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 1n18_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH 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 0.034 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N -1.863 112.720 114.554 0.048 0.000 3.022 2 T HA 0.384 4.734 4.350 -0.000 0.000 0.250 2 T C 0.431 175.192 174.700 0.103 0.000 1.060 2 T CA 0.707 62.850 62.100 0.072 0.000 1.013 2 T CB -0.206 68.703 68.868 0.068 0.000 0.982 2 T HN 0.585 nan 8.240 nan 0.000 0.508 3 K N 0.504 120.958 120.400 0.090 0.000 2.464 3 K HA 0.797 5.117 4.320 -0.000 0.000 0.253 3 K C -1.361 175.285 176.600 0.078 0.000 0.933 3 K CA -0.848 55.508 56.287 0.116 0.000 0.801 3 K CB 2.641 35.212 32.500 0.119 0.000 1.271 3 K HN 0.226 nan 8.250 nan 0.000 0.430 4 A N 1.156 124.041 122.820 0.108 0.000 2.569 4 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 4 A C -1.709 175.961 177.584 0.143 0.000 1.136 4 A CA -0.747 51.326 52.037 0.061 0.000 0.710 4 A CB 2.079 21.029 19.000 -0.083 0.000 1.303 4 A HN 0.415 nan 8.150 nan 0.000 0.413 5 V N -1.005 118.971 119.914 0.104 0.000 3.077 5 V HA 0.814 4.934 4.120 -0.000 0.000 0.299 5 V C -1.264 174.885 176.094 0.091 0.000 1.276 5 V CA 0.289 62.654 62.300 0.108 0.000 0.993 5 V CB 1.992 33.818 31.823 0.004 0.000 1.076 5 V HN 2.320 nan 8.190 nan 0.000 0.434 6 A N 4.742 127.628 122.820 0.109 0.000 2.381 6 A HA 0.804 5.124 4.320 -0.000 0.000 0.299 6 A C -1.339 176.261 177.584 0.026 0.000 1.049 6 A CA -0.462 51.617 52.037 0.071 0.000 0.715 6 A CB 1.890 20.971 19.000 0.134 0.000 1.222 6 A HN 1.154 nan 8.150 nan 0.000 0.428 7 V N 4.072 123.988 119.914 0.003 0.000 2.364 7 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 7 V C -0.022 176.066 176.094 -0.009 0.000 1.036 7 V CA -0.159 62.136 62.300 -0.009 0.000 0.880 7 V CB 0.901 32.716 31.823 -0.014 0.000 0.991 7 V HN 0.734 nan 8.190 nan 0.000 0.460 8 L N 6.502 127.721 121.223 -0.007 0.000 2.290 8 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 8 L C 0.170 177.026 176.870 -0.023 0.000 1.078 8 L CA -0.108 54.724 54.840 -0.013 0.000 0.815 8 L CB 0.537 42.597 42.059 0.003 0.000 1.162 8 L HN 0.580 nan 8.230 nan 0.000 0.435 9 K N 2.089 122.472 120.400 -0.030 0.000 2.508 9 K HA 0.818 5.138 4.320 -0.000 0.000 0.260 9 K C -0.333 176.245 176.600 -0.036 0.000 0.949 9 K CA -0.784 55.485 56.287 -0.030 0.000 0.834 9 K CB 2.766 35.251 32.500 -0.025 0.000 1.365 9 K HN 0.706 nan 8.250 nan 0.000 0.437 10 G N -0.091 108.689 108.800 -0.033 0.000 2.782 10 G HA2 0.167 4.127 3.960 -0.000 0.000 0.304 10 G HA3 0.167 4.127 3.960 -0.000 0.000 0.304 10 G C -0.688 174.197 174.900 -0.024 0.000 1.315 10 G CA -0.421 44.659 45.100 -0.034 0.000 0.791 10 G HN 0.498 nan 8.290 nan 0.000 0.519 11 D N -0.288 120.100 120.400 -0.021 0.000 2.333 11 D HA 0.139 4.779 4.640 -0.000 0.000 0.208 11 D C 1.486 177.779 176.300 -0.012 0.000 0.984 11 D CA 0.884 54.876 54.000 -0.014 0.000 0.873 11 D CB 0.646 41.440 40.800 -0.010 0.000 0.935 11 D HN 0.411 nan 8.370 nan 0.000 0.521 12 G N 1.219 110.009 108.800 -0.016 0.000 2.606 12 G HA2 0.282 4.242 3.960 -0.000 0.000 0.262 12 G HA3 0.282 4.242 3.960 -0.000 0.000 0.262 12 G C -1.546 173.343 174.900 -0.018 0.000 1.394 12 G CA -0.570 44.521 45.100 -0.014 0.000 1.044 12 G HN -0.109 nan 8.290 nan 0.000 0.553 13 P HA 0.065 nan 4.420 nan 0.000 0.236 13 P C 0.358 177.641 177.300 -0.029 0.000 1.177 13 P CA 0.058 63.146 63.100 -0.020 0.000 0.773 13 P CB 0.177 31.867 31.700 -0.016 0.000 0.878 14 V N 2.997 122.887 119.914 -0.039 0.000 2.485 14 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 14 V C 0.608 176.676 176.094 -0.044 0.000 1.022 14 V CA 0.600 62.867 62.300 -0.054 0.000 1.067 14 V CB -0.347 31.429 31.823 -0.077 0.000 0.967 14 V HN 0.359 nan 8.190 nan 0.000 0.479 15 Q N 4.049 123.825 119.800 -0.041 0.000 2.578 15 Q HA 0.808 5.148 4.340 -0.000 0.000 0.284 15 Q C -0.586 175.397 176.000 -0.029 0.000 0.960 15 Q CA -0.717 55.068 55.803 -0.031 0.000 0.809 15 Q CB 2.524 31.247 28.738 -0.025 0.000 1.462 15 Q HN 0.803 nan 8.270 nan 0.000 0.392 16 G N 0.523 109.310 108.800 -0.022 0.000 2.430 16 G HA2 0.558 4.518 3.960 -0.000 0.000 0.300 16 G HA3 0.558 4.518 3.960 -0.000 0.000 0.300 16 G C -1.823 173.062 174.900 -0.024 0.000 1.330 16 G CA -0.842 44.244 45.100 -0.024 0.000 0.813 16 G HN 0.575 nan 8.290 nan 0.000 0.487 17 I N 0.675 121.222 120.570 -0.040 0.000 2.499 17 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 17 I C -1.010 175.039 176.117 -0.113 0.000 1.048 17 I CA -0.812 60.452 61.300 -0.060 0.000 1.062 17 I CB 2.086 40.048 38.000 -0.063 0.000 1.238 17 I HN 0.156 nan 8.210 nan 0.000 0.426 18 I N 5.471 125.966 120.570 -0.125 0.000 2.436 18 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 18 I C -0.411 175.460 176.117 -0.410 0.000 1.010 18 I CA -0.628 60.516 61.300 -0.261 0.000 1.098 18 I CB 1.680 39.604 38.000 -0.127 0.000 1.266 18 I HN 0.546 nan 8.210 nan 0.000 0.434 19 N N 5.727 123.940 118.700 -0.811 0.000 2.466 19 N HA 0.609 5.349 4.740 -0.000 0.000 0.294 19 N C -1.228 173.686 175.510 -0.993 0.000 1.129 19 N CA -0.254 52.235 53.050 -0.936 0.000 0.931 19 N CB 2.228 39.745 38.487 -1.616 0.000 1.193 19 N HN 0.257 nan 8.380 nan 0.000 0.500 20 F N 0.052 119.767 119.950 -0.391 0.000 2.556 20 F HA 0.355 4.882 4.527 -0.000 0.000 0.314 20 F C 0.277 176.126 175.800 0.082 0.000 1.106 20 F CA -0.712 57.237 58.000 -0.084 