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 1tmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERAG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.449 174.700 -0.419 0.000 1.109 1 T CA 0.000 61.923 62.100 -0.294 0.000 1.349 1 T CB 0.000 68.626 68.868 -0.404 0.000 0.612 2 V N 2.136 121.797 119.914 -0.422 0.000 2.406 2 V HA 0.712 4.828 4.120 -0.006 0.000 0.272 2 V C 0.509 176.211 176.094 -0.654 0.000 1.043 2 V CA -0.520 61.465 62.300 -0.525 0.000 0.915 2 V CB 0.915 32.440 31.823 -0.497 0.000 0.988 2 V HN 1.113 nan 8.190 nan 0.000 0.466 3 A N 5.232 127.666 122.820 -0.644 0.000 2.292 3 A HA 0.770 5.086 4.320 -0.006 0.000 0.319 3 A C -1.121 176.200 177.584 -0.438 0.000 1.206 3 A CA -0.385 51.380 52.037 -0.454 0.000 0.835 3 A CB 0.385 19.235 19.000 -0.249 0.000 1.164 3 A HN 0.714 nan 8.150 nan 0.000 0.505 4 Y N 1.812 122.075 120.300 -0.062 0.000 2.335 4 Y HA 0.542 5.087 4.550 -0.009 0.000 0.339 4 Y C 0.058 175.965 175.900 0.012 0.000 0.987 4 Y CA -0.238 57.840 58.100 -0.036 0.000 1.140 4 Y CB 1.339 39.764 38.460 -0.059 0.000 1.173 4 Y HN 0.474 nan 8.280 nan 0.000 0.486 5 I N 3.244 123.899 120.570 0.141 0.000 2.406 5 I HA 0.597 4.763 4.170 -0.006 0.000 0.290 5 I C -0.265 175.914 176.117 0.102 0.000 0.999 5 I CA -1.002 60.363 61.300 0.109 0.000 1.124 5 I CB 1.673 39.720 38.000 0.078 0.000 1.289 5 I HN 0.656 nan 8.210 nan 0.000 0.441 6 A N 7.705 130.574 122.820 0.081 0.000 2.331 6 A HA 0.784 5.100 4.320 -0.006 0.000 0.283 6 A C -0.460 177.165 177.584 0.070 0.000 1.142 6 A CA -0.278 51.801 52.037 0.070 0.000 0.812 6 A CB 0.301 19.317 19.000 0.026 0.000 1.074 6 A HN 0.673 nan 8.150 nan 0.000 0.497 7 I N 1.818 122.431 120.570 0.071 0.000 2.433 7 I HA 0.610 4.776 4.170 -0.006 0.000 0.292 7 I C 0.576 176.717 176.117 0.040 0.000 1.001 7 I CA -0.378 60.946 61.300 0.040 0.000 1.119 7 I CB 2.350 40.352 38.000 0.003 0.000 1.289 7 I HN 0.711 nan 8.210 nan 0.000 0.438 8 G N 2.712 111.545 108.800 0.054 0.000 2.620 8 G HA2 0.633 4.589 3.960 -0.006 0.000 0.301 8 G HA3 0.633 4.589 3.960 -0.006 0.000 0.301 8 G C -1.624 173.357 174.900 0.135 0.000 1.347 8 G CA -0.499 44.678 45.100 0.128 0.000 0.971 8 G HN 0.504 nan 8.290 nan 0.000 0.488 9 S N 0.071 115.834 115.700 0.106 0.000 2.543 9 S HA 0.527 4.993 4.470 -0.006 0.000 0.271 9 S C -0.569 173.838 174.600 -0.321 0.000 1.148 9 S CA -0.694 57.444 58.200 -0.104 0.000 0.914 9 S CB 1.335 64.435 63.200 -0.167 0.000 1.096 9 S HN 1.017 nan 8.310 nan 0.000 0.471 10 N N 3.859 122.271 118.700 -0.480 0.000 2.387 10 N HA 0.276 5.012 4.740 -0.006 0.000 0.259 10 N C -0.976 174.382 175.510 -0.254 0.000 1.369 10 N CA -0.227 52.528 53.050 -0.493 0.000 0.867 10 N CB 0.229 38.139 38.487 -0.961 0.000 1.341 10 N HN 0.438 nan 8.380 nan 0.000 0.495 11 L N -0.076 121.045 121.223 -0.170 0.000 2.466 11 L HA 0.756 5.092 4.340 -0.006 0.000 0.258 11 L C -0.523 176.306 176.870 -0.068 0.000 0.973 11 L CA 0.253 55.034 54.840 -0.097 0.000 0.826 11 L CB 1.940 43.946 42.059 -0.089 0.000 1.372 11 L HN 0.282 nan 8.230 nan 0.000 0.409 12 A N 2.894 125.690 122.820 -0.039 0.000 2.667 12 A HA 0.011 4.327 4.320 -0.006 0.000 0.298 12 A C 0.579 178.147 177.584 -0.027 0.000 1.483 12 A CA 1.043 53.064 52.037 -0.027 0.000 0.738 12 A CB -2.336 16.646 19.000 -0.029 0.000 1.067 12 A HN 1.878 nan 8.150 nan 0.000 0.451 13 S N -2.616 113.079 115.700 -0.008 0.000 3.734 13 S HA -0.099 4.367 4.470 -0.006 0.000 0.531 13 S C -0.928 173.638 174.600 -0.057 0.000 0.757 13 S CA 0.335 58.540 58.200 0.009 0.000 1.388 13 S CB -0.898 62.310 63.200 0.013 0.000 0.878 13 S HN 0.660 nan 8.310 nan 0.000 0.735 14 P HA -0.152 nan 4.420 nan 0.000 0.217 14 P C 1.670 178.711 177.300 -0.431 0.000 1.151 14 P CA 0.657 63.583 63.100 -0.290 0.000 0.849 14 P CB 0.150 31.610 31.700 -0.399 0.000 0.787 15 L N 0.089 121.076 121.223 -0.393 0.000 2.056 15 L HA -0.152 4.184 4.340 -0.006 0.000 0.207 15 L C 2.042 178.782 176.870 -0.216 0.000 1.078 15 L CA 1.911 56.519 54.840 -0.387 0.000 0.749 15 L CB -1.216 40.772 42.059 -0.118 0.000 0.901 15 L HN -0.040 nan 8.230 nan 0.000 0.433 16 E N -1.134 118.999 120.200 -0.112 0.000 2.072 16 E HA -0.224 4.122 4.350 -0.006 0.000 0.191 16 E C 2.100 178.642 176.600 -0.098 0.000 0.985 16 E CA 1.047 57.404 56.400 -0.071 0.000 0.801 16 E CB -0.116 29.564 29.700 -0.033 0.000 0.750 16 E HN 0.561 nan 8.360 nan 0.000 0.452 17 Q N 0.363 120.086 119.800 -0.129 0.000 2.084 17 Q HA -0.124 4.212 4.340 -0.006 0.000 0.202 17 Q C 2.476 178.385 176.000 -0.151 0.000 0.978 17 Q CA 1.064 56.793 55.803 -0.123 0.000 0.844 17 Q CB -0.388 28.274 28.738 -0.127 0.000 0.898 17 Q HN 0.225 nan 8.270 nan 0.000 0.426 18 V N 2.139 121.901 119.914 -0.253 0.000 2.358 18 V HA -0.209 3.908 4.120 -0.006 0.000 0.246 18 V C 2.012 177.986 176.094 -0.200 0.000 1.047 18 V CA 1.548 63.666 62.300 -0.303 0.000 1.035 18 V CB -0.583 30.880 31.823 -0.600 0.000 0.658 18 V HN 0.335 nan 8.190 nan 0.000 0.452 19 N N 0.629 119.235 118.700 -0.157 0.000 2.166 19 N HA -0.129 4.607 4.740 -0.006 0.000 0.186 19 N C 1.922 177.420 175.510 -0.020 0.000 1.019 19 N CA 1.664 54.694 53.050 -0.032 0.000 0.856 19 N CB -0.355 38.137 38.487 0.008 0.000 0.993 19 N HN 0.497 nan 8.380 nan 0.000 0.426 20 A N 1.039 123.836 122.820 -0.039 0.000 1.902 20 A HA 0.013 4.329 4.320 -0.006 0.000 0.217 20 A C 2.377 179.951 177.584 -0.016 0.000 1.181 20 A CA 1.860 53.885 52.037 -0.021 0.000 0.623 20 A CB -0.690 18.295 19.000 -0.025 