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 3o2r_1_C DATA FIRST_RESID 3 DATA SEQUENCE NIEKLEQSLT YEFKDKNLLI HALTHKSFKK SYNNERLEFL GDAVLDLVVG DATA SEQUENCE EYLFHKFAKD AEGDLSKLRA ALVNEKSFAK IANSLNLGDF ILMSVAEENN DATA SEQUENCE GGKEKPSILS DALEAIIGAI HLEAGFEFAK TIALRLIEKN FPQI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.687 175.510 0.295 0.000 1.280 3 N CA 0.000 53.164 53.050 0.190 0.000 0.885 3 N CB 0.000 38.587 38.487 0.167 0.000 1.341 4 I N 1.821 122.504 120.570 0.188 0.000 2.248 4 I HA -0.210 3.957 4.170 -0.005 0.000 0.248 4 I C 1.632 177.718 176.117 -0.052 0.000 1.107 4 I CA 1.848 63.167 61.300 0.033 0.000 1.373 4 I CB 0.086 38.088 38.000 0.003 0.000 1.055 4 I HN 0.078 nan 8.210 nan 0.000 0.418 5 E N 1.088 121.294 120.200 0.010 0.000 2.153 5 E HA -0.240 4.107 4.350 -0.005 0.000 0.194 5 E C 2.050 178.647 176.600 -0.005 0.000 0.988 5 E CA 1.073 57.471 56.400 -0.002 0.000 0.811 5 E CB -0.176 29.532 29.700 0.014 0.000 0.746 5 E HN 0.617 nan 8.360 nan 0.000 0.466 6 K N 0.428 120.851 120.400 0.037 0.000 2.026 6 K HA -0.153 4.164 4.320 -0.005 0.000 0.208 6 K C 2.211 178.791 176.600 -0.033 0.000 1.048 6 K CA 0.916 57.241 56.287 0.063 0.000 0.929 6 K CB -0.258 32.364 32.500 0.204 0.000 0.713 6 K HN 0.015 nan 8.250 nan 0.000 0.439 7 L N 2.082 123.149 121.223 -0.260 0.000 2.046 7 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 7 L C 1.782 178.544 176.870 -0.181 0.000 1.077 7 L CA 1.806 56.374 54.840 -0.452 0.000 0.747 7 L CB -0.348 41.067 42.059 -1.074 0.000 0.896 7 L HN 0.140 nan 8.230 nan 0.000 0.432 8 E N -1.053 119.081 120.200 -0.111 0.000 2.110 8 E HA -0.299 4.048 4.350 -0.005 0.000 0.193 8 E C 2.120 178.722 176.600 0.004 0.000 0.988 8 E CA 1.244 57.645 56.400 0.002 0.000 0.804 8 E CB -0.119 29.591 29.700 0.017 0.000 0.745 8 E HN 0.491 nan 8.360 nan 0.000 0.458 9 Q N 0.527 120.320 119.800 -0.011 0.000 2.079 9 Q HA -0.085 4.252 4.340 -0.005 0.000 0.200 9 Q C 2.041 178.045 176.000 0.006 0.000 0.974 9 Q CA 1.690 57.493 55.803 0.001 0.000 0.840 9 Q CB -0.144 28.597 28.738 0.005 0.000 0.898 9 Q HN 0.040 nan 8.270 nan 0.000 0.430 10 S N -0.003 115.696 115.700 -0.002 0.000 2.382 10 S HA -0.071 4.396 4.470 -0.005 0.000 0.228 10 S C 1.688 176.291 174.600 0.005 0.000 1.027 10 S CA 1.134 59.335 58.200 0.002 0.000 0.991 10 S CB -0.253 62.947 63.200 0.000 0.000 0.823 10 S HN 0.400 nan 8.310 nan 0.000 0.469 11 L N 1.652 122.883 121.223 0.014 0.000 2.376 11 L HA -0.022 4.315 4.340 -0.005 0.000 0.219 11 L C 1.349 178.261 176.870 0.070 0.000 1.133 11 L CA 0.994 55.861 54.840 0.044 0.000 0.816 11 L CB -1.040 41.076 42.059 0.094 0.000 0.933 11 L HN 0.532 nan 8.230 nan 0.000 0.449 12 T N -3.942 110.648 114.554 0.060 0.000 4.040 12 T HA -0.342 4.005 4.350 -0.005 0.000 0.341 12 T C -0.291 174.496 174.700 0.145 0.000 0.758 12 T CA 1.032 63.174 62.100 0.071 0.000 1.893 12 T CB -2.597 66.302 68.868 0.052 0.000 1.886 12 T HN 0.444 nan 8.240 nan 0.000 0.833 13 Y N -0.316 119.979 120.300 -0.009 0.000 2.433 13 Y HA 0.576 5.124 4.550 -0.003 0.000 0.337 13 Y C -0.698 175.159 175.900 -0.072 0.000 1.026 13 Y CA -1.437 56.625 58.100 -0.063 0.000 1.037 13 Y CB 2.192 40.556 38.460 -0.158 0.000 1.245 13 Y HN 0.299 nan 8.280 nan 0.000 0.443 14 E N 5.365 125.054 120.200 -0.852 0.000 2.092 14 E HA 0.332 4.679 4.350 -0.005 0.000 0.271 14 E C -1.583 174.476 176.600 -0.901 0.000 0.919 14 E CA -0.407 55.640 56.400 -0.589 0.000 0.760 14 E CB 0.276 29.770 29.700 -0.343 0.000 1.106 14 E HN 0.477 nan 8.360 nan 0.000 0.408 15 F N 3.845 