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 1fun_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA 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 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 T N 0.003 114.591 114.554 0.058 0.000 3.056 2 T HA 0.292 4.642 4.350 -0.000 0.000 0.243 2 T C 0.370 175.137 174.700 0.113 0.000 0.995 2 T CA 1.027 63.176 62.100 0.080 0.000 1.091 2 T CB -0.011 68.901 68.868 0.073 0.000 0.990 2 T HN 0.581 nan 8.240 nan 0.000 0.464 3 K N 0.707 121.167 120.400 0.100 0.000 2.426 3 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 3 K C -1.343 175.305 176.600 0.080 0.000 0.941 3 K CA -0.771 55.590 56.287 0.123 0.000 0.808 3 K CB 2.702 35.276 32.500 0.124 0.000 1.265 3 K HN 0.215 nan 8.250 nan 0.000 0.432 4 A N 1.241 124.119 122.820 0.098 0.000 2.556 4 A HA 0.823 5.143 4.320 -0.000 0.000 0.294 4 A C -1.643 176.007 177.584 0.110 0.000 1.091 4 A CA -0.746 51.313 52.037 0.037 0.000 0.704 4 A CB 1.963 20.918 19.000 -0.075 0.000 1.300 4 A HN 0.433 nan 8.150 nan 0.000 0.406 5 V N -0.589 119.364 119.914 0.064 0.000 3.181 5 V HA 0.951 5.071 4.120 -0.000 0.000 0.308 5 V C -1.013 175.129 176.094 0.079 0.000 1.214 5 V CA 0.085 62.438 62.300 0.088 0.000 1.053 5 V CB 2.211 34.030 31.823 -0.006 0.000 1.069 5 V HN 2.299 nan 8.190 nan 0.000 0.441 6 A N 2.921 125.798 122.820 0.095 0.000 2.456 6 A HA 0.706 5.026 4.320 -0.000 0.000 0.288 6 A C -1.426 176.179 177.584 0.035 0.000 1.042 6 A CA -0.365 51.711 52.037 0.065 0.000 0.738 6 A CB 1.655 20.729 19.000 0.124 0.000 1.266 6 A HN 1.095 nan 8.150 nan 0.000 0.407 7 V N 4.203 124.120 119.914 0.006 0.000 2.353 7 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 7 V C 0.158 176.249 176.094 -0.005 0.000 1.049 7 V CA -0.107 62.190 62.300 -0.006 0.000 0.896 7 V CB 0.510 32.324 31.823 -0.014 0.000 1.025 7 V HN 0.726 nan 8.190 nan 0.000 0.475 8 L N 6.220 127.444 121.223 0.001 0.000 2.361 8 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 8 L C 0.301 177.159 176.870 -0.020 0.000 1.113 8 L CA 0.226 55.064 54.840 -0.004 0.000 0.849 8 L CB 0.380 42.450 42.059 0.017 0.000 1.155 8 L HN 0.594 nan 8.230 nan 0.000 0.452 9 K N 1.932 122.315 120.400 -0.029 0.000 2.532 9 K HA 0.751 5.071 4.320 -0.000 0.000 0.265 9 K C -0.402 176.175 176.600 -0.039 0.000 0.948 9 K CA -0.716 55.552 56.287 -0.032 0.000 0.842 9 K CB 2.735 35.219 32.500 -0.027 0.000 1.392 9 K HN 0.695 nan 8.250 nan 0.000 0.436 10 G N -0.058 108.719 108.800 -0.038 0.000 2.911 10 G HA2 0.149 4.109 3.960 -0.000 0.000 0.299 10 G HA3 0.149 4.109 3.960 -0.000 0.000 0.299 10 G C -0.611 174.270 174.900 -0.032 0.000 1.283 10 G CA -0.307 44.769 45.100 -0.041 0.000 0.805 10 G HN 0.489 nan 8.290 nan 0.000 0.548 11 D N -0.555 119.826 120.400 -0.031 0.000 2.355 11 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 11 D C 1.403 177.691 176.300 -0.020 0.000 1.004 11 D CA 1.004 54.991 54.000 -0.023 0.000 0.880 11 D CB 0.427 41.215 40.800 -0.020 0.000 0.911 11 D HN 0.442 nan 8.370 nan 0.000 0.528 12 G N 0.264 109.050 108.800 -0.023 0.000 3.039 12 G HA2 0.306 4.266 3.960 -0.000 0.000 0.159 12 G HA3 0.306 4.266 3.960 -0.000 0.000 0.159 12 G C -1.623 173.263 174.900 -0.023 0.000 1.284 12 G CA -0.433 44.655 45.100 -0.020 0.000 0.996 12 G HN -0.067 nan 8.290 nan 0.000 0.592 13 P HA 0.146 nan 4.420 nan 0.000 0.245 13 P C 0.269 177.548 177.300 -0.034 0.000 1.203 13 P CA 0.006 63.092 63.100 -0.025 0.000 0.792 13 P CB 0.290 31.978 31.700 -0.020 0.000 0.997 14 V N 1.614 121.501 119.914 -0.045 0.000 2.493 14 V HA 0.018 4.138 4.120 -0.000 0.000 0.292 14 V C 0.494 176.558 176.094 -0.049 0.000 1.016 14 V CA 0.789 63.053 62.300 -0.059 0.000 1.097 14 V CB -0.246 31.530 31.823 -0.079 0.000 0.947 14 V HN 0.209 nan 8.190 nan 0.000 0.479 15 Q N 2.231 122.003 119.800 -0.047 0.000 2.416 15 Q HA 0.776 5.116 4.340 -0.000 0.000 0.281 15 Q C -0.242 175.736 176.000 -0.037 0.000 1.067 15 Q CA -0.541 55.240 55.803 -0.037 0.000 0.809 15 Q CB 2.848 31.568 28.738 -0.031 0.000 1.418 15 Q HN 0.940 nan 8.270 nan 0.000 0.411 16 G N 0.824 109.607 108.800 -0.029 0.000 2.579 16 G HA2 0.536 4.496 3.960 -0.000 0.000 0.292 16 G HA3 0.536 4.496 3.960 -0.000 0.000 0.292 16 G C -1.772 173.112 174.900 -0.027 0.000 1.484 16 G CA -0.526 44.555 45.100 -0.031 0.000 0.813 16 G HN 0.460 nan 8.290 nan 0.000 0.515 17 I N 2.204 122.745 120.570 -0.047 0.000 2.493 17 I HA 0.284 4.454 4.170 -0.000 0.000 0.279 17 I C -0.540 175.503 176.117 -0.124 0.000 1.045 17 I CA -0.670 60.591 61.300 -0.065 0.000 1.106 17 I CB 1.350 39.309 38.000 -0.069 0.000 1.216 17 I HN 0.196 nan 8.210 nan 0.000 0.459 18 I N 5.482 125.995 120.570 -0.095 0.000 2.396 18 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 18 I C 0.044 175.967 176.117 -0.324 0.000 0.999 18 I CA -0.311 60.866 61.300 -0.204 0.000 1.310 18 I CB 1.237 39.220 38.000 -0.028 0.000 1.404 18 I HN 0.501 nan 8.210 nan 0.000 0.496 19 N N 5.794 124.059 118.700 -0.725 0.000 2.342 19 N HA 0.490 5.230 4.740 -0.000 0.000 0.293 19 N C -1.310 173.713 175.510 -0.812 0.000 1.026 19 N CA -0.334 52.202 53.050 -0.857 0.000 0.857 19 N CB 2.286 39.813 38.487 -1.600 0.000 1.256 19 N HN 0.220 nan 8.380 nan 0.000 0.484 20 F N 0.522 120.317 119.950 -0.259 0.000 2.495 20 F HA 0.404 4.931 4.527 -0.000 0.000 0.327 20 F C 0.605 176.492 175.800 0.146 0.000 1.103 20 F CA -0.571 57.438 58.000 0.015 0.000 