0.000 0.818 20 A HN 0.323 nan 8.150 nan 0.000 0.443 21 A N -0.320 122.481 122.820 -0.032 0.000 1.930 21 A HA 0.009 4.325 4.320 -0.006 0.000 0.217 21 A C 2.156 179.740 177.584 -0.000 0.000 1.175 21 A CA 1.377 53.403 52.037 -0.017 0.000 0.627 21 A CB -0.562 18.419 19.000 -0.031 0.000 0.815 21 A HN 0.467 nan 8.150 nan 0.000 0.443 22 L N -0.653 120.572 121.223 0.002 0.000 2.017 22 L HA -0.226 4.111 4.340 -0.006 0.000 0.208 22 L C 2.632 179.517 176.870 0.025 0.000 1.073 22 L CA 2.048 56.904 54.840 0.028 0.000 0.745 22 L CB -0.423 41.672 42.059 0.059 0.000 0.894 22 L HN 0.454 nan 8.230 nan 0.000 0.432 23 K N 0.187 120.599 120.400 0.020 0.000 2.032 23 K HA -0.207 4.110 4.320 -0.006 0.000 0.209 23 K C 2.117 178.726 176.600 0.014 0.000 1.048 23 K CA 1.485 57.782 56.287 0.018 0.000 0.927 23 K CB -0.131 32.378 32.500 0.015 0.000 0.712 23 K HN 0.279 nan 8.250 nan 0.000 0.441 24 A N 1.001 123.829 122.820 0.013 0.000 1.930 24 A HA -0.099 4.217 4.320 -0.006 0.000 0.217 24 A C 2.097 179.689 177.584 0.014 0.000 1.175 24 A CA 1.216 53.263 52.037 0.016 0.000 0.627 24 A CB -0.575 18.437 19.000 0.021 0.000 0.815 24 A HN 0.325 nan 8.150 nan 0.000 0.443 25 L N -0.653 120.579 121.223 0.014 0.000 2.083 25 L HA -0.146 4.190 4.340 -0.006 0.000 0.209 25 L C 2.743 179.610 176.870 -0.005 0.000 1.083 25 L CA 1.101 55.945 54.840 0.008 0.000 0.752 25 L CB -0.662 41.405 42.059 0.013 0.000 0.899 25 L HN 0.495 nan 8.230 nan 0.000 0.433 26 G N -1.029 107.775 108.800 0.006 0.000 2.471 26 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.219 26 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.219 26 G C 0.999 175.902 174.900 0.005 0.000 1.125 26 G CA 0.552 45.660 45.100 0.013 0.000 0.775 26 G HN 0.297 nan 8.290 nan 0.000 0.548 27 D N 0.109 120.506 120.400 -0.004 0.000 2.339 27 D HA 0.122 4.758 4.640 -0.006 0.000 0.217 27 D C 1.100 177.373 176.300 -0.045 0.000 1.050 27 D CA -0.254 53.739 54.000 -0.012 0.000 0.856 27 D CB 0.322 41.122 40.800 0.001 0.000 0.922 27 D HN 0.276 nan 8.370 nan 0.000 0.518 28 I N 2.519 123.040 120.570 -0.081 0.000 2.710 28 I HA -0.013 4.153 4.170 -0.006 0.000 0.286 28 I C -1.900 174.098 176.117 -0.199 0.000 1.181 28 I CA -1.399 59.775 61.300 -0.211 0.000 1.430 28 I CB 0.264 38.127 38.000 -0.228 0.000 1.367 28 I HN -0.282 nan 8.210 nan 0.000 0.577 29 P HA -0.047 nan 4.420 nan 0.000 0.266 29 P C -0.182 177.062 177.300 -0.094 0.000 1.193 29 P CA 0.182 63.206 63.100 -0.126 0.000 0.770 29 P CB 0.292 31.937 31.700 -0.093 0.000 0.836 30 E N -1.098 119.084 120.200 -0.030 0.000 2.586 30 E HA -0.160 4.186 4.350 -0.006 0.000 0.259 30 E C -0.668 175.927 176.600 -0.008 0.000 1.107 30 E CA 0.712 57.111 56.400 -0.003 0.000 0.754 30 E CB -1.544 28.157 29.700 0.002 0.000 1.335 30 E HN 0.430 nan 8.360 nan 0.000 0.411 31 S N -0.345 115.351 115.700 -0.007 0.000 2.556 31 S HA 0.560 5.026 4.470 -0.006 0.000 0.271 31 S C -0.812 173.809 174.600 0.035 0.000 1.135 31 S CA -0.972 57.198 58.200 -0.050 0.000 0.858 31 S CB 1.894 65.040 63.200 -0.089 0.000 1.114 31 S HN 0.374 nan 8.310 nan 0.000 0.468 32 H N -0.365 118.669 119.070 -0.059 0.000 3.046 32 H HA 0.538 5.088 4.556 -0.009 0.000 0.363 32 H C -1.431 173.864 175.328 -0.056 0.000 1.203 32 H CA -0.893 55.125 56.048 -0.050 0.000 1.169 32 H CB 0.422 30.159 29.762 -0.043 0.000 1.851 32 H HN 0.500 nan 8.280 nan 0.000 0.546 33 I N 2.602 123.197 120.570 0.040 0.000 2.588 33 I HA -0.078 4.088 4.170 -0.006 0.000 0.283 33 I C 1.275 177.411 176.117 0.032 0.000 1.119 33 I CA -0.116 61.178 61.300 -0.010 0.000 1.419 33 I CB 0.902 38.913 38.000 0.019 0.000 1.394 33 I HN 0.490 nan 8.210 nan 0.000 0.562 34 L N 3.989 125.194 121.223 -0.031 0.000 2.262 34 L HA 0.151 4.488 4.340 -0.006 0.000 0.197 34 L C 0.703 177.579 176.870 0.011 0.000 1.073 34 L CA 0.633 55.473 54.840 -0.001 0.000 0.800 34 L CB -0.052 41.969 42.059 -0.062 0.000 0.987 34 L HN 0.764 nan 8.230 nan 0.000 0.470 35 T N -2.436 112.123 114.554 0.008 0.000 2.894 35 T HA 0.668 5.015 4.350 -0.006 0.000 0.309 35 T C -0.867 173.864 174.700 0.051 0.000 1.208 35 T CA -0.645 61.474 62.100 0.030 0.000 1.016 35 T CB 2.484 71.377 68.868 0.042 0.000 1.192 35 T HN -0.228 nan 8.240 nan 0.000 0.491 36 V N 2.283 122.231 119.914 0.055 0.000 2.638 36 V HA 0.693 4.809 4.120 -0.006 0.000 0.306 36 V C 0.687 176.831 176.094 0.083 0.000 1.052 36 V CA -0.819 61.534 62.300 0.087 0.000 0.885 36 V CB 1.903 33.778 31.823 0.086 0.000 0.999 36 V HN 1.306 nan 8.190 nan 0.000 0.424 37 S N 3.408 119.195 115.700 0.146 0.000 2.617 37 S HA 0.401 4.867 4.470 -0.006 0.000 0.259 37 S C 0.462 175.116 174.600 0.091 0.000 1.301 37 S CA -0.423 57.879 58.200 0.170 0.000 0.984 37 S CB 0.829 64.206 63.200 0.296 0.000 0.954 37 S HN 0.681 nan 8.310 nan 0.000 0.572 38 S N 0.465 116.196 115.700 0.051 0.000 2.587 38 S HA 0.347 4.813 4.470 -0.006 0.000 0.260 38 S C -0.524 174.047 174.600 -0.049 0.000 1.353 38 S CA -0.125 57.949 58.200 -0.210 0.000 0.995 38 S CB -0.351 62.629 63.200 -0.366 0.000 0.912 38 S HN 0.495 nan 8.310 nan 0.000 0.568 39 F N 1.256 121.032 119.950 -0.289 0.000 2.410 39 F HA 0.458 4.986 4.527 0.001 0.000 0.349 39 F C -0.192 175.454 175.800 -0.257 0.000 1.117 39 F CA -1.453 56.445 58.000 -0.171 0.000 1.104 39 F CB -0.060 38.872 39.000 -0.113 0.000 1.122 39 F HN 0.383 nan 8.300 nan 0.000 0.483 40 Y N 1.449 121.967 120.300 0.365 0.000 2.429 40 Y HA 0.498 5.041 4.550 -0.011 0.000 0.342 40 Y C 0.361 176.508 175.900 