123.538 119.950 -0.428 0.000 2.572 15 F HA 0.062 4.585 4.527 -0.006 0.000 0.370 15 F C 1.433 177.140 175.800 -0.155 0.000 1.103 15 F CA 0.265 58.174 58.000 -0.152 0.000 1.286 15 F CB 0.721 39.743 39.000 0.038 0.000 1.105 15 F HN 0.532 nan 8.300 nan 0.000 0.583 16 K N 0.715 121.131 120.400 0.028 0.000 2.044 16 K HA -0.083 4.234 4.320 -0.005 0.000 0.204 16 K C 0.204 176.860 176.600 0.092 0.000 1.049 16 K CA 1.100 57.398 56.287 0.019 0.000 0.945 16 K CB -0.132 32.366 32.500 -0.004 0.000 0.724 16 K HN 0.406 nan 8.250 nan 0.000 0.440 17 D N 0.485 120.993 120.400 0.179 0.000 2.443 17 D HA 0.081 4.718 4.640 -0.005 0.000 0.221 17 D C 0.222 176.623 176.300 0.168 0.000 1.097 17 D CA -0.109 53.984 54.000 0.155 0.000 0.865 17 D CB 0.678 41.568 40.800 0.150 0.000 1.034 17 D HN -0.197 nan 8.370 nan 0.000 0.511 18 K N 2.642 123.096 120.400 0.090 0.000 2.147 18 K HA -0.077 4.240 4.320 -0.005 0.000 0.205 18 K C 1.183 177.758 176.600 -0.043 0.000 1.049 18 K CA 0.577 56.870 56.287 0.010 0.000 0.936 18 K CB -0.043 32.462 32.500 0.009 0.000 0.722 18 K HN 0.461 nan 8.250 nan 0.000 0.446 19 N N 1.210 119.923 118.700 0.021 0.000 2.289 19 N HA -0.136 4.601 4.740 -0.005 0.000 0.184 19 N C 1.731 177.294 175.510 0.089 0.000 1.016 19 N CA 0.525 53.606 53.050 0.052 0.000 0.872 19 N CB -0.126 38.406 38.487 0.075 0.000 0.973 19 N HN 0.077 nan 8.380 nan 0.000 0.433 20 L N 0.968 122.228 121.223 0.063 0.000 2.093 20 L HA -0.015 4.322 4.340 -0.005 0.000 0.208 20 L C 2.023 178.816 176.870 -0.129 0.000 1.085 20 L CA 1.090 55.977 54.840 0.077 0.000 0.755 20 L CB -0.776 41.382 42.059 0.165 0.000 0.904 20 L HN 0.035 nan 8.230 nan 0.000 0.435 21 L N -0.457 120.467 121.223 -0.499 0.000 2.056 21 L HA -0.155 4.182 4.340 -0.005 0.000 0.207 21 L C 2.361 179.068 176.870 -0.272 0.000 1.078 21 L CA 1.774 56.164 54.840 -0.749 0.000 0.749 21 L CB -0.604 40.760 42.059 -1.158 0.000 0.901 21 L HN 0.288 nan 8.230 nan 0.000 0.433 22 I N -0.928 119.566 120.570 -0.127 0.000 2.151 22 I HA -0.408 3.759 4.170 -0.005 0.000 0.243 22 I C 2.511 178.693 176.117 0.109 0.000 1.080 22 I CA 1.886 63.190 61.300 0.008 0.000 1.339 22 I CB -0.525 37.513 38.000 0.064 0.000 1.039 22 I HN 0.471 nan 8.210 nan 0.000 0.409 23 H N 0.468 119.558 119.070 0.033 0.000 2.319 23 H HA -0.203 4.350 4.556 -0.004 0.000 0.299 23 H C 2.302 177.559 175.328 -0.118 0.000 1.092 23 H CA 1.287 57.301 56.048 -0.055 0.000 1.302 23 H CB 0.148 29.847 29.762 -0.105 0.000 1.373 23 H HN 0.381 nan 8.280 nan 0.000 0.497 24 A N 0.389 123.222 122.820 0.021 0.000 2.019 24 A HA -0.099 4.218 4.320 -0.005 0.000 0.219 24 A C 2.172 179.746 177.584 -0.016 0.000 1.164 24 A CA 1.071 53.080 52.037 -0.047 0.000 0.644 24 A CB -0.421 18.534 19.000 -0.076 0.000 0.805 24 A HN 0.449 nan 8.150 nan 0.000 0.449 25 L N -0.175 121.042 121.223 -0.010 0.000 2.591 25 L HA 0.048 4.385 4.340 -0.005 0.000 0.228 25 L C 0.074 176.943 176.870 -0.001 0.000 1.133 25 L CA 0.052 54.891 54.840 -0.002 0.000 0.880 25 L CB -0.057 41.995 42.059 -0.013 0.000 1.033 25 L HN 0.103 nan 8.230 nan 0.000 0.450 26 T N 0.114 114.689 114.554 0.036 0.000 2.794 26 T HA 0.099 4.446 4.350 -0.005 0.000 0.304 26 T C 0.126 174.883 174.700 0.096 0.000 0.973 26 T CA -0.253 61.878 62.100 0.051 0.000 0.972 26 T CB -0.020 68.957 68.868 0.182 0.000 0.952 26 T HN 0.126 nan 8.240 nan 0.000 0.509 27 H N 3.568 122.642 119.070 0.006 0.000 2.771 27 H HA 0.037 4.589 4.556 -0.006 0.000 0.364 27 H C 1.428 176.824 175.328 0.113 0.000 1.133 27 H CA 0.218 56.296 56.048 0.049 0.000 1.423 27 H CB 