212 0.000 1.096 115 R CB 0.832 30.905 30.300 -0.378 0.000 1.259 115 R HN 0.103 nan 8.270 nan 0.000 0.518 116 T N 1.773 116.272 114.554 -0.092 0.000 2.771 116 T HA 0.291 4.641 4.350 -0.000 0.000 0.281 116 T C -0.804 173.873 174.700 -0.039 0.000 0.982 116 T CA -0.553 61.513 62.100 -0.057 0.000 0.978 116 T CB 0.914 69.757 68.868 -0.040 0.000 0.930 116 T HN 0.152 nan 8.240 nan 0.000 0.447 117 L N 5.507 126.698 121.223 -0.054 0.000 2.292 117 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 117 L C -0.929 175.871 176.870 -0.116 0.000 1.065 117 L CA -0.188 54.602 54.840 -0.084 0.000 0.806 117 L CB 0.861 42.890 42.059 -0.050 0.000 1.175 117 L HN 0.411 nan 8.230 nan 0.000 0.431 118 V N 5.655 125.491 119.914 -0.131 0.000 2.540 118 V HA 0.455 4.575 4.120 -0.000 0.000 0.302 118 V C -0.530 175.487 176.094 -0.128 0.000 1.035 118 V CA -0.828 61.359 62.300 -0.188 0.000 0.873 118 V CB 1.867 33.460 31.823 -0.384 0.000 0.992 118 V HN 0.555 nan 8.190 nan 0.000 0.428 119 V N 5.102 124.970 119.914 -0.077 0.000 2.394 119 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 119 V C -0.190 175.883 176.094 -0.034 0.000 1.031 119 V CA -0.139 62.209 62.300 0.080 0.000 0.881 119 V CB 0.961 32.870 31.823 0.143 0.000 0.982 119 V HN 0.893 nan 8.190 nan 0.000 0.451 120 H N 3.901 123.067 119.070 0.161 0.000 2.508 120 H HA 0.276 4.831 4.556 -0.000 0.000 0.344 120 H C 0.652 176.143 175.328 0.272 0.000 1.192 120 H CA 0.008 56.176 56.048 0.200 0.000 1.290 120 H CB 1.966 31.885 29.762 0.261 0.000 1.571 120 H HN 0.823 nan 8.280 nan 0.000 0.555 121 E N 1.064 121.477 120.200 0.355 0.000 2.150 121 E HA -0.068 4.281 4.350 -0.000 0.000 0.193 121 E C -0.300 176.471 176.600 0.286 0.000 0.985 121 E CA 0.977 57.566 56.400 0.315 0.000 0.814 121 E CB 0.395 30.210 29.700 0.191 0.000 0.752 121 E HN 0.413 nan 8.360 nan 0.000 0.466 122 K N -0.510 120.013 120.400 0.206 0.000 2.346 122 K HA 0.555 4.875 4.320 -0.000 0.000 0.238 122 K C -0.782 175.834 176.600 0.028 0.000 1.039 122 K CA -0.633 55.681 56.287 0.045 0.000 0.861 122 K CB 1.490 34.020 32.500 0.050 0.000 1.278 122 K HN -0.014 nan 8.250 nan 0.000 0.460 123 A N 1.222 124.019 122.820 -0.038 0.000 2.462 123 A HA 0.021 4.341 4.320 -0.000 0.000 0.243 123 A C -0.213 177.417 177.584 0.076 0.000 1.076 123 A CA 0.037 52.077 52.037 0.005 0.000 0.773 123 A CB -0.035 18.953 19.000 -0.021 0.000 1.010 123 A HN 0.645 nan 8.150 nan 0.000 0.493 124 D N 1.469 121.946 120.400 0.129 0.000 2.343 124 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 124 D C 0.480 176.874 176.300 0.155 0.000 1.187 124 D CA -0.110 54.008 54.000 0.196 0.000 0.875 124 D CB 0.915 41.909 40.800 0.323 0.000 1.136 124 D HN 0.540 nan 8.370 nan 0.000 0.469 125 D N 3.950 124.431 120.400 0.134 