0.412 0.000 1.004 40 Y CA -1.048 57.249 58.100 0.330 0.000 1.075 40 Y CB 1.718 40.329 38.460 0.251 0.000 1.214 40 Y HN 0.422 nan 8.280 nan 0.000 0.455 41 R N 2.316 123.139 120.500 0.539 0.000 2.215 41 R HA 0.428 4.764 4.340 -0.006 0.000 0.336 41 R C -1.073 175.423 176.300 0.325 0.000 0.996 41 R CA -0.250 56.147 56.100 0.494 0.000 0.847 41 R CB 0.361 30.791 30.300 0.215 0.000 1.127 41 R HN 0.872 nan 8.270 nan 0.000 0.465 42 T N 2.116 116.856 114.554 0.310 0.000 2.876 42 T HA 0.546 4.892 4.350 -0.006 0.000 0.289 42 T C -2.654 172.154 174.700 0.180 0.000 1.014 42 T CA -2.238 59.991 62.100 0.215 0.000 0.986 42 T CB 2.067 71.037 68.868 0.171 0.000 1.021 42 T HN 0.368 nan 8.240 nan 0.000 0.458 43 P HA 0.318 nan 4.420 nan 0.000 0.275 43 P C -2.578 174.792 177.300 0.117 0.000 1.228 43 P CA -1.579 61.596 63.100 0.124 0.000 0.786 43 P CB -0.303 31.456 31.700 0.099 0.000 0.927 44 P HA 0.120 nan 4.420 nan 0.000 0.271 44 P C 0.295 177.643 177.300 0.080 0.000 1.216 44 P CA 0.022 63.217 63.100 0.158 0.000 0.776 44 P CB 0.652 32.473 31.700 0.202 0.000 0.881 45 L N 1.962 123.203 121.223 0.029 0.000 2.514 45 L HA 0.160 4.496 4.340 -0.006 0.000 0.280 45 L C 1.716 178.639 176.870 0.088 0.000 1.223 45 L CA 1.454 56.346 54.840 0.086 0.000 0.864 45 L CB -0.658 41.470 42.059 0.115 0.000 1.118 45 L HN 0.866 nan 8.230 nan 0.000 0.494 46 G N 3.954 112.804 108.800 0.083 0.000 2.531 46 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.274 46 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.274 46 G C -2.434 172.505 174.900 0.065 0.000 1.159 46 G CA -0.411 44.732 45.100 0.072 0.000 0.969 46 G HN 0.539 nan 8.290 nan 0.000 0.554 47 P HA 0.245 nan 4.420 nan 0.000 0.260 47 P C 0.330 177.663 177.300 0.055 0.000 1.207 47 P CA 0.139 63.270 63.100 0.052 0.000 0.780 47 P CB 1.045 32.775 31.700 0.049 0.000 0.789 48 Q N 2.128 121.957 119.800 0.048 0.000 2.437 48 Q HA -0.110 4.226 4.340 -0.006 0.000 0.210 48 Q C 0.724 176.748 176.000 0.040 0.000 0.972 48 Q CA 0.991 56.822 55.803 0.048 0.000 0.903 48 Q CB -0.613 28.149 28.738 0.040 0.000 0.967 48 Q HN 0.562 nan 8.270 nan 0.000 0.486 49 D N 0.135 120.556 120.400 0.035 0.000 2.403 49 D HA -0.100 4.536 4.640 -0.006 0.000 0.260 49 D C 0.046 176.360 176.300 0.022 0.000 1.243 49 D CA 0.147 54.163 54.000 0.026 0.000 0.918 49 D CB -0.525 40.290 40.800 0.024 0.000 0.939 49 D HN 0.371 nan 8.370 nan 0.000 0.507 50 Q N -2.291 117.525 119.800 0.026 0.000 2.565 50 Q HA 0.616 4.952 4.340 -0.006 0.000 0.294 50 Q C -3.197 172.804 176.000 0.002 0.000 1.005 50 Q CA -2.199 53.609 55.803 0.008 0.000 0.771 50 Q CB 0.889 29.633 28.738 0.010 0.000 1.486 50 Q HN -0.211 nan 8.270 nan 0.000 0.422 51 P HA 0.093 nan 4.420 nan 0.000 0.272 51 P C -0.946 176.345 177.300 -0.015 0.000 1.230 51 P CA -0.128 62.957 63.100 -0.025 0.000 0.788 51 P CB 0.342 32.014 31.700 -0.048 0.000 0.949 52 D N 0.419 120.846 120.400 0.045 0.000 2.423 52 D HA 0.014 4.650 4.640 -0.006 0.000 0.238 52 D C -0.133 176.254 176.300 0.144 0.000 1.142 52 D CA 0.705 54.782 54.000 0.128 0.000 0.884 52 D CB 0.001 40.883 40.800 0.136 0.000 1.199 52 D HN 0.263 nan 8.370 nan 0.000 0.438 53 Y N 0.346 120.713 120.300 0.112 0.000 2.301 53 Y HA 0.273 4.814 4.550 -0.016 0.000 0.325 53 Y C 0.607 176.625 175.900 0.196 0.000 1.203 53 Y CA -0.568 57.573 58.100 0.068 0.000 1.255 53 Y CB 0.947 39.357 38.460 -0.084 0.000 1.232 53 Y HN 0.196 nan 8.280 nan 0.000 0.501 54 L N 3.720 124.998 121.223 0.093 0.000 2.276 54 L HA 0.396 4.732 4.340 -0.006 0.000 0.286 54 L C -1.128 175.749 176.870 0.012 0.000 1.061 54 L CA -0.146 54.607 54.840 -0.145 0.000 0.807 54 L CB 0.291 41.793 42.059 -0.929 0.000 1.177 54 L HN 0.771 nan 8.230 nan 0.000 0.429 55 N N 3.452 122.236 118.700 0.140 0.000 2.269 55 N HA 0.854 5.590 4.740 -0.006 0.000 0.304 55 N C -1.163 174.505 175.510 0.263 0.000 1.072 55 N CA -0.371 52.781 53.050 0.170 0.000 0.802 55 N CB 2.121 40.738 38.487 0.216 0.000 1.348 55 N HN 0.701 nan 8.380 nan 0.000 0.484 56 A N 0.703 123.647 122.820 0.206 0.000 2.568 56 A HA 0.931 5.247 4.320 -0.006 0.000 0.291 56 A C -1.731 175.977 177.584 0.207 0.000 1.159 56 A CA -0.606 51.600 52.037 0.282 0.000 0.679 56 A CB 1.118 20.275 19.000 0.263 0.000 1.285 56 A HN 0.673 nan 8.150 nan 0.000 0.428 57 A N -0.912 122.039 122.820 0.218 0.000 2.539 57 A HA 0.820 5.136 4.320 -0.006 0.000 0.296 57 A C -1.309 176.375 177.584 0.166 0.000 1.073 57 A CA -0.177 51.961 52.037 0.168 0.000 0.700 57 A CB 1.445 20.536 19.000 0.151 0.000 1.296 57 A HN 2.254 nan 8.150 nan 0.000 0.405 58 V N 0.511 120.510 119.914 0.142 0.000 3.007 58 V HA 0.852 4.968 4.120 -0.006 0.000 0.311 58 V C -0.277 175.868 176.094 0.084 0.000 1.120 58 V CA -0.044 62.321 62.300 0.107 0.000 0.980 58 V CB 1.975 33.839 31.823 0.068 0.000 1.033 58 V HN 1.970 nan 8.190 nan 0.000 0.429 59 A N 5.493 128.319 122.820 0.012 0.000 2.276 59 A HA 0.802 5.118 4.320 -0.006 0.000 0.316 59 A C -1.040 176.406 177.584 -0.230 0.000 1.229 59 A CA -0.396 51.504 52.037 -0.229 0.000 0.851 59 A CB 0.903 19.756 19.000 -0.245 0.000 1.165 59 A HN 1.151 nan 8.150 nan 0.000 0.513 60 L N 2.062 123.099 121.223 -0.310 0.000 2.319 60 L HA 0.553 4.889 4.340 -0.006 0.000 0.281 60 L C -0.156 176.492 176.870 -0.370 0.000 1.005 60 L CA -0.361 54.317 54.840 -0.270 0.000 0.828 60 L CB 1.623 43.578 42.059 -0.174 0.000 1.227 60 L HN 0.747 nan 8.230 nan 0.000 0.415 61 E N 2.967 122.891 120.200 -0.460 0.000 2.259 61 E HA 