0.949 20 F CB 1.949 40.960 39.000 0.018 0.000 1.142 20 F HN 0.176 nan 8.300 nan 0.000 0.457 21 E N 2.155 122.630 120.200 0.457 0.000 2.275 21 E HA 0.293 4.643 4.350 -0.000 0.000 0.270 21 E C -1.640 175.110 176.600 0.251 0.000 0.882 21 E CA -0.775 55.841 56.400 0.361 0.000 0.758 21 E CB 2.479 32.437 29.700 0.429 0.000 1.195 21 E HN 0.702 nan 8.360 nan 0.000 0.419 22 Q N 3.906 123.814 119.800 0.180 0.000 2.374 22 Q HA 0.238 4.578 4.340 -0.000 0.000 0.250 22 Q C -0.769 175.289 176.000 0.096 0.000 0.918 22 Q CA -0.280 55.602 55.803 0.132 0.000 0.778 22 Q CB 1.137 29.950 28.738 0.126 0.000 1.328 22 Q HN 0.383 nan 8.270 nan 0.000 0.445 23 K N 1.497 121.944 120.400 0.078 0.000 2.019 23 K HA 0.077 4.397 4.320 -0.000 0.000 0.209 23 K C -0.096 176.533 176.600 0.049 0.000 1.032 23 K CA 0.464 56.786 56.287 0.058 0.000 0.947 23 K CB 0.132 32.659 32.500 0.045 0.000 0.757 23 K HN 0.492 nan 8.250 nan 0.000 0.444 24 E N 1.664 121.890 120.200 0.044 0.000 2.606 24 E HA -0.054 4.296 4.350 -0.000 0.000 0.248 24 E C -0.040 176.584 176.600 0.041 0.000 1.005 24 E CA -0.185 56.237 56.400 0.037 0.000 0.946 24 E CB 0.471 30.191 29.700 0.033 0.000 0.928 24 E HN 0.207 nan 8.360 nan 0.000 0.494 25 S N 3.455 119.175 115.700 0.034 0.000 2.547 25 S HA -0.180 4.290 4.470 -0.000 0.000 0.255 25 S C 1.004 175.624 174.600 0.033 0.000 0.977 25 S CA 1.176 59.396 58.200 0.033 0.000 0.960 25 S CB -0.293 62.922 63.200 0.025 0.000 0.746 25 S HN 0.648 nan 8.310 nan 0.000 0.532 26 N N -0.838 117.884 118.700 0.036 0.000 1.958 26 N HA 0.072 4.812 4.740 -0.000 0.000 0.223 26 N C 0.272 175.808 175.510 0.043 0.000 1.395 26 N CA 0.162 53.233 53.050 0.035 0.000 0.737 26 N CB -0.490 38.008 38.487 0.019 0.000 1.155 26 N HN 0.209 nan 8.380 nan 0.000 0.529 27 G N 1.654 110.483 108.800 0.048 0.000 2.563 27 G HA2 0.438 4.398 3.960 -0.000 0.000 0.283 27 G HA3 0.438 4.398 3.960 -0.000 0.000 0.283 27 G C -2.492 172.450 174.900 0.069 0.000 1.309 27 G CA -0.933 44.198 45.100 0.051 0.000 1.022 27 G HN 0.085 nan 8.290 nan 0.000 0.501 28 P HA 0.153 nan 4.420 nan 0.000 0.269 28 P C -0.499 176.869 177.300 0.113 0.000 1.209 28 P CA -0.097 63.056 63.100 0.088 0.000 0.776 28 P CB 1.230 32.973 31.700 0.072 0.000 0.876 29 V N 3.981 123.983 119.914 0.148 0.000 2.383 29 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 29 V C 0.792 177.012 176.094 0.209 0.000 1.036 29 V CA -0.422 61.999 62.300 0.202 0.000 0.889 29 V CB 0.743 32.719 31.823 0.255 0.000 0.985 29 V HN 0.428 nan 8.190 nan 0.000 0.459 30 K N 3.983 124.517 120.400 0.223 0.000 2.234 30 K HA 0.582 4.902 4.320 -0.000 0.000 0.277 30 K C -0.978 175.815 176.600 0.321 0.000 1.038 30 K CA -0.493 55.925 56.287 0.218 0.000 0.888 30 K CB 1.811 34.391 32.500 0.135 0.000 1.091 30 K HN 0.483 nan 8.250 nan 0.000 0.467 31 V N 3.914 123.946 119.914 0.197 0.000 2.398 31 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 31 V C -0.673 175.506 176.094 0.141 0.000 1.026 31 V CA -0.827 61.443 62.300 -0.049 0.000 0.868 31 V CB 0.043 31.783 31.823 -0.138 0.000 0.982 31 V HN 0.936 nan 8.190 nan 0.000 0.443 32 W N 3.499 124.656 121.300 -0.237 0.000 3.146 32 W HA 0.896 5.556 4.660 -0.000 0.000 0.319 32 W C -0.190 176.248 176.519 -0.134 0.000 1.258 32 W CA 0.039 57.294 57.345 -0.150 0.000 1.189 32 W CB 1.149 30.554 29.460 -0.092 0.000 1.412 32 W HN 1.011 nan 8.180 nan 0.000 0.567 33 G N 0.555 109.288 108.800 -0.111 0.000 2.441 33 G HA2 0.449 4.409 3.960 -0.000 0.000 0.222 33 G HA3 0.449 4.409 3.960 -0.000 0.000 0.222 33 G C -1.514 173.340 174.900 -0.076 0.000 1.254 33 G CA -0.170 44.818 45.100 -0.187 0.000 0.959 33 G HN 1.212 nan 8.290 nan 0.000 0.474 34 S N -0.930 114.716 115.700 -0.091 0.000 2.536 34 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 34 S C -1.234 173.319 174.600 -0.078 0.000 1.134 34 S CA -0.650 57.507 58.200 -0.070 0.000 0.897 34 S CB 1.103 64.280 63.200 -0.038 0.000 1.094 34 S HN 0.738 nan 8.310 nan 0.000 0.473 35 I N 3.991 124.508 120.570 -0.087 0.000 2.509 35 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 35 I C -0.459 175.614 176.117 -0.073 0.000 1.020 35 I CA -0.787 60.463 61.300 -0.083 0.000 1.088 35 I CB 2.202 40.134 38.000 -0.113 0.000 1.267 35 I HN 0.668 nan 8.210 nan 0.000 0.430 36 K N 2.959 123.321 120.400 -0.064 0.000 2.443 36 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 36 K C 0.235 176.800 176.600 -0.059 0.000 0.972 36 K CA -0.563 55.692 56.287 -0.053 0.000 0.833 36 K CB 2.202 34.681 32.500 -0.036 0.000 1.317 36 K HN 0.764 nan 8.250 nan 0.000 0.441 37 G N 0.789 109.560 108.800 -0.049 0.000 2.130 37 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 37 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 37 G C -0.466 174.395 174.900 -0.066 0.000 0.999 37 G CA 0.066 45.138 45.100 -0.046 0.000 0.686 37 G HN 0.356 nan 8.290 nan 0.000 0.515 38 L N 1.038 122.214 121.223 -0.078 0.000 2.352 38 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 38 L C 1.229 178.121 176.870 0.037 0.000 1.034 38 L CA -0.563 54.208 54.840 -0.115 0.000 0.806 38 L CB 1.645 43.548 42.059 -0.260 0.000 1.244 38 L HN 0.306 nan 8.230 nan 0.000 0.447 39 T N -1.879 112.766 114.554 0.151 0.000 2.869 39 T HA 0.147 4.497 4.350 -0.000 0.000 0.295 39 T C -0.025 174.805 174.700 0.218 0.000 0.987 39 T CA -0.762 61.439 62.100 0.168 0.000 1.109 39 T CB 1.011 69.978 68.868 0.165 0.000 0.932 39 T HN 