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 3izr_1_V DATA FIRST_RESID 1 DATA SEQUENCE MVKYSREANN PTKSSKAMGR DLRVHFKNTR ETAFAIRKLP LGKAKRYLED DATA SEQUENCE VIAHKQAIPF RRYCGGVGRT AQAKSRHSNG QGRWPAKSAR FILDLLKNAE DATA SEQUENCE SNAEVKGLDV DTLYVSHIQV NQAQKQRRRT YRAHGRINPY MSSPCHIELI DATA SEQUENCE LSEKEEPVKK EPESQIAARK A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.968 176.300 -0.553 0.000 1.140 1 M CA 0.000 54.627 55.300 -1.122 0.000 0.988 1 M CB 0.000 32.161 32.600 -0.731 0.000 1.302 2 V N 1.481 121.176 119.914 -0.366 0.000 3.087 2 V HA 0.501 4.622 4.120 0.000 0.000 0.312 2 V C -1.245 174.958 176.094 0.183 0.000 1.482 2 V CA -0.741 61.572 62.300 0.022 0.000 1.015 2 V CB 2.119 34.008 31.823 0.110 0.000 1.055 2 V HN 0.931 nan 8.190 nan 0.000 0.478 3 K N 1.717 122.207 120.400 0.150 0.000 2.320 3 K HA 0.013 4.333 4.320 0.000 0.000 0.273 3 K C -1.397 175.300 176.600 0.161 0.000 1.146 3 K CA 0.242 56.612 56.287 0.137 0.000 1.144 3 K CB -0.438 32.102 32.500 0.067 0.000 0.878 3 K HN 0.496 nan 8.250 nan 0.000 0.458 4 Y N 1.587 121.872 120.300 -0.026 0.000 2.354 4 Y HA 0.165 4.715 4.550 0.000 0.000 0.322 4 Y C 0.704 176.592 175.900 -0.019 0.000 1.253 4 Y CA -0.585 57.503 58.100 -0.019 0.000 1.272 4 Y CB 1.571 40.025 38.460 -0.010 0.000 1.255 4 Y HN 0.585 nan 8.280 nan 0.000 0.500 5 S N 1.603 116.327 115.700 -1.628 0.000 2.841 5 S HA 0.399 4.869 4.470 0.000 0.000 0.274 5 S C -0.247 173.972 174.600 -0.636 0.000 1.044 5 S CA -1.013 56.630 58.200 -0.929 0.000 0.952 5 S CB 0.416 63.256 63.200 -0.601 0.000 1.331 5 S HN 0.460 nan 8.310 nan 0.000 0.610 6 R N 2.227 122.620 120.500 -0.177 0.000 2.488 6 R HA 0.027 4.367 4.340 0.000 0.000 0.306 6 R C 0.648 176.936 176.300 -0.021 0.000 1.271 6 R CA 0.233 56.306 56.100 -0.045 0.000 1.022 6 R CB -0.278 30.026 30.300 0.006 0.000 1.054 6 R HN 0.702 nan 8.270 nan 0.000 0.500 7 E N 4.796 125.117 120.200 0.202 0.000 2.022 7 E HA -0.015 4.335 4.350 0.000 0.000 0.190 7 E C -0.152 176.400 176.600 -0.079 0.000 0.973 7 E CA 1.183 57.700 56.400 0.195 0.000 0.816 7 E CB -0.394 29.381 29.700 0.125 0.000 0.781 7 E HN 0.535 nan 8.360 nan 0.000 0.456 8 A N 0.880 123.671 122.820 -0.049 0.000 1.426 8 A HA -0.080 4.240 4.320 0.000 0.000 0.176 8 A C 0.165 177.702 177.584 -0.079 0.000 1.222 8 A CA 1.359 53.359 52.037 -0.062 0.000 0.603 8 A CB -2.038 16.917 19.000 -0.075 0.000 1.101 8 A HN 0.740 nan 8.150 nan 0.000 0.155 9 N N 0.522 119.184 118.700 -0.063 0.000 3.274 9 N HA 0.284 5.024 4.740 0.000 0.000 0.370 9 N C -1.319 174.155 175.510 -0.059 0.000 1.316 9 N CA 0.198 53.206 53.050 -0.070 0.000 0.854 9 N CB 0.236 38.668 38.487 -0.092 0.000 2.158 9 N HN 0.876 nan 8.380 nan 0.000 0.399 10 N N -0.554 118.107 118.700 -0.065 0.000 2.262 10 N HA 0.503 5.243 4.740 0.000 0.000 0.295 10 N C -2.287 173.184 175.510 -0.066 0.000 1.161 10 N CA -1.741 51.274 53.050 -0.057 0.000 0.767 10 N CB 2.315 40.773 38.487 -0.049 0.000 1.499 10 N HN 0.221 nan 8.380 nan 0.000 0.476 11 P HA -0.074 nan 4.420 nan 0.000 0.217 11 P C 1.237 178.506 177.300 -0.052 0.000 1.150 11 P CA 1.378 64.443 63.100 -0.058 0.000 0.832 11 P CB 0.261 31.931 31.700 -0.049 0.000 0.787 12 T N -1.172 113.355 114.554 -0.045 0.000 2.777 12 T HA -0.093 4.257 4.350 0.000 0.000 0.266 12 T C 1.654 176.325 174.700 -0.048 0.000 1.040 12 T CA 1.416 63.491 62.100 -0.041 0.000 1.141 12 T CB -0.408 68.440 68.868 -0.034 0.000 0.868 12 T HN 0.029 nan 8.240 nan 0.000 0.444 13 K N 0.332 120.698 120.400 -0.056 0.000 2.228 13 K HA 0.173 4.494 4.320 0.000 0.000 0.202 13 K C 0.673 177.224 176.600 -0.081 0.000 1.051 13 K CA 0.350 56.597 56.287 -0.067 0.000 0.960 13 K CB 0.244 32.701 32.500 -0.072 0.000 0.743 13 K HN 0.140 nan 8.250 nan 0.000 0.458 14 S N -0.926 114.725 115.700 -0.081 0.000 2.667 14 S HA 0.427 4.897 4.470 0.000 0.000 0.292 14 S C -1.092 173.461 174.600 -0.079 0.000 1.126 14 S CA -0.868 57.277 58.200 -0.091 0.000 0.881 14 S CB 2.185 65.323 63.200 -0.103 0.000 1.132 14 S HN 0.050 nan 8.310 nan 0.000 0.492 15 S N 0.141 115.795 115.700 -0.076 0.000 2.599 15 S HA 0.762 5.233 4.470 0.000 0.000 0.294 15 S C -1.686 172.874 174.600 -0.067 0.000 1.094 15 S CA -0.703 57.459 58.200 -0.063 0.000 0.931 15 S CB 0.882 64.056 63.200 -0.044 0.000 1.093 15 S HN 0.570 nan 8.310 nan 0.000 0.488 16 K N 0.823 121.184 120.400 -0.066 0.000 2.469 16 K HA 0.849 5.170 4.320 0.000 0.000 0.254 16 K C -1.414 175.164 176.600 -0.036 0.000 0.939 16 K CA -0.742 55.498 56.287 -0.079 0.000 0.812 16 K CB 2.153 34.558 32.500 -0.158 0.000 1.301 16 K HN 0.728 nan 8.250 nan 0.000 0.433 17 A N 1.954 124.774 122.820 -0.000 0.000 2.606 17 A HA 0.842 5.162 4.320 0.000 0.000 0.293 17 A C -1.719 175.915 177.584 0.083 0.000 1.082 17 A CA -0.675 51.383 52.037 0.036 0.000 0.685 17 A CB 1.809 20.836 19.000 0.046 0.000 1.284 17 A HN 0.687 nan 8.150 nan 0.000 0.408 18 M N 0.780 120.443 119.600 0.105 0.000 2.520 18 M HA 0.620 5.100 4.480 0.000 0.000 0.280 18 M C -0.560 175.834 176.300 0.157 0.000 1.232 18 M CA -0.327 55.068 55.300 0.159 0.000 0.892 18 M CB 2.323 35.041 32.600 0.196 0.000 1.728 18 M HN 1.164 nan 8.290 nan 0.000 0.475 19 G N 2.339 111.251 108.800 0.185 0.000 2.420 19 G HA2 0.783 4.743 3.960 0.000 0.000 0.331 19 G HA3 0.783 4.743 3.960 0.000 0.000 0.331 19 G C -1.566 173.433 174.900 0.165 0.000 1.168 19 G CA -0.616 44.583 45.100 0.165 0.000 0.936 19 G HN 0.697 nan 8.290 nan 0.000 0.479 20 R N 1.508 122.059 120.500 0.085 0.000 2.561 20 R HA 0.313 4.653 4.340 0.000 0.000 0.297 20 R C -0.969 175.193 176.300 -0.229 0.000 0.969 20 R CA -0.804 55.260 56.100 -0.060 0.000 0.879 20 R CB 1.787 32.188 30.300 0.169 0.000 1.178 20 R HN 0.573 nan 8.270 nan 0.000 0.445 21 D N 2.157 122.184 120.400 -0.621 0.000 2.686 21 D HA -0.177 4.463 4.640 0.000 0.000 0.235 21 D C -0.015 176.183 176.300 -0.170 0.000 1.160 21 D CA 1.045 54.832 54.000 -0.356 0.000 0.645 21 D CB -0.875 39.819 40.800 -0.177 0.000 1.039 21 D HN 0.415 