0.462 4.808 4.350 -0.006 0.000 0.281 61 E C -0.912 175.440 176.600 -0.412 0.000 1.037 61 E CA 0.225 56.324 56.400 -0.502 0.000 0.854 61 E CB 0.868 30.164 29.700 -0.673 0.000 1.051 61 E HN 0.597 nan 8.360 nan 0.000 0.409 62 T N 2.227 116.615 114.554 -0.277 0.000 2.916 62 T HA 0.356 4.702 4.350 -0.006 0.000 0.305 62 T C -0.021 174.637 174.700 -0.070 0.000 1.119 62 T CA -0.129 61.883 62.100 -0.146 0.000 1.008 62 T CB 0.840 69.654 68.868 -0.089 0.000 1.129 62 T HN 0.388 nan 8.240 nan 0.000 0.480 63 S N 3.335 119.030 115.700 -0.009 0.000 2.572 63 S HA 0.381 4.847 4.470 -0.006 0.000 0.228 63 S C 0.601 175.247 174.600 0.077 0.000 0.963 63 S CA -0.529 57.691 58.200 0.032 0.000 0.939 63 S CB -0.519 62.695 63.200 0.024 0.000 0.804 63 S HN 0.599 nan 8.310 nan 0.000 0.480 64 L N 2.050 123.336 121.223 0.105 0.000 2.452 64 L HA 0.514 4.850 4.340 -0.006 0.000 0.267 64 L C 0.945 177.935 176.870 0.200 0.000 1.188 64 L CA -0.547 54.373 54.840 0.133 0.000 0.821 64 L CB 0.299 42.441 42.059 0.137 0.000 1.102 64 L HN 0.304 nan 8.230 nan 0.000 0.470 65 A N 3.495 126.371 122.820 0.094 0.000 2.332 65 A HA 0.358 4.674 4.320 -0.006 0.000 0.258 65 A C -1.576 175.894 177.584 -0.191 0.000 1.087 65 A CA -1.189 50.843 52.037 -0.009 0.000 0.802 65 A CB -0.045 18.936 19.000 -0.031 0.000 1.042 65 A HN 0.608 nan 8.150 nan 0.000 0.489 66 P HA -0.191 nan 4.420 nan 0.000 0.216 66 P C 1.142 178.247 177.300 -0.327 0.000 1.153 66 P CA 1.742 64.296 63.100 -0.910 0.000 0.858 66 P CB 0.161 31.263 31.700 -0.998 0.000 0.789 67 E N -0.323 119.757 120.200 -0.200 0.000 2.208 67 E HA -0.166 4.181 4.350 -0.006 0.000 0.193 67 E C 1.836 178.410 176.600 -0.044 0.000 0.988 67 E CA 0.690 57.031 56.400 -0.098 0.000 0.828 67 E CB -0.116 29.538 29.700 -0.077 0.000 0.763 67 E HN 0.299 nan 8.360 nan 0.000 0.478 68 E N 0.217 120.406 120.200 -0.019 0.000 2.072 68 E HA -0.190 4.156 4.350 -0.006 0.000 0.191 68 E C 2.100 178.791 176.600 0.151 0.000 0.985 68 E CA 0.777 57.210 56.400 0.056 0.000 0.801 68 E CB -0.067 29.688 29.700 0.091 0.000 0.750 68 E HN 0.183 nan 8.360 nan 0.000 0.452 69 L N 1.202 122.505 121.223 0.134 0.000 2.046 69 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 69 L C 2.204 179.159 176.870 0.141 0.000 1.077 69 L CA 1.323 56.273 54.840 0.184 0.000 0.747 69 L CB -0.517 41.678 42.059 0.226 0.000 0.896 69 L HN 0.132 nan 8.230 nan 0.000 0.432 70 L N 0.159 121.421 121.223 0.065 0.000 2.012 70 L HA -0.256 4.080 4.340 -0.006 0.000 0.210 70 L C 2.272 179.163 176.870 0.035 0.000 1.073 70 L CA 1.884 56.752 54.840 0.047 0.000 0.748 70 L CB -1.073 40.992 42.059 0.010 0.000 0.891 70 L HN 0.393 nan 8.230 nan 0.000 0.431 71 N N -0.769 117.928 118.700 -0.006 0.000 2.104 71 N HA -0.225 4.511 4.740 -0.006 0.000 0.190 71 N C 1.842 177.294 175.510 -0.095 0.000 1.024 71 N CA 1.946 54.948 53.050 -0.080 0.000 0.853 71 N CB -0.522 37.868 38.487 -0.162 0.000 1.008 71 N HN 0.599 nan 8.380 nan 0.000 0.424 72 H N -0.426 118.656 119.070 0.021 0.000 2.357 72 H HA -0.034 4.516 4.556 -0.011 0.000 0.301 72 H C 2.201 177.545 175.328 0.026 0.000 1.082 72 H CA 1.977 58.039 56.048 0.023 0.000 1.342 72 H CB -0.231 29.547 29.762 0.027 0.000 1.389 72 H HN 0.388 nan 8.280 nan 0.000 0.511 73 T N -1.181 113.462 114.554 0.148 0.000 2.788 73 T HA -0.187 4.160 4.350 -0.006 0.000 0.268 73 T C 1.852 176.593 174.700 0.068 0.000 1.044 73 T CA 1.274 63.434 62.100 0.100 0.000 1.139 73 T CB -0.130 68.795 68.868 0.094 0.000 0.867 73 T HN 0.392 nan 8.240 nan 0.000 0.454 74 Q N 0.468 120.298 119.800 0.050 0.000 2.119 74 Q HA -0.018 4.318 4.340 -0.006 0.000 0.201 74 Q C 2.618 178.631 176.000 0.022 0.000 0.972 74 Q CA 1.162 56.984 55.803 0.031 0.000 0.847 74 Q CB -0.205 28.542 28.738 0.015 0.000 0.903 74 Q HN 0.575 nan 8.270 nan 0.000 0.433 75 R N 0.941 121.451 120.500 0.016 0.000 2.092 75 R HA -0.125 4.211 4.340 -0.006 0.000 0.231 75 R C 2.025 178.344 176.300 0.032 0.000 1.119 75 R CA 1.080 57.188 56.100 0.014 0.000 0.970 75 R CB -0.171 30.129 30.300 0.000 0.000 0.864 75 R HN 0.235 nan 8.270 nan 0.000 0.440 76 I N 0.966 121.565 120.570 0.049 0.000 2.226 76 I HA -0.243 3.923 4.170 -0.006 0.000 0.245 76 I C 2.193 178.327 176.117 0.028 0.000 1.100 76 I CA 1.489 62.814 61.300 0.042 0.000 1.374 76 I CB -0.345 37.684 38.000 0.049 0.000 1.057 76 I HN 0.294 nan 8.210 nan 0.000 0.413 77 E N 0.593 120.811 120.200 0.030 0.000 2.049 77 E HA -0.291 4.055 4.350 -0.006 0.000 0.198 77 E C 2.139 178.749 176.600 0.017 0.000 1.007 77 E CA 1.498 57.913 56.400 0.024 0.000 0.809 77 E CB -0.246 29.473 29.700 0.032 0.000 0.749 77 E HN 0.276 nan 8.360 nan 0.000 0.450 78 L N 1.671 122.904 121.223 0.016 0.000 2.046 78 L HA -0.241 4.095 4.340 -0.006 0.000 0.208 78 L C 2.532 179.408 176.870 0.009 0.000 1.077 78 L CA 2.014 56.861 54.840 0.011 0.000 0.747 78 L CB -0.629 41.434 42.059 0.008 0.000 0.896 78 L HN 0.161 nan 8.230 nan 0.000 0.432 79 Q N -1.113 118.694 119.800 0.011 0.000 2.226 79 Q HA -0.236 4.100 4.340 -0.006 0.000 0.204 79 Q C 1.369 177.372 176.000 0.005 0.000 0.975 79 Q CA 1.665 57.474 55.803 0.010 0.000 0.866 79 Q CB -0.471 28.276 28.738 0.014 0.000 0.915 79 Q HN 0.662 nan 8.270 nan 0.000 0.440 80 Q N -0.114 119.688 119.800 0.004 0.000 2.212 80 Q HA 0.206 4.542 4.340 -0.006 0.000 0.213 80 Q C 0.224 176.221 176.000 -0.005 0.000 0.874 80 Q CA 0.240 56.041 55.803 -0.004 0.000 0.965 80 Q CB 0.834 29.567 28.738 -0.009 0.000 1.074 80 Q HN 0.685 nan 8.270 nan 