0.585 nan 8.240 nan 0.000 0.518 40 E N 1.542 121.804 120.200 0.104 0.000 2.652 40 E HA 0.350 4.700 4.350 -0.000 0.000 0.255 40 E C 0.774 177.390 176.600 0.026 0.000 0.952 40 E CA 0.931 57.371 56.400 0.067 0.000 0.947 40 E CB -0.562 29.158 29.700 0.034 0.000 0.912 40 E HN 1.074 nan 8.360 nan 0.000 0.489 41 G N 2.756 111.556 108.800 0.001 0.000 2.302 41 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.276 41 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.276 41 G C -1.142 173.653 174.900 -0.176 0.000 1.316 41 G CA -0.783 44.263 45.100 -0.090 0.000 0.988 41 G HN 0.494 nan 8.290 nan 0.000 0.479 42 L N 1.060 122.136 121.223 -0.245 0.000 2.375 42 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 42 L C -0.139 176.459 176.870 -0.453 0.000 1.107 42 L CA -0.800 53.910 54.840 -0.215 0.000 0.806 42 L CB 1.281 43.284 42.059 -0.094 0.000 1.146 42 L HN 0.542 nan 8.230 nan 0.000 0.447 43 H N 1.164 120.258 119.070 0.040 0.000 2.877 43 H HA 0.193 4.749 4.556 -0.000 0.000 0.347 43 H C -0.109 175.270 175.328 0.084 0.000 1.042 43 H CA -0.723 55.365 56.048 0.066 0.000 1.276 43 H CB 2.026 31.819 29.762 0.050 0.000 1.681 43 H HN 0.757 nan 8.280 nan 0.000 0.521 44 G N 2.263 111.173 108.800 0.183 0.000 2.254 44 G HA2 0.098 4.058 3.960 -0.000 0.000 0.253 44 G HA3 0.098 4.058 3.960 -0.000 0.000 0.253 44 G C -0.717 174.143 174.900 -0.066 0.000 1.246 44 G CA 0.060 45.151 45.100 -0.016 0.000 0.946 44 G HN 0.371 nan 8.290 nan 0.000 0.474 45 F N 4.038 123.822 119.950 -0.276 0.000 2.359 45 F HA 0.459 4.986 4.527 -0.000 0.000 0.369 45 F C 0.213 175.986 175.800 -0.045 0.000 1.084 45 F CA -1.171 56.765 58.000 -0.107 0.000 1.096 45 F CB 0.544 39.560 39.000 0.028 0.000 1.335 45 F HN 0.594 nan 8.300 nan 0.000 0.457 46 H N 2.451 121.512 119.070 -0.016 0.000 2.771 46 H HA 0.711 5.267 4.556 -0.000 0.000 0.367 46 H C -1.123 174.111 175.328 -0.157 0.000 1.172 46 H CA -1.579 54.366 56.048 -0.173 0.000 1.186 46 H CB 2.191 31.683 29.762 -0.451 0.000 1.790 46 H HN 0.148 nan 8.280 nan 0.000 0.556 47 V N 2.577 122.480 119.914 -0.018 0.000 2.357 47 V HA 0.118 4.238 4.120 -0.000 0.000 0.284 47 V C 0.102 176.216 176.094 0.034 0.000 1.018 47 V CA -0.544 61.751 62.300 -0.009 0.000 0.841 47 V CB 0.423 32.230 31.823 -0.026 0.000 0.991 47 V HN 0.740 nan 8.190 nan 0.000 0.437 48 H N 2.274 121.304 119.070 -0.067 0.000 2.505 48 H HA 0.236 4.792 4.556 -0.000 0.000 0.358 48 H C 0.872 176.120 175.328 -0.132 0.000 1.304 48 H CA -0.279 55.754 56.048 -0.025 0.000 1.393 48 H CB 2.042 31.821 29.762 0.027 0.000 1.591 48 H HN 0.711 nan 8.280 nan 0.000 0.595 49 E N 0.893 121.031 120.200 -0.103 0.000 2.006 49 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 49 E C -0.347 175.938 176.600 -0.526 0.000 0.993 49 E CA 0.810 56.953 56.400 -0.428 0.000 0.808 49 E CB 0.169 29.422 29.700 -0.745 0.000 0.764 49 E HN 0.246 nan 8.360 nan 0.000 0.449 50 F N -0.214 119.735 119.950 -0.000 0.000 2.394 50 F HA 0.373 4.900 4.527 -0.000 0.000 0.340 50 F C 1.052 176.824 175.800 -0.047 0.000 1.105 50 F CA -0.518 57.464 58.000 -0.031 0.000 1.124 50 F CB 1.504 40.499 39.000 -0.008 0.000 1.145 50 F HN -0.025 nan 8.300 nan 0.000 0.505 51 G N 1.395 110.267 108.800 0.120 0.000 3.581 51 G HA2 0.063 4.023 3.960 -0.000 0.000 0.255 51 G HA3 0.063 4.023 3.960 -0.000 0.000 0.255 51 G C -0.697 174.231 174.900 0.046 0.000 1.121 51 G CA -0.184 44.935 45.100 0.032 0.000 1.739 51 G HN 0.512 nan 8.290 nan 0.000 0.646 52 D N 0.195 120.646 120.400 0.085 0.000 2.427 52 D HA 0.184 4.824 4.640 -0.000 0.000 0.226 52 D C 0.359 176.670 176.300 0.018 0.000 1.076 52 D CA -0.519 53.504 54.000 0.038 0.000 0.849 52 D CB 0.525 41.341 40.800 0.026 0.000 1.052 52 D HN 0.210 nan 8.370 nan 0.000 0.515 53 N N 1.512 120.209 118.700 -0.005 0.000 2.282 53 N HA 0.001 4.741 4.740 -0.000 0.000 0.240 53 N C 1.367 176.866 175.510 -0.018 0.000 1.182 53 N CA -0.001 53.040 53.050 -0.015 0.000 0.874 53 N CB 0.889 39.362 38.487 -0.023 0.000 1.126 53 N HN 0.391 nan 8.380 nan 0.000 0.516 54 T N -2.041 112.502 114.554 -0.019 0.000 2.746 54 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 54 T C 1.501 176.189 174.700 -0.019 0.000 1.039 54 T CA 0.920 63.008 62.100 -0.021 0.000 1.142 54 T CB -0.115 68.738 68.868 -0.026 0.000 0.866 54 T HN 0.106 nan 8.240 nan 0.000 0.444 55 A N 1.114 123.924 122.820 -0.018 0.000 3.012 55 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 55 A C 1.327 178.902 177.584 -0.015 0.000 1.338 55 A CA 0.114 52.142 52.037 -0.015 0.000 0.981 55 A CB -1.266 17.727 19.000 -0.012 0.000 1.091 55 A HN 1.246 nan 8.150 nan 0.000 0.602 56 G N -0.906 107.882 108.800 -0.021 0.000 2.539 56 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 56 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 56 G C 0.959 175.836 174.900 -0.037 0.000 1.233 56 G CA 0.010 45.093 45.100 -0.029 0.000 0.936 56 G HN 0.800 nan 8.290 nan 0.000 0.571 57 c N 0.345 118.911 118.600 -0.056 0.000 2.514 57 c HA 0.214 4.784 4.570 -0.000 0.000 0.271 57 c C 3.085 177.137 174.090 -0.063 0.000 1.399 57 c CA 1.615 57.890 56.329 -0.090 0.000 1.765 57 c CB -1.404 41.015 42.510 -0.151 0.000 1.893 57 c HN 0.848 nan 8.230 nan 0.000 0.531 58 T N 2.074 116.613 114.554 -0.026 0.000 2.720 58 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 58 T C 1.902 176.629 174.700 0.045 0.000 1.037 58 T CA 2.201 64.308 62.100 0.013 0.000 