0.907 30.689 29.762 0.034 0.000 1.425 27 H HN 0.664 nan 8.280 nan 0.000 0.606 28 K N 1.181 121.196 120.400 -0.642 0.000 2.360 28 K HA -0.127 4.190 4.320 -0.005 0.000 0.201 28 K C 1.636 178.158 176.600 -0.130 0.000 1.046 28 K CA 1.518 57.606 56.287 -0.331 0.000 0.940 28 K CB 0.010 32.309 32.500 -0.334 0.000 0.748 28 K HN 0.442 nan 8.250 nan 0.000 0.465 29 S N -0.155 115.537 115.700 -0.012 0.000 2.489 29 S HA -0.075 4.392 4.470 -0.005 0.000 0.228 29 S C 1.646 176.395 174.600 0.248 0.000 0.995 29 S CA 0.043 58.370 58.200 0.212 0.000 0.934 29 S CB -0.447 62.987 63.200 0.390 0.000 0.771 29 S HN 0.390 nan 8.310 nan 0.000 0.522 30 F N 2.407 122.420 119.950 0.104 0.000 2.118 30 F HA 0.388 4.911 4.527 -0.005 0.000 0.293 30 F C 0.864 176.704 175.800 0.067 0.000 1.102 30 F CA 0.614 58.672 58.000 0.096 0.000 1.247 30 F CB 0.066 39.137 39.000 0.118 0.000 1.017 30 F HN 0.154 nan 8.300 nan 0.000 0.475 31 K N 0.512 120.976 120.400 0.108 0.000 2.535 31 K HA 0.261 4.578 4.320 -0.005 0.000 0.251 31 K C -1.174 175.463 176.600 0.061 0.000 0.942 31 K CA -0.892 55.388 56.287 -0.012 0.000 0.798 31 K CB 1.658 34.181 32.500 0.038 0.000 1.267 31 K HN -0.220 nan 8.250 nan 0.000 0.434 32 K N 1.683 122.091 120.400 0.013 0.000 2.489 32 K HA 0.058 4.375 4.320 -0.005 0.000 0.278 32 K C -0.419 176.218 176.600 0.062 0.000 1.000 32 K CA 1.256 57.560 56.287 0.028 0.000 1.012 32 K CB 0.248 32.749 32.500 0.003 0.000 0.903 32 K HN 0.715 nan 8.250 nan 0.000 0.485 33 S N 1.704 117.445 115.700 0.068 0.000 3.445 33 S HA -0.262 4.205 4.470 -0.005 0.000 0.319 33 S C -0.785 173.917 174.600 0.170 0.000 1.209 33 S CA 1.375 59.627 58.200 0.087 0.000 0.934 33 S CB -2.003 61.235 63.200 0.064 0.000 0.999 33 S HN 0.663 nan 8.310 nan 0.000 0.582 34 Y N 1.469 121.780 120.300 0.020 0.000 2.301 34 Y HA 0.523 5.071 4.550 -0.004 0.000 0.325 34 Y C -0.653 175.290 175.900 0.073 0.000 1.103 34 Y CA -0.482 57.627 58.100 0.014 0.000 1.182 34 Y CB 0.754 39.173 38.460 -0.068 0.000 1.139 34 Y HN 0.397 nan 8.280 nan 0.000 0.443 35 N N 1.208 119.859 118.700 -0.080 0.000 3.106 35 N HA 0.232 4.969 4.740 -0.005 0.000 0.253 35 N C -0.948 174.558 175.510 -0.008 0.000 1.506 35 N CA -0.768 52.276 53.050 -0.010 0.000 0.876 35 N CB 0.292 38.782 38.487 0.005 0.000 1.452 35 N HN 0.315 nan 8.380 nan 0.000 0.542 36 N N -0.777 117.916 118.700 -0.011 0.000 2.383 36 N HA 0.010 4.746 4.740 -0.005 0.000 0.192 36 N C 0.056 175.531 175.510 -0.059 0.000 1.141 36 N CA 0.288 53.303 53.050 -0.058 0.000 0.851 36 N CB -0.064 38.413 38.487 -0.016 0.000 0.976 36 N HN 0.559 nan 8.380 nan 0.000 0.465 37 E N 1.275 121.449 120.200 -0.044 0.000 2.077 37 E HA -0.104 4.243 4.350 -0.005 0.000 0.193 37 E C 1.584 178.187 176.600 0.005 0.000 0.989 37 E CA 0.833 57.224 56.400 -0.015 0.000 0.800 37 E CB -0.079 29.605 29.700 -0.026 0.000 0.746 37 E HN 0.523 nan 8.360 nan 0.000 0.452 38 R N 0.424 120.901 120.500 -0.038 0.000 2.075 38 R HA -0.023 4.314 4.340 -0.005 0.000 0.232 38 R C 2.650 178.977 176.300 0.046 0.000 1.126 38 R CA 0.784 56.879 56.100 -0.010 0.000 0.963 38 R CB -0.327 29.937 30.300 -0.060 0.000 0.858 38 R HN 0.116 nan 8.270 nan 0.000 0.435 39 L N 0.659 121.841 121.223 -0.068 0.000 2.083 39 L HA -0.183 4.154 4.340 -0.005 0.000 0.209 39 L C 2.669 179.537 176.870 -0.002 0.000 1.083 39 L CA 1.323 56.126 54.840 -0.061 0.000 0.752 39 L CB -0.444 41.516 42.059 -0.164 0.000 0.899 39 L HN 0.324 nan 8.230 nan 0.000 0.433 40 E N 0.348 120.557 120.200 0.015 0.000 2.077 40 E HA -0.293 4.054 4.350 -0.005 0.000 0.193 40 E