nan 8.370 nan 0.000 0.423 22 L N -1.872 119.260 121.223 -0.150 0.000 2.371 22 L HA 0.439 4.779 4.340 0.000 0.000 0.272 22 L C 0.800 177.564 176.870 -0.176 0.000 1.124 22 L CA -0.794 53.977 54.840 -0.115 0.000 0.816 22 L CB 0.944 42.904 42.059 -0.166 0.000 1.129 22 L HN -0.015 nan 8.230 nan 0.000 0.448 23 R N 3.317 123.714 120.500 -0.171 0.000 2.205 23 R HA 0.726 5.067 4.340 0.000 0.000 0.342 23 R C -1.344 174.830 176.300 -0.211 0.000 1.058 23 R CA -0.635 55.379 56.100 -0.144 0.000 0.904 23 R CB 1.084 31.335 30.300 -0.082 0.000 1.089 23 R HN 0.572 nan 8.270 nan 0.000 0.471 24 V N 2.182 121.998 119.914 -0.163 0.000 3.232 24 V HA 0.163 4.284 4.120 0.000 0.000 0.303 24 V C -0.853 175.253 176.094 0.020 0.000 1.311 24 V CA -1.186 61.034 62.300 -0.134 0.000 1.061 24 V CB 2.455 34.113 31.823 -0.274 0.000 1.085 24 V HN 0.815 nan 8.190 nan 0.000 0.447 25 H N 1.589 120.602 119.070 -0.095 0.000 3.004 25 H HA 0.118 4.675 4.556 0.000 0.000 0.316 25 H C 0.380 175.666 175.328 -0.069 0.000 1.014 25 H CA 0.419 56.417 56.048 -0.084 0.000 1.454 25 H CB 0.288 29.984 29.762 -0.110 0.000 1.472 25 H HN 0.574 nan 8.280 nan 0.000 0.571 26 F N 3.533 123.443 119.950 -0.066 0.000 2.146 26 F HA -0.103 4.424 4.527 0.000 0.000 0.298 26 F C 1.533 177.222 175.800 -0.185 0.000 1.096 26 F CA 1.429 59.363 58.000 -0.110 0.000 1.275 26 F CB -0.015 38.924 39.000 -0.101 0.000 1.008 26 F HN 0.385 nan 8.300 nan 0.000 0.480 27 K N 0.061 120.042 120.400 -0.698 0.000 2.057 27 K HA -0.145 4.175 4.320 0.000 0.000 0.206 27 K C 1.671 177.815 176.600 -0.760 0.000 1.050 27 K CA 1.553 57.114 56.287 -1.208 0.000 0.935 27 K CB -0.360 31.127 32.500 -1.687 0.000 0.715 27 K HN 0.250 nan 8.250 nan 0.000 0.439 28 N N 0.359 118.751 118.700 -0.514 0.000 2.142 28 N HA -0.126 4.615 4.740 0.000 0.000 0.186 28 N C 1.761 177.146 175.510 -0.208 0.000 1.023 28 N CA 1.314 54.113 53.050 -0.419 0.000 0.852 28 N CB -0.721 37.468 38.487 -0.496 0.000 0.998 28 N HN 0.049 nan 8.380 nan 0.000 0.424 29 T N 0.374 114.828 114.554 -0.166 0.000 2.915 29 T HA -0.043 4.307 4.350 0.000 0.000 0.269 29 T C 0.818 175.505 174.700 -0.021 0.000 1.071 29 T CA 0.499 62.569 62.100 -0.050 0.000 1.132 29 T CB 0.026 68.895 68.868 0.002 0.000 0.878 29 T HN 0.017 nan 8.240 nan 0.000 0.479 30 R N 0.996 121.425 120.500 -0.119 0.000 2.308 30 R HA 0.188 4.528 4.340 0.000 0.000 0.305 30 R C 0.103 176.405 176.300 0.004 0.000 1.053 30 R CA 0.363 56.436 56.100 -0.046 0.000 0.957 30 R CB 0.531 30.743 30.300 -0.147 0.000 1.022 30 R HN 0.225 nan 8.270 nan 0.000 0.461 31 E N 1.293 121.542 120.200 0.083 0.000 3.594 31 E HA -0.137 4.213 4.350 0.000 0.000 0.145 31 E C 1.223 177.941 176.600 0.197 0.000 0.644 31 E CA 1.501 57.975 56.400 0.123 0.000 2.943 31 E CB -1.247 28.465 29.700 0.020 0.000 1.292 31 E HN 0.691 nan 8.360 nan 0.000 0.749 32 T N 1.656 116.299 114.554 0.148 0.000 2.746 32 T HA -0.027 4.323 4.350 0.000 0.000 0.267 32 T C 1.838 176.624 174.700 0.144 0.000 1.039 32 T CA 2.344 64.542 62.100 0.164 0.000 1.142 32 T CB -0.307 68.641 68.868 0.133 0.000 0.866 32 T HN 0.421 nan 8.240 nan 0.000 0.444 33 A N 0.969 123.861 122.820 0.120 0.000 1.877 33 A HA -0.009 4.311 4.320 0.000 0.000 0.216 33 A C 2.023 179.664 177.584 0.095 0.000 1.186 33 A CA 1.238 53.332 52.037 0.095 0.000 0.620 33 A CB -1.038 18.013 19.000 0.086 0.000 0.822 33 A HN 0.439 nan 8.150 nan 0.000 0.443 34 F N 0.773 120.733 119.950 0.016 0.000 2.126 34 F HA -0.122 4.406 4.527 0.000 0.000 0.299 34 F C 2.578 178.382 175.800 0.006 0.000 1.096 34 F CA 1.237 59.240 58.000 0.005 0.000 1.255 34 F CB -0.302 38.692 39.000 -0.009 0.000 0.997 34 F HN 0.256 nan 8.300 nan 0.000 0.479 35 A N 0.383 123.314 122.820 0.185 0.000 1.873 35 A HA 0.049 4.369 4.320 0.000 0.000 0.215 35 A C 0.933 178.456 177.584 -0.103 0.000 1.186 35 A CA 1.460 53.547 52.037 0.084 0.000 0.616 35 A CB -0.982 18.133 19.000 0.193 0.000 0.823 35 A HN 0.424 nan 8.150 nan 0.000 0.442 36 I N -4.724 115.802 120.570 -0.073 0.000 2.468 36 I HA 0.805 4.975 4.170 0.000 0.000 0.284 36 I C -0.519 175.570 176.117 -0.046 0.000 1.038 36 I CA -1.143 60.076 61.300 -0.136 0.000 1.083 36 I CB 1.735 39.626 38.000 -0.182 0.000 1.223 36 I HN 0.163 nan 8.210 nan 0.000 0.443 37 R N 4.310 124.784 120.500 -0.043 0.000 0.952 37 R HA -0.103 4.237 4.340 0.000 0.000 0.431 37 R C -0.662 175.585 176.300 -0.087 0.000 1.355 37 R CA 0.548 56.582 56.100 -0.109 0.000 0.980 37 R CB -0.119 30.020 30.300 -0.268 0.000 3.071 37 R HN 1.036 nan 8.270 nan 0.000 0.517 38 K N 3.325 123.694 120.400 -0.052 0.000 2.320 38 K HA -0.064 4.256 4.320 0.000 0.000 0.239 38 K C -0.331 176.134 176.600 -0.224 0.000 1.260 38 K CA 1.046 57.252 56.287 -0.136 0.000 1.242 38 K CB -0.354 31.788 32.500 -0.597 0.000 0.718 38 K HN 0.396 nan 8.250 nan 0.000 0.537 39 L N 2.127 123.440 121.223 0.150 0.000 2.866 39 L HA 0.377 4.717 4.340 0.000 0.000 0.262 39 L C -2.494 174.507 176.870 0.220 0.000 0.986 39 L CA -2.523 52.346 54.840 0.047 0.000 0.925 39 L CB 2.358 44.375 42.059 -0.070 0.000 1.484 39 L HN 0.395 nan 8.230 nan 0.000 0.414 40 P HA 0.080 nan 4.420 nan 0.000 0.272 40 P C 0.576 177.929 177.300 0.088 0.000 1.248 40 P CA -0.096 63.080 63.100 0.127 0.000 0.799 40 P CB 0.874 32.618 31.700 0.074 0.000 0.997 41 L N -0.049 121.215 121.223 0.068 0.000 2.084 41 L HA -0.007 4.334 4.340 0.000 0.000 0.202 41 L C 2.769 179.670 176.870 0.052 0.000 1.074 41 L CA 2.003 56.876 54.840 0.054 0.000 0.757 41 L CB -1.428 40.656 42.059 0.041 0.000 0.918 41 L HN 0.486 nan 8.230 nan 0.000 0.444 42 G N 0.016 108.844 108.800 0.046 0.000 2.418 42 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 42 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 42 G C 1.665 176.597 174.900 0.052 0.000 1.158 42 G CA 0.790 45.916 45.100 0.044 0.000 0.771 42 G HN 0.239 nan 8.290 nan 0.000 0.545 43 K N 0.535 120.965 120.400 0.050 0.000 2.148 43 K HA 0.116 4.436 4.320 0.000 0.000 0.204 43 K C 2.727 179.378 176.600 