1.144 58 T CB -0.404 68.472 68.868 0.014 0.000 0.864 58 T HN 0.767 nan 8.240 nan 0.000 0.444 59 S N 1.461 117.181 115.700 0.032 0.000 2.603 59 S HA 0.229 4.699 4.470 -0.000 0.000 0.229 59 S C 2.162 176.839 174.600 0.129 0.000 0.972 59 S CA 0.493 58.727 58.200 0.055 0.000 0.935 59 S CB -0.398 62.809 63.200 0.012 0.000 0.769 59 S HN 0.514 nan 8.310 nan 0.000 0.536 60 A N 1.582 124.468 122.820 0.111 0.000 2.067 60 A HA 0.466 4.786 4.320 -0.000 0.000 0.219 60 A C 1.621 179.388 177.584 0.305 0.000 1.158 60 A CA 0.807 52.938 52.037 0.157 0.000 0.661 60 A CB -1.288 17.713 19.000 0.001 0.000 0.801 60 A HN 1.461 nan 8.150 nan 0.000 0.452 61 G N -0.969 108.020 108.800 0.315 0.000 2.642 61 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.231 61 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.231 61 G C -2.389 172.682 174.900 0.285 0.000 1.338 61 G CA -0.256 45.049 45.100 0.340 0.000 0.883 61 G HN 0.530 nan 8.290 nan 0.000 0.570 62 P HA 0.167 nan 4.420 nan 0.000 0.275 62 P C 0.006 177.230 177.300 -0.128 0.000 1.270 62 P CA -0.087 62.996 63.100 -0.028 0.000 0.791 62 P CB 0.266 31.905 31.700 -0.101 0.000 1.089 63 H N -1.141 117.654 119.070 -0.457 0.000 2.771 63 H HA 0.060 4.616 4.556 -0.000 0.000 0.364 63 H C 0.046 175.197 175.328 -0.295 0.000 1.133 63 H CA -0.646 55.098 56.048 -0.508 0.000 1.423 63 H CB 0.103 29.582 29.762 -0.472 0.000 1.425 63 H HN 0.300 nan 8.280 nan 0.000 0.606 64 F N 3.279 123.093 119.950 -0.225 0.000 2.533 64 F HA 0.019 4.546 4.527 -0.000 0.000 0.378 64 F C -0.017 175.659 175.800 -0.207 0.000 1.070 64 F CA -0.547 57.316 58.000 -0.227 0.000 1.172 64 F CB -0.318 38.566 39.000 -0.192 0.000 1.085 64 F HN 0.467 nan 8.300 nan 0.000 0.552 65 N N 8.047 126.466 118.700 -0.468 0.000 2.751 65 N HA 0.315 5.055 4.740 -0.000 0.000 0.238 65 N C -2.287 172.980 175.510 -0.405 0.000 1.351 65 N CA -1.362 51.395 53.050 -0.489 0.000 0.751 65 N CB 0.947 39.195 38.487 -0.399 0.000 1.342 65 N HN 0.261 nan 8.380 nan 0.000 0.540 66 P HA 0.049 nan 4.420 nan 0.000 0.233 66 P C 0.475 177.702 177.300 -0.121 0.000 1.167 66 P CA 0.539 63.487 63.100 -0.253 0.000 0.770 66 P CB 0.513 32.076 31.700 -0.228 0.000 0.837 67 L N -1.028 120.117 121.223 -0.130 0.000 2.700 67 L HA 0.207 4.547 4.340 -0.000 0.000 0.234 67 L C 0.740 177.589 176.870 -0.036 0.000 1.156 67 L CA -0.136 54.675 54.840 -0.048 0.000 0.946 67 L CB -0.606 41.440 42.059 -0.022 0.000 1.216 67 L HN -0.186 nan 8.230 nan 0.000 0.493 68 S N 0.065 115.732 115.700 -0.056 0.000 3.214 68 S HA -0.242 4.228 4.470 -0.000 0.000 0.342 68 S C 0.818 175.423 174.600 0.009 0.000 1.204 68 S CA 1.026 59.206 58.200 -0.033 0.000 0.984 68 S CB -1.212 61.973 63.200 -0.025 0.000 0.975 68 S HN 0.551 nan 8.310 nan 0.000 0.607 69 R N 1.153 121.671 120.500 0.031 0.000 2.637 69 R HA 0.380 4.720 4.340 -0.000 0.000 0.269 69 R C 0.790 177.163 176.300 0.123 0.000 1.089 69 R CA -0.282 55.846 56.100 0.046 0.000 1.177 69 R CB 0.513 30.825 30.300 0.019 0.000 1.091 69 R HN 0.254 nan 8.270 nan 0.000 0.540 70 K N 0.532 120.964 120.400 0.053 0.000 2.140 70 K HA 0.033 4.353 4.320 -0.000 0.000 0.237 70 K C 0.133 176.572 176.600 -0.269 0.000 1.045 70 K CA -0.475 55.843 56.287 0.050 0.000 0.896 70 K CB 0.154 32.658 32.500 0.007 0.000 1.122 70 K HN 0.416 nan 8.250 nan 0.000 0.503 71 H N -0.957 117.775 119.070 -0.562 0.000 2.690 71 H HA 0.391 4.947 4.556 -0.000 0.000 0.365 71 H C -0.064 174.996 175.328 -0.446 0.000 1.142 71 H CA 0.719 56.183 56.048 -0.973 0.000 1.417 71 H CB 0.733 30.213 29.762 -0.470 0.000 1.446 71 H HN 0.656 nan 8.280 nan 0.000 0.599 72 G N 0.772 109.052 108.800 -0.867 0.000 2.488 72 G HA2 0.448 4.408 3.960 -0.000 0.000 0.301 72 G HA3 0.448 4.408 3.960 -0.000 0.000 0.301 72 G C -0.553 174.066 174.900 -0.468 0.000 1.339 72 G CA -0.409 44.328 45.100 -0.606 0.000 0.803 72 G HN 0.832 nan 8.290 nan 0.000 0.482 73 G N -0.384 108.264 108.800 -0.252 0.000 2.539 73 G HA2 0.537 4.497 3.960 -0.000 0.000 0.258 73 G HA3 0.537 4.497 3.960 -0.000 0.000 0.258 73 G C -0.558 174.312 174.900 -0.049 0.000 1.202 73 G CA -0.577 44.457 45.100 -0.111 0.000 0.851 73 G HN 0.412 nan 8.290 nan 0.000 0.556 74 P HA -0.107 nan 4.420 nan 0.000 0.222 74 P C 0.724 178.039 177.300 0.026 0.000 1.142 74 P CA 1.161 64.287 63.100 0.045 0.000 0.788 74 P CB 0.338 32.090 31.700 0.086 0.000 0.767 75 K N -1.015 119.389 120.400 0.006 0.000 2.402 75 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 75 K C 0.125 176.717 176.600 -0.014 0.000 1.056 75 K CA -0.123 56.166 56.287 0.003 0.000 1.069 75 K CB 0.230 32.734 32.500 0.007 0.000 0.888 75 K HN 0.167 nan 8.250 nan 0.000 0.546 76 D N 1.718 122.097 120.400 -0.035 0.000 2.360 76 D HA 0.046 4.686 4.640 -0.000 0.000 0.242 76 D C 1.194 177.471 176.300 -0.039 0.000 1.184 76 D CA 0.019 53.990 54.000 -0.049 0.000 0.930 76 D CB 0.863 41.611 40.800 -0.086 0.000 1.161 76 D HN -0.089 nan 8.370 nan 0.000 0.447 77 E N 0.302 120.480 120.200 -0.037 0.000 1.996 77 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 77 E C 0.244 176.823 176.600 -0.035 0.000 1.002 77 E CA 0.932 57.316 56.400 -0.027 0.000 0.840 77 E CB -0.109 29.576 29.700 -0.024 0.000 0.786 77 E HN 0.390 nan 8.360 nan 0.000 0.469 78 E N 0.854 121.026 120.200 -0.047 0.000 2.316 78 E HA 0.158 4.508 4.350 -0.000 0.000 0.275 78 E C -0.590 175.949 176.600 -0.102 0.000 1.029 78 E CA -0.079 56.286 56.400 -0.058 