0.000 0.911 20 F CB 2.314 41.292 39.000 -0.036 0.000 1.190 20 F HN 0.335 nan 8.300 nan 0.000 0.448 21 E N 2.500 122.958 120.200 0.431 0.000 2.304 21 E HA 0.316 4.665 4.350 -0.000 0.000 0.277 21 E C -1.840 174.915 176.600 0.258 0.000 0.898 21 E CA -0.694 55.920 56.400 0.357 0.000 0.764 21 E CB 2.139 32.111 29.700 0.453 0.000 1.216 21 E HN 0.703 nan 8.360 nan 0.000 0.419 22 Q N 4.542 124.450 119.800 0.181 0.000 2.294 22 Q HA 0.284 4.624 4.340 -0.000 0.000 0.264 22 Q C -0.388 175.670 176.000 0.096 0.000 0.992 22 Q CA -0.412 55.471 55.803 0.133 0.000 0.747 22 Q CB 1.280 30.091 28.738 0.123 0.000 1.262 22 Q HN 0.576 nan 8.270 nan 0.000 0.452 23 K N 1.400 121.848 120.400 0.079 0.000 2.031 23 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 23 K C 0.001 176.629 176.600 0.047 0.000 1.049 23 K CA 0.798 57.119 56.287 0.057 0.000 0.939 23 K CB 0.348 32.874 32.500 0.043 0.000 0.717 23 K HN 0.517 nan 8.250 nan 0.000 0.438 24 E N 0.692 120.920 120.200 0.046 0.000 2.231 24 E HA 0.121 4.471 4.350 -0.000 0.000 0.277 24 E C 0.701 177.325 176.600 0.040 0.000 0.999 24 E CA -0.090 56.333 56.400 0.037 0.000 0.827 24 E CB 1.759 31.479 29.700 0.033 0.000 1.101 24 E HN -0.024 nan 8.360 nan 0.000 0.393 25 S N 2.592 118.311 115.700 0.031 0.000 2.401 25 S HA -0.276 4.194 4.470 -0.000 0.000 0.236 25 S C 1.184 175.803 174.600 0.032 0.000 1.058 25 S CA 2.239 60.456 58.200 0.028 0.000 1.151 25 S CB -0.340 62.871 63.200 0.018 0.000 1.049 25 S HN 0.710 nan 8.310 nan 0.000 0.432 26 N N 0.852 119.569 118.700 0.028 0.000 2.279 26 N HA 0.289 5.029 4.740 -0.000 0.000 0.226 26 N C 0.518 176.054 175.510 0.043 0.000 1.126 26 N CA -0.145 52.923 53.050 0.031 0.000 0.846 26 N CB 0.314 38.810 38.487 0.014 0.000 1.050 26 N HN 0.325 nan 8.380 nan 0.000 0.502 27 G N 1.656 110.484 108.800 0.048 0.000 2.563 27 G HA2 0.306 4.266 3.960 -0.000 0.000 0.283 27 G HA3 0.306 4.266 3.960 -0.000 0.000 0.283 27 G C -2.324 172.618 174.900 0.070 0.000 1.309 27 G CA -1.160 43.971 45.100 0.052 0.000 1.022 27 G HN 0.065 nan 8.290 nan 0.000 0.501 28 P HA 0.243 nan 4.420 nan 0.000 0.272 28 P C -0.728 176.639 177.300 0.112 0.000 1.230 28 P CA -0.172 62.980 63.100 0.087 0.000 0.788 28 P CB 1.429 33.171 31.700 0.071 0.000 0.949 29 V N 2.894 122.893 119.914 0.142 0.000 2.495 29 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 29 V C 0.515 176.733 176.094 0.208 0.000 1.031 29 V CA -0.631 61.786 62.300 0.194 0.000 0.871 29 V CB 1.512 33.480 31.823 0.242 0.000 0.988 29 V HN 0.446 nan 8.190 nan 0.000 0.432 30 K N 3.218 123.763 120.400 0.242 0.000 2.156 30 K HA 0.718 5.038 4.320 -0.000 0.000 0.271 30 K C -1.192 175.611 176.600 0.339 0.000 0.995 30 K CA -0.583 55.858 56.287 0.257 0.000 0.890 30 K CB 2.079 34.702 32.500 0.206 0.000 1.073 30 K HN 0.444 nan 8.250 nan 0.000 0.454 31 V N 3.714 123.767 119.914 0.231 0.000 2.407 31 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 31 V C -1.088 175.085 176.094 0.130 0.000 1.018 31 V CA -0.836 61.449 62.300 -0.026 0.000 0.842 31 V CB 0.327 32.085 31.823 -0.108 0.000 0.996 31 V HN 0.923 nan 8.190 nan 0.000 0.426 32 W N 3.666 124.846 121.300 -0.199 0.000 3.167 32 W HA 0.952 5.612 4.660 -0.000 0.000 0.324 32 W C -0.111 176.334 176.519 -0.123 0.000 1.230 32 W CA -0.112 57.153 57.345 -0.133 0.000 1.184 32 W CB 1.449 30.858 29.460 -0.085 0.000 1.414 32 W HN 0.967 nan 8.180 nan 0.000 0.551 33 G N 0.484 109.255 108.800 -0.048 0.000 2.367 33 G HA2 0.451 4.411 3.960 -0.000 0.000 0.272 33 G HA3 0.451 4.411 3.960 -0.000 0.000 0.272 33 G C -1.596 173.275 174.900 -0.048 0.000 1.271 33 G CA -0.173 44.854 45.100 -0.121 0.000 0.893 33 G HN 1.156 nan 8.290 nan 0.000 0.485 34 S N -1.294 114.369 115.700 -0.062 0.000 2.579 34 S HA 0.841 5.311 4.470 -0.000 0.000 0.272 34 S C -1.427 173.141 174.600 -0.054 0.000 1.141 34 S CA -0.637 57.533 58.200 -0.050 0.000 0.843 34 S CB 1.364 64.550 63.200 -0.023 0.000 1.122 34 S HN 0.851 nan 8.310 nan 0.000 0.468 35 I N 2.761 123.296 120.570 -0.057 0.000 2.722 35 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 35 I C -0.786 175.301 176.117 -0.051 0.000 1.161 35 I CA -0.767 60.501 61.300 -0.053 0.000 1.032 35 I CB 2.460 40.420 38.000 -0.066 0.000 1.244 35 I HN 0.733 nan 8.210 nan 0.000 0.421 36 K N 2.479 122.851 120.400 -0.046 0.000 2.433 36 K HA 0.848 5.168 4.320 -0.000 0.000 0.252 36 K C 0.402 176.973 176.600 -0.048 0.000 1.015 36 K CA -0.452 55.811 56.287 -0.040 0.000 0.860 36 K CB 2.115 34.599 32.500 -0.027 0.000 1.359 36 K HN 0.776 nan 8.250 nan 0.000 0.452 37 G N 0.254 109.031 108.800 -0.039 0.000 2.141 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 37 G C -0.332 174.535 174.900 -0.055 0.000 0.982 37 G CA 0.241 45.318 45.100 -0.038 0.000 0.662 37 G HN 0.343 nan 8.290 nan 0.000 0.527 38 L N 1.137 122.317 121.223 -0.072 0.000 2.375 38 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 38 L C 1.384 178.265 176.870 0.018 0.000 1.058 38 L CA -0.384 54.386 54.840 -0.116 0.000 0.803 38 L CB 1.399 43.316 42.059 -0.237 0.000 1.212 38 L HN 0.326 nan 8.230 nan 0.000 0.451 39 T N -1.965 112.666 114.554 0.129 0.000 2.897 39 T HA 0.154 4.504 4.350 -0.000 0.000 0.294 39 T C -0.023 174.814 174.700 0.228 0.000 1.004 39 T CA -0.785 61.419 62.100 0.174 0.000 1.106 39 T CB 1.122 70.101 68.868 0.184 0.000 0.949 39 T HN 0.628 nan 8.240 nan 0.000 0.520 40 E N 1.219 121.485 120.200 0.109 0.000 2.502 