0.084 0.000 1.050 43 K CA 1.149 57.471 56.287 0.057 0.000 0.942 43 K CB -0.266 32.253 32.500 0.032 0.000 0.724 43 K HN 0.201 nan 8.250 nan 0.000 0.446 44 A N 1.439 124.297 122.820 0.064 0.000 1.902 44 A HA -0.197 4.123 4.320 0.000 0.000 0.217 44 A C 2.024 179.692 177.584 0.141 0.000 1.181 44 A CA 1.762 53.850 52.037 0.085 0.000 0.623 44 A CB -0.462 18.576 19.000 0.063 0.000 0.818 44 A HN 0.371 nan 8.150 nan 0.000 0.443 45 K N -0.906 119.554 120.400 0.101 0.000 2.026 45 K HA -0.173 4.147 4.320 0.000 0.000 0.208 45 K C 2.256 178.915 176.600 0.097 0.000 1.048 45 K CA 1.213 57.555 56.287 0.091 0.000 0.929 45 K CB -0.113 32.424 32.500 0.061 0.000 0.713 45 K HN 0.198 nan 8.250 nan 0.000 0.439 46 R N -0.260 120.298 120.500 0.097 0.000 2.081 46 R HA -0.162 4.178 4.340 0.000 0.000 0.235 46 R C 2.196 178.562 176.300 0.109 0.000 1.131 46 R CA 1.439 57.589 56.100 0.083 0.000 0.960 46 R CB -0.970 29.374 30.300 0.072 0.000 0.856 46 R HN 0.414 nan 8.270 nan 0.000 0.436 47 Y N 1.243 121.551 120.300 0.013 0.000 2.145 47 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 47 Y C 2.274 178.192 175.900 0.030 0.000 1.145 47 Y CA 1.635 59.744 58.100 0.016 0.000 1.148 47 Y CB -0.276 38.198 38.460 0.022 0.000 0.981 47 Y HN -0.076 nan 8.280 nan 0.000 0.507 48 L N -0.179 121.171 121.223 0.213 0.000 2.056 48 L HA -0.214 4.126 4.340 0.000 0.000 0.207 48 L C 2.353 179.254 176.870 0.052 0.000 1.078 48 L CA 1.667 56.584 54.840 0.129 0.000 0.749 48 L CB -0.549 41.608 42.059 0.163 0.000 0.901 48 L HN 0.231 nan 8.230 nan 0.000 0.433 49 E N 0.055 120.281 120.200 0.044 0.000 2.085 49 E HA -0.248 4.102 4.350 0.000 0.000 0.194 49 E C 1.730 178.314 176.600 -0.027 0.000 0.994 49 E CA 1.504 57.914 56.400 0.016 0.000 0.801 49 E CB -0.052 29.659 29.700 0.017 0.000 0.743 49 E HN 0.454 nan 8.360 nan 0.000 0.453 50 D N -0.142 120.221 120.400 -0.062 0.000 2.123 50 D HA -0.142 4.498 4.640 0.000 0.000 0.196 50 D C 1.906 178.110 176.300 -0.160 0.000 0.992 50 D CA 0.672 54.591 54.000 -0.135 0.000 0.833 50 D CB -0.114 40.575 40.800 -0.185 0.000 0.954 50 D HN -0.025 nan 8.370 nan 0.000 0.455 51 V N 0.647 120.483 119.914 -0.130 0.000 2.287 51 V HA -0.242 3.879 4.120 0.000 0.000 0.248 51 V C 2.337 178.452 176.094 0.035 0.000 1.053 51 V CA 1.326 63.593 62.300 -0.056 0.000 1.027 51 V CB -0.358 31.477 31.823 0.022 0.000 0.646 51 V HN 0.249 nan 8.190 nan 0.000 0.447 52 I N 0.299 120.900 120.570 0.051 0.000 2.226 52 I HA -0.215 3.955 4.170 0.000 0.000 0.245 52 I C 2.592 178.737 176.117 0.046 0.000 1.100 52 I CA 1.471 62.823 61.300 0.086 0.000 1.374 52 I CB -0.595 37.447 38.000 0.071 0.000 1.057 52 I HN 0.285 nan 8.210 nan 0.000 0.413 53 A N -0.855 121.950 122.820 -0.025 0.000 2.015 53 A HA -0.264 4.057 4.320 0.000 0.000 0.219 53 A C 1.447 178.942 177.584 -0.147 0.000 1.163 53 A CA 1.647 53.642 52.037 -0.071 0.000 0.646 53 A CB -0.700 18.239 19.000 -0.102 0.000 0.806 53 A HN 0.760 nan 8.150 nan 0.000 0.448 54 H N -2.635 116.227 119.070 -0.347 0.000 3.049 54 H HA -0.147 4.410 4.556 0.000 0.000 0.250 54 H C 0.986 175.963 175.328 -0.586 0.000 1.219 54 H CA 0.864 56.474 56.048 -0.729 0.000 1.117 54 H CB -0.991 28.111 29.762 -1.101 0.000 1.251 54 H HN 0.405 nan 8.280 nan 0.000 0.338 55 K N 0.254 120.382 120.400 -0.453 0.000 2.031 55 K HA 0.033 4.353 4.320 0.000 0.000 0.205 55 K C 0.645 177.026 176.600 -0.365 0.000 1.049 55 K CA 1.308 57.356 56.287 -0.399 0.000 0.939 55 K CB 0.127 32.469 32.500 -0.263 0.000 0.717 55 K HN 0.435 nan 8.250 nan 0.000 0.438 56 Q N -0.563 119.028 119.800 -0.349 0.000 2.353 56 Q HA 0.431 4.771 4.340 0.000 0.000 0.268 56 Q C -1.064 174.778 176.000 -0.263 0.000 1.045 56 Q CA -0.471 55.114 55.803 -0.365 0.000 0.811 56 Q CB 2.080 30.380 28.738 -0.730 0.000 1.305 56 Q HN 0.139 nan 8.270 nan 0.000 0.447 57 A N 2.265 125.032 122.820 -0.089 0.000 2.286 57 A HA 0.583 4.903 4.320 0.000 0.000 0.286 57 A C -0.364 177.275 177.584 0.092 0.000 1.097 57 A CA -0.441 51.654 52.037 0.097 0.000 0.821 57 A CB 0.414 19.543 19.000 0.214 0.000 1.076 57 A HN 0.663 nan 8.150 nan 0.000 0.490 58 I N 2.304 122.980 120.570 0.177 0.000 2.321 58 I HA 0.396 4.566 4.170 0.000 0.000 0.291 58 I C -2.089 174.196 176.117 0.281 0.000 0.998 58 I CA -2.429 59.043 61.300 0.286 0.000 1.227 58 I CB 1.560 39.753 38.000 0.321 0.000 1.368 58 I HN 0.383 nan 8.210 nan 0.000 0.466 59 P HA -0.002 nan 4.420 nan 0.000 0.264 59 P C -0.995 176.539 177.300 0.391 0.000 1.193 59 P CA 0.251 63.508 63.100 0.262 0.000 0.763 59 P CB 0.086 31.921 31.700 0.225 0.000 0.810 60 F N 3.966 123.933 119.950 0.028 0.000 2.395 60 F HA 0.219 4.746 4.527 0.000 0.000 0.347 60 F C 1.887 177.634 175.800 -0.088 0.000 1.157 60 F CA -0.981 57.010 58.000 -0.014 0.000 1.272 60 F CB -0.117 38.886 39.000 0.004 0.000 1.607 60 F HN 0.331 nan 8.300 nan 0.000 0.571 61 R N 1.838 122.301 120.500 -0.063 0.000 2.066 61 R HA -0.003 4.338 4.340 0.000 0.000 0.232 61 R C 0.501 176.599 176.300 -0.336 0.000 1.131 61 R CA 0.941 56.907 56.100 -0.225 0.000 0.955 61 R CB -0.038 30.001 30.300 -0.434 0.000 0.851 61 R HN 0.306 nan 8.270 nan 0.000 0.432 62 R N 0.140 120.308 120.500 -0.554 0.000 2.500 62 R HA 0.197 4.537 4.340 0.000 0.000 0.275 62 R C -0.899 174.970 176.300 -0.719 0.000 1.051 62 R CA -0.378 55.225 56.100 -0.830 0.000 1.088 62 R CB 0.503 29.849 30.300 -1.591 0.000 1.063 62 R HN 0.172 nan 8.270 nan 0.000 0.511 63 Y N -1.675 118.507 120.300 -0.195 0.000 2.646 63 Y HA -0.231 4.319 4.550 0.000 0.000 0.022 63 Y C -0.113 175.730 175.900 -0.096 0.000 1.884 63 Y CA -0.943 57.022 58.100 -0.225 0.000 1.326 63 Y CB -1.935 36.266 38.460 -0.432 0.000 1.985 63 Y HN 0.941 nan 8.280 nan 0.000 0.270 64 C N -1.053 118.318 119.300 0.118 0.000 3.175 64 C HA 0.980 5.440 4.460 0.000 0.000 0.375 64 C C 1.320 176.356 174.990 0.077 0.000 2.777 64 C CA -0.455 58.618 59.018 0.091 0.000 1.221 64 C CB 1.502 29.266 27.740 0.041 0.000 3.182 64 C HN 2.648 nan 8.230 nan 0.000 