0.000 0.473 81 G N 1.931 110.731 108.800 -0.001 0.000 2.176 81 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.253 81 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.253 81 G C 0.175 175.076 174.900 0.001 0.000 0.979 81 G CA 0.016 45.115 45.100 -0.002 0.000 0.641 81 G HN 0.295 nan 8.290 nan 0.000 0.530 82 R N 0.621 121.124 120.500 0.005 0.000 2.248 82 R HA 0.573 4.910 4.340 -0.006 0.000 0.328 82 R C 1.423 177.732 176.300 0.013 0.000 1.067 82 R CA 0.607 56.714 56.100 0.011 0.000 0.924 82 R CB 0.963 31.274 30.300 0.019 0.000 1.013 82 R HN 0.732 nan 8.270 nan 0.000 0.454 83 V N 0.909 120.830 119.914 0.013 0.000 3.371 83 V HA 0.466 4.582 4.120 -0.006 0.000 0.246 83 V C 0.439 176.542 176.094 0.016 0.000 1.303 83 V CA -0.138 62.169 62.300 0.012 0.000 1.156 83 V CB -0.002 31.826 31.823 0.008 0.000 0.929 83 V HN 0.388 nan 8.190 nan 0.000 0.459 84 R N 2.858 123.370 120.500 0.019 0.000 2.265 84 R HA 0.602 4.938 4.340 -0.006 0.000 0.314 84 R C -0.698 175.621 176.300 0.031 0.000 1.053 84 R CA 0.050 56.164 56.100 0.023 0.000 0.931 84 R CB 0.896 31.210 30.300 0.024 0.000 1.024 84 R HN 0.395 nan 8.270 nan 0.000 0.457 85 K N 0.740 121.156 120.400 0.028 0.000 2.427 85 K HA 0.375 4.691 4.320 -0.006 0.000 0.252 85 K C -0.155 176.460 176.600 0.026 0.000 0.931 85 K CA -0.628 55.678 56.287 0.032 0.000 0.793 85 K CB 2.356 34.872 32.500 0.026 0.000 1.211 85 K HN 0.596 nan 8.250 nan 0.000 0.426 86 A N 1.725 124.564 122.820 0.031 0.000 2.791 86 A HA -0.247 4.069 4.320 -0.006 0.000 0.292 86 A C -0.218 177.377 177.584 0.018 0.000 1.487 86 A CA 1.626 53.674 52.037 0.019 0.000 0.760 86 A CB -1.634 17.367 19.000 0.002 0.000 1.031 86 A HN 0.708 nan 8.150 nan 0.000 0.503 87 E N -1.409 118.809 120.200 0.030 0.000 2.423 87 E HA 0.529 4.875 4.350 -0.006 0.000 0.269 87 E C 0.190 176.815 176.600 0.042 0.000 0.948 87 E CA -1.211 55.207 56.400 0.030 0.000 0.802 87 E CB 1.164 30.879 29.700 0.026 0.000 1.339 87 E HN 0.536 nan 8.360 nan 0.000 0.445 88 R N 0.592 121.115 120.500 0.039 0.000 2.640 88 R HA 0.240 4.576 4.340 -0.006 0.000 0.270 88 R C -0.871 175.463 176.300 0.057 0.000 1.024 88 R CA 0.115 56.244 56.100 0.048 0.000 1.085 88 R CB 0.400 30.723 30.300 0.039 0.000 0.963 88 R HN 0.477 nan 8.270 nan 0.000 0.426 89 A N 3.123 125.988 122.820 0.074 0.000 2.309 89 A HA 0.569 4.885 4.320 -0.006 0.000 0.298 89 A C 0.060 177.687 177.584 0.072 0.000 1.165 89 A CA -0.081 52.006 52.037 0.084 0.000 0.821 89 A CB 1.360 20.433 19.000 0.120 0.000 1.102 89 A HN 0.904 nan 8.150 nan 0.000 0.500 90 G N 0.834 109.668 108.800 0.056 0.000 2.667 90 G HA2 0.662 4.618 3.960 -0.006 0.000 0.310 90 G HA3 0.662 4.618 3.960 -0.006 0.000 0.310 90 G C -3.057 171.855 174.900 0.021 0.000 1.259 90 G CA -1.858 43.263 45.100 0.034 0.000 1.019 90 G HN 0.500 nan 8.290 nan 0.000 0.496 91 P HA 0.185 nan 4.420 nan 0.000 0.265 91 P C -0.601 176.665 177.300 -0.057 0.000 1.193 91 P CA 0.128 63.183 63.100 -0.075 0.000 0.765 91 P CB 0.482 32.136 31.700 -0.077 0.000 0.823 92 R N 0.845 121.291 120.500 -0.090 0.000 2.686 92 R HA 0.369 4.705 4.340 -0.006 0.000 0.283 92 R C 0.727 176.983 176.300 -0.073 0.000 0.978 92 R CA -0.631 55.444 56.100 -0.042 0.000 0.897 92 R CB 0.084 30.397 30.300 0.022 0.000 1.192 92 R HN 0.429 nan 8.270 nan 0.000 0.457 93 T N -0.721 113.806 114.554 -0.046 0.000 2.746 93 T HA -0.052 4.294 4.350 -0.006 0.000 0.267 93 T C 0.821 175.492 174.700 -0.047 0.000 1.039 93 T CA 0.833 62.902 62.100 -0.052 0.000 1.142 93 T CB -0.049 68.799 68.868 -0.034 0.000 0.866 93 T HN 0.436 nan 8.240 nan 0.000 0.444 94 L N 0.173 121.388 121.223 -0.014 0.000 2.545 94 L HA 0.648 4.985 4.340 -0.006 0.000 0.258 94 L C -2.507 174.388 176.870 0.043 0.000 0.942 94 L CA -0.626 54.216 54.840 0.004 0.000 0.855 94 L CB 2.648 44.703 42.059 -0.006 0.000 1.374 94 L HN 0.118 nan 8.230 nan 0.000 0.411 95 D N 3.602 124.042 120.400 0.066 0.000 2.542 95 D HA 0.494 5.131 4.640 -0.006 0.000 0.252 95 D C -1.636 174.709 176.300 0.075 0.000 1.222 95 D CA -0.041 54.012 54.000 0.088 0.000 0.895 95 D CB 1.140 42.016 40.800 0.127 0.000 1.207 95 D HN 0.528 nan 8.370 nan 0.000 0.558 96 L N 3.521 124.789 121.223 0.075 0.000 2.276 96 L HA 0.481 4.817 4.340 -0.006 0.000 0.286 96 L C -0.664 176.266 176.870 0.100 0.000 1.024 96 L CA -0.813 54.073 54.840 0.076 0.000 0.826 96 L CB 1.305 43.404 42.059 0.068 0.000 1.211 96 L HN 0.291 nan 8.230 nan 0.000 0.422 97 D N 4.104 124.566 120.400 0.104 0.000 2.308 97 D HA 0.425 5.061 4.640 -0.006 0.000 0.242 97 D C 0.013 176.399 176.300 0.143 0.000 1.059 97 D CA -0.229 53.858 54.000 0.144 0.000 0.830 97 D CB 2.584 43.456 40.800 0.120 0.000 1.161 97 D HN 0.262 nan 8.370 nan 0.000 0.494 98 I N 3.118 123.798 120.570 0.183 0.000 2.421 98 I HA 0.058 4.224 4.170 -0.006 0.000 0.291 98 I C 1.701 177.950 176.117 0.221 0.000 1.089 98 I CA -0.015 61.400 61.300 0.192 0.000 1.354 98 I CB 0.621 38.741 38.000 0.199 0.000 1.413 98 I HN 0.292 nan 8.210 nan 0.000 0.513 99 M N 5.863 125.575 119.600 0.186 0.000 2.216 99 M HA 0.146 4.622 4.480 -0.006 0.000 0.264 99 M C 0.206 176.634 176.300 0.213 0.000 1.080 99 M CA 1.422 56.831 55.300 0.182 0.000 1.153 99 M CB 0.254 32.912 32.600 0.097 0.000 1.356 99 M HN 0.408 nan 8.290 nan 0.000 0.432 100 L N -1.419 119.937 121.223 0.222 0.000 2.434 100 L HA 0.455 4.791 4.340 -0.006 0.000 0.260 100 L C -1.552 175.471 176.870 0.254 0.000 0.983 100 L CA -0.672 54.301 54.840 0.223 0.000 0.820 100 L CB 