0.000 0.871 78 E CB 0.330 29.997 29.700 -0.055 0.000 1.022 78 E HN 0.218 nan 8.360 nan 0.000 0.418 79 R N 2.222 122.657 120.500 -0.108 0.000 2.858 79 R HA 0.209 4.549 4.340 -0.000 0.000 0.252 79 R C -1.213 175.037 176.300 -0.084 0.000 1.063 79 R CA -0.841 55.159 56.100 -0.166 0.000 0.955 79 R CB 0.172 30.405 30.300 -0.111 0.000 1.259 79 R HN 0.565 nan 8.270 nan 0.000 0.477 80 H N 0.697 119.777 119.070 0.018 0.000 2.757 80 H HA 0.061 4.617 4.556 -0.000 0.000 0.370 80 H C 1.304 176.564 175.328 -0.114 0.000 1.172 80 H CA -0.310 55.703 56.048 -0.059 0.000 1.426 80 H CB 1.289 31.044 29.762 -0.012 0.000 1.438 80 H HN 0.321 nan 8.280 nan 0.000 0.612 81 V N 2.048 121.880 119.914 -0.137 0.000 2.287 81 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 81 V C 2.013 178.093 176.094 -0.022 0.000 1.053 81 V CA 2.252 64.415 62.300 -0.228 0.000 1.027 81 V CB -0.586 30.826 31.823 -0.686 0.000 0.646 81 V HN 1.022 nan 8.190 nan 0.000 0.447 82 G N 0.564 109.392 108.800 0.047 0.000 3.581 82 G HA2 0.166 4.126 3.960 -0.000 0.000 0.255 82 G HA3 0.166 4.126 3.960 -0.000 0.000 0.255 82 G C -0.534 174.385 174.900 0.032 0.000 1.121 82 G CA -0.170 44.989 45.100 0.099 0.000 1.739 82 G HN 0.392 nan 8.290 nan 0.000 0.646 83 D N 0.904 121.352 120.400 0.080 0.000 2.462 83 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 83 D C 1.102 177.508 176.300 0.176 0.000 1.117 83 D CA -0.350 53.722 54.000 0.119 0.000 0.900 83 D CB 1.490 42.365 40.800 0.126 0.000 1.039 83 D HN 0.128 nan 8.370 nan 0.000 0.516 84 L N 1.168 122.545 121.223 0.256 0.000 2.688 84 L HA 0.270 4.610 4.340 -0.000 0.000 0.234 84 L C 1.549 178.611 176.870 0.320 0.000 1.192 84 L CA -0.248 54.762 54.840 0.284 0.000 0.984 84 L CB -0.600 41.657 42.059 0.330 0.000 1.232 84 L HN 0.515 nan 8.230 nan 0.000 0.465 85 G N 1.083 110.063 108.800 0.300 0.000 2.531 85 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.274 85 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.274 85 G C -0.114 174.942 174.900 0.259 0.000 1.159 85 G CA -0.229 45.014 45.100 0.238 0.000 0.969 85 G HN 0.366 nan 8.290 nan 0.000 0.554 86 N N -0.142 118.659 118.700 0.169 0.000 2.265 86 N HA 0.642 5.382 4.740 -0.000 0.000 0.300 86 N C -0.024 175.524 175.510 0.063 0.000 1.148 86 N CA 0.235 53.362 53.050 0.128 0.000 0.772 86 N CB 2.261 40.794 38.487 0.077 0.000 1.434 86 N HN 1.192 nan 8.380 nan 0.000 0.481 87 V N -1.714 118.217 119.914 0.028 0.000 2.994 87 V HA 0.742 4.862 4.120 -0.000 0.000 0.318 87 V C 0.055 176.155 176.094 0.010 0.000 1.085 87 V CA -0.509 61.751 62.300 -0.066 0.000 0.998 87 V CB 1.692 33.372 31.823 -0.238 0.000 1.063 87 V HN 0.561 nan 8.190 nan 0.000 0.447 88 T N 2.437 116.987 114.554 -0.008 0.000 2.815 88 T HA 0.742 5.092 4.350 -0.000 0.000 0.289 88 T C -0.109 174.610 174.700 0.032 0.000 1.000 88 T CA 0.039 62.150 62.100 0.019 0.000 0.958 88 T CB 1.170 70.037 68.868 -0.002 0.000 0.944 88 T HN 1.281 nan 8.240 nan 0.000 0.442 89 A N 3.643 126.515 122.820 0.087 0.000 2.274 89 A HA 0.635 4.955 4.320 -0.000 0.000 0.309 89 A C 0.334 177.946 177.584 0.045 0.000 1.226 89 A CA -0.914 51.165 52.037 0.069 0.000 0.853 89 A CB 0.214 19.288 19.000 0.123 0.000 1.146 89 A HN 0.864 nan 8.150 nan 0.000 0.518 90 D N 2.009 122.422 120.400 0.022 0.000 2.380 90 D HA 0.066 4.706 4.640 -0.000 0.000 0.254 90 D C 1.250 177.561 176.300 0.019 0.000 1.288 90 D CA -0.028 53.981 54.000 0.015 0.000 1.008 90 D CB 0.398 41.202 40.800 0.006 0.000 1.099 90 D HN 0.537 nan 8.370 nan 0.000 0.537 91 K N -0.711 119.696 120.400 0.013 0.000 2.103 91 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 91 K C 0.554 177.161 176.600 0.012 0.000 1.048 91 K CA 1.390 57.685 56.287 0.013 0.000 0.930 91 K CB -0.404 32.101 32.500 0.008 0.000 0.716 91 K HN 0.288 nan 8.250 nan 0.000 0.444 92 D N 0.580 120.985 120.400 0.008 0.000 2.378 92 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 92 D C 1.124 177.427 176.300 0.005 0.000 1.012 92 D CA 1.197 55.200 54.000 0.005 0.000 0.905 92 D CB 0.329 41.130 40.800 0.001 0.000 0.895 92 D HN 0.613 nan 8.370 nan 0.000 0.532 93 G N 0.198 109.005 108.800 0.012 0.000 2.179 93 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 93 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 93 G C 0.381 175.279 174.900 -0.003 0.000 0.977 93 G CA 0.300 45.407 45.100 0.012 0.000 0.641 93 G HN 0.303 nan 8.290 nan 0.000 0.533 94 V N 0.582 120.493 119.914 -0.005 0.000 2.539 94 V HA 0.799 4.919 4.120 -0.000 0.000 0.292 94 V C 0.571 176.655 176.094 -0.017 0.000 1.045 94 V CA -0.075 62.214 62.300 -0.018 0.000 0.945 94 V CB 1.707 33.521 31.823 -0.016 0.000 0.993 94 V HN 1.268 nan 8.190 nan 0.000 0.464 95 A N 3.216 126.012 122.820 -0.039 0.000 2.332 95 A HA 0.702 5.022 4.320 -0.000 0.000 0.300 95 A C -0.885 176.653 177.584 -0.076 0.000 1.153 95 A CA -0.637 51.371 52.037 -0.048 0.000 0.764 95 A CB 0.635 19.601 19.000 -0.056 0.000 1.174 95 A HN 0.867 nan 8.150 nan 0.000 0.467 96 D N 1.122 121.487 120.400 -0.059 0.000 2.198 96 D HA 0.475 5.115 4.640 -0.000 0.000 0.245 96 D C -0.414 175.839 176.300 -0.078 0.000 1.079 96 D CA -0.017 53.951 54.000 -0.053 0.000 0.854 96 D CB 1.891 42.682 40.800 -0.016 0.000 1.148 96 D HN 0.250 nan 8.370 nan 0.000 0.456 97 V N 1.963 121.820 119.914 -0.095 0.000 2.394 97 V HA 0.540 4.660 4.120 -0.000 0.000 0.282 97 V C -0.065 176.031 176.094 0.004 0.000 1.031 97 V