0.440 65 G N -0.648 108.181 108.800 0.048 0.000 2.138 65 G HA2 0.415 4.376 3.960 0.000 0.000 0.193 65 G HA3 0.415 4.376 3.960 0.000 0.000 0.193 65 G C 1.289 176.206 174.900 0.027 0.000 0.998 65 G CA 1.003 46.121 45.100 0.031 0.000 0.668 65 G HN 3.124 nan 8.290 nan 0.000 0.516 66 G N -2.036 106.781 108.800 0.029 0.000 2.132 66 G HA2 0.016 3.976 3.960 0.000 0.000 0.234 66 G HA3 0.016 3.976 3.960 0.000 0.000 0.234 66 G C 0.451 175.365 174.900 0.024 0.000 0.989 66 G CA 0.404 45.516 45.100 0.020 0.000 0.676 66 G HN 1.617 nan 8.290 nan 0.000 0.522 67 V N 1.355 121.308 119.914 0.065 0.000 2.585 67 V HA 0.497 4.617 4.120 0.000 0.000 0.296 67 V C 1.793 177.865 176.094 -0.037 0.000 1.035 67 V CA 0.277 62.604 62.300 0.045 0.000 1.084 67 V CB 0.830 32.783 31.823 0.217 0.000 0.953 67 V HN 1.304 nan 8.190 nan 0.000 0.483 68 G N 5.542 114.277 108.800 -0.108 0.000 2.635 68 G HA2 -0.056 3.904 3.960 0.000 0.000 0.264 68 G HA3 -0.056 3.904 3.960 0.000 0.000 0.264 68 G C 0.141 174.955 174.900 -0.143 0.000 0.583 68 G CA 0.446 45.452 45.100 -0.156 0.000 1.071 68 G HN 1.081 nan 8.290 nan 0.000 0.270 69 R N 0.003 120.466 120.500 -0.062 0.000 2.855 69 R HA 0.823 5.163 4.340 0.000 0.000 0.266 69 R C -0.249 176.065 176.300 0.023 0.000 1.034 69 R CA -0.331 55.754 56.100 -0.026 0.000 0.944 69 R CB 1.860 32.157 30.300 -0.005 0.000 1.219 69 R HN 0.899 nan 8.270 nan 0.000 0.474 70 T N -1.446 113.138 114.554 0.051 0.000 5.378 70 T HA 0.110 4.460 4.350 0.000 0.000 0.275 70 T C 0.682 175.421 174.700 0.064 0.000 0.919 70 T CA 0.132 62.262 62.100 0.050 0.000 0.507 70 T CB -0.408 68.483 68.868 0.039 0.000 0.520 70 T HN 0.775 nan 8.240 nan 0.000 0.234 71 A N 1.556 124.438 122.820 0.103 0.000 1.917 71 A HA 0.255 4.576 4.320 0.000 0.000 0.219 71 A C 1.046 178.678 177.584 0.079 0.000 1.182 71 A CA 2.004 54.120 52.037 0.132 0.000 0.633 71 A CB -0.367 18.798 19.000 0.275 0.000 0.819 71 A HN 1.151 nan 8.150 nan 0.000 0.448 72 Q N -5.389 114.455 119.800 0.072 0.000 2.736 72 Q HA 0.637 4.977 4.340 0.000 0.000 0.273 72 Q C -0.327 175.703 176.000 0.050 0.000 0.948 72 Q CA -0.285 55.541 55.803 0.039 0.000 0.854 72 Q CB 1.082 29.821 28.738 0.003 0.000 1.569 72 Q HN 0.334 nan 8.270 nan 0.000 0.405 73 A N 1.082 123.927 122.820 0.041 0.000 1.963 73 A HA 0.312 4.632 4.320 0.000 0.000 0.207 73 A C 0.886 178.487 177.584 0.028 0.000 1.243 73 A CA 1.685 53.747 52.037 0.042 0.000 0.728 73 A CB 0.017 19.045 19.000 0.045 0.000 0.895 73 A HN 1.010 nan 8.150 nan 0.000 0.467 74 K N -0.875 119.531 120.400 0.010 0.000 7.857 74 K HA -0.163 4.157 4.320 0.000 0.000 0.198 74 K C 0.129 176.702 176.600 -0.046 0.000 1.541 74 K CA 1.616 57.903 56.287 -0.001 0.000 0.925 74 K CB -2.441 30.056 32.500 -0.004 0.000 0.420 74 K HN 1.043 nan 8.250 nan 0.000 0.472 75 S N 3.031 118.713 115.700 -0.029 0.000 2.560 75 S HA 0.465 4.935 4.470 0.000 0.000 0.284 75 S C 0.327 174.865 174.600 -0.104 0.000 1.327 75 S CA 0.718 58.848 58.200 -0.117 0.000 1.055 75 S CB 0.871 64.056 63.200 -0.024 0.000 0.868 75 S HN 0.670 nan 8.310 nan 0.000 0.506 76 R N 0.307 120.661 120.500 -0.244 0.000 3.994 76 R HA -0.233 4.107 4.340 0.000 0.000 0.403 76 R C 0.563 176.746 176.300 -0.196 0.000 1.126 76 R CA 1.701 57.679 56.100 -0.204 0.000 1.143 76 R CB -3.020 27.287 30.300 0.010 0.000 1.695 76 R HN 0.959 nan 8.270 nan 0.000 0.555 77 H N -3.007 116.091 119.070 0.048 0.000 1.452 77 H HA -0.206 4.351 4.556 0.000 0.000 0.090 77 H C 0.347 175.694 175.328 0.032 0.000 0.628 77 H CA 0.976 57.044 56.048 0.034 0.000 1.901 77 H CB -1.851 27.927 29.762 0.027 0.000 2.257 77 H HN 0.303 nan 8.280 nan 0.000 0.961 78 S N 1.960 117.762 115.700 0.170 0.000 2.738 78 S HA 0.521 4.991 4.470 0.000 0.000 0.284 78 S C -0.039 174.619 174.600 0.098 0.000 1.146 78 S CA 0.156 58.415 58.200 0.098 0.000 0.997 78 S CB 1.017 64.260 63.200 0.071 0.000 1.081 78 S HN 0.819 nan 8.310 nan 0.000 0.553 79 N N -0.172 118.569 118.700 0.068 0.000 6.319 79 N HA 0.014 4.754 4.740 0.000 0.000 0.120 79 N C 0.368 175.906 175.510 0.047 0.000 0.961 79 N CA 0.078 53.164 53.050 0.060 0.000 1.228 79 N CB -0.218 38.309 38.487 0.067 0.000 1.394 79 N HN 0.674 nan 8.380 nan 0.000 1.112 80 G N 1.717 110.540 108.800 0.038 0.000 2.404 80 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 80 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 80 G C 0.271 175.184 174.900 0.023 0.000 1.174 80 G CA 1.020 46.138 45.100 0.030 0.000 0.780 80 G HN 0.609 nan 8.290 nan 0.000 0.537 81 Q N -0.295 119.528 119.800 0.038 0.000 2.235 81 Q HA 0.600 4.941 4.340 0.000 0.000 0.250 81 Q C 0.057 176.019 176.000 -0.065 0.000 0.909 81 Q CA 0.377 56.188 55.803 0.013 0.000 0.910 81 Q CB 1.909 30.722 28.738 0.126 0.000 1.223 81 Q HN 0.350 nan 8.270 nan 0.000 0.432 82 G N 1.007 109.650 108.800 -0.262 0.000 2.702 82 G HA2 0.660 4.620 3.960 0.000 0.000 0.296 82 G HA3 0.660 4.620 3.960 0.000 0.000 0.296 82 G C -1.337 173.153 174.900 -0.683 0.000 1.463 82 G CA -0.700 44.099 45.100 -0.501 0.000 0.890 82 G HN 0.403 nan 8.290 nan 0.000 0.534 83 R N -0.896 118.996 120.500 -1.014 0.000 2.885 83 R HA 0.616 4.956 4.340 0.000 0.000 0.260 83 R C -1.333 174.788 176.300 -0.299 0.000 1.107 83 R CA -1.014 54.519 56.100 -0.945 0.000 0.978 83 R CB 2.125 31.858 30.300 -0.946 0.000 1.227 83 R HN 0.658 nan 8.270 nan 0.000 0.473 84 W N 0.645 121.831 121.300 -0.190 0.000 2.148 84 W HA 0.403 5.063 4.660 0.001 0.000 0.288 84 W C -2.399 174.108 176.519 -0.020 0.000 0.920 84 W CA -2.009 55.292 57.345 -0.074 0.000 1.904 84 W CB 0.286 29.724 29.460 -0.038 0.000 2.083 84 W HN 0.183 nan 8.180 nan 0.000 0.398 85 P HA 0.074 nan 4.420 nan 0.000 0.263 85 P C 0.876 178.241 177.300 0.109 0.000 1.276 85 P CA 0.674 63.801 63.100 0.045 0.000 0.986 85 P CB 1.154 32.842 31.700 -0.019 0.000 1.105 86 A N 4.817 127.718 122.820 0.135 0.000 1.898 86 A HA -0.165 4.155 4.320 0.000 0.000 0.216 86 A C 2.232 179.918 177.584 0.169 0.000 1.181 86 A CA 1.289 53.423 