2.769 44.927 42.059 0.165 0.000 1.361 100 L HN -0.063 nan 8.230 nan 0.000 0.410 101 F N 1.741 121.744 119.950 0.087 0.000 2.646 101 F HA 0.628 5.148 4.527 -0.012 0.000 0.364 101 F C 0.770 176.591 175.800 0.034 0.000 1.137 101 F CA 0.272 58.298 58.000 0.042 0.000 1.085 101 F CB 0.987 40.009 39.000 0.038 0.000 1.331 101 F HN 0.679 nan 8.300 nan 0.000 0.472 102 G N 5.017 113.693 108.800 -0.207 0.000 2.614 102 G HA2 -0.430 3.526 3.960 -0.006 0.000 0.303 102 G HA3 -0.430 3.526 3.960 -0.006 0.000 0.303 102 G C 0.416 175.347 174.900 0.051 0.000 1.270 102 G CA 0.727 45.785 45.100 -0.071 0.000 0.988 102 G HN 0.688 nan 8.290 nan 0.000 0.551 103 N N 1.791 120.532 118.700 0.068 0.000 2.279 103 N HA 0.268 5.004 4.740 -0.006 0.000 0.226 103 N C 0.108 175.682 175.510 0.106 0.000 1.126 103 N CA 0.259 53.355 53.050 0.077 0.000 0.846 103 N CB 0.220 38.739 38.487 0.054 0.000 1.050 103 N HN 0.567 nan 8.380 nan 0.000 0.502 104 E N -0.135 120.155 120.200 0.150 0.000 2.366 104 E HA 0.196 4.542 4.350 -0.006 0.000 0.266 104 E C -0.585 176.091 176.600 0.126 0.000 1.051 104 E CA -0.190 56.299 56.400 0.147 0.000 0.884 104 E CB 1.816 31.639 29.700 0.206 0.000 1.006 104 E HN -0.124 nan 8.360 nan 0.000 0.417 105 V N 4.750 124.718 119.914 0.089 0.000 2.378 105 V HA 0.382 4.498 4.120 -0.006 0.000 0.288 105 V C -0.243 175.880 176.094 0.049 0.000 1.016 105 V CA -0.482 61.863 62.300 0.074 0.000 0.840 105 V CB 0.675 32.536 31.823 0.063 0.000 0.994 105 V HN 0.501 nan 8.190 nan 0.000 0.431 106 I N 4.858 125.454 120.570 0.044 0.000 2.499 106 I HA 0.537 4.703 4.170 -0.006 0.000 0.288 106 I C -0.569 175.555 176.117 0.013 0.000 1.048 106 I CA -0.478 60.831 61.300 0.016 0.000 1.062 106 I CB 2.215 40.211 38.000 -0.006 0.000 1.238 106 I HN 0.497 nan 8.210 nan 0.000 0.426 107 N N 4.982 123.682 118.700 0.001 0.000 2.727 107 N HA 0.249 4.985 4.740 -0.006 0.000 0.252 107 N C -0.753 174.748 175.510 -0.015 0.000 1.283 107 N CA -0.284 52.763 53.050 -0.005 0.000 0.782 107 N CB 2.021 40.507 38.487 -0.002 0.000 1.199 107 N HN 0.738 nan 8.380 nan 0.000 0.520 108 T N -2.551 111.991 114.554 -0.021 0.000 2.910 108 T HA 0.275 4.621 4.350 -0.006 0.000 0.287 108 T C 1.458 176.141 174.700 -0.029 0.000 1.050 108 T CA -0.621 61.464 62.100 -0.025 0.000 1.011 108 T CB 1.951 70.802 68.868 -0.028 0.000 1.195 108 T HN 0.160 nan 8.240 nan 0.000 0.540 109 E N 1.396 121.579 120.200 -0.028 0.000 2.097 109 E HA -0.250 4.096 4.350 -0.006 0.000 0.196 109 E C 1.687 178.269 176.600 -0.029 0.000 1.000 109 E CA 1.353 57.735 56.400 -0.030 0.000 0.804 109 E CB -0.322 29.363 29.700 -0.025 0.000 0.740 109 E HN 0.754 nan 8.360 nan 0.000 0.454 110 R N -0.235 120.249 120.500 -0.026 0.000 2.189 110 R HA 0.369 4.706 4.340 -0.006 0.000 0.203 110 R C 0.726 177.016 176.300 -0.016 0.000 1.012 110 R CA 0.118 56.205 56.100 -0.021 0.000 1.015 110 R CB 0.618 30.905 30.300 -0.023 0.000 0.938 110 R HN 0.101 nan 8.270 nan 0.000 0.472 111 L N 0.876 122.087 121.223 -0.020 0.000 2.438 111 L HA 0.350 4.686 4.340 -0.006 0.000 0.270 111 L C -1.161 175.707 176.870 -0.004 0.000 0.972 111 L CA -0.373 54.462 54.840 -0.008 0.000 0.831 111 L CB 2.791 44.834 42.059 -0.027 0.000 1.273 111 L HN -0.084 nan 8.230 nan 0.000 0.405 112 T N 3.092 117.654 114.554 0.013 0.000 2.833 112 T HA 0.572 4.918 4.350 -0.006 0.000 0.297 112 T C -0.630 174.111 174.700 0.069 0.000 1.015 112 T CA -0.338 61.776 62.100 0.023 0.000 0.963 112 T CB 1.576 70.442 68.868 -0.003 0.000 0.955 112 T HN 0.171 nan 8.240 nan 0.000 0.449 113 V N 6.028 125.990 119.914 0.081 0.000 2.638 113 V HA 0.427 4.543 4.120 -0.006 0.000 0.306 113 V C -2.418 173.752 176.094 0.126 0.000 1.052 113 V CA -2.425 59.951 62.300 0.127 0.000 0.885 113 V CB 2.102 34.007 31.823 0.136 0.000 0.999 113 V HN 0.597 nan 8.190 nan 0.000 0.424 114 P HA 0.001 nan 4.420 nan 0.000 0.267 114 P C -0.113 177.303 177.300 0.194 0.000 1.201 114 P CA 0.054 63.277 63.100 0.205 0.000 0.775 114 P CB 0.200 32.051 31.700 0.253 0.000 0.854 115 H N 3.042 122.188 119.070 0.128 0.000 3.094 115 H HA -0.135 4.418 4.556 -0.004 0.000 0.320 115 H C 0.861 176.222 175.328 0.054 0.000 1.000 115 H CA 0.485 56.601 56.048 0.112 0.000 1.413 115 H CB 0.397 30.197 29.762 0.063 0.000 1.405 115 H HN 0.515 nan 8.280 nan 0.000 0.586 116 Y N 3.100 123.184 120.300 -0.360 0.000 2.333 116 Y HA -0.103 4.442 4.550 -0.008 0.000 0.290 116 Y C 1.176 177.045 175.900 -0.050 0.000 1.144 116 Y CA 1.376 59.374 58.100 -0.170 0.000 1.228 116 Y CB -0.046 38.295 38.460 -0.199 0.000 0.985 116 Y HN 0.524 nan 8.280 nan 0.000 0.542 117 D N -0.193 119.702 120.400 -0.841 0.000 2.469 117 D HA 0.039 4.676 4.640 -0.006 0.000 0.213 117 D C 1.929 178.105 176.300 -0.207 0.000 1.135 117 D CA 0.453 54.123 54.000 -0.550 0.000 0.834 117 D CB -0.196 40.100 40.800 -0.840 0.000 1.009 117 D HN 0.510 nan 8.370 nan 0.000 0.507 118 M N -0.770 118.816 119.600 -0.023 0.000 2.213 118 M HA -0.066 4.410 4.480 -0.006 0.000 0.263 118 M C 1.269 177.451 176.300 -0.196 0.000 1.062 118 M CA 1.334 56.548 55.300 -0.143 0.000 1.105 118 M CB -0.341 32.232 32.600 -0.045 0.000 1.385 118 M HN -0.212 nan 8.290 nan 0.000 0.417 119 K N 0.693 120.987 120.400 -0.178 0.000 2.555 119 K HA 0.048 4.364 4.320 -0.006 0.000 0.193 119 K C 0.594 177.157 176.600 -0.062 0.000 1.032 119 K CA 0.453 56.616 56.287 -0.207 0.000 1.004 119 K CB -0.176 32.151 32.500 -0.288 0.000 0.804 119 K HN 0.509 nan 8.250 nan 0.000 0.496 120 N N 0.737 