40 E HA 0.377 4.727 4.350 -0.000 0.000 0.261 40 E C 0.772 177.398 176.600 0.043 0.000 0.974 40 E CA 0.929 57.373 56.400 0.073 0.000 0.936 40 E CB -0.471 29.251 29.700 0.036 0.000 0.926 40 E HN 1.150 nan 8.360 nan 0.000 0.459 41 G N 2.459 111.273 108.800 0.023 0.000 2.362 41 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.517 41 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.517 41 G C -0.900 173.941 174.900 -0.099 0.000 1.256 41 G CA -0.553 44.515 45.100 -0.052 0.000 1.027 41 G HN 0.556 nan 8.290 nan 0.000 0.491 42 L N 1.096 122.217 121.223 -0.170 0.000 2.417 42 L HA 0.584 4.924 4.340 -0.000 0.000 0.268 42 L C 0.201 176.854 176.870 -0.362 0.000 1.158 42 L CA -0.584 54.165 54.840 -0.152 0.000 0.819 42 L CB 0.940 42.952 42.059 -0.080 0.000 1.112 42 L HN 0.573 nan 8.230 nan 0.000 0.458 43 H N 1.022 120.114 119.070 0.037 0.000 2.856 43 H HA 0.203 4.759 4.556 -0.000 0.000 0.355 43 H C -0.102 175.292 175.328 0.109 0.000 1.079 43 H CA -0.640 55.456 56.048 0.080 0.000 1.240 43 H CB 1.980 31.782 29.762 0.067 0.000 1.701 43 H HN 0.752 nan 8.280 nan 0.000 0.527 44 G N 1.525 110.490 108.800 0.275 0.000 2.474 44 G HA2 0.165 4.125 3.960 -0.000 0.000 0.233 44 G HA3 0.165 4.125 3.960 -0.000 0.000 0.233 44 G C -0.917 174.074 174.900 0.152 0.000 1.278 44 G CA 0.205 45.414 45.100 0.181 0.000 0.861 44 G HN 0.365 nan 8.290 nan 0.000 0.567 45 F N 2.419 122.067 119.950 -0.503 0.000 2.745 45 F HA 0.486 5.013 4.527 -0.000 0.000 0.343 45 F C -0.468 175.025 175.800 -0.512 0.000 1.196 45 F CA -0.871 56.934 58.000 -0.324 0.000 1.021 45 F CB 1.166 40.092 39.000 -0.123 0.000 1.297 45 F HN 0.649 nan 8.300 nan 0.000 0.486 46 H N 2.310 121.352 119.070 -0.047 0.000 2.985 46 H HA 0.698 5.254 4.556 -0.000 0.000 0.360 46 H C -1.352 173.928 175.328 -0.080 0.000 1.221 46 H CA -1.328 54.653 56.048 -0.111 0.000 1.121 46 H CB 1.910 31.494 29.762 -0.297 0.000 1.854 46 H HN 0.183 nan 8.280 nan 0.000 0.551 47 V N 2.387 122.349 119.914 0.079 0.000 2.370 47 V HA 0.153 4.273 4.120 -0.000 0.000 0.279 47 V C 0.009 176.178 176.094 0.125 0.000 1.029 47 V CA -0.459 61.879 62.300 0.063 0.000 0.870 47 V CB 0.323 32.156 31.823 0.018 0.000 0.984 47 V HN 0.706 nan 8.190 nan 0.000 0.451 48 H N 2.701 121.756 119.070 -0.025 0.000 2.488 48 H HA 0.216 4.772 4.556 -0.000 0.000 0.347 48 H C 0.885 176.131 175.328 -0.136 0.000 1.174 48 H CA -0.401 55.644 56.048 -0.006 0.000 1.307 48 H CB 2.162 31.944 29.762 0.033 0.000 1.517 48 H HN 0.746 nan 8.280 nan 0.000 0.554 49 E N 1.921 122.029 120.200 -0.153 0.000 2.097 49 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 49 E C -0.504 175.751 176.600 -0.576 0.000 1.000 49 E CA 1.320 57.431 56.400 -0.482 0.000 0.804 49 E CB 0.219 29.371 29.700 -0.913 0.000 0.740 49 E HN 0.250 nan 8.360 nan 0.000 0.454 50 F N -0.999 118.967 119.950 0.027 0.000 2.469 50 F HA 0.421 4.948 4.527 -0.000 0.000 0.332 50 F C 0.890 176.671 175.800 -0.032 0.000 1.103 50 F CA -0.873 57.119 58.000 -0.014 0.000 0.979 50 F CB 1.801 40.804 39.000 0.006 0.000 1.137 50 F HN -0.161 nan 8.300 nan 0.000 0.463 51 G N 1.092 109.972 108.800 0.134 0.000 3.574 51 G HA2 0.087 4.047 3.960 -0.000 0.000 0.262 51 G HA3 0.087 4.047 3.960 -0.000 0.000 0.262 51 G C -0.724 174.204 174.900 0.046 0.000 1.231 51 G CA -0.126 44.998 45.100 0.041 0.000 1.608 51 G HN 0.502 nan 8.290 nan 0.000 0.628 52 D N 0.101 120.551 120.400 0.083 0.000 2.414 52 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 52 D C 0.297 176.612 176.300 0.025 0.000 1.070 52 D CA -0.575 53.448 54.000 0.038 0.000 0.839 52 D CB 0.529 41.342 40.800 0.021 0.000 1.079 52 D HN 0.201 nan 8.370 nan 0.000 0.521 53 N N 2.454 121.155 118.700 0.002 0.000 2.214 53 N HA -0.063 4.676 4.740 -0.000 0.000 0.214 53 N C 1.184 176.688 175.510 -0.010 0.000 1.132 53 N CA 0.170 53.216 53.050 -0.007 0.000 0.856 53 N CB 0.533 39.011 38.487 -0.016 0.000 1.020 53 N HN 0.465 nan 8.380 nan 0.000 0.509 54 T N -1.852 112.695 114.554 -0.011 0.000 2.685 54 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 54 T C 1.337 176.030 174.700 -0.011 0.000 1.034 54 T CA 1.390 63.481 62.100 -0.015 0.000 1.149 54 T CB -0.213 68.642 68.868 -0.021 0.000 0.860 54 T HN 0.164 nan 8.240 nan 0.000 0.449 55 A N 0.816 123.632 122.820 -0.007 0.000 2.713 55 A HA 0.721 5.041 4.320 -0.000 0.000 0.296 55 A C 1.161 178.743 177.584 -0.004 0.000 1.255 55 A CA 0.168 52.202 52.037 -0.004 0.000 0.955 55 A CB -0.770 18.230 19.000 -0.001 0.000 1.149 55 A HN 1.396 nan 8.150 nan 0.000 0.538 56 G N -1.346 107.448 108.800 -0.009 0.000 2.615 56 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 56 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 56 G C 0.807 175.695 174.900 -0.020 0.000 1.339 56 G CA -0.306 44.784 45.100 -0.015 0.000 0.884 56 G HN 0.695 nan 8.290 nan 0.000 0.559 57 c N 0.119 118.696 118.600 -0.037 0.000 2.432 57 c HA 0.109 4.679 4.570 -0.000 0.000 0.282 57 c C 3.107 177.174 174.090 -0.040 0.000 1.388 57 c CA 1.798 58.087 56.329 -0.066 0.000 1.777 57 c CB -1.580 40.861 42.510 -0.115 0.000 1.882 57 c HN 0.864 nan 8.230 nan 0.000 0.520 58 T N 1.689 116.240 114.554 -0.004 0.000 2.803 58 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 58 T C 1.811 176.548 174.700 0.063 0.000 1.052 58 T CA 1.966 64.085 62.100 0.032 0.000 1.136 58 T CB -0.336 68.550 68.868 0.031 0.000 0.864 58 T HN 0.781 nan 8.240 nan 0.000 0.467 59 S N 1.121 