52.037 0.162 0.000 0.620 86 A CB -0.676 18.423 19.000 0.165 0.000 0.819 86 A HN 0.415 nan 8.150 nan 0.000 0.442 87 K N 0.351 120.850 120.400 0.165 0.000 2.057 87 K HA -0.142 4.178 4.320 0.000 0.000 0.206 87 K C 2.348 179.095 176.600 0.244 0.000 1.050 87 K CA 1.708 58.132 56.287 0.229 0.000 0.935 87 K CB -0.174 32.445 32.500 0.199 0.000 0.715 87 K HN 0.622 nan 8.250 nan 0.000 0.439 88 S N 0.258 116.027 115.700 0.115 0.000 2.402 88 S HA -0.090 4.380 4.470 0.000 0.000 0.229 88 S C 2.150 176.859 174.600 0.182 0.000 1.021 88 S CA 0.904 59.155 58.200 0.085 0.000 0.974 88 S CB -0.235 62.974 63.200 0.016 0.000 0.800 88 S HN 0.365 nan 8.310 nan 0.000 0.484 89 A N 2.635 125.563 122.820 0.180 0.000 1.902 89 A HA -0.025 4.295 4.320 0.000 0.000 0.217 89 A C 2.274 179.977 177.584 0.199 0.000 1.181 89 A CA 1.748 53.894 52.037 0.182 0.000 0.623 89 A CB -0.765 18.334 19.000 0.164 0.000 0.818 89 A HN 0.538 nan 8.150 nan 0.000 0.443 90 R N -0.656 119.982 120.500 0.230 0.000 2.081 90 R HA -0.091 4.250 4.340 0.000 0.000 0.235 90 R C 1.545 177.931 176.300 0.143 0.000 1.131 90 R CA 1.862 58.063 56.100 0.169 0.000 0.960 90 R CB -1.068 29.329 30.300 0.163 0.000 0.856 90 R HN 0.428 nan 8.270 nan 0.000 0.436 91 F N -0.018 119.969 119.950 0.061 0.000 2.126 91 F HA -0.095 4.433 4.527 0.000 0.000 0.299 91 F C 2.125 177.963 175.800 0.063 0.000 1.096 91 F CA 1.271 59.306 58.000 0.058 0.000 1.255 91 F CB -0.636 38.398 39.000 0.057 0.000 0.997 91 F HN 0.067 nan 8.300 nan 0.000 0.479 92 I N -0.262 120.458 120.570 0.250 0.000 2.286 92 I HA -0.234 3.936 4.170 0.000 0.000 0.248 92 I C 2.215 178.409 176.117 0.130 0.000 1.115 92 I CA 1.128 62.531 61.300 0.172 0.000 1.392 92 I CB -0.521 37.572 38.000 0.155 0.000 1.065 92 I HN 0.101 nan 8.210 nan 0.000 0.418 93 L N 0.031 121.322 121.223 0.113 0.000 2.046 93 L HA -0.255 4.085 4.340 0.000 0.000 0.208 93 L C 2.081 178.978 176.870 0.044 0.000 1.077 93 L CA 1.853 56.737 54.840 0.074 0.000 0.747 93 L CB -0.628 41.470 42.059 0.065 0.000 0.896 93 L HN 0.275 nan 8.230 nan 0.000 0.432 94 D N -0.513 119.897 120.400 0.017 0.000 2.117 94 D HA -0.207 4.433 4.640 0.000 0.000 0.197 94 D C 2.101 178.420 176.300 0.031 0.000 0.987 94 D CA 1.244 55.239 54.000 -0.009 0.000 0.829 94 D CB -0.101 40.650 40.800 -0.083 0.000 0.961 94 D HN 0.258 nan 8.370 nan 0.000 0.460 95 L N 1.001 122.265 121.223 0.069 0.000 2.046 95 L HA -0.132 4.209 4.340 0.000 0.000 0.208 95 L C 2.356 179.265 176.870 0.065 0.000 1.077 95 L CA 1.265 56.153 54.840 0.080 0.000 0.747 95 L CB -0.469 41.656 42.059 0.111 0.000 0.896 95 L HN -0.008 nan 8.230 nan 0.000 0.432 96 L N -1.000 120.262 121.223 0.065 0.000 2.083 96 L HA -0.249 4.091 4.340 0.000 0.000 0.209 96 L C 2.577 179.471 176.870 0.040 0.000 1.083 96 L CA 1.397 56.270 54.840 0.055 0.000 0.752 96 L CB -0.572 41.524 42.059 0.062 0.000 0.899 96 L HN 0.242 nan 8.230 nan 0.000 0.433 97 K N 0.098 120.518 120.400 0.034 0.000 2.057 97 K HA -0.201 4.119 4.320 0.000 0.000 0.207 97 K C 1.895 178.506 176.600 0.018 0.000 1.049 97 K CA 1.758 58.057 56.287 0.021 0.000 0.931 97 K CB -0.116 32.391 32.500 0.011 0.000 0.714 97 K HN 0.212 nan 8.250 nan 0.000 0.440 98 N N 0.055 118.769 118.700 0.023 0.000 2.084 98 N HA -0.164 4.577 4.740 0.000 0.000 0.190 98 N C 1.580 177.100 175.510 0.017 0.000 1.030 98 N CA 1.432 54.494 53.050 0.020 0.000 0.849 98 N CB -0.033 38.472 38.487 0.029 0.000 1.012 98 N HN 0.210 nan 8.380 nan 0.000 0.423 99 A N 0.556 123.390 122.820 0.023 0.000 1.898 99 A HA -0.136 4.184 4.320 0.000 0.000 0.216 99 A C 1.971 179.561 177.584 0.009 0.000 1.181 99 A CA 1.416 53.463 52.037 0.016 0.000 0.620 99 A CB -0.608 18.406 19.000 0.023 0.000 0.819 99 A HN 0.430 nan 8.150 nan 0.000 0.442 100 E N -0.059 120.149 120.200 0.014 0.000 2.058 100 E HA -0.149 4.202 4.350 0.000 0.000 0.194 100 E C 2.343 178.947 176.600 0.005 0.000 0.997 100 E CA 1.501 57.908 56.400 0.011 0.000 0.801 100 E CB -0.198 29.511 29.700 0.016 0.000 0.746 100 E HN 0.576 nan 8.360 nan 0.000 0.450 101 S N 0.875 116.578 115.700 0.006 0.000 2.356 101 S HA -0.157 4.313 4.470 0.000 0.000 0.223 101 S C 1.668 176.267 174.600 -0.002 0.000 1.032 101 S CA 1.401 59.603 58.200 0.003 0.000 1.005 101 S CB -0.382 62.820 63.200 0.003 0.000 0.867 101 S HN 0.296 nan 8.310 nan 0.000 0.449 102 N N 1.658 120.356 118.700 -0.003 0.000 2.166 102 N HA -0.057 4.684 4.740 0.000 0.000 0.186 102 N C 1.924 177.426 175.510 -0.013 0.000 1.019 102 N CA 0.990 54.035 53.050 -0.009 0.000 0.856 102 N CB -0.271 38.209 38.487 -0.012 0.000 0.993 102 N HN 0.404 nan 8.380 nan 0.000 0.426 103 A N 1.499 124.311 122.820 -0.012 0.000 1.902 103 A HA -0.196 4.124 4.320 0.000 0.000 0.217 103 A C 1.995 179.572 177.584 -0.013 0.000 1.181 103 A CA 1.409 53.436 52.037 -0.016 0.000 0.623 103 A CB -0.438 18.554 19.000 -0.015 0.000 0.818 103 A HN 0.288 nan 8.150 nan 0.000 0.443 104 E N -0.364 119.832 120.200 -0.007 0.000 2.077 104 E HA -0.127 4.223 4.350 0.000 0.000 0.193 104 E C 1.958 178.553 176.600 -0.007 0.000 0.989 104 E CA 1.330 57.727 56.400 -0.005 0.000 0.800 104 E CB -0.306 29.393 29.700 -0.002 0.000 0.746 104 E HN 0.398 nan 8.360 nan 0.000 0.452 105 V N 2.072 121.982 119.914 -0.008 0.000 2.407 105 V HA -0.247 3.873 4.120 0.000 0.000 0.248 105 V C 2.383 178.471 176.094 -0.010 0.000 1.055 105 V CA 1.533 63.829 62.300 -0.008 0.000 1.049 105 V CB -0.527 31.292 31.823 -0.008 0.000 0.662 105 V HN 0.200 nan 8.190 nan 0.000 0.455 106 K N 0.669 121.061 120.400 -0.014 0.000 2.209 106 K HA -0.111 4.209 4.320 0.000 0.000 0.204 106 K C 1.531 178.122 176.600 -0.015 0.000 1.048 106 K CA 1.387 57.663 56.287 -0.017 0.000 0.940 106 K CB -0.261 32.225 32.500 -0.023 0.000 0.729 106 K HN 0.672 nan 8.250 nan 0.000 0.451 107 G N 0.583 109.376 108.800 -0.013 0.000 2.148 107 G HA2 -0.183 3.777 3.960 0.000 0.000 0.203 107 G HA3 -0.183 3.777 3.960 0.000 0.000 0.203 107 G C -0.029 174.864 174.900 -0.012 0.000 0.993 107 G CA 0.120 