119.393 118.700 -0.072 0.000 2.205 120 N HA 0.044 4.780 4.740 -0.006 0.000 0.201 120 N C -0.485 175.029 175.510 0.007 0.000 1.128 120 N CA 0.180 53.236 53.050 0.011 0.000 0.867 120 N CB 0.767 39.215 38.487 -0.065 0.000 0.996 120 N HN 0.027 nan 8.380 nan 0.000 0.503 121 R N -0.115 120.279 120.500 -0.178 0.000 2.371 121 R HA 0.324 4.660 4.340 -0.006 0.000 0.312 121 R C 1.132 177.154 176.300 -0.463 0.000 0.980 121 R CA -0.374 55.446 56.100 -0.467 0.000 0.867 121 R CB 1.184 30.870 30.300 -1.023 0.000 1.163 121 R HN -0.041 nan 8.270 nan 0.000 0.492 122 G N 2.656 111.373 108.800 -0.139 0.000 2.450 122 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.220 122 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.220 122 G C 1.072 175.939 174.900 -0.055 0.000 1.130 122 G CA 0.690 45.720 45.100 -0.117 0.000 0.760 122 G HN 0.669 nan 8.290 nan 0.000 0.557 123 F N -0.648 119.315 119.950 0.022 0.000 2.604 123 F HA 0.340 4.861 4.527 -0.010 0.000 0.298 123 F C 2.238 178.006 175.800 -0.054 0.000 1.131 123 F CA 0.422 58.417 58.000 -0.008 0.000 1.457 123 F CB -0.233 38.761 39.000 -0.011 0.000 1.095 123 F HN 0.091 nan 8.300 nan 0.000 0.574 124 M N -0.111 119.294 119.600 -0.325 0.000 2.557 124 M HA 0.129 4.605 4.480 -0.006 0.000 0.262 124 M C 2.100 178.277 176.300 -0.205 0.000 1.168 124 M CA 0.848 56.017 55.300 -0.218 0.000 1.194 124 M CB -0.216 32.173 32.600 -0.350 0.000 1.311 124 M HN 0.192 nan 8.290 nan 0.000 0.489 125 L N -1.405 119.607 121.223 -0.352 0.000 2.072 125 L HA -0.138 4.199 4.340 -0.006 0.000 0.205 125 L C 2.128 178.803 176.870 -0.325 0.000 1.079 125 L CA 1.457 56.044 54.840 -0.422 0.000 0.752 125 L CB -0.481 41.102 42.059 -0.793 0.000 0.906 125 L HN 0.421 nan 8.230 nan 0.000 0.436 126 W N 0.582 121.732 121.300 -0.250 0.000 2.379 126 W HA -0.096 4.557 4.660 -0.011 0.000 0.307 126 W C -0.286 176.171 176.519 -0.103 0.000 1.200 126 W CA 0.378 57.618 57.345 -0.175 0.000 1.297 126 W CB -1.469 27.819 29.460 -0.287 0.000 1.140 126 W HN 0.097 nan 8.180 nan 0.000 0.507 127 P HA -0.190 nan 4.420 nan 0.000 0.217 127 P C 1.665 179.051 177.300 0.143 0.000 1.150 127 P CA 1.217 64.425 63.100 0.180 0.000 0.832 127 P CB -0.226 31.605 31.700 0.219 0.000 0.787 128 L N -1.272 119.985 121.223 0.056 0.000 2.046 128 L HA -0.113 4.223 4.340 -0.006 0.000 0.208 128 L C 2.185 179.055 176.870 -0.001 0.000 1.077 128 L CA 1.774 56.597 54.840 -0.028 0.000 0.747 128 L CB -1.502 40.473 42.059 -0.140 0.000 0.896 128 L HN -0.138 nan 8.230 nan 0.000 0.432 129 F N 0.519 120.412 119.950 -0.095 0.000 2.216 129 F HA -0.175 4.347 4.527 -0.008 0.000 0.300 129 F C 2.449 178.276 175.800 0.044 0.000 1.085 129 F CA 1.797 59.767 58.000 -0.050 0.000 1.326 129 F CB -0.281 38.686 39.000 -0.056 0.000 1.027 129 F HN 0.366 nan 8.300 nan 0.000 0.497 130 E N 0.583 120.804 120.200 0.034 0.000 2.110 130 E HA -0.207 4.139 4.350 -0.006 0.000 0.193 130 E C 2.121 178.683 176.600 -0.063 0.000 0.988 130 E CA 1.820 58.207 56.400 -0.022 0.000 0.804 130 E CB -0.304 29.489 29.700 0.156 0.000 0.745 130 E HN 0.666 nan 8.360 nan 0.000 0.458 131 I N -3.340 117.221 120.570 -0.014 0.000 3.645 131 I HA 0.319 4.485 4.170 -0.006 0.000 0.300 131 I C 0.841 176.947 176.117 -0.018 0.000 1.260 131 I CA 0.218 61.524 61.300 0.010 0.000 1.365 131 I CB 0.775 38.828 38.000 0.090 0.000 1.077 131 I HN -0.002 nan 8.210 nan 0.000 0.439 132 A N 2.366 125.129 122.820 -0.096 0.000 3.410 132 A HA 0.506 4.822 4.320 -0.006 0.000 0.276 132 A C -1.980 175.516 177.584 -0.147 0.000 0.995 132 A CA -0.756 51.208 52.037 -0.122 0.000 0.934 132 A CB -0.186 18.650 19.000 -0.274 0.000 1.191 132 A HN 0.101 nan 8.150 nan 0.000 0.511 133 P HA -0.094 nan 4.420 nan 0.000 0.223 133 P C 0.437 177.759 177.300 0.035 0.000 1.151 133 P CA 1.154 64.075 63.100 -0.298 0.000 0.787 133 P CB 0.410 31.822 31.700 -0.480 0.000 0.788 134 E N -0.352 119.842 120.200 -0.010 0.000 2.444 134 E HA 0.118 4.464 4.350 -0.006 0.000 0.191 134 E C 0.798 177.392 176.600 -0.011 0.000 1.041 134 E CA -0.637 55.774 56.400 0.018 0.000 0.883 134 E CB -0.362 29.339 29.700 0.002 0.000 1.024 134 E HN 0.329 nan 8.360 nan 0.000 0.470 135 L N 1.464 122.651 121.223 -0.059 0.000 2.525 135 L HA 0.003 4.339 4.340 -0.006 0.000 0.278 135 L C -0.453 176.340 176.870 -0.128 0.000 1.218 135 L CA 0.014 54.760 54.840 -0.158 0.000 0.878 135 L CB 0.571 42.421 42.059 -0.349 0.000 1.127 135 L HN -0.236 nan 8.230 nan 0.000 0.492 136 V N 5.330 125.171 119.914 -0.122 0.000 2.540 136 V HA 0.346 4.463 4.120 -0.006 0.000 0.302 136 V C -0.086 175.958 176.094 -0.083 0.000 1.035 136 V CA -0.587 61.692 62.300 -0.035 0.000 0.873 136 V CB 1.471 33.303 31.823 0.016 0.000 0.992 136 V HN 0.507 nan 8.190 nan 0.000 0.428 137 F N 4.810 124.743 119.950 -0.029 0.000 2.403 137 F HA 0.297 4.821 4.527 -0.006 0.000 0.320 137 F C -1.017 174.784 175.800 0.002 0.000 1.176 137 F CA -1.343 56.645 58.000 -0.019 0.000 1.206 137 F CB 0.418 39.400 39.000 -0.031 0.000 1.235 137 F HN 0.359 nan 8.300 nan 0.000 0.565 138 P HA -0.190 nan 4.420 nan 0.000 0.217 138 P C 0.640 178.006 177.300 0.110 0.000 1.148 138 P CA 1.570 64.749 63.100 0.132 0.000 0.828 138 P CB -0.044 31.733 31.700 0.129 0.000 0.783 139 D N -2.041 118.432 120.400 0.122 0.000 2.336 139 D HA 0.077 4.713 4.640 -0.006 0.000 0.229 139 D C 1.377 177.713 176.300 0.059 0.000 1.061 139 D CA 0.586 54.625 54.000 0.065 0.000 0.875 139 D CB -0.906 39.910 40.800 0.027 0.000 0.904 139 D HN 0.230 