C 2.207 178.852 176.600 0.075 0.000 0.989 40 E CA 1.470 57.892 56.400 0.038 0.000 0.800 40 E CB -0.183 29.548 29.700 0.052 0.000 0.746 40 E HN 0.406 nan 8.360 nan 0.000 0.452 41 F N 1.297 121.230 119.950 -0.027 0.000 2.095 41 F HA -0.233 4.290 4.527 -0.008 0.000 0.298 41 F C 2.117 177.901 175.800 -0.026 0.000 1.104 41 F CA 1.541 59.529 58.000 -0.019 0.000 1.232 41 F CB -0.432 38.554 39.000 -0.022 0.000 0.987 41 F HN 0.153 nan 8.300 nan 0.000 0.475 42 L N 0.876 122.098 121.223 -0.003 0.000 2.017 42 L HA 0.025 4.362 4.340 -0.005 0.000 0.208 42 L C 2.509 179.272 176.870 -0.178 0.000 1.073 42 L CA 2.300 57.066 54.840 -0.125 0.000 0.745 42 L CB -1.602 40.474 42.059 0.028 0.000 0.894 42 L HN 0.241 nan 8.230 nan 0.000 0.432 43 G N -1.363 107.377 108.800 -0.100 0.000 2.422 43 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.218 43 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.218 43 G C 1.311 176.150 174.900 -0.102 0.000 1.146 43 G CA 0.930 45.971 45.100 -0.098 0.000 0.769 43 G HN 0.511 nan 8.290 nan 0.000 0.547 44 D N 0.551 120.893 120.400 -0.096 0.000 2.117 44 D HA 0.022 4.659 4.640 -0.005 0.000 0.197 44 D C 2.682 178.924 176.300 -0.097 0.000 0.987 44 D CA 1.413 55.384 54.000 -0.049 0.000 0.829 44 D CB -0.240 40.540 40.800 -0.033 0.000 0.961 44 D HN 0.240 nan 8.370 nan 0.000 0.460 45 A N -0.247 122.440 122.820 -0.222 0.000 1.898 45 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 45 A C 2.469 179.973 177.584 -0.133 0.000 1.181 45 A CA 1.440 53.345 52.037 -0.221 0.000 0.620 45 A CB -0.818 17.972 19.000 -0.350 0.000 0.819 45 A HN 0.206 nan 8.150 nan 0.000 0.442 46 V N 0.079 119.908 119.914 -0.143 0.000 2.287 46 V HA -0.284 3.833 4.120 -0.005 0.000 0.248 46 V C 2.573 178.711 176.094 0.072 0.000 1.053 46 V CA 2.122 64.399 62.300 -0.038 0.000 1.027 46 V CB -0.796 30.968 31.823 -0.099 0.000 0.646 46 V HN 0.568 nan 8.190 nan 0.000 0.447 47 L N -0.379 120.859 121.223 0.024 0.000 2.093 47 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 47 L C 2.337 179.281 176.870 0.123 0.000 1.085 47 L CA 1.419 56.307 54.840 0.079 0.000 0.755 47 L CB -0.658 41.459 42.059 0.097 0.000 0.904 47 L HN 0.320 nan 8.230 nan 0.000 0.435 48 D N -0.208 120.242 120.400 0.083 0.000 2.144 48 D HA -0.175 4.462 4.640 -0.005 0.000 0.199 48 D C 2.012 178.361 176.300 0.082 0.000 0.984 48 D CA 1.056 55.097 54.000 0.069 0.000 0.834 48 D CB 0.037 40.846 40.800 0.016 0.000 0.955 48 D HN 0.132 nan 8.370 nan 0.000 0.465 49 L N 0.177 121.451 121.223 0.086 0.000 2.095 49 L HA -0.063 4.274 4.340 -0.005 0.000 0.204 49 L C 2.204 179.222 176.870 0.247 0.000 1.080 49 L CA 1.097 56.002 54.840 0.110 0.000 0.759 49 L CB -0.510 41.552 42.059 0.004 0.000 0.914 49 L HN -0.152 nan 8.230 nan 0.000 0.439 50 V N -0.818 119.277 119.914 0.302 0.000 2.252 50 V HA -0.319 3.798 4.120 -0.005 0.000 0.249 50 V C 2.490 178.720 176.094 0.228 0.000 1.056 50 V CA 1.983 64.431 62.300 0.246 0.000 1.022 50 V CB -0.632 31.240 31.823 0.083 0.000 0.641 50 V HN 0.350 nan 8.190 nan 0.000 0.445 51 V N 0.534 120.567 119.914 0.198 0.000 2.379 51 V HA -0.092 4.025 4.120 -0.005 0.000 0.245 51 V C 2.619 178.875 176.094 0.269 0.000 1.044 51 V CA 1.921 64.358 62.300 0.230 0.000 1.036 51 V CB -1.322 30.608 31.823 0.178 0.000 0.664 51 V HN 0.608 nan 8.190 nan 0.000 0.453 52 G N -0.397 108.523 108.800 0.201 0.000 2.440 52 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.218 52 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.218 52 G C 1.536 176.583 174.900 0.245 0.000 1.154 52 