45.214 45.100 -0.011 0.000 0.661 107 G HN 0.226 nan 8.290 nan 0.000 0.518 108 L N 1.489 122.703 121.223 -0.015 0.000 2.456 108 L HA 0.222 4.562 4.340 0.000 0.000 0.272 108 L C 0.513 177.376 176.870 -0.011 0.000 1.189 108 L CA -0.510 54.320 54.840 -0.017 0.000 0.846 108 L CB 0.302 42.348 42.059 -0.022 0.000 1.111 108 L HN 0.133 nan 8.230 nan 0.000 0.475 109 D N 1.645 122.040 120.400 -0.010 0.000 2.506 109 D HA -0.078 4.562 4.640 0.000 0.000 0.234 109 D C 0.946 177.247 176.300 0.000 0.000 1.143 109 D CA 0.140 54.137 54.000 -0.004 0.000 0.871 109 D CB 1.756 42.554 40.800 -0.003 0.000 1.190 109 D HN 0.301 nan 8.370 nan 0.000 0.459 110 V N 2.819 122.735 119.914 0.004 0.000 2.407 110 V HA -0.279 3.841 4.120 0.000 0.000 0.248 110 V C 1.207 177.309 176.094 0.013 0.000 1.055 110 V CA 2.007 64.311 62.300 0.008 0.000 1.049 110 V CB -0.175 31.653 31.823 0.008 0.000 0.662 110 V HN 0.452 nan 8.190 nan 0.000 0.455 111 D N -0.498 119.910 120.400 0.013 0.000 2.144 111 D HA -0.090 4.550 4.640 0.000 0.000 0.199 111 D C 1.612 177.925 176.300 0.023 0.000 0.984 111 D CA 1.255 55.267 54.000 0.019 0.000 0.834 111 D CB -0.447 40.362 40.800 0.016 0.000 0.955 111 D HN 0.481 nan 8.370 nan 0.000 0.465 112 T N -0.349 114.212 114.554 0.011 0.000 2.918 112 T HA -0.033 4.317 4.350 0.000 0.000 0.431 112 T C 0.816 175.521 174.700 0.009 0.000 1.064 112 T CA 0.183 62.283 62.100 0.001 0.000 1.143 112 T CB -0.060 68.799 68.868 -0.016 0.000 1.192 112 T HN -0.094 nan 8.240 nan 0.000 0.515 113 L N -0.957 120.252 121.223 -0.023 0.000 2.793 113 L HA 0.532 4.872 4.340 0.000 0.000 0.188 113 L C 0.133 177.031 176.870 0.047 0.000 1.949 113 L CA -0.979 53.851 54.840 -0.016 0.000 2.556 113 L CB -0.183 41.782 42.059 -0.156 0.000 2.898 113 L HN 0.821 nan 8.230 nan 0.000 0.621 114 Y N -1.467 118.828 120.300 -0.009 0.000 2.621 114 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 114 Y C -0.463 175.433 175.900 -0.006 0.000 1.074 114 Y CA -1.291 56.801 58.100 -0.014 0.000 1.149 114 Y CB 1.130 39.575 38.460 -0.024 0.000 1.302 114 Y HN 0.009 nan 8.280 nan 0.000 0.501 115 V N 3.302 123.373 119.914 0.263 0.000 2.364 115 V HA -0.016 4.104 4.120 0.000 0.000 0.252 115 V C 1.048 177.243 176.094 0.168 0.000 1.075 115 V CA 0.897 63.297 62.300 0.167 0.000 1.033 115 V CB -0.203 31.738 31.823 0.196 0.000 1.116 115 V HN 1.019 nan 8.190 nan 0.000 0.488 116 S N 3.186 118.811 115.700 -0.124 0.000 2.371 116 S HA -0.090 4.380 4.470 0.000 0.000 0.224 116 S C 0.792 175.503 174.600 0.185 0.000 1.029 116 S CA 0.828 58.974 58.200 -0.091 0.000 0.978 116 S CB -0.034 63.050 63.200 -0.193 0.000 0.833 116 S HN 0.879 nan 8.310 nan 0.000 0.466 117 H N -0.396 118.691 119.070 0.027 0.000 2.966 117 H HA 0.528 5.084 4.556 0.000 0.000 0.347 117 H C -1.744 173.630 175.328 0.078 0.000 1.048 117 H CA -0.638 55.447 56.048 0.062 0.000 1.295 117 H CB 0.874 30.672 29.762 0.060 0.000 1.744 117 H HN 0.255 nan 8.280 nan 0.000 0.513 118 I N 4.292 124.723 120.570 -0.232 0.000 2.619 118 I HA 0.239 4.409 4.170 0.000 0.000 0.292 118 I C -0.575 175.341 176.117 -0.335 0.000 1.100 118 I CA -0.519 60.666 61.300 -0.190 0.000 1.043 118 I CB 2.620 40.602 38.000 -0.030 0.000 1.239 118 I HN 0.554 nan 8.210 nan 0.000 0.420 119 Q N 3.569 123.231 119.800 -0.229 0.000 3.022 119 Q HA 0.846 5.186 4.340 0.000 0.000 0.313 119 Q C -1.617 174.406 176.000 0.037 0.000 1.018 119 Q CA -1.056 54.683 55.803 -0.108 0.000 0.799 119 Q CB 3.396 32.090 28.738 -0.073 0.000 1.498 119 Q HN 0.362 nan 8.270 nan 0.000 0.494 120 V N 1.935 121.915 119.914 0.109 0.000 2.851 120 V HA 0.325 4.446 4.120 0.000 0.000 0.290 120 V C -1.585 174.678 176.094 0.281 0.000 1.330 120 V CA -0.909 61.505 62.300 0.190 0.000 0.944 120 V CB 1.944 33.883 31.823 0.193 0.000 1.090 120 V HN 0.908 nan 8.190 nan 0.000 0.436 121 N N 3.251 122.111 118.700 0.266 0.000 2.329 121 N HA 0.400 5.140 4.740 0.000 0.000 0.282 121 N C -1.016 174.468 175.510 -0.045 0.000 1.198 121 N CA -0.887 52.266 53.050 0.171 0.000 0.790 121 N CB 2.875 41.407 38.487 0.074 0.000 1.579 121 N HN 0.692 nan 8.380 nan 0.000 0.475 122 Q N 0.725 120.202 119.800 -0.538 0.000 2.323 122 Q HA 0.433 4.773 4.340 0.000 0.000 0.257 122 Q C 0.663 176.491 176.000 -0.286 0.000 1.022 122 Q CA -0.355 54.972 55.803 -0.794 0.000 0.919 122 Q CB 0.800 28.758 28.738 -1.299 0.000 1.220 122 Q HN 0.732 nan 8.270 nan 0.000 0.427 123 A N 4.103 126.849 122.820 -0.124 0.000 1.898 123 A HA -0.064 4.256 4.320 0.000 0.000 0.216 123 A C 0.863 178.439 177.584 -0.014 0.000 1.181 123 A CA 1.196 53.275 52.037 0.070 0.000 0.620 123 A CB 0.166 19.170 19.000 0.007 0.000 0.819 123 A HN 0.741 nan 8.150 nan 0.000 0.442 124 Q N -2.591 117.158 119.800 -0.086 0.000 2.765 124 Q HA 0.408 4.748 4.340 0.000 0.000 0.343 124 Q C -1.858 174.080 176.000 -0.103 0.000 0.744 124 Q CA -0.492 55.268 55.803 -0.072 0.000 0.882 124 Q CB 0.706 29.423 28.738 -0.036 0.000 1.276 124 Q HN 0.334 nan 8.270 nan 0.000 0.508 125 K N 1.008 121.361 120.400 -0.078 0.000 2.468 125 K HA 0.386 4.706 4.320 0.000 0.000 0.252 125 K C -1.134 175.437 176.600 -0.049 0.000 0.932 125 K CA -0.402 55.842 56.287 -0.071 0.000 0.794 125 K CB 1.946 34.404 32.500 -0.070 0.000 1.241 125 K HN 0.440 nan 8.250 nan 0.000 0.428 126 Q N 2.513 122.288 119.800 -0.043 0.000 2.340 126 Q HA 0.178 4.518 4.340 0.000 0.000 0.249 126 Q C -0.537 175.448 176.000 -0.024 0.000 0.957 126 Q CA 0.045 55.830 55.803 -0.029 0.000 0.882 126 Q CB 0.991 29.714 28.738 -0.025 0.000 1.235 126 Q HN 0.467 nan 8.270 nan 0.000 0.439 127 R N 1.875 122.364 120.500 -0.018 0.000 2.580 127 R HA 0.638 4.978 4.340 0.000 0.000 0.267 127 R C -0.790 175.503 176.300 -0.012 0.000 1.125 127 R CA -0.091 55.999 56.100 -0.016 0.000 1.188 127 R CB 0.681 30.974 30.300 -0.011 0.000 1.155 127 R HN 0.825 nan 8.270 nan 0.000 0.586 128 R N 0.173 120.665 120.500 -0.013 0.000 3.892 128 R HA 0.149 4.489 4.340 0.000 0.000 0.268 128 R C -1.919 174.364 176.300 -0.029 0.000 