116.852 115.700 0.051 0.000 2.607 59 S HA 0.334 4.804 4.470 -0.000 0.000 0.224 59 S C 2.056 176.749 174.600 0.156 0.000 0.969 59 S CA 0.327 58.574 58.200 0.078 0.000 0.927 59 S CB -0.262 62.957 63.200 0.032 0.000 0.772 59 S HN 0.491 nan 8.310 nan 0.000 0.533 60 A N 1.431 124.336 122.820 0.141 0.000 2.119 60 A HA 0.513 4.833 4.320 -0.000 0.000 0.217 60 A C 1.554 179.325 177.584 0.312 0.000 1.153 60 A CA 0.631 52.780 52.037 0.187 0.000 0.692 60 A CB -1.120 17.895 19.000 0.024 0.000 0.799 60 A HN 1.386 nan 8.150 nan 0.000 0.458 61 G N -0.971 108.032 108.800 0.338 0.000 2.681 61 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 61 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 61 G C -2.629 172.409 174.900 0.230 0.000 1.353 61 G CA -0.274 45.011 45.100 0.307 0.000 0.872 61 G HN 0.469 nan 8.290 nan 0.000 0.557 62 P HA 0.270 nan 4.420 nan 0.000 0.289 62 P C -0.140 177.012 177.300 -0.247 0.000 1.299 62 P CA -0.408 62.623 63.100 -0.114 0.000 0.766 62 P CB 0.359 31.953 31.700 -0.178 0.000 1.226 63 H N -1.025 117.726 119.070 -0.532 0.000 2.815 63 H HA 0.058 4.614 4.556 -0.000 0.000 0.350 63 H C 0.133 175.276 175.328 -0.309 0.000 1.080 63 H CA -0.554 55.185 56.048 -0.514 0.000 1.433 63 H CB -0.008 29.542 29.762 -0.352 0.000 1.432 63 H HN 0.348 nan 8.280 nan 0.000 0.592 64 F N 3.311 123.140 119.950 -0.202 0.000 2.571 64 F HA -0.111 4.416 4.527 -0.000 0.000 0.390 64 F C 0.387 176.074 175.800 -0.188 0.000 1.043 64 F CA -0.032 57.847 58.000 -0.201 0.000 1.164 64 F CB 0.160 39.074 39.000 -0.144 0.000 1.049 64 F HN 0.541 nan 8.300 nan 0.000 0.552 65 N N 8.237 126.656 118.700 -0.470 0.000 2.711 65 N HA 0.252 4.992 4.740 -0.000 0.000 0.263 65 N C -1.988 173.252 175.510 -0.451 0.000 1.667 65 N CA -1.594 51.174 53.050 -0.470 0.000 0.785 65 N CB 0.559 38.804 38.487 -0.403 0.000 1.231 65 N HN 0.265 nan 8.380 nan 0.000 0.503 66 P HA -0.043 nan 4.420 nan 0.000 0.223 66 P C 0.837 178.020 177.300 -0.195 0.000 1.151 66 P CA 0.675 63.547 63.100 -0.380 0.000 0.787 66 P CB 0.600 32.045 31.700 -0.425 0.000 0.788 67 L N -0.921 120.172 121.223 -0.218 0.000 2.592 67 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 67 L C 0.412 177.242 176.870 -0.067 0.000 1.127 67 L CA 0.003 54.786 54.840 -0.096 0.000 0.884 67 L CB -0.657 41.349 42.059 -0.088 0.000 1.065 67 L HN -0.148 nan 8.230 nan 0.000 0.457 68 S N 0.978 116.627 115.700 -0.085 0.000 3.608 68 S HA -0.167 4.303 4.470 -0.000 0.000 0.382 68 S C 0.339 174.935 174.600 -0.008 0.000 0.945 68 S CA 0.662 58.834 58.200 -0.046 0.000 1.256 68 S CB -0.947 62.233 63.200 -0.034 0.000 0.913 68 S HN 0.504 nan 8.310 nan 0.000 0.518 69 R N 0.224 120.743 120.500 0.031 0.000 3.006 69 R HA 0.556 4.896 4.340 -0.000 0.000 0.235 69 R C -0.131 176.229 176.300 0.100 0.000 1.362 69 R CA -1.173 54.950 56.100 0.038 0.000 1.067 69 R CB 0.605 30.903 30.300 -0.002 0.000 1.396 69 R HN 0.008 nan 8.270 nan 0.000 0.504 70 K N 0.932 121.335 120.400 0.005 0.000 2.090 70 K HA 0.139 4.459 4.320 -0.000 0.000 0.250 70 K C -0.207 176.196 176.600 -0.328 0.000 1.004 70 K CA -0.389 55.878 56.287 -0.032 0.000 0.919 70 K CB 0.623 33.102 32.500 -0.035 0.000 1.045 70 K HN 0.508 nan 8.250 nan 0.000 0.471 71 H N -0.930 117.807 119.070 -0.556 0.000 2.707 71 H HA 0.382 4.938 4.556 -0.000 0.000 0.359 71 H C 0.198 175.319 175.328 -0.346 0.000 1.113 71 H CA 1.166 56.733 56.048 -0.801 0.000 1.422 71 H CB 0.631 30.150 29.762 -0.405 0.000 1.443 71 H HN 0.703 nan 8.280 nan 0.000 0.591 72 G N 1.337 109.580 108.800 -0.929 0.000 2.619 72 G HA2 0.458 4.418 3.960 -0.000 0.000 0.305 72 G HA3 0.458 4.418 3.960 -0.000 0.000 0.305 72 G C -0.543 174.082 174.900 -0.457 0.000 1.330 72 G CA -0.498 44.306 45.100 -0.494 0.000 0.789 72 G HN 0.883 nan 8.290 nan 0.000 0.487 73 G N -0.584 108.099 108.800 -0.196 0.000 2.537 73 G HA2 0.554 4.514 3.960 -0.000 0.000 0.273 73 G HA3 0.554 4.514 3.960 -0.000 0.000 0.273 73 G C -0.750 174.107 174.900 -0.072 0.000 1.189 73 G CA -0.771 44.274 45.100 -0.092 0.000 0.881 73 G HN 0.375 nan 8.290 nan 0.000 0.535 74 P HA -0.097 nan 4.420 nan 0.000 0.221 74 P C 1.048 178.348 177.300 0.000 0.000 1.145 74 P CA 1.183 64.287 63.100 0.007 0.000 0.795 74 P CB 0.326 32.057 31.700 0.051 0.000 0.775 75 K N -0.906 119.490 120.400 -0.005 0.000 2.361 75 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 75 K C 0.420 177.009 176.600 -0.017 0.000 1.039 75 K CA 0.072 56.356 56.287 -0.004 0.000 1.001 75 K CB -0.086 32.414 32.500 -0.000 0.000 0.795 75 K HN 0.184 nan 8.250 nan 0.000 0.495 76 D N 1.252 121.630 120.400 -0.036 0.000 2.372 76 D HA -0.051 4.589 4.640 -0.000 0.000 0.243 76 D C 1.014 177.287 176.300 -0.045 0.000 1.121 76 D CA 0.237 54.209 54.000 -0.047 0.000 0.898 76 D CB 1.446 42.200 40.800 -0.075 0.000 1.202 76 D HN 0.020 nan 8.370 nan 0.000 0.428 77 E N 1.097 121.274 120.200 -0.037 0.000 2.072 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 77 E C 0.169 176.742 176.600 -0.046 0.000 0.982 77 E CA 0.890 57.272 56.400 -0.030 0.000 0.803 77 E CB 0.124 29.812 29.700 -0.021 0.000 0.755 77 E HN 0.325 nan 8.360 nan 0.000 0.453 78 E N 0.694 120.859 120.200 -0.058 0.000 1.996 78 E HA 0.248 4.598 4.350 -0.000 0.000 0.280 78 E C -0.879 175.643 176.600 -0.130 0.000 1.092 78 E CA -0.259 56.096 56.400 -0.076 0.000 0.862 78 E CB 0.045 29.706 29.700 -0.064 0.000 1.066 78 E HN 0.269 nan 8.360 nan 0.000 0.396 79 R N 