CA -0.434 61.791 62.300 -0.124 0.000 0.881 97 V CB 1.541 33.196 31.823 -0.280 0.000 0.982 97 V HN 0.494 nan 8.190 nan 0.000 0.451 98 S N 5.314 121.019 115.700 0.007 0.000 2.733 98 S HA 0.781 5.251 4.470 -0.000 0.000 0.294 98 S C -0.782 173.846 174.600 0.048 0.000 1.149 98 S CA -0.313 57.919 58.200 0.053 0.000 1.034 98 S CB 0.787 64.001 63.200 0.023 0.000 1.015 98 S HN 0.587 nan 8.310 nan 0.000 0.486 99 I N 2.333 122.952 120.570 0.082 0.000 2.841 99 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 99 I C -0.934 175.246 176.117 0.105 0.000 1.304 99 I CA -0.526 60.830 61.300 0.094 0.000 1.019 99 I CB 2.729 40.807 38.000 0.132 0.000 1.282 99 I HN 0.424 nan 8.210 nan 0.000 0.432 100 E N 2.978 123.236 120.200 0.096 0.000 2.316 100 E HA 0.337 4.687 4.350 -0.000 0.000 0.254 100 E C -1.747 174.915 176.600 0.103 0.000 0.902 100 E CA -0.455 56.003 56.400 0.096 0.000 0.801 100 E CB 1.984 31.721 29.700 0.063 0.000 1.270 100 E HN 0.481 nan 8.360 nan 0.000 0.414 101 D N 0.524 121.002 120.400 0.129 0.000 2.374 101 D HA 0.448 5.088 4.640 -0.000 0.000 0.239 101 D C -0.137 176.235 176.300 0.121 0.000 0.991 101 D CA -0.490 53.585 54.000 0.125 0.000 0.960 101 D CB 1.604 42.496 40.800 0.153 0.000 1.284 101 D HN 0.197 nan 8.370 nan 0.000 0.512 102 S N 0.083 115.846 115.700 0.106 0.000 2.787 102 S HA 0.103 4.573 4.470 -0.000 0.000 0.255 102 S C 1.194 175.864 174.600 0.116 0.000 1.051 102 S CA -0.324 57.938 58.200 0.102 0.000 1.124 102 S CB 0.761 64.007 63.200 0.077 0.000 1.104 102 S HN 0.345 nan 8.310 nan 0.000 0.623 103 V N 2.522 122.510 119.914 0.123 0.000 2.599 103 V HA 0.199 4.319 4.120 -0.000 0.000 0.245 103 V C 1.017 177.230 176.094 0.198 0.000 1.046 103 V CA 0.677 63.065 62.300 0.146 0.000 1.065 103 V CB -0.473 31.399 31.823 0.083 0.000 0.703 103 V HN 0.607 nan 8.190 nan 0.000 0.464 104 I N -1.603 119.066 120.570 0.165 0.000 2.713 104 I HA 0.689 4.859 4.170 -0.000 0.000 0.300 104 I C -0.029 176.197 176.117 0.183 0.000 1.009 104 I CA 0.166 61.576 61.300 0.183 0.000 1.305 104 I CB 1.537 39.637 38.000 0.166 0.000 1.430 104 I HN 0.046 nan 8.210 nan 0.000 0.546 105 S N 3.169 118.968 115.700 0.166 0.000 2.656 105 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 105 S C -0.274 174.362 174.600 0.060 0.000 1.168 105 S CA -0.901 57.373 58.200 0.123 0.000 0.817 105 S CB 1.528 64.806 63.200 0.130 0.000 1.146 105 S HN 0.730 nan 8.310 nan 0.000 0.475 106 L N 1.790 123.041 121.223 0.046 0.000 2.818 106 L HA 0.461 4.801 4.340 -0.000 0.000 0.243 106 L C -0.187 176.691 176.870 0.013 0.000 1.185 106 L CA -0.133 54.709 54.840 0.003 0.000 0.988 106 L CB 0.224 42.294 42.059 0.018 0.000 1.292 106 L HN 0.425 nan 8.230 nan 0.000 0.519 107 S N -0.873 114.848 115.700 0.034 0.000 2.596 107 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 107 S C 0.003 174.631 174.600 0.048 0.000 1.155 107 S CA -0.131 58.088 58.200 0.032 0.000 0.827 107 S CB 2.271 65.489 63.200 0.031 0.000 1.130 107 S HN 0.430 nan 8.310 nan 0.000 0.467 108 G N 1.455 110.278 108.800 0.038 0.000 2.681 108 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 108 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 108 G C -0.372 174.573 174.900 0.076 0.000 1.353 108 G CA 0.322 45.446 45.100 0.040 0.000 0.872 108 G HN 0.668 nan 8.290 nan 0.000 0.557 109 D N -0.400 120.049 120.400 0.081 0.000 2.347 109 D HA 0.097 4.737 4.640 -0.000 0.000 0.215 109 D C 1.692 178.210 176.300 0.362 0.000 0.976 109 D CA 0.881 54.975 54.000 0.158 0.000 0.884 109 D CB -0.118 40.745 40.800 0.105 0.000 0.915 109 D HN 0.564 nan 8.370 nan 0.000 0.526 110 H N -1.058 118.106 119.070 0.157 0.000 2.549 110 H HA 0.218 4.774 4.556 -0.000 0.000 0.279 110 H C 0.437 175.921 175.328 0.260 0.000 1.018 110 H CA -0.440 55.770 56.048 0.271 0.000 1.175 110 H CB 0.669 30.515 29.762 0.140 0.000 1.485 110 H HN -0.101 nan 8.280 nan 0.000 0.543 111 S N 1.306 117.135 115.700 0.214 0.000 2.558 111 S HA -0.006 4.464 4.470 -0.000 0.000 0.288 111 S C 1.555 176.076 174.600 -0.131 0.000 1.318 111 S CA -0.306 57.918 58.200 0.040 0.000 1.056 111 S CB 0.258 63.456 63.200 -0.003 0.000 0.853 111 S HN 0.498 nan 8.310 nan 0.000 0.505 112 I N 2.517 122.966 120.570 -0.202 0.000 3.968 112 I HA 0.335 4.505 4.170 -0.000 0.000 0.328 112 I C 0.063 175.976 176.117 -0.340 0.000 1.290 112 I CA -0.422 60.653 61.300 -0.374 0.000 1.163 112 I CB -0.025 37.765 38.000 -0.350 0.000 1.024 112 I HN 0.378 nan 8.210 nan 0.000 0.413 113 I N 4.070 124.492 120.570 -0.247 0.000 2.741 113 I HA 0.033 4.203 4.170 -0.000 0.000 0.288 113 I C 1.487 177.498 176.117 -0.177 0.000 1.192 113 I CA 1.667 62.849 61.300 -0.196 0.000 1.426 113 I CB -0.301 37.625 38.000 -0.124 0.000 1.367 113 I HN 0.630 nan 8.210 nan 0.000 0.563 114 G N 6.009 114.716 108.800 -0.155 0.000 2.157 114 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.248 114 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.248 114 G C 0.453 175.273 174.900 -0.133 0.000 0.979 114 G CA -0.165 44.864 45.100 -0.118 0.000 0.650 114 G HN 0.612 nan 8.290 nan 0.000 0.529 115 R N -0.693 119.688 120.500 -0.198 0.000 2.944 115 R HA 0.744 5.084 4.340 -0.000 0.000 0.233 115 R C -0.538 175.673 176.300 -0.148 0.000 1.346 115 R CA -0.391 55.587 56.100 -0.203 0.000 1.082 115 R CB 0.765 30.845 30.300 -0.368 0.000 1.434 115 R HN 0.111 nan 8.270 nan 0.000 0.510 116 T N 1.558 116.048 114.554 -0.107 