G CA 1.060 46.271 45.100 0.184 0.000 0.767 52 G HN 0.578 nan 8.290 nan 0.000 0.552 53 E N -0.744 119.605 120.200 0.250 0.000 2.047 53 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 53 E C 2.099 178.973 176.600 0.457 0.000 0.987 53 E CA 0.827 57.408 56.400 0.303 0.000 0.799 53 E CB -0.350 29.520 29.700 0.284 0.000 0.752 53 E HN 0.482 nan 8.360 nan 0.000 0.449 54 Y N 1.382 121.847 120.300 0.273 0.000 2.114 54 Y HA -0.246 4.299 4.550 -0.008 0.000 0.282 54 Y C 1.947 178.032 175.900 0.308 0.000 1.165 54 Y CA 1.961 60.211 58.100 0.250 0.000 1.148 54 Y CB -0.292 38.277 38.460 0.182 0.000 0.972 54 Y HN 0.046 nan 8.280 nan 0.000 0.504 55 L N -1.416 120.004 121.223 0.327 0.000 2.056 55 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 55 L C 2.377 179.425 176.870 0.297 0.000 1.078 55 L CA 1.392 56.417 54.840 0.309 0.000 0.749 55 L CB -0.825 41.397 42.059 0.271 0.000 0.901 55 L HN 0.286 nan 8.230 nan 0.000 0.433 56 F N 0.368 120.386 119.950 0.114 0.000 2.091 56 F HA -0.329 4.192 4.527 -0.011 0.000 0.299 56 F C 2.767 178.527 175.800 -0.066 0.000 1.103 56 F CA 1.861 59.864 58.000 0.005 0.000 1.228 56 F CB -0.195 38.771 39.000 -0.057 0.000 0.984 56 F HN 0.137 nan 8.300 nan 0.000 0.477 57 H N -0.283 118.941 119.070 0.257 0.000 2.363 57 H HA -0.101 4.452 4.556 -0.004 0.000 0.301 57 H C 2.189 177.451 175.328 -0.110 0.000 1.074 57 H CA 1.576 57.673 56.048 0.081 0.000 1.354 57 H CB -0.332 29.487 29.762 0.095 0.000 1.397 57 H HN 0.312 nan 8.280 nan 0.000 0.516 58 K N 0.270 120.616 120.400 -0.090 0.000 2.217 58 K HA -0.062 4.255 4.320 -0.005 0.000 0.202 58 K C -0.303 175.931 176.600 -0.610 0.000 1.051 58 K CA 0.690 56.733 56.287 -0.408 0.000 0.952 58 K CB 0.254 32.364 32.500 -0.651 0.000 0.736 58 K HN 0.018 nan 8.250 nan 0.000 0.453 59 F N -0.088 119.783 119.950 -0.132 0.000 2.523 59 F HA 0.366 4.894 4.527 0.001 0.000 0.322 59 F C 0.716 176.402 175.800 -0.192 0.000 1.361 59 F CA -0.711 57.212 58.000 -0.127 0.000 1.151 59 F CB 1.118 40.060 39.000 -0.097 0.000 1.391 59 F HN -0.061 nan 8.300 nan 0.000 0.566 60 A N 0.503 123.255 122.820 -0.113 0.000 2.070 60 A HA -0.126 4.191 4.320 -0.005 0.000 0.220 60 A C 1.902 179.369 177.584 -0.194 0.000 1.159 60 A CA 1.433 53.338 52.037 -0.220 0.000 0.656 60 A CB -0.186 18.714 19.000 -0.166 0.000 0.800 60 A HN 0.496 nan 8.150 nan 0.000 0.453 61 K N 0.125 120.468 120.400 -0.094 0.000 2.358 61 K HA 0.167 4.483 4.320 -0.005 0.000 0.200 61 K C -0.834 175.738 176.600 -0.047 0.000 1.030 61 K CA -0.131 56.113 56.287 -0.072 0.000 1.097 61 K CB 0.388 32.863 32.500 -0.042 0.000 0.862 61 K HN 0.258 nan 8.250 nan 0.000 0.534 62 D N 1.454 121.838 120.400 -0.026 0.000 2.389 62 D HA 0.184 4.821 4.640 -0.005 0.000 0.247 62 D C -0.004 176.260 176.300 -0.061 0.000 1.128 62 D CA 0.075 54.058 54.000 -0.028 0.000 0.884 62 D CB 1.009 41.794 40.800 -0.025 0.000 1.194 62 D HN 0.218 nan 8.370 nan 0.000 0.441 63 A N 2.071 124.861 122.820 -0.050 0.000 2.346 63 A HA 0.067 4.384 4.320 -0.005 0.000 0.252 63 A C 1.508 179.068 177.584 -0.040 0.000 1.089 63 A CA -0.334 51.678 52.037 -0.043 0.000 0.797 63 A CB 0.337 19.317 19.000 -0.033 0.000 1.047 63 A HN 0.675 nan 8.150 nan 0.000 0.494 64 E N 0.981 121.169 120.200 -0.021 0.000 2.097 64 E HA -0.200 4.147 4.350 -0.005 0.000 0.196 64 E C 1.848 178.433 176.600 -0.025 0.000 1.000 64 E CA 1.940 58.335 56.400 -0.009 0.000 0.804 64 E CB -0.614 29.089 29.700 0.006 0.000 0.740 64 E HN 0.817 nan 8.360 nan 0.000 0.454 65 G N 0.856 109.637 108.800 -0.031 0.000 2.440 65 