0.000 2.363 125 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 125 D C 1.218 177.590 176.300 0.121 0.000 1.020 125 D CA -0.032 54.027 54.000 0.099 0.000 0.892 125 D CB -0.472 40.367 40.800 0.065 0.000 0.900 125 D HN 0.571 nan 8.370 nan 0.000 0.531 126 L N -1.469 119.876 121.223 0.202 0.000 4.291 126 L HA -0.214 4.126 4.340 -0.000 0.000 0.413 126 L C 1.240 178.143 176.870 0.056 0.000 1.162 126 L CA 0.196 55.105 54.840 0.115 0.000 0.961 126 L CB -2.083 40.005 42.059 0.047 0.000 2.095 126 L HN 0.440 nan 8.230 nan 0.000 0.838 127 G N -0.290 108.633 108.800 0.205 0.000 2.132 127 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 127 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 127 G C 0.462 175.395 174.900 0.055 0.000 0.989 127 G CA 0.534 45.730 45.100 0.160 0.000 0.676 127 G HN 0.504 nan 8.290 nan 0.000 0.522 128 K N -0.070 120.359 120.400 0.049 0.000 2.537 128 K HA 0.369 4.689 4.320 -0.000 0.000 0.206 128 K C 1.870 178.483 176.600 0.022 0.000 1.041 128 K CA 0.249 56.550 56.287 0.023 0.000 1.090 128 K CB 0.874 33.383 32.500 0.015 0.000 0.833 128 K HN 0.249 nan 8.250 nan 0.000 0.493 129 G N 0.273 109.089 108.800 0.027 0.000 2.880 129 G HA2 0.077 4.037 3.960 -0.000 0.000 0.209 129 G HA3 0.077 4.037 3.960 -0.000 0.000 0.209 129 G C 1.028 175.934 174.900 0.010 0.000 1.157 129 G CA 0.356 45.467 45.100 0.018 0.000 0.779 129 G HN 0.383 nan 8.290 nan 0.000 0.539 130 G N 0.270 109.075 108.800 0.008 0.000 2.166 130 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 130 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 130 G C 0.283 175.184 174.900 0.002 0.000 0.986 130 G CA 0.680 45.782 45.100 0.004 0.000 0.683 130 G HN 0.997 nan 8.290 nan 0.000 0.527 131 N N -1.064 117.637 118.700 0.001 0.000 2.531 131 N HA 0.558 5.298 4.740 -0.000 0.000 0.290 131 N C 0.835 176.341 175.510 -0.006 0.000 1.257 131 N CA -0.653 52.396 53.050 -0.002 0.000 0.863 131 N CB 0.763 39.248 38.487 -0.003 0.000 1.320 131 N HN -0.103 nan 8.380 nan 0.000 0.538 132 E N 0.094 120.289 120.200 -0.008 0.000 2.049 132 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 132 E C 1.003 177.589 176.600 -0.023 0.000 1.007 132 E CA 1.544 57.936 56.400 -0.013 0.000 0.809 132 E CB -0.118 29.575 29.700 -0.012 0.000 0.749 132 E HN 0.739 nan 8.360 nan 0.000 0.450 133 E N 0.601 120.783 120.200 -0.028 0.000 2.070 133 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 133 E C 2.074 178.633 176.600 -0.069 0.000 1.004 133 E CA 1.486 57.856 56.400 -0.050 0.000 0.805 133 E CB -0.551 29.126 29.700 -0.038 0.000 0.744 133 E HN 0.086 nan 8.360 nan 0.000 0.451 134 S N -1.240 114.438 115.700 -0.036 0.000 2.365 134 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 134 S C 2.111 176.711 174.600 