1.552 121.964 120.500 -0.146 0.000 2.752 79 R HA 0.426 4.766 4.340 -0.000 0.000 0.277 79 R C -1.075 175.132 176.300 -0.156 0.000 1.024 79 R CA -0.860 55.093 56.100 -0.246 0.000 0.866 79 R CB 0.418 30.591 30.300 -0.212 0.000 1.278 79 R HN 0.370 nan 8.270 nan 0.000 0.473 80 H N -0.548 118.459 119.070 -0.104 0.000 2.551 80 H HA 0.214 4.770 4.556 -0.000 0.000 0.358 80 H C 0.715 175.962 175.328 -0.135 0.000 1.151 80 H CA -0.715 55.272 56.048 -0.103 0.000 1.374 80 H CB 1.713 31.479 29.762 0.006 0.000 1.473 80 H HN 0.260 nan 8.280 nan 0.000 0.574 81 V N 2.249 122.095 119.914 -0.114 0.000 2.490 81 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 81 V C 2.158 178.272 176.094 0.033 0.000 1.061 81 V CA 2.295 64.495 62.300 -0.167 0.000 1.064 81 V CB -0.575 30.951 31.823 -0.497 0.000 0.670 81 V HN 1.057 nan 8.190 nan 0.000 0.461 82 G N -0.851 108.012 108.800 0.104 0.000 2.985 82 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.209 82 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.209 82 G C 0.108 175.078 174.900 0.115 0.000 1.165 82 G CA -0.191 44.995 45.100 0.143 0.000 0.776 82 G HN 0.435 nan 8.290 nan 0.000 0.541 83 D N 0.952 121.423 120.400 0.117 0.000 2.359 83 D HA 0.168 4.808 4.640 -0.000 0.000 0.250 83 D C 0.939 177.331 176.300 0.152 0.000 1.264 83 D CA 0.088 54.178 54.000 0.150 0.000 0.911 83 D CB 1.347 42.118 40.800 -0.047 0.000 1.056 83 D HN 0.122 nan 8.370 nan 0.000 0.499 84 L N 1.589 122.937 121.223 0.208 0.000 2.818 84 L HA 0.234 4.574 4.340 -0.000 0.000 0.243 84 L C 1.576 178.569 176.870 0.205 0.000 1.185 84 L CA -0.319 54.641 54.840 0.200 0.000 0.988 84 L CB -0.144 42.069 42.059 0.258 0.000 1.292 84 L HN 0.558 nan 8.230 nan 0.000 0.519 85 G N 1.207 110.116 108.800 0.182 0.000 2.536 85 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 85 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 85 G C -0.087 174.887 174.900 0.124 0.000 1.152 85 G CA -0.171 45.017 45.100 0.148 0.000 0.970 85 G HN 0.345 nan 8.290 nan 0.000 0.549 86 N N -0.242 118.510 118.700 0.087 0.000 2.312 86 N HA 0.645 5.385 4.740 -0.000 0.000 0.296 86 N C -0.227 175.263 175.510 -0.033 0.000 1.193 86 N CA 0.246 53.328 53.050 0.054 0.000 0.773 86 N CB 2.402 40.914 38.487 0.042 0.000 1.435 86 N HN 1.260 nan 8.380 nan 0.000 0.484 87 V N -1.917 117.952 119.914 -0.075 0.000 2.919 87 V HA 0.749 4.869 4.120 -0.000 0.000 0.316 87 V C -0.129 175.936 176.094 -0.048 0.000 1.077 87 V CA -0.511 61.681 62.300 -0.181 0.000 0.977 87 V CB 1.658 33.243 31.823 -0.396 0.000 1.039 87 V HN 0.577 nan 8.190 nan 0.000 0.441 88 T N 2.718 117.241 114.554 -0.051 0.000 2.786 88 T HA 0.775 5.125 4.350 -0.000 0.000 0.283 88 T C -0.036 174.672 174.700 0.012 0.000 0.992 88 T CA 0.039 62.137 62.100 -0.004 0.000 0.954 88 T CB 1.316 70.173 68.868 -0.018 0.000 0.934 88 T HN 1.328 nan 8.240 nan 0.000 0.440 89 A N 3.429 126.290 122.820 0.068 0.000 2.290 89 A HA 0.631 4.951 4.320 -0.000 0.000 0.310 89 A C 0.322 177.927 177.584 0.036 0.000 1.202 89 A CA -0.908 51.163 52.037 0.057 0.000 0.837 89 A CB 0.223 19.290 19.000 0.113 0.000 1.139 89 A HN 0.877 nan 8.150 nan 0.000 0.509 90 D N 1.711 122.121 120.400 0.016 0.000 2.380 90 D HA 0.055 4.695 4.640 -0.000 0.000 0.254 90 D C 1.180 177.489 176.300 0.016 0.000 1.288 90 D CA -0.073 53.933 54.000 0.011 0.000 1.008 90 D CB 0.414 41.215 40.800 0.003 0.000 1.099 90 D HN 0.557 nan 8.370 nan 0.000 0.537 91 K N -0.931 119.476 120.400 0.011 0.000 2.218 91 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 91 K C 0.102 176.709 176.600 0.012 0.000 1.046 91 K CA 1.362 57.656 56.287 0.012 0.000 0.933 91 K CB -0.315 32.190 32.500 0.007 0.000 0.728 91 K HN 0.224 nan 8.250 nan 0.000 0.454 92 D N 0.474 120.879 120.400 0.008 0.000 2.325 92 D HA 0.098 4.738 4.640 -0.000 0.000 0.234 92 D C 0.856 177.159 176.300 0.005 0.000 1.122 92 D CA 0.738 54.742 54.000 0.006 0.000 0.850 92 D CB 0.502 41.303 40.800 0.002 0.000 0.921 92 D HN 0.515 nan 8.370 nan 0.000 0.513 93 G N 0.066 108.874 108.800 0.012 0.000 2.168 93 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 93 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 93 G C 0.358 175.255 174.900 -0.005 0.000 0.977 93 G CA 0.394 45.500 45.100 0.010 0.000 0.659 93 G HN 0.327 nan 8.290 nan 0.000 0.533 94 V N 0.443 120.354 119.914 -0.005 0.000 2.427 94 V HA 0.778 4.898 4.120 -0.000 0.000 0.286 94 V C 0.515 176.598 176.094 -0.018 0.000 1.034 94 V CA -0.119 62.171 62.300 -0.016 0.000 0.893 94 V CB 1.741 33.556 31.823 -0.013 0.000 0.982 94 V HN 1.157 nan 8.190 nan 0.000 0.452 95 A N 3.396 126.195 122.820 -0.035 0.000 2.323 95 A HA 0.606 4.926 4.320 -0.000 0.000 0.305 95 A C -0.595 176.949 177.584 -0.066 0.000 1.275 95 A CA -0.663 51.344 52.037 -0.049 0.000 0.804 95 A CB 0.291 19.252 19.000 -0.066 0.000 1.152 95 A HN 0.744 nan 8.150 nan 0.000 0.487 96 D N 1.603 121.973 120.400 -0.049 0.000 2.351 96 D HA 0.395 5.035 4.640 -0.000 0.000 0.251 96 D C -0.170 176.088 176.300 -0.070 0.000 1.137 96 D CA 0.408 54.385 54.000 -0.039 0.000 0.879 96 D CB 1.737 42.528 40.800 -0.015 0.000 1.181 96 D HN 0.189 nan 8.370 nan 0.000 0.448 97 V N 1.469 121.337 119.914 -0.077 0.000 2.513 97 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 97 V C 0.067 176.152 176.094 -0.014 0.000 1.035 97 V CA -0.509 61.715 62.300 -0.127 0.000 0.889 97 V CB 1.917 33.580 31.823 -0.266 0.000 0.988 97 V HN 0.538 