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 65 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 65 G C 1.356 176.219 174.900 -0.061 0.000 1.154 65 G CA 1.024 46.100 45.100 -0.039 0.000 0.767 65 G HN 0.266 nan 8.290 nan 0.000 0.552 66 D N 0.295 120.650 120.400 -0.076 0.000 2.149 66 D HA -0.001 4.636 4.640 -0.005 0.000 0.201 66 D C 2.707 178.908 176.300 -0.166 0.000 0.972 66 D CA 0.276 54.203 54.000 -0.121 0.000 0.835 66 D CB -0.209 40.517 40.800 -0.122 0.000 0.966 66 D HN 0.283 nan 8.370 nan 0.000 0.476 67 L N 0.324 121.472 121.223 -0.125 0.000 2.046 67 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 67 L C 2.527 179.353 176.870 -0.073 0.000 1.077 67 L CA 0.903 55.680 54.840 -0.104 0.000 0.747 67 L CB -0.448 41.601 42.059 -0.017 0.000 0.896 67 L HN -0.003 nan 8.230 nan 0.000 0.432 68 S N -0.218 115.450 115.700 -0.054 0.000 2.368 68 S HA -0.180 4.287 4.470 -0.005 0.000 0.225 68 S C 2.030 176.591 174.600 -0.064 0.000 1.030 68 S CA 1.294 59.468 58.200 -0.043 0.000 0.999 68 S CB 0.012 63.192 63.200 -0.034 0.000 0.844 68 S HN 0.312 nan 8.310 nan 0.000 0.459 69 K N 0.454 120.803 120.400 -0.084 0.000 2.026 69 K HA -0.017 4.300 4.320 -0.005 0.000 0.208 69 K C 2.126 178.658 176.600 -0.113 0.000 1.048 69 K CA 1.361 57.591 56.287 -0.094 0.000 0.929 69 K CB -0.409 32.032 32.500 -0.099 0.000 0.713 69 K HN 0.373 nan 8.250 nan 0.000 0.439 70 L N 0.516 121.647 121.223 -0.153 0.000 2.046 70 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 70 L C 2.725 179.547 176.870 -0.080 0.000 1.077 70 L CA 1.186 55.930 54.840 -0.160 0.000 0.747 70 L CB -0.350 41.524 42.059 -0.308 0.000 0.896 70 L HN 0.174 nan 8.230 nan 0.000 0.432 71 R N 0.254 120.722 120.500 -0.053 0.000 2.081 71 R HA -0.166 4.171 4.340 -0.005 0.000 0.235 71 R C 2.322 178.582 176.300 -0.066 0.000 1.131 71 R CA 1.393 57.482 56.100 -0.018 0.000 0.960 71 R CB -0.259 30.047 30.300 0.009 0.000 0.856 71 R HN 0.334 nan 8.270 nan 0.000 0.436 72 A N 0.507 123.277 122.820 -0.084 0.000 2.019 72 A HA -0.080 4.237 4.320 -0.005 0.000 0.219 72 A C 2.252 179.745 177.584 -0.152 0.000 1.164 72 A CA 1.545 53.514 52.037 -0.112 0.000 0.644 72 A CB -0.611 18.333 19.000 -0.092 0.000 0.805 72 A HN 0.536 nan 8.150 nan 0.000 0.449 73 A N -0.950 121.785 122.820 -0.142 0.000 2.067 73 A HA 0.157 4.474 4.320 -0.005 0.000 0.219 73 A C 2.031 179.460 177.584 -0.258 0.000 1.158 73 A CA 1.327 53.258 52.037 -0.178 0.000 0.661 73 A CB -0.283 18.635 19.000 -0.137 0.000 0.801 73 A HN 0.479 nan 8.150 nan 0.000 0.452 74 L N -1.699 119.395 121.223 -0.214 0.000 2.349 74 L HA 0.080 4.417 4.340 -0.005 0.000 0.200 74 L C 1.548 178.200 176.870 -0.363 0.000 1.064 74 L CA 0.275 54.978 54.840 -0.228 0.000 0.821 74 L CB 0.152 42.194 42.059 -0.030 0.000 1.027 74 L HN 0.093 nan 8.230 nan 0.000 0.476 75 V N 1.415 121.119 119.914 -0.350 0.000 3.602 75 V HA -0.016 4.101 4.120 -0.005 0.000 0.289 75 V C 0.311 175.931 176.094 -0.789 0.000 1.265 75 V CA 0.053 61.992 62.300 -0.602 0.000 1.202 75 V CB -1.771 29.970 31.823 -0.136 0.000 1.012 75 V HN 0.551 nan 8.190 nan 0.000 0.431 76 N N -0.844 117.453 118.700 -0.672 0.000 2.463 76 N HA 0.106 4.843 4.740 -0.005 0.000 0.270 76 N C 1.084 176.331 175.510 -0.439 0.000 1.205 76 N CA -0.424 52.364 53.050 -0.437 0.000 0.974 76 N CB 0.628 38.946 38.487 -0.281 0.000 1.197 76 N HN 0.171 nan 8.380 nan 0.000 0.504 77 E N 0.221 120.313 120.200 -0.180 0.000 2.058 77 E HA -0.342 4.005 4.350 -0.005 0.000 0.194 77 E C 1.455 178.050 176.600 -0.008 0.000 0.997 77 E CA 1.275 57.654 56.400 -0.035 0.000 0.801 77 E CB -0.009 29.693 29.700 0.003 0.000 0.746 77 E HN 0.695 nan 8.360 nan 0.000 0.450 78 K N 0.263 120.632 120.400 -0.052 0.000 2.032 78 K HA -0.178 4.139 4.320 -0.005 0.000 0.209 78 K C 2.359 178.970 176.600 0.019 0.000 1.048 78 K CA 1.623 57.900 56.287 -0.016 0.000 0.927 78 K CB -0.314 32.160 32.500 -0.044 0.000 0.712 78 K HN 0.040 nan 8.250 nan 0.000 0.441 79 S N -0.251 115.394 115.700 -0.092 0.000 2.353 79 S HA -0.140 4.327 4.470 -0.005 0.000 0.222 79 S C 1.828 176.617 174.600 0.314 0.000 1.035 79 S CA 1.247 59.409 58.200 -0.063 0.000 1.025 79 S CB -0.376 62.584 63.200 -0.401 0.000 0.902 79 S HN 0.355 nan 8.310 nan 0.000 0.440 80 F N 1.953 121.964 119.950 0.103 0.000 2.234 80 F HA 0.225 4.750 4.527 -0.004 0.000 0.299 80 F C 2.702 178.561 175.800 0.099 0.000 1.087 80 F CA 0.114 58.179 58.000 0.108 0.000 1.340 80 F CB -1.534 37.504 39.000 0.063 0.000 1.031 80 F HN 0.310 nan 8.300 nan 0.000 0.500 81 A N -0.131 122.848 122.820 0.266 0.000 1.933 81 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 81 A C 2.352 180.032 177.584 0.160 0.000 1.175 81 A CA 1.740 53.879 52.037 0.170 0.000 0.628 81 A CB -0.710 18.361 19.000 0.118 0.000 0.814 81 A HN 0.332 nan 8.150 nan 0.000 0.444 82 K N -0.173 120.350 120.400 0.205 0.000 2.026 82 K HA -0.100 4.216 4.320 -0.005 0.000 0.208 82 K C 1.808 178.494 176.600 0.142 0.000 1.048 82 K CA 1.651 58.054 56.287 0.194 0.000 0.929 82 K CB -0.330 32.361 32.500 0.319 0.000 0.713 82 K HN 0.492 nan 8.250 nan 0.000 0.439 83 I N 1.064 121.751 120.570 0.194 0.000 2.179 83 I HA -0.275 3.892 4.170 -0.005 0.000 0.242 83 I C 2.530 178.686 176.117 0.065 0.000 1.088 83 I CA 1.231 62.587 61.300 0.094 0.000 1.357 83 I CB -0.432 37.656 38.000 0.146 0.000 1.051 83 I HN 0.280 nan 8.210 nan 0.000 0.409 84 A N 1.029 123.905 122.820 0.093 0.000 1.883 84 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 84 A C 2.081 179.707 177.584 0.072 0.000 1.186 84 A CA 2.044 54.123 52.037 0.072 0.000 0.624 84 A CB -0.740 18.309 19.000 0.083 0.000 0.822 84 A HN 0.430 nan 8.150 nan 0.000 0.444 85 N N 0.414 119.158 118.700 0.072 0.000 2.223 85 N HA -0.140 4.597 4.740 -0.005 0.000 0.185 85 N C 2.027 177.565 175.510 0.048 0.000 1.016 85 N CA 1.712 54.798 53.050 0.059 0.000 0.863 85 N CB -0.418 38.102 38.487 0.055 0.000 0.983 85 N HN 0.671 nan 8.380 nan 0.000 0.429 86 S N 0.302 116.022 115.700 0.033 0.000 2.447 86 S HA -0.007 4.460 4.470 -0.005 0.000 0.233 86 S C 1.738 176.354 174.600 0.027 0.000 1.006 86 S CA 0.546 58.754 58.200 0.012 0.000 0.957 86 S CB -0.340 62.844 63.200 -0.028 0.000 0.773 86 S HN 0.267 nan 8.310 nan 0.000 0.507 87 L N 0.907 122.157 121.223 0.045 0.000 2.607 87 L HA 0.266 4.603 4.340 -0.005 0.000 0.228 87 L C 0.094 177.053 176.870 0.148 0.000 1.123 87 L CA -0.214 54.664 54.840 0.064 0.000 0.890 87 L CB -0.671 41.410 42.059 0.035 0.000 1.103 87 L HN 0.181 nan 8.230 nan 0.000 0.468 88 N N 0.176 118.956 118.700 0.134 0.000 2.708 88 N HA -0.231 4.506 4.740 -0.005 0.000 0.249 88 N C 1.041 176.699 175.510 0.247 0.000 1.097 88 N CA 0.607 53.751 53.050 0.157 0.000 0.710 88 N CB -1.505 37.082 38.487 0.168 0.000 1.032 88 N HN 0.366 nan 8.380 nan 0.000 0.551 89 L N -0.531 120.823 121.223 0.219 0.000 2.079 89 L HA -0.159 4.178 4.340 -0.005 0.000 0.210 89 L C 2.573 179.564 176.870 0.202 0.000 1.081 89 L CA 1.967 56.969 54.840 0.271 0.000 0.752 89 L CB -0.650 41.489 42.059 0.134 0.000 0.896 89 L HN 0.459 nan 8.230 nan 0.000 0.433 90 G N -0.287 108.564 108.800 0.085 0.000 2.475 90 