0.000 2.797 116 T HA 0.322 4.672 4.350 -0.000 0.000 0.279 116 T C -0.893 173.761 174.700 -0.076 0.000 0.991 116 T CA -0.626 61.427 62.100 -0.079 0.000 0.979 116 T CB 1.216 70.050 68.868 -0.055 0.000 0.943 116 T HN 0.142 nan 8.240 nan 0.000 0.444 117 L N 4.528 125.701 121.223 -0.084 0.000 2.326 117 L HA 0.705 5.045 4.340 -0.000 0.000 0.278 117 L C -0.962 175.844 176.870 -0.107 0.000 1.092 117 L CA -0.165 54.615 54.840 -0.100 0.000 0.810 117 L CB 0.937 42.973 42.059 -0.038 0.000 1.153 117 L HN 0.455 nan 8.230 nan 0.000 0.439 118 V N 5.498 125.336 119.914 -0.127 0.000 2.623 118 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 118 V C -0.861 175.188 176.094 -0.075 0.000 1.054 118 V CA -0.756 61.442 62.300 -0.170 0.000 0.882 118 V CB 2.020 33.607 31.823 -0.394 0.000 1.002 118 V HN 0.557 nan 8.190 nan 0.000 0.424 119 V N 5.531 125.418 119.914 -0.045 0.000 2.347 119 V HA 0.536 4.656 4.120 -0.000 0.000 0.280 119 V C 0.064 176.131 176.094 -0.044 0.000 1.021 119 V CA -0.186 62.170 62.300 0.093 0.000 0.847 119 V CB 0.907 32.803 31.823 0.121 0.000 0.990 119 V HN 0.901 nan 8.190 nan 0.000 0.444 120 H N 3.724 122.828 119.070 0.056 0.000 2.544 120 H HA 0.207 4.763 4.556 -0.000 0.000 0.365 120 H C 0.778 176.208 175.328 0.170 0.000 1.268 120 H CA 0.388 56.494 56.048 0.097 0.000 1.400 120 H CB 1.598 31.429 29.762 0.116 0.000 1.538 120 H HN 0.817 nan 8.280 nan 0.000 0.597 121 E N 1.557 121.923 120.200 0.277 0.000 2.006 121 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 121 E C -0.123 176.660 176.600 0.304 0.000 0.993 121 E CA 0.851 57.401 56.400 0.250 0.000 0.808 121 E CB 0.256 30.054 29.700 0.162 0.000 0.764 121 E HN 0.438 nan 8.360 nan 0.000 0.449 122 K N 0.081 120.611 120.400 0.218 0.000 2.117 122 K HA 0.408 4.728 4.320 -0.000 0.000 0.240 122 K C -0.497 176.162 176.600 0.097 0.000 1.031 122 K CA -0.249 56.110 56.287 0.119 0.000 0.909 122 K CB 1.159 33.718 32.500 0.099 0.000 1.097 122 K HN 0.140 nan 8.250 nan 0.000 0.492 123 A N 1.553 124.385 122.820 0.020 0.000 2.366 123 A HA 0.063 4.383 4.320 -0.000 0.000 0.272 123 A C -0.518 177.114 177.584 0.081 0.000 1.135 123 A CA -0.373 51.676 52.037 0.020 0.000 0.804 123 A CB 0.243 19.226 19.000 -0.029 0.000 1.064 123 A HN 0.688 nan 8.150 nan 0.000 0.499 124 D N 1.704 122.186 120.400 0.136 0.000 2.390 124 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 124 D C -0.237 176.136 176.300 0.121 0.000 1.144 124 D CA -0.049 54.076 54.000 0.208 0.000 0.880 124 D CB 0.860 41.910 40.800 0.417 0.000 1.182 124 D HN 0.506 nan 8.370 nan 0.000 0.451 125 D N 3.845 124.297 120.400 0.087 0.000 3.060 125 D HA 0.074 4.714 4.640 -0.000 0.000 0.245 125 D C 0.660 176.951 176.300 -0.016 0.000 1.274 125 D CA -0.470 53.548 54.000 0.031 0.000 0.864 125 D CB -0.715 40.099 40.800 0.023 0.000 1.073 125 D HN 0.490 nan 8.370 nan 0.000 0.473 126 L N 0.172 121.378 121.223 -0.028 0.000 3.936 126 L HA -0.337 4.003 4.340 -0.000 0.000 0.453 126 L C 1.739 178.438 176.870 -0.284 0.000 1.158 126 L CA 0.511 55.267 54.840 -0.140 0.000 0.831 126 L CB -1.824 40.185 42.059 -0.083 0.000 1.746 126 L HN 0.636 nan 8.230 nan 0.000 0.912 127 G N -0.446 108.145 108.800 -0.349 0.000 2.674 127 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.236 127 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.236 127 G C 0.634 175.463 174.900 -0.119 0.000 1.178 127 G CA 0.754 45.661 45.100 -0.322 0.000 0.721 127 G HN 0.468 nan 8.290 nan 0.000 0.515 128 K N 1.993 122.326 120.400 -0.113 0.000 3.165 128 K HA 0.469 4.789 4.320 -0.000 0.000 0.270 128 K C 1.847 178.427 176.600 -0.033 0.000 1.111 128 K CA 0.614 56.863 56.287 -0.063 0.000 1.216 128 K CB -0.137 32.325 32.500 -0.063 0.000 1.229 128 K HN 0.422 nan 8.250 nan 0.000 0.435 129 G N 0.310 109.100 108.800 -0.017 0.000 2.484 129 G HA2 0.044 4.004 3.960 -0.000 0.000 0.218 129 G HA3 0.044 4.004 3.960 -0.000 0.000 0.218 129 G C 0.880 175.780 174.900 -0.001 0.000 1.130 129 G CA 0.306 45.405 45.100 -0.001 0.000 0.784 129 G HN 0.525 nan 8.290 nan 0.000 0.543 130 G N -0.209 108.588 108.800 -0.004 0.000 2.327 130 G HA2 0.052 4.012 3.960 -0.000 0.000 0.159 130 G HA3 0.052 4.012 3.960 -0.000 0.000 0.159 130 G C -0.407 174.494 174.900 0.002 0.000 1.056 130 G CA 0.094 45.192 45.100 -0.003 0.000 0.751 130 G HN 1.379 nan 8.290 nan 0.000 0.488 131 N N -1.445 117.258 118.700 0.004 0.000 3.171 131 N HA 0.284 5.024 4.740 -0.000 0.000 0.239 131 N C 0.468 175.983 175.510 0.009 0.000 1.275 131 N CA -0.209 52.845 53.050 0.007 0.000 0.920 131 N CB 0.722 39.215 38.487 0.010 0.000 1.554 131 N HN -0.060 nan 8.380 nan 0.000 0.504 132 E N 0.340 120.544 120.200 0.007 0.000 2.097 132 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 132 E C 0.645 177.251 176.600 0.009 0.000 1.000 132 E CA 1.434 57.838 56.400 0.007 0.000 0.804 132 E CB 0.100 29.802 29.700 0.004 0.000 0.740 132 E HN 0.633 nan 8.360 nan 0.000 0.454 133 E N 0.462 120.668 120.200 0.010 0.000 2.086 133 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 133 E C 2.115 178.726 176.600 0.018 0.000 1.012 133 E CA 1.116 57.521 56.400 0.009 0.000 0.812 133 E CB -0.432 29.277 29.700 0.016 0.000 0.743 133 E HN 0.137 nan 8.360 nan 0.000 0.453 134 S N -0.547 115.172 115.700 0.032 0.000 2.356 134 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 134 S C 2.049 176.699 174.600 0.083 0.000 1.032 134 S CA 2.109 60.344 