0.957 128 R CA -0.650 55.438 56.100 -0.019 0.000 0.927 128 R CB 0.403 30.696 30.300 -0.012 0.000 1.324 128 R HN 0.682 nan 8.270 nan 0.000 0.561 129 R N 0.633 121.084 120.500 -0.082 0.000 2.663 129 R HA 0.498 4.838 4.340 0.000 0.000 0.267 129 R C -1.733 174.384 176.300 -0.306 0.000 1.038 129 R CA -0.144 55.870 56.100 -0.144 0.000 0.886 129 R CB 2.155 32.342 30.300 -0.189 0.000 1.249 129 R HN 0.801 nan 8.270 nan 0.000 0.463 130 T N -0.391 113.967 114.554 -0.327 0.000 2.893 130 T HA 0.483 4.833 4.350 0.000 0.000 0.291 130 T C -0.780 173.621 174.700 -0.499 0.000 1.028 130 T CA -0.676 61.145 62.100 -0.466 0.000 0.995 130 T CB 0.798 69.398 68.868 -0.447 0.000 1.051 130 T HN 0.291 nan 8.240 nan 0.000 0.470 131 Y N 1.439 121.736 120.300 -0.005 0.000 2.411 131 Y HA 0.550 5.100 4.550 0.000 0.000 0.333 131 Y C 1.181 177.098 175.900 0.028 0.000 1.186 131 Y CA -0.585 57.525 58.100 0.017 0.000 1.381 131 Y CB 0.580 39.041 38.460 0.002 0.000 1.273 131 Y HN 0.372 nan 8.280 nan 0.000 0.546 132 R N 0.937 121.549 120.500 0.186 0.000 2.919 132 R HA 0.750 5.090 4.340 0.000 0.000 0.260 132 R C -0.351 176.032 176.300 0.139 0.000 1.067 132 R CA -1.407 54.778 56.100 0.141 0.000 1.003 132 R CB 1.087 31.465 30.300 0.129 0.000 1.192 132 R HN 0.751 nan 8.270 nan 0.000 0.488 133 A N -0.051 122.847 122.820 0.131 0.000 2.366 133 A HA 0.250 4.570 4.320 0.000 0.000 0.250 133 A C -0.462 177.239 177.584 0.197 0.000 1.099 133 A CA 0.300 52.403 52.037 0.110 0.000 0.794 133 A CB -0.335 18.727 19.000 0.105 0.000 1.056 133 A HN 0.910 nan 8.150 nan 0.000 0.499 134 H N -1.262 117.825 119.070 0.030 0.000 2.958 134 H HA -0.137 4.419 4.556 0.000 0.000 0.274 134 H C 1.145 176.491 175.328 0.030 0.000 1.184 134 H CA 1.675 57.739 56.048 0.025 0.000 1.143 134 H CB -1.693 28.083 29.762 0.023 0.000 1.297 134 H HN 2.244 nan 8.280 nan 0.000 0.356 135 G N 0.175 109.038 108.800 0.106 0.000 2.221 135 G HA2 -0.377 3.583 3.960 0.000 0.000 0.265 135 G HA3 -0.377 3.583 3.960 0.000 0.000 0.265 135 G C 0.287 175.253 174.900 0.109 0.000 1.041 135 G CA 0.606 45.757 45.100 0.083 0.000 0.807 135 G HN 0.909 nan 8.290 nan 0.000 0.502 136 R N -0.928 119.653 120.500 0.135 0.000 2.832 136 R HA 0.868 5.208 4.340 0.000 0.000 0.271 136 R C -0.437 175.951 176.300 0.147 0.000 0.996 136 R CA -1.330 54.842 56.100 0.121 0.000 0.977 136 R CB 1.996 32.350 30.300 0.090 0.000 1.168 136 R HN 0.373 nan 8.270 nan 0.000 0.482 137 I N 2.136 122.780 120.570 0.123 0.000 2.436 137 I HA 0.425 4.595 4.170 0.000 0.000 0.289 137 I C -1.602 174.537 176.117 0.037 0.000 1.010 137 I CA -1.024 60.347 61.300 0.119 0.000 1.098 137 I CB 1.820 39.925 38.000 0.175 0.000 1.266 137 I HN 0.715 nan 8.210 nan 0.000 0.434 138 N N 7.987 126.691 118.700 0.008 0.000 2.258 138 N HA 0.564 5.304 4.740 0.000 0.000 0.299 138 N C -2.808 172.708 175.510 0.012 0.000 1.047 138 N CA -1.633 51.422 53.050 0.010 0.000 0.814 138 N CB 2.159 40.670 38.487 0.040 0.000 1.413 138 N HN 0.282 nan 8.380 nan 0.000 0.478 139 P HA 0.243 nan 4.420 nan 0.000 0.279 139 P C -1.084 176.230 177.300 0.023 0.000 1.239 139 P CA 0.098 63.189 63.100 -0.015 0.000 0.789 139 P CB 0.389 32.059 31.700 -0.050 0.000 0.933 140 Y N 2.333 122.569 120.300 -0.107 0.000 2.332 140 Y HA 0.489 5.040 4.550 0.000 0.000 0.326 140 Y C 0.224 176.074 175.900 -0.083 0.000 0.978 140 Y CA -0.177 57.868 58.100 -0.090 0.000 1.205 140 Y CB 1.204 39.607 38.460 -0.094 0.000 1.131 140 Y HN 0.225 nan 8.280 nan 0.000 0.462 141 M N 1.946 121.573 119.600 0.046 0.000 2.727 141 M HA 0.639 5.119 4.480 0.000 0.000 0.300 141 M C -0.484 175.810 176.300 -0.009 0.000 1.246 141 M CA -0.943 54.361 55.300 0.007 0.000 0.835 141 M CB 2.465 35.050 32.600 -0.024 0.000 1.755 141 M HN 0.522 nan 8.290 nan 0.000 0.473 142 S N -0.168 115.518 115.700 -0.022 0.000 2.578 142 S HA 0.697 5.168 4.470 0.000 0.000 0.301 142 S C -0.783 173.788 174.600 -0.048 0.000 1.091 142 S CA -0.804 57.375 58.200 -0.035 0.000 1.032 142 S CB 1.655 64.834 63.200 -0.036 0.000 1.064 142 S HN 0.552 nan 8.310 nan 0.000 0.508 143 S N 3.238 118.908 115.700 -0.050 0.000 2.429 143 S HA 0.548 5.019 4.470 0.000 0.000 0.302 143 S C -2.608 171.946 174.600 -0.077 0.000 1.115 143 S CA -1.006 57.156 58.200 -0.064 0.000 1.095 143 S CB 0.954 64.133 63.200 -0.034 0.000 0.987 143 S HN 0.570 nan 8.310 nan 0.000 0.474 144 P HA 0.457 nan 4.420 nan 0.000 0.282 144 P C -1.042 176.169 177.300 -0.147 0.000 1.249 144 P CA -0.455 62.570 63.100 -0.124 0.000 0.806 144 P CB 0.450 32.078 31.700 -0.120 0.000 0.984 145 C N 1.486 120.689 119.300 -0.162 0.000 2.797 145 C HA 0.528 4.989 4.460 0.000 0.000 0.306 145 C C -0.324 174.561 174.990 -0.175 0.000 1.207 145 C CA -0.601 58.361 59.018 -0.093 0.000 1.507 145 C CB 0.725 28.514 27.740 0.082 0.000 2.028 145 C HN 0.619 nan 8.230 nan 0.000 0.475 146 H N 0.131 119.225 119.070 0.040 0.000 2.492 146 H HA 0.787 5.343 4.556 0.000 0.000 0.345 146 H C -0.708 174.672 175.328 0.086 0.000 1.136 146 H CA -0.259 55.825 56.048 0.059 0.000 1.202 146 H CB 1.189 30.972 29.762 0.034 0.000 1.524 146 H HN 0.538 nan 8.280 nan 0.000 0.506 147 I N 2.708 123.414 120.570 0.228 0.000 2.545 147 I HA 0.226 4.397 4.170 0.000 0.000 0.292 147 I C -0.677 175.557 176.117 0.194 0.000 1.040 147 I CA -0.720 60.689 61.300 0.183 0.000 1.068 147 I CB 2.028 40.117 38.000 0.149 0.000 1.251 147 I HN 0.633 nan 8.210 nan 0.000 0.424 148 E N 6.478 126.785 120.200 0.178 0.000 2.212 148 E HA 0.663 5.013 4.350 0.000 0.000 0.268 148 E C -1.736 174.970 176.600 0.177 0.000 0.902 148 E CA -0.882 55.661 56.400 0.239 0.000 0.779 148 E CB 3.086 33.013 29.700 0.378 0.000 1.172 148 E HN 0.371 nan 8.360 nan 0.000 0.409 149 L N 3.667 124.995 121.223 0.174 0.000 2.409 149 L HA 0.511 4.851 4.340 0.000 0.000 0.272 149 L C -1.602 175.337 176.870 0.115 0.000 0.980 149 L CA -0.607 54.307 54.840 0.123 0.000 0.826 149 L CB 1.536 43.649 42.059 0.089 0.000 1.268 149 L HN 0.672 nan 8.230 nan 0.000 0.407 