nan 8.190 nan 0.000 0.440 98 S N 5.024 120.714 115.700 -0.016 0.000 2.536 98 S HA 0.663 5.133 4.470 -0.000 0.000 0.246 98 S C -1.220 173.399 174.600 0.032 0.000 1.077 98 S CA -0.335 57.900 58.200 0.057 0.000 1.091 98 S CB 0.215 63.440 63.200 0.041 0.000 1.148 98 S HN 0.556 nan 8.310 nan 0.000 0.447 99 I N 2.787 123.396 120.570 0.065 0.000 2.828 99 I HA 0.567 4.737 4.170 -0.000 0.000 0.302 99 I C -0.473 175.705 176.117 0.102 0.000 1.101 99 I CA -0.721 60.622 61.300 0.072 0.000 1.031 99 I CB 2.403 40.460 38.000 0.094 0.000 1.231 99 I HN 0.562 nan 8.210 nan 0.000 0.427 100 E N 3.202 123.456 120.200 0.091 0.000 2.246 100 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 100 E C -1.932 174.727 176.600 0.099 0.000 0.880 100 E CA -0.513 55.946 56.400 0.097 0.000 0.762 100 E CB 2.145 31.884 29.700 0.066 0.000 1.180 100 E HN 0.594 nan 8.360 nan 0.000 0.416 101 D N 1.663 122.135 120.400 0.120 0.000 2.738 101 D HA 0.319 4.959 4.640 -0.000 0.000 0.237 101 D C -0.353 176.012 176.300 0.109 0.000 1.123 101 D CA -0.484 53.583 54.000 0.113 0.000 0.856 101 D CB 1.940 42.822 40.800 0.136 0.000 1.552 101 D HN 0.255 nan 8.370 nan 0.000 0.480 102 S N 0.990 116.743 115.700 0.088 0.000 2.517 102 S HA 0.051 4.521 4.470 -0.000 0.000 0.214 102 S C 1.541 176.198 174.600 0.096 0.000 0.991 102 S CA -0.233 58.017 58.200 0.084 0.000 0.906 102 S CB 0.496 63.734 63.200 0.063 0.000 0.789 102 S HN 0.385 nan 8.310 nan 0.000 0.513 103 V N 2.944 122.915 119.914 0.095 0.000 2.331 103 V HA 0.109 4.229 4.120 -0.000 0.000 0.242 103 V C 1.225 177.402 176.094 0.138 0.000 1.034 103 V CA 0.680 63.040 62.300 0.100 0.000 1.027 103 V CB -0.486 31.365 31.823 0.047 0.000 0.667 103 V HN 0.555 nan 8.190 nan 0.000 0.457 104 I N -0.952 119.699 120.570 0.136 0.000 3.060 104 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 104 I C 0.150 176.370 176.117 0.170 0.000 1.190 104 I CA 0.533 61.933 61.300 0.166 0.000 1.363 104 I CB 0.663 38.762 38.000 0.165 0.000 1.396 104 I HN 0.188 nan 8.210 nan 0.000 0.607 105 S N 2.643 118.441 115.700 0.163 0.000 2.596 105 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 105 S C -0.223 174.414 174.600 0.063 0.000 1.155 105 S CA -0.892 57.382 58.200 0.125 0.000 0.827 105 S CB 1.629 64.911 63.200 0.138 0.000 1.130 105 S HN 0.701 nan 8.310 nan 0.000 0.467 106 L N 1.980 123.228 121.223 0.043 0.000 2.818 106 L HA 0.436 4.776 4.340 -0.000 0.000 0.243 106 L C -0.157 176.715 176.870 0.004 0.000 1.185 106 L CA 0.011 54.848 54.840 -0.005 0.000 0.988 106 L CB 0.452 42.516 42.059 0.007 0.000 1.292 106 L HN 0.414 nan 8.230 nan 0.000 0.519 107 S N -1.008 114.708 115.700 0.027 0.000 2.556 107 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 107 S C 0.079 174.698 174.600 0.031 0.000 1.135 107 S CA -0.090 58.123 58.200 0.022 0.000 0.858 107 S CB 2.279 65.491 63.200 0.021 0.000 1.114 107 S HN 0.433 nan 8.310 nan 0.000 0.468 108 G N 2.332 111.145 108.800 0.021 0.000 2.697 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.240 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.240 108 G C 0.235 175.167 174.900 0.053 0.000 1.346 108 G CA 0.797 45.907 45.100 0.017 0.000 0.887 108 G HN 0.991 nan 8.290 nan 0.000 0.569 109 D N -1.686 118.733 120.400 0.032 0.000 2.172 109 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 109 D C 1.554 178.049 176.300 0.325 0.000 0.999 109 D CA 2.310 56.374 54.000 0.107 0.000 0.856 109 D CB -0.384 40.421 40.800 0.009 0.000 0.934 109 D HN 0.790 nan 8.370 nan 0.000 0.453 110 H N -0.718 118.447 119.070 0.158 0.000 2.519 110 H HA 0.276 4.832 4.556 -0.000 0.000 0.289 110 H C 0.277 175.783 175.328 0.296 0.000 1.040 110 H CA -0.519 55.693 56.048 0.273 0.000 1.165 110 H CB 0.367 30.212 29.762 0.138 0.000 1.462 110 H HN 0.029 nan 8.280 nan 0.000 0.555 111 S N 1.535 117.385 115.700 0.250 0.000 2.549 111 S HA 0.012 4.482 4.470 -0.000 0.000 0.286 111 S C 1.382 175.911 174.600 -0.118 0.000 1.314 111 S CA -0.488 57.747 58.200 0.059 0.000 1.062 111 S CB 0.251 63.453 63.200 0.004 0.000 0.865 111 S HN 0.546 nan 8.310 nan 0.000 0.498 112 I N 2.879 123.332 120.570 -0.194 0.000 3.956 112 I HA 0.389 4.559 4.170 -0.000 0.000 0.333 112 I C -0.177 175.731 176.117 -0.348 0.000 1.302 112 I CA -0.552 60.525 61.300 -0.372 0.000 1.122 112 I CB 0.053 37.860 38.000 -0.321 0.000 1.013 112 I HN 0.366 nan 8.210 nan 0.000 0.405 113 I N 3.791 124.208 120.570 -0.256 0.000 2.683 113 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 113 I C 1.538 177.546 176.117 -0.182 0.000 1.175 113 I CA 1.405 62.580 61.300 -0.208 0.000 1.429 113 I CB -0.129 37.791 38.000 -0.133 0.000 1.371 113 I HN 0.617 nan 8.210 nan 0.000 0.569 114 G N 6.227 114.932 108.800 -0.158 0.000 2.176 114 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 114 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 114 G C 0.629 175.453 174.900 -0.126 0.000 0.979 114 G CA -0.154 44.877 45.100 -0.115 0.000 0.641 114 G HN 0.580 nan 8.290 nan 0.000 0.530 115 R N -0.441 119.940 120.500 -0.198 0.000 2.730 115 R HA 0.711 5.051 4.340 -0.000 0.000 0.228 115 R C -0.389 175.825 176.300 -0.144 0.000 1.312 115 R CA -0.209 55.769 56.100 -0.203 0.000 1.093 115 R CB 0.562 30.633 30.300 -0.383 0.000 1.583 115 R HN 0.129 nan 8.270 nan 0.000 0.535 116 T N 1.398 115.892 114.554 -0.100 0.000 2.829 116 T HA 0.351 4.701 4.350 -0.000 0.000 0.280 116 T C -1.070 173.589 174.700 -0.068 0.000 0.999 116 T CA -0.623 61.435 62.100 -0.070 0.000 0.983 116 T CB 1.330 70.173 68.868 -0.041 0.000 0.968 116 T HN 0.155 nan 8.240 nan 0.000 0.446 117 L N 4.503 125.673 121.223 -0.087 0.000 2.282 117 L HA 0.748 5.088 4.340 -0.000 0.000 0.288 117 L C -1.099 175.678 176.870 -0.156 0.000 1.033 117 L CA -0.303 54.464 54.840 -0.122 0.000 0.807 117 L CB 0.958 42.974 42.059 -0.071 0.000 1.209 117 L HN 0.443 nan 8.230 nan 0.000 0.423 118 V N 5.434 125.232 119.914 -0.194 0.000 2.656 118 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 118 V C -0.744 175.258 176.094 -0.154 0.000 1.051 118 V CA -0.811 61.350 62.300 -0.232 0.000 0.893 118 V CB 2.019 33.575 31.823 -0.444 0.000 0.999 118 V HN 0.549 nan 8.190 nan 0.000 0.426 119 V N 4.728 124.583 119.914 -0.098 0.000 2.384 119 V HA 0.540 4.660 4.120 -0.000 0.000 0.287 119 V C -0.171 175.889 176.094 -0.058 0.000 1.020 119 V CA -0.231 62.111 62.300 0.070 0.000 0.850 119 V CB 1.074 32.971 31.823 0.123 0.000 0.987 119 V HN 0.910 nan 8.190 nan 0.000 0.436 120 H N 3.729 122.897 119.070 0.163 0.000 2.509 120 H HA 0.244 4.800 4.556 -0.000 0.000 0.359 120 H C 0.805 176.280 175.328 0.245 0.000 1.253 120 H CA 0.268 56.429 56.048 0.189 0.000 1.373 120 H CB 1.646 31.556 29.762 0.246 0.000 1.555 120 H HN 0.820 nan 8.280 nan 0.000 0.586 121 E N 1.142 121.556 120.200 0.357 0.000 2.072 121 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 121 E C -0.279 176.520 176.600 0.331 0.000 0.985 121 E CA 1.101 57.681 56.400 0.300 0.000 0.801 121 E CB 0.371 30.189 29.700 0.195 0.000 0.750 121 E HN 0.440 nan 8.360 nan 0.000 0.452 122 K N -0.572 119.973 120.400 0.242 0.000 2.316 122 K HA 0.574 4.894 4.320 -0.000 0.000 0.234 122 K C -0.791 175.849 176.600 0.067 0.000 1.054 122 K CA -0.622 55.721 56.287 0.093 0.000 0.879 122 K CB 1.561 34.101 32.500 0.065 0.000 1.252 122 K HN 0.044 nan 8.250 nan 0.000 0.471 123 A N 1.048 123.862 122.820 -0.009 0.000 2.407 123 A HA 0.068 4.387 4.320 -0.000 0.000 0.248 123 A C -0.461 177.164 177.584 0.068 0.000 1.082 123 A CA -0.017 52.026 52.037 0.010 0.000 0.785 123 A CB 0.148 19.135 19.000 -0.022 0.000 1.020 123 A HN 0.659 nan 8.150 nan 0.000 0.489 124 D N 0.951 121.421 120.400 0.117 0.000 2.277 124 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 124 D C 0.111 176.497 176.300 0.143 0.000 1.134 124 D CA -0.302 53.810 54.000 0.187 0.000 0.863 124 D CB 1.119 42.130 40.800 0.351 0.000 1.143 124 D HN 0.507 nan 8.370 nan 0.000 0.458 125 D N 3.864 124.336 120.400 0.120 0.000 2.324 125 D HA -0.047 4.593 4.640 -0.000 0.000 0.235 125 D C 1.134 177.494 176.300 0.101 0.000 1.095 125 D CA -0.151 53.900 54.000 0.085 0.000 0.871 125 D CB -0.641 40.190 40.800 0.052 0.000 0.906 125 D HN 0.564 nan 8.370 nan 0.000 0.522 126 L N -1.250 120.069 121.223 0.161 0.000 4.001 126 L HA -0.246 4.094 4.340 -0.000 0.000 0.413 126 L C 1.302 178.205 176.870 0.054 0.000 1.185 126 L CA 0.280 55.174 54.840 0.090 0.000 0.963 126 L CB -2.292 39.789 42.059 0.037 0.000 1.976 126 L HN 0.428 nan 8.230 nan 0.000 0.939 127 G N -0.461 108.428 108.800 0.149 0.000 2.136 127 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.242 127 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.242 127 G C 0.556 175.478 174.900 0.037 0.000 0.989 127 G CA 0.626 45.783 45.100 0.095 0.000 0.682 127 G HN 0.551 nan 8.290 nan 0.000 0.522 128 K N 0.038 120.459 120.400 0.035 0.000 2.440 128 K HA 0.353 4.673 4.320 -0.000 0.000 0.206 128 K C 2.148 178.758 176.600 0.016 0.000 1.025 128 K CA 0.282 56.580 56.287 0.018 0.000 1.135 128 K CB 0.617 33.126 32.500 0.014 0.000 0.856 128 K HN 0.257 nan 8.250 nan 0.000 0.502 129 G N 0.663 109.474 108.800 0.020 0.000 2.534 129 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.217 129 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.217 129 G C 1.117 176.020 174.900 0.005 0.000 1.128 129 G CA 0.595 45.702 45.100 0.012 0.000 0.784 129 G HN 0.412 nan 8.290 nan 0.000 0.542 130 G N -0.025 108.777 108.800 0.004 0.000 2.184 130 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 130 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 130 G C 0.314 175.213 174.900 -0.002 0.000 0.975 130 G CA 0.642 45.742 45.100 0.001 0.000 0.642 130 G HN 1.041 nan 8.290 nan 0.000 0.536 131 N N -0.296 118.402 118.700 -0.004 0.000 2.457 131 N HA 0.452 5.192 4.740 -0.000 0.000 0.290 131 N C 0.781 176.285 175.510 -0.011 0.000 1.232 131 N CA -0.356 52.689 53.050 -0.007 0.000 0.852 131 N CB 1.058 39.540 38.487 -0.008 0.000 1.313 131 N HN 0.169 nan 8.380 nan 0.000 0.522 132 E N -0.203 119.989 120.200 -0.013 0.000 2.085 132 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 132 E C 0.835 177.417 176.600 -0.029 0.000 0.994 132 E CA 1.443 57.832 56.400 -0.017 0.000 0.801 132 E CB 0.089 29.779 29.700 -0.016 0.000 0.743 132 E HN 0.682 nan 8.360 nan 0.000 0.453 133 E N 0.373 120.551 120.200 -0.036 0.000 2.118 133 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 133 E C 1.954 178.504 176.600 -0.082 0.000 0.992 133 E CA 1.354 57.718 56.400 -0.062 0.000 0.804 133 E CB -0.448 29.220 29.700 -0.053 0.000 0.741 133 E HN 0.149 nan 8.360 nan 0.000 0.458 134 S N -0.930 114.742 115.700 -0.047 0.000 2.387 134 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 134 S C 1.873 176.473 174.600 -0.001 0.000 1.035 134 S CA 2.035 60.219 58.200 -0.026 0.000 1.014 134 S CB -0.715 62.488 