nan 8.370 nan 0.000 0.525 140 G N -0.078 108.775 108.800 0.088 0.000 2.175 140 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.244 140 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.244 140 G C -0.084 174.861 174.900 0.075 0.000 0.982 140 G CA -0.063 45.078 45.100 0.068 0.000 0.641 140 G HN 0.448 nan 8.290 nan 0.000 0.527 141 E N 0.137 120.395 120.200 0.096 0.000 2.338 141 E HA 0.480 4.826 4.350 -0.006 0.000 0.272 141 E C 0.430 177.138 176.600 0.180 0.000 1.029 141 E CA -0.286 56.162 56.400 0.081 0.000 0.872 141 E CB 0.937 30.625 29.700 -0.019 0.000 1.015 141 E HN 0.380 nan 8.360 nan 0.000 0.417 142 M N 3.351 123.018 119.600 0.111 0.000 2.216 142 M HA 0.001 4.477 4.480 -0.006 0.000 0.356 142 M C 0.886 177.267 176.300 0.136 0.000 1.205 142 M CA -0.316 55.051 55.300 0.112 0.000 1.122 142 M CB 0.810 33.444 32.600 0.057 0.000 1.571 142 M HN 0.560 nan 8.290 nan 0.000 0.464 143 L N 4.245 125.556 121.223 0.146 0.000 2.043 143 L HA -0.188 4.148 4.340 -0.006 0.000 0.212 143 L C 2.236 179.038 176.870 -0.115 0.000 1.075 143 L CA 2.135 57.036 54.840 0.102 0.000 0.752 143 L CB -0.665 41.401 42.059 0.013 0.000 0.891 143 L HN 0.837 nan 8.230 nan 0.000 0.432 144 R N -1.261 119.198 120.500 -0.068 0.000 2.105 144 R HA -0.224 4.112 4.340 -0.006 0.000 0.239 144 R C 2.291 178.544 176.300 -0.079 0.000 1.135 144 R CA 1.743 57.735 56.100 -0.180 0.000 0.967 144 R CB -0.110 30.219 30.300 0.048 0.000 0.861 144 R HN 0.437 nan 8.270 nan 0.000 0.442 145 Q N 0.387 120.167 119.800 -0.033 0.000 2.046 145 Q HA -0.064 4.272 4.340 -0.006 0.000 0.200 145 Q C 2.018 177.996 176.000 -0.036 0.000 0.975 145 Q CA 1.731 57.526 55.803 -0.012 0.000 0.836 145 Q CB -0.098 28.638 28.738 -0.004 0.000 0.896 145 Q HN 0.382 nan 8.270 nan 0.000 0.428 146 I N -0.081 120.437 120.570 -0.087 0.000 2.194 146 I HA -0.309 3.857 4.170 -0.006 0.000 0.246 146 I C 1.799 177.822 176.117 -0.156 0.000 1.093 146 I CA 1.111 62.338 61.300 -0.122 0.000 1.355 146 I CB -0.214 37.668 38.000 -0.196 0.000 1.046 146 I HN 0.215 nan 8.210 nan 0.000 0.413 147 L N -0.779 120.212 121.223 -0.386 0.000 2.291 147 L HA -0.179 4.157 4.340 -0.006 0.000 0.214 147 L C 2.064 178.718 176.870 -0.360 0.000 1.120 147 L CA 1.116 55.572 54.840 -0.640 0.000 0.799 147 L CB -0.412 40.896 42.059 -1.253 0.000 0.925 147 L HN 0.306 nan 8.230 nan 0.000 0.446 148 H N -2.246 116.749 119.070 -0.125 0.000 2.615 148 H HA -0.016 4.536 4.556 -0.006 0.000 0.275 148 H C 2.250 177.581 175.328 0.004 0.000 0.981 148 H CA 1.184 57.217 56.048 -0.025 0.000 1.252 148 H CB 0.313 30.050 29.762 -0.042 0.000 1.447 148 H HN 0.210 nan 8.280 nan 0.000 0.498 149 T N -1.429 113.181 114.554 0.093 0.000 3.035 149 T HA -0.002 4.344 4.350 -0.006 0.000 0.268 149 T C 1.563 176.272 174.700 0.014 0.000 1.109 149 T CA 0.696 62.824 62.100 0.047 0.000 1.119 149 T CB 0.161 69.040 68.868 0.018 0.000 0.900 149 T HN 0.152 nan 8.240 nan 0.000 0.503 150 R N 0.414 120.923 120.500 0.015 0.000 2.662 150 R HA 0.589 4.925 4.340 -0.006 0.000 0.396 150 R C 0.711 176.916 176.300 -0.159 0.000 1.096 150 R CA 0.226 56.272 56.100 -0.090 0.000 1.081 150 R CB 0.251 30.447 30.300 -0.172 0.000 1.382 150 R HN 0.384 nan 8.270 nan 0.000 0.580 151 A N 0.947 123.750 122.820 -0.028 0.000 2.550 151 A HA -0.241 4.076 4.320 -0.006 0.000 0.298 151 A C -0.070 177.503 177.584 -0.018 0.000 1.485 151 A CA 0.599 52.636 52.037 0.000 0.000 0.780 151 A CB -2.153 16.837 19.000 -0.017 0.000 1.045 151 A HN 0.393 nan 8.150 nan 0.000 0.423 152 F N 1.109 121.042 119.950 -0.028 0.000 2.623 152 F HA 0.060 4.584 4.527 -0.005 0.000 0.383 152 F C 1.223 177.159 175.800 0.227 0.000 1.077 152 F CA 1.071 59.106 58.000 0.058 0.000 1.268 152 F CB 0.401 39.362 39.000 -0.066 0.000 1.053 152 F HN 0.418 nan 8.300 nan 0.000 0.571 153 D N 3.971 124.578 120.400 0.346 0.000 2.283 153 D HA 0.113 4.749 4.640 -0.006 0.000 0.248 153 D C 0.100 176.521 176.300 0.201 0.000 1.072 153 D CA -0.530 53.604 54.000 0.223 0.000 0.929 153 D CB 0.978 41.846 40.800 0.114 0.000 1.182 153 D HN 0.221 nan 8.370 nan 0.000 0.433 154 K N 1.107 121.461 120.400 -0.078 0.000 2.258 154 K HA 0.282 4.598 4.320 -0.006 0.000 0.264 154 K C 0.257 176.738 176.600 -0.199 0.000 1.007 154 K CA -0.238 55.799 56.287 -0.416 0.000 0.941 154 K CB 0.710 32.985 32.500 -0.376 0.000 0.966 154 K HN 0.324 nan 8.250 nan 0.000 0.480 155 L N 1.791 122.862 121.223 -0.254 0.000 2.416 155 L HA 0.283 4.619 4.340 -0.006 0.000 0.262 155 L C 0.584 177.527 176.870 0.122 0.000 1.093 155 L CA -0.923 53.914 54.840 -0.005 0.000 0.801 155 L CB 0.561 42.605 42.059 -0.026 0.000 1.191 155 L HN 0.411 nan 8.230 nan 0.000 0.459 156 N N 1.335 120.154 118.700 0.200 0.000 2.456 156 N HA 0.211 4.947 4.740 -0.006 0.000 0.288 156 N C -0.671 174.999 175.510 0.267 0.000 1.059 156 N CA -0.654 52.502 53.050 0.177 0.000 0.946 156 N CB 1.415 39.965 38.487 0.106 0.000 1.150 156 N HN 0.337 nan 8.380 nan 0.000 0.479 157 K N 0.944 121.426 120.400 0.138 0.000 2.382 157 K HA 0.026 4.343 4.320 -0.006 0.000 0.275 157 K C 0.806 177.480 176.600 0.123 0.000 1.009 157 K CA -0.295 56.009 56.287 0.028 0.000 0.970 157 K CB 1.146 33.617 32.500 -0.047 0.000 0.934 157 K HN 0.541 nan 8.250 nan 0.000 0.479 158 W N 0.000 121.301 121.300 0.001 0.000 2.388 158 W HA 0.000 4.678 4.660 0.031 0.000 0.303 158 W CA 0.000 57.377 57.345 0.053 0.000 1.226 158 W CB 0.000 29.527 29.460 0.112 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535