150 I N 6.126 126.772 120.570 0.125 0.000 2.436 150 I HA 0.384 4.554 4.170 0.000 0.000 0.289 150 I C -0.870 175.245 176.117 -0.004 0.000 1.010 150 I CA -0.704 60.633 61.300 0.061 0.000 1.098 150 I CB 1.767 39.831 38.000 0.106 0.000 1.266 150 I HN 0.430 nan 8.210 nan 0.000 0.434 151 L N 5.282 126.477 121.223 -0.047 0.000 2.272 151 L HA 0.505 4.845 4.340 0.000 0.000 0.289 151 L C -0.151 176.635 176.870 -0.139 0.000 1.032 151 L CA -0.223 54.568 54.840 -0.081 0.000 0.810 151 L CB 1.461 43.485 42.059 -0.058 0.000 1.205 151 L HN 0.555 nan 8.230 nan 0.000 0.422 152 S N 1.218 116.775 115.700 -0.238 0.000 2.647 152 S HA 0.173 4.643 4.470 0.000 0.000 0.300 152 S C 0.605 175.056 174.600 -0.248 0.000 1.129 152 S CA -0.513 57.542 58.200 -0.241 0.000 1.029 152 S CB 2.025 65.034 63.200 -0.318 0.000 1.007 152 S HN 0.537 nan 8.310 nan 0.000 0.484 153 E N 2.517 122.625 120.200 -0.153 0.000 2.401 153 E HA -0.123 4.227 4.350 0.000 0.000 0.199 153 E C 1.124 177.662 176.600 -0.104 0.000 1.023 153 E CA 1.057 57.393 56.400 -0.107 0.000 0.859 153 E CB 0.130 29.790 29.700 -0.066 0.000 0.780 153 E HN 0.541 nan 8.360 nan 0.000 0.523 154 K N -0.092 120.227 120.400 -0.135 0.000 2.044 154 K HA -0.087 4.233 4.320 0.000 0.000 0.204 154 K C 2.126 178.611 176.600 -0.192 0.000 1.049 154 K CA 1.171 57.381 56.287 -0.129 0.000 0.945 154 K CB -0.817 31.625 32.500 -0.098 0.000 0.724 154 K HN 0.010 nan 8.250 nan 0.000 0.440 155 E N 1.576 121.504 120.200 -0.454 0.000 2.005 155 E HA -0.266 4.084 4.350 0.000 0.000 0.198 155 E C 2.104 178.713 176.600 0.014 0.000 1.010 155 E CA 1.657 57.634 56.400 -0.706 0.000 0.825 155 E CB -0.657 27.641 29.700 -2.336 0.000 0.769 155 E HN 0.444 nan 8.360 nan 0.000 0.456 156 E N 0.812 121.104 120.200 0.153 0.000 2.086 156 E HA -0.098 4.252 4.350 0.000 0.000 0.200 156 E C -0.393 176.326 176.600 0.199 0.000 1.012 156 E CA 2.447 59.086 56.400 0.397 0.000 0.812 156 E CB -0.873 28.987 29.700 0.267 0.000 0.743 156 E HN 0.556 nan 8.360 nan 0.000 0.453 157 P HA 0.034 nan 4.420 nan 0.000 0.238 157 P C 1.413 178.749 177.300 0.060 0.000 1.183 157 P CA 0.790 63.928 63.100 0.063 0.000 0.813 157 P CB 0.216 31.933 31.700 0.029 0.000 0.944 158 V N 1.955 121.904 119.914 0.058 0.000 2.255 158 V HA -0.289 3.831 4.120 0.000 0.000 0.247 158 V C 2.526 178.678 176.094 0.096 0.000 1.051 158 V CA 2.641 64.976 62.300 0.059 0.000 1.018 158 V CB -2.244 29.619 31.823 0.067 0.000 0.641 158 V HN 0.162 nan 8.190 nan 0.000 0.445 159 K N 0.398 120.901 120.400 0.172 0.000 2.280 159 K HA -0.115 4.205 4.320 0.000 0.000 0.202 159 K C 1.995 178.641 176.600 0.077 0.000 1.047 159 K CA 1.149 57.517 56.287 0.135 0.000 0.942 159 K CB -0.301 32.293 32.500 0.157 0.000 0.739 159 K HN 0.265 nan 8.250 nan 0.000 0.457 160 K N 1.524 121.967 120.400 0.073 0.000 2.044 160 K HA -0.024 4.296 4.320 0.000 0.000 0.204 160 K C 2.014 178.635 176.600 0.035 0.000 1.049 160 K CA 1.519 57.833 56.287 0.045 0.000 0.945 160 K CB -0.119 32.405 32.500 0.040 0.000 0.724 160 K HN 0.403 nan 8.250 nan 0.000 0.440 161 E N -0.545 119.675 120.200 0.035 0.000 2.072 161 E HA -0.075 4.275 4.350 0.000 0.000 0.190 161 E C -1.034 175.580 176.600 0.023 0.000 0.982 161 E CA 0.811 57.225 56.400 0.024 0.000 0.803 161 E CB -0.491 29.221 29.700 0.020 0.000 0.755 161 E HN 0.185 nan 8.360 nan 0.000 0.453 162 P HA 0.272 nan 4.420 nan 0.000 0.211 162 P C -0.719 176.598 177.300 0.029 0.000 1.856 162 P CA 0.255 63.370 63.100 0.025 0.000 0.962 162 P CB -0.662 nan 31.700 nan 0.000 1.785 163 E N 0.230 120.446 120.200 0.027 0.000 1.996 163 E HA 0.631 4.981 4.350 0.000 0.000 0.280 163 E C 0.254 176.864 176.600 0.016 0.000 1.092 163 E CA 0.494 56.905 56.400 0.020 0.000 0.862 163 E CB 0.072 nan 29.700 nan 0.000 1.066 163 E HN 0.746 nan 8.360 nan 0.000 0.396 164 S N 0.021 115.729 115.700 0.013 0.000 2.588 164 S HA 0.810 5.280 4.470 0.000 0.000 0.269 164 S C 0.903 175.509 174.600 0.009 0.000 1.157 164 S CA 0.780 58.987 58.200 0.011 0.000 0.824 164 S CB 0.620 nan 63.200 nan 0.000 1.126 164 S HN 1.930 nan 8.310 nan 0.000 0.464 165 Q N -2.390 117.414 119.800 0.007 0.000 2.376 165 Q HA 0.196 4.536 4.340 0.000 0.000 0.187 165 Q C 1.095 177.098 176.000 0.005 0.000 0.603 165 Q CA 2.376 58.183 55.803 0.006 0.000 1.346 165 Q CB -2.904 nan 28.738 nan 0.000 1.243 165 Q HN 2.790 nan 8.270 nan 0.000 0.930 166 I N -3.317 117.256 120.570 0.005 0.000 2.795 166 I HA 0.904 5.074 4.170 0.000 0.000 0.314 166 I C 0.860 176.979 176.117 0.004 0.000 1.502 166 I CA 1.077 62.380 61.300 0.004 0.000 0.781 166 I CB -0.495 nan 38.000 nan 0.000 1.902 166 I HN 1.731 nan 8.210 nan 0.000 0.681 167 A N 0.528 123.350 122.820 0.005 0.000 2.713 167 A HA 0.946 5.267 4.320 0.000 0.000 0.212 167 A C 1.678 179.265 177.584 0.005 0.000 2.263 167 A CA 0.611 52.651 52.037 0.005 0.000 1.645 167 A CB -0.980 nan 19.000 nan 0.000 1.159 167 A HN 2.385 nan 8.150 nan 0.000 0.394 168 A N -2.077 120.747 122.820 0.006 0.000 2.592 168 A HA 0.316 4.636 4.320 0.000 0.000 0.234 168 A C 1.061 178.648 177.584 0.005 0.000 1.049 168 A CA 2.579 54.620 52.037 0.006 0.000 0.874 168 A CB -0.422 nan 19.000 nan 0.000 0.896 168 A HN 2.235 nan 8.150 nan 0.000 0.466 169 R N 0.652 121.155 120.500 0.004 0.000 2.843 169 R HA 0.366 4.706 4.340 0.000 0.000 0.045 169 R C 2.061 178.362 176.300 0.003 0.000 0.808 169 R CA 1.494 57.595 56.100 0.003 0.000 2.872 169 R CB -1.300 nan 30.300 nan 0.000 1.270 169 R HN 1.825 nan 8.270 nan 0.000 0.510 170 K N 0.977 121.379 120.400 0.003 0.000 1.975 170 K HA 0.707 5.027 4.320 0.000 0.000 0.210 170 K C 1.785 178.388 176.600 0.004 0.000 1.041 170 K CA 1.570 57.858 56.287 0.003 0.000 0.942 170 K CB -1.006 nan 32.500 nan 0.000 0.729 170 K HN 1.373 nan 8.250 nan 0.000 0.439 171 A N 0.000 122.823 122.820 0.006 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 52.041 52.037 0.006 0.000 0.836 171 A CB 0.000 19.000 19.000 0.000 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486