0.000 0.000 1.039 134 S CA 2.042 60.232 58.200 -0.016 0.000 1.033 134 S CB -0.827 62.384 63.200 0.018 0.000 0.887 134 S HN 0.440 nan 8.310 nan 0.000 0.447 135 T N 0.383 114.937 114.554 0.001 0.000 2.977 135 T HA 0.012 4.362 4.350 -0.000 0.000 0.271 135 T C 1.574 176.291 174.700 0.028 0.000 1.105 135 T CA 1.269 63.380 62.100 0.017 0.000 1.116 135 T CB -0.118 68.751 68.868 0.002 0.000 0.878 135 T HN 0.491 nan 8.240 nan 0.000 0.509 136 K N -1.306 119.063 120.400 -0.052 0.000 2.344 136 K HA 0.167 4.487 4.320 -0.000 0.000 0.200 136 K C 1.802 178.171 176.600 -0.385 0.000 1.132 136 K CA 0.528 56.754 56.287 -0.102 0.000 0.935 136 K CB 0.409 32.827 32.500 -0.137 0.000 1.089 136 K HN -0.015 nan 8.250 nan 0.000 0.496 137 T N -1.190 113.051 114.554 -0.521 0.000 3.130 137 T HA 0.187 4.537 4.350 -0.000 0.000 0.288 137 T C 0.585 174.843 174.700 -0.737 0.000 0.936 137 T CA 0.635 62.272 62.100 -0.771 0.000 0.897 137 T CB 0.597 69.195 68.868 -0.450 0.000 1.178 137 T HN 0.419 nan 8.240 nan 0.000 0.543 138 G N 2.469 110.880 108.800 -0.649 0.000 2.153 138 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 138 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 138 G C 0.312 175.171 174.900 -0.070 0.000 0.994 138 G CA 0.391 45.344 45.100 -0.245 0.000 0.698 138 G HN 0.715 nan 8.290 nan 0.000 0.521 139 N N -2.090 116.554 118.700 -0.092 0.000 2.721 139 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 139 N C 1.467 176.980 175.510 0.005 0.000 1.072 139 N CA 1.142 54.173 53.050 -0.030 0.000 0.710 139 N CB -0.974 37.511 38.487 -0.002 0.000 0.993 139 N HN 1.381 nan 8.380 nan 0.000 0.547 140 A N 0.047 122.862 122.820 -0.009 0.000 2.206 140 A HA 0.450 4.770 4.320 -0.000 0.000 0.211 140 A C 1.713 179.384 177.584 0.145 0.000 1.158 140 A CA 1.302 53.380 52.037 0.068 0.000 0.761 140 A CB -0.365 18.662 19.000 0.045 0.000 0.801 140 A HN 1.038 nan 8.150 nan 0.000 0.473 141 G N -0.364 108.505 108.800 0.115 0.000 2.598 141 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.244 141 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.244 141 G C 0.395 175.463 174.900 0.279 0.000 1.302 141 G CA 0.368 45.563 45.100 0.158 0.000 0.903 141 G HN 1.766 nan 8.290 nan 0.000 0.575 142 S N -0.290 115.534 115.700 0.207 0.000 2.589 142 S HA 0.536 5.006 4.470 -0.000 0.000 0.265 142 S C 0.495 175.186 174.600 0.152 0.000 1.342 142 S CA 0.361 58.662 58.200 0.168 0.000 1.005 142 S CB 0.865 64.121 63.200 0.093 0.000 0.909 142 S HN 0.828 nan 8.310 nan 0.000 0.555 143 R N 1.273 121.783 120.500 0.017 0.000 2.196 143 R HA 0.337 4.677 4.340 -0.000 0.000 0.340 143 R C 0.053 176.284 176.300 -0.115 0.000 1.043 143 R CA -0.664 55.326 56.100 -0.184 0.000 0.883 143 R CB 0.568 30.733 30.300 -0.225 0.000 1.078 