58.200 0.058 0.000 1.005 134 S CB -0.396 62.822 63.200 0.031 0.000 0.867 134 S HN 0.594 nan 8.310 nan 0.000 0.449 135 T N 0.382 114.960 114.554 0.040 0.000 2.977 135 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 135 T C 1.429 176.178 174.700 0.082 0.000 1.105 135 T CA 1.535 63.656 62.100 0.036 0.000 1.116 135 T CB -0.363 68.512 68.868 0.012 0.000 0.878 135 T HN 0.809 nan 8.240 nan 0.000 0.509 136 E N 1.134 121.367 120.200 0.055 0.000 2.192 136 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 136 E C 2.320 178.819 176.600 -0.168 0.000 0.922 136 E CA 0.813 57.224 56.400 0.019 0.000 0.924 136 E CB -0.519 29.155 29.700 -0.043 0.000 0.911 136 E HN 0.502 nan 8.360 nan 0.000 0.478 137 T N -3.069 111.355 114.554 -0.218 0.000 3.031 137 T HA 0.337 4.686 4.350 -0.000 0.000 0.254 137 T C 1.682 176.247 174.700 -0.226 0.000 1.060 137 T CA 0.789 62.636 62.100 -0.422 0.000 1.135 137 T CB 0.397 69.149 68.868 -0.192 0.000 0.896 137 T HN 0.585 nan 8.240 nan 0.000 0.472 138 G N 2.096 110.974 108.800 0.130 0.000 2.157 138 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.239 138 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.239 138 G C 0.356 175.339 174.900 0.139 0.000 0.982 138 G CA 0.083 45.355 45.100 0.286 0.000 0.650 138 G HN 0.667 nan 8.290 nan 0.000 0.527 139 N N -1.934 116.813 118.700 0.079 0.000 2.754 139 N HA -0.243 4.497 4.740 -0.000 0.000 0.248 139 N C 1.374 176.938 175.510 0.089 0.000 1.093 139 N CA 1.445 54.538 53.050 0.071 0.000 0.699 139 N CB -1.453 37.070 38.487 0.060 0.000 1.016 139 N HN 1.624 nan 8.380 nan 0.000 0.552 140 A N -0.026 122.844 122.820 0.083 0.000 2.216 140 A HA 0.379 4.699 4.320 -0.000 0.000 0.214 140 A C 1.570 179.264 177.584 0.184 0.000 1.160 140 A CA 1.797 53.876 52.037 0.071 0.000 0.725 140 A CB -0.321 18.560 19.000 -0.199 0.000 0.784 140 A HN 1.403 nan 8.150 nan 0.000 0.472 141 G N -0.918 107.999 108.800 0.194 0.000 2.681 141 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 141 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 141 G C 0.204 175.284 174.900 0.301 0.000 1.353 141 G CA -0.055 45.172 45.100 0.211 0.000 0.872 141 G HN 1.566 nan 8.290 nan 0.000 0.557 142 S N -0.672 115.144 115.700 0.193 0.000 2.617 142 S HA 0.589 5.059 4.470 -0.000 0.000 0.259 142 S C 0.460 175.092 174.600 0.052 0.000 1.301 142 S CA 0.089 58.367 58.200 0.130 0.000 0.984 142 S CB 0.941 64.183 63.200 0.069 0.000 0.954 142 S HN 0.811 nan 8.310 nan 0.000 0.572 143 R N 0.820 121.274 120.500 -0.076 0.000 2.198 143 R HA 0.351 4.691 4.340 -0.000 0.000 0.339 143 R C 0.647 176.865 176.300 -0.137 0.000 1.020 143 R CA -0.295 55.658 56.100 -0.245 0.000 0.864 143 R CB 0.317 30.440 30.300 -0.295 0.000 1.105 143 R HN 0.589 nan 8.270 nan 0.000 0.463 144 L N 1.384 122.537 121.223 -0.118 0.000 2.023 144 L HA 0.099 4.439 4.340 -0.000 0.000 0.205 144 L C 0.955 177.773 176.870 -0.087 0.000 1.073 144 L CA 0.959 55.752 54.840 -0.079 0.000 0.745 144 L CB -0.140 41.872 42.059 -0.079 0.000 0.900 144 L HN 0.589 nan 8.230 nan 0.000 0.435 145 A N -1.194 121.564 122.820 -0.102 0.000 2.556 145 A HA 0.625 4.945 4.320 -0.000 0.000 0.294 145 A C -1.150 176.375 177.584 -0.099 0.000 1.091 145 A CA -0.531 51.456 52.037 -0.083 0.000 0.704 145 A CB 1.576 20.541 19.000 -0.058 0.000 1.300 145 A HN 0.355 nan 8.150 nan 0.000 0.406 146 c N -0.889 117.659 118.600 -0.086 0.000 3.170 146 c HA 1.019 5.589 4.570 -0.000 0.000 0.319 146 c C -0.026 174.029 174.090 -0.059 0.000 1.260 146 c CA -0.050 56.223 56.329 -0.094 0.000 1.374 146 c CB 1.168 43.589 42.510 -0.148 0.000 1.739 146 c HN 2.172 nan 8.230 nan 0.000 0.479 147 G N 0.845 109.616 108.800 -0.049 0.000 2.766 147 G HA2 0.600 4.560 3.960 -0.000 0.000 0.297 147 G HA3 0.600 4.560 3.960 -0.000 0.000 0.297 147 G C -1.269 173.605 174.900 -0.043 0.000 1.431 147 G CA -0.487 44.592 45.100 -0.035 0.000 1.042 147 G HN 1.173 nan 8.290 nan 0.000 0.542 148 V N 2.364 122.251 119.914 -0.046 0.000 2.740 148 V HA 0.181 4.301 4.120 -0.000 0.000 0.303 148 V C 0.677 176.727 176.094 -0.072 0.000 1.054 148 V CA 0.032 62.296 62.300 -0.061 0.000 1.106 148 V CB 1.047 32.840 31.823 -0.050 0.000 0.957 148 V HN 0.533 nan 8.190 nan 0.000 0.486 149 I N 4.000 124.498 120.570 -0.120 0.000 2.371 149 I HA 0.534 4.704 4.170 -0.000 0.000 0.290 149 I C 0.846 176.887 176.117 -0.127 0.000 1.028 149 I CA 0.406 61.611 61.300 -0.158 0.000 1.345 149 I CB 0.971 38.777 38.000 -0.323 0.000 1.407 149 I HN 0.735 nan 8.210 nan 0.000 0.501 150 G N 6.194 114.941 108.800 -0.088 0.000 2.630 150 G HA2 0.694 4.654 3.960 -0.000 0.000 0.296 150 G HA3 0.694 4.654 3.960 -0.000 0.000 0.296 150 G C -0.651 174.219 174.900 -0.050 0.000 1.285 150 G CA -0.815 44.247 45.100 -0.063 0.000 0.958 150 G HN 0.442 nan 8.290 nan 0.000 0.479 151 I N 0.834 121.382 120.570 -0.036 0.000 2.575 151 I HA 0.434 4.604 4.170 -0.000 0.000 0.285 151 I C 0.784 176.899 176.117 -0.003 0.000 1.085 151 I CA -0.114 61.175 61.300 -0.018 0.000 1.403 151 I CB 1.416 39.407 38.000 -0.014 0.000 1.409 151 I HN 0.540 nan 8.210 nan 0.000 0.557 152 A N 5.964 128.791 122.820 0.012 0.000 2.386 152 A HA 0.523 4.843 4.320 -0.000 0.000 0.308 152 A C -0.507 177.094 177.584 0.030 0.000 1.128 152 A CA -0.625 51.423 52.037 0.019 0.000 0.789 152 A CB 1.683 20.696 19.000 0.023 0.000 1.325 152 A HN 0.626 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481