63.200 0.006 0.000 0.836 134 S HN 0.589 nan 8.310 nan 0.000 0.466 135 T N -2.047 112.504 114.554 -0.005 0.000 3.148 135 T HA 0.276 4.626 4.350 -0.000 0.000 0.253 135 T C 1.150 175.866 174.700 0.027 0.000 1.134 135 T CA 0.225 62.338 62.100 0.021 0.000 1.051 135 T CB -0.014 68.857 68.868 0.005 0.000 0.959 135 T HN 0.472 nan 8.240 nan 0.000 0.525 136 K N 0.617 120.979 120.400 -0.063 0.000 2.412 136 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 136 K C 1.995 178.358 176.600 -0.394 0.000 1.275 136 K CA 0.849 57.081 56.287 -0.092 0.000 0.910 136 K CB 0.560 32.986 32.500 -0.123 0.000 1.346 136 K HN 0.375 nan 8.250 nan 0.000 0.490 137 T N -2.981 111.241 114.554 -0.553 0.000 3.058 137 T HA 0.243 4.593 4.350 -0.000 0.000 0.278 137 T C 1.272 175.516 174.700 -0.759 0.000 0.974 137 T CA 0.450 62.093 62.100 -0.761 0.000 0.893 137 T CB 1.015 69.630 68.868 -0.421 0.000 1.138 137 T HN 0.315 nan 8.240 nan 0.000 0.529 138 G N 2.620 111.038 108.800 -0.638 0.000 2.155 138 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 138 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 138 G C 0.442 175.294 174.900 -0.081 0.000 0.983 138 G CA 0.171 45.157 45.100 -0.192 0.000 0.676 138 G HN 0.692 nan 8.290 nan 0.000 0.528 139 N N -2.175 116.450 118.700 -0.125 0.000 2.747 139 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 139 N C 1.470 176.960 175.510 -0.033 0.000 1.107 139 N CA 1.442 54.456 53.050 -0.061 0.000 0.707 139 N CB -1.373 37.099 38.487 -0.024 0.000 1.054 139 N HN 1.542 nan 8.380 nan 0.000 0.555 140 A N -0.009 122.766 122.820 -0.074 0.000 2.172 140 A HA 0.362 4.681 4.320 -0.000 0.000 0.216 140 A C 1.611 179.225 177.584 0.050 0.000 1.154 140 A CA 2.064 54.076 52.037 -0.041 0.000 0.701 140 A CB -0.255 18.613 19.000 -0.220 0.000 0.789 140 A HN 1.280 nan 8.150 nan 0.000 0.465 141 G N -0.768 108.062 108.800 0.050 0.000 2.542 141 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.235 141 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.235 141 G C 0.370 175.420 174.900 0.250 0.000 1.286 141 G CA 0.389 45.566 45.100 0.128 0.000 0.904 141 G HN 1.712 nan 8.290 nan 0.000 0.577 142 S N -0.242 115.589 115.700 0.218 0.000 2.608 142 S HA 0.586 5.056 4.470 -0.000 0.000 0.261 142 S C 0.437 175.166 174.600 0.216 0.000 1.314 142 S CA 0.286 58.605 58.200 0.199 0.000 0.992 142 S CB 0.949 64.215 63.200 0.109 0.000 0.935 142 S HN 0.843 nan 8.310 nan 0.000 0.564 143 R N 1.262 121.798 120.500 0.060 0.000 2.230 143 R HA 0.339 4.679 4.340 -0.000 0.000 0.337 143 R C 0.510 176.760 176.300 -0.083 0.000 1.063 143 R CA -0.302 55.721 56.100 -0.129 0.000 0.935 143 R CB 0.210 30.405 30.300 -0.175 0.000 1.121 143 R HN 0.612 nan 8.270 nan 0.000 0.486 144 L N 1.241 122.419 121.223 -0.074 0.000 2.109 144 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 144 L C 0.918 177.746 176.870 -0.069 0.000 1.086 144 L CA 0.894 55.703 54.840 -0.052 0.000 0.760 144 L CB -0.082 41.946 42.059 -0.051 0.000 0.910 144 L HN 0.601 nan 8.230 nan 0.000 0.437 145 A N -1.228 121.536 122.820 -0.094 0.000 2.604 145 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 145 A C -1.067 176.457 177.584 -0.100 0.000 1.067 145 A CA -0.592 51.398 52.037 -0.079 0.000 0.683 145 A CB 1.201 20.166 19.000 -0.057 0.000 1.281 145 A HN 0.248 nan 8.150 nan 0.000 0.407 146 c N -0.801 117.747 118.600 -0.086 0.000 3.318 146 c HA 1.065 5.635 4.570 -0.000 0.000 0.322 146 c C 0.083 174.136 174.090 -0.062 0.000 1.398 146 c CA -0.148 56.123 56.329 -0.097 0.000 1.339 146 c CB 1.231 43.658 42.510 -0.139 0.000 1.668 146 c HN 2.460 nan 8.230 nan 0.000 0.462 147 G N -0.043 108.722 108.800 -0.057 0.000 2.702 147 G HA2 0.591 4.551 3.960 -0.000 0.000 0.296 147 G HA3 0.591 4.551 3.960 -0.000 0.000 0.296 147 G C -1.505 173.369 174.900 -0.043 0.000 1.463 147 G CA -0.462 44.615 45.100 -0.038 0.000 0.890 147 G HN 1.257 nan 8.290 nan 0.000 0.534 148 V N 1.929 121.819 119.914 -0.041 0.000 2.637 148 V HA 0.218 4.338 4.120 -0.000 0.000 0.296 148 V C 0.725 176.779 176.094 -0.067 0.000 1.046 148 V CA -0.153 62.115 62.300 -0.054 0.000 1.066 148 V CB 1.165 32.962 31.823 -0.044 0.000 0.968 148 V HN 0.547 nan 8.190 nan 0.000 0.483 149 I N 4.686 125.187 120.570 -0.115 0.000 2.347 149 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 149 I C 1.004 177.035 176.117 -0.144 0.000 1.090 149 I CA 0.531 61.729 61.300 -0.169 0.000 1.314 149 I CB 0.402 38.193 38.000 -0.348 0.000 1.423 149 I HN 0.750 nan 8.210 nan 0.000 0.503 150 G N 6.627 115.373 108.800 -0.090 0.000 2.441 150 G HA2 0.653 4.613 3.960 -0.000 0.000 0.334 150 G HA3 0.653 4.613 3.960 -0.000 0.000 0.334 150 G C -0.312 174.555 174.900 -0.055 0.000 1.161 150 G CA -0.820 44.240 45.100 -0.067 0.000 0.935 150 G HN 0.461 nan 8.290 nan 0.000 0.488 151 I N 1.070 121.614 120.570 -0.043 0.000 2.618 151 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 151 I C 0.901 177.014 176.117 -0.006 0.000 1.146 151 I CA 0.152 61.437 61.300 -0.025 0.000 1.425 151 I CB 1.001 38.989 38.000 -0.020 0.000 1.383 151 I HN 0.484 nan 8.210 nan 0.000 0.562 152 A N 6.276 129.102 122.820 0.010 0.000 2.354 152 A HA 0.476 4.796 4.320 -0.000 0.000 0.321 152 A C -0.336 177.266 177.584 0.031 0.000 1.125 152 A CA -0.588 51.462 52.037 0.021 0.000 0.799 152 A CB 1.425 20.443 19.000 0.030 0.000 1.293 152 A HN 0.734 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481