143 R HN 0.457 nan 8.270 nan 0.000 0.462 144 L N 2.045 123.201 121.223 -0.112 0.000 2.162 144 L HA 0.202 4.542 4.340 -0.000 0.000 0.205 144 L C 0.515 177.341 176.870 -0.074 0.000 1.086 144 L CA 1.342 56.145 54.840 -0.061 0.000 0.778 144 L CB -0.055 41.977 42.059 -0.045 0.000 0.928 144 L HN 0.787 nan 8.230 nan 0.000 0.446 145 A N -2.337 120.424 122.820 -0.099 0.000 2.604 145 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 145 A C -1.173 176.352 177.584 -0.097 0.000 1.067 145 A CA -0.226 51.764 52.037 -0.079 0.000 0.683 145 A CB 0.876 19.844 19.000 -0.053 0.000 1.281 145 A HN 0.235 nan 8.150 nan 0.000 0.407 146 c N -0.825 117.727 118.600 -0.081 0.000 3.311 146 c HA 1.051 5.621 4.570 -0.000 0.000 0.325 146 c C 0.052 174.110 174.090 -0.054 0.000 1.352 146 c CA -0.046 56.232 56.329 -0.086 0.000 1.308 146 c CB 1.219 43.651 42.510 -0.130 0.000 1.619 146 c HN 2.436 nan 8.230 nan 0.000 0.469 147 G N 0.107 108.880 108.800 -0.046 0.000 2.720 147 G HA2 0.627 4.587 3.960 -0.000 0.000 0.295 147 G HA3 0.627 4.587 3.960 -0.000 0.000 0.295 147 G C -1.473 173.406 174.900 -0.035 0.000 1.437 147 G CA -0.525 44.557 45.100 -0.031 0.000 0.886 147 G HN 1.319 nan 8.290 nan 0.000 0.509 148 V N 1.518 121.410 119.914 -0.037 0.000 2.555 148 V HA 0.250 4.369 4.120 -0.000 0.000 0.286 148 V C 0.651 176.709 176.094 -0.060 0.000 1.044 148 V CA -0.241 62.028 62.300 -0.052 0.000 1.026 148 V CB 1.009 32.804 31.823 -0.047 0.000 0.981 148 V HN 0.539 nan 8.190 nan 0.000 0.480 149 I N 4.136 124.641 120.570 -0.108 0.000 2.471 149 I HA 0.490 4.659 4.170 -0.000 0.000 0.286 149 I C 0.959 176.988 176.117 -0.146 0.000 1.079 149 I CA 0.769 61.968 61.300 -0.167 0.000 1.398 149 I CB 0.686 38.462 38.000 -0.374 0.000 1.403 149 I HN 0.766 nan 8.210 nan 0.000 0.530 150 G N 6.132 114.874 108.800 -0.098 0.000 2.533 150 G HA2 0.687 4.647 3.960 -0.000 0.000 0.304 150 G HA3 0.687 4.647 3.960 -0.000 0.000 0.304 150 G C -0.700 174.174 174.900 -0.042 0.000 1.263 150 G CA -0.823 44.241 45.100 -0.061 0.000 0.964 150 G HN 0.452 nan 8.290 nan 0.000 0.479 151 I N 1.204 121.757 120.570 -0.029 0.000 2.556 151 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 151 I C 0.894 177.025 176.117 0.023 0.000 1.114 151 I CA 0.225 61.520 61.300 -0.007 0.000 1.418 151 I CB 1.179 39.173 38.000 -0.010 0.000 1.394 151 I HN 0.517 nan 8.210 nan 0.000 0.552 152 A N 6.372 129.221 122.820 0.048 0.000 2.354 152 A HA 0.489 4.809 4.320 -0.000 0.000 0.321 152 A C -0.362 177.258 177.584 0.059 0.000 1.125 152 A CA -0.602 51.478 52.037 0.071 0.000 0.799 152 A CB 1.404 20.480 19.000 0.126 0.000 1.293 152 A HN 0.717 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.833 119.800 0.055 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481