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.220 90 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.220 90 G C 1.051 175.916 174.900 -0.058 0.000 1.125 90 G CA 0.941 46.048 45.100 0.013 0.000 0.755 90 G HN 0.351 nan 8.290 nan 0.000 0.565 91 D N 0.043 120.353 120.400 -0.149 0.000 2.219 91 D HA -0.029 4.608 4.640 -0.005 0.000 0.205 91 D C 1.670 177.653 176.300 -0.528 0.000 0.970 91 D CA 0.646 54.400 54.000 -0.411 0.000 0.851 91 D CB -0.192 40.188 40.800 -0.700 0.000 0.943 91 D HN 0.476 nan 8.370 nan 0.000 0.488 92 F N -0.021 119.906 119.950 -0.038 0.000 2.717 92 F HA 0.288 4.812 4.527 -0.006 0.000 0.297 92 F C 1.029 176.782 175.800 -0.080 0.000 1.113 92 F CA -0.411 57.557 58.000 -0.052 0.000 1.319 92 F CB 0.203 39.178 39.000 -0.042 0.000 1.097 92 F HN -0.240 nan 8.300 nan 0.000 0.595 93 I N 2.433 123.040 120.570 0.061 0.000 2.533 93 I HA 0.014 4.181 4.170 -0.005 0.000 0.284 93 I C -0.257 175.790 176.117 -0.116 0.000 1.109 93 I CA -0.042 61.252 61.300 -0.011 0.000 1.412 93 I CB 0.550 38.551 38.000 0.001 0.000 1.396 93 I HN -0.115 nan 8.210 nan 0.000 0.543 94 L N 8.400 129.483 121.223 -0.235 0.000 2.276 94 L HA 0.547 4.884 4.340 -0.005 0.000 0.286 94 L C 0.039 176.636 176.870 -0.456 0.000 1.061 94 L CA -0.181 54.304 54.840 -0.592 0.000 0.807 94 L CB 0.650 42.028 42.059 -1.135 0.000 1.177 94 L HN 0.662 nan 8.230 nan 0.000 0.429 95 M N 1.179 120.643 119.600 -0.228 0.000 2.644 95 M HA 0.514 4.991 4.480 -0.005 0.000 0.273 95 M C -0.418 176.091 176.300 0.348 0.000 1.253 95 M CA -0.799 54.596 55.300 0.159 0.000 0.852 95 M CB 2.124 34.741 32.600 0.029 0.000 1.708 95 M HN 0.411 nan 8.290 nan 0.000 0.471 96 S N 0.508 116.415 115.700 0.345 0.000 2.589 96 S HA 0.267 4.734 4.470 -0.005 0.000 0.265 96 S C 0.924 175.609 174.600 0.142 0.000 1.342 96 S CA -0.411 57.932 58.200 0.239 0.000 1.005 96 S CB 0.998 64.296 63.200 0.163 0.000 0.909 96 S HN 0.596 nan 8.310 nan 0.000 0.555 97 V N 2.125 122.102 119.914 0.104 0.000 2.287 97 V HA -0.218 3.899 4.120 -0.005 0.000 0.248 97 V C 2.979 179.102 176.094 0.047 0.000 1.053 97 V CA 2.459 64.798 62.300 0.064 0.000 1.027 97 V CB -1.857 29.994 31.823 0.046 0.000 0.646 97 V HN 1.031 nan 8.190 nan 0.000 0.447 98 A N -0.163 122.687 122.820 0.050 0.000 1.877 98 A HA -0.264 4.052 4.320 -0.005 0.000 0.216 98 A C 2.206 179.811 177.584 0.036 0.000 1.186 98 A CA 2.103 54.164 52.037 0.039 0.000 0.620 98 A CB -0.538 18.488 19.000 0.042 0.000 0.822 98 A HN 0.559 nan 8.150 nan 0.000 0.443 99 E N 0.132 120.361 120.200 0.050 0.000 2.077 99 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 99 E C 1.931 178.522 176.600 -0.016 0.000 0.989 99 E CA 1.772 58.184 56.400 0.020 0.000 0.800 99 E CB -0.300 29.419 29.700 0.031 0.000 0.746 99 E HN 0.709 nan 8.360 nan 0.000 0.452 100 E N -0.341 119.857 120.200 -0.002 0.000 2.051 100 E HA -0.208 4.138 4.350 -0.005 0.000 0.192 100 E C 1.680 178.274 176.600 -0.010 0.000 0.991 100 E CA 1.361 57.752 56.400 -0.015 0.000 0.799 100 E CB -0.123 29.576 29.700 -0.001 0.000 0.748 100 E HN 0.212 nan 8.360 nan 0.000 0.449 101 N N 1.004 119.706 118.700 0.003 0.000 2.272 101 N HA -0.119 4.618 4.740 -0.005 0.000 0.185 101 N C 0.842 176.352 175.510 -0.000 0.000 1.014 101 N CA 0.803 53.855 53.050 0.002 0.000 0.870 101 N CB -0.311 38.181 38.487 0.009 0.000 0.975 101 N HN 0.192 nan 8.380 nan 0.000 0.433 102 N N 0.063 118.763 118.700 -0.000 0.000 2.434 102 N HA 0.089 4.826 4.740 -0.005 0.000 0.196 102 N C 0.756 176.260 175.510 -0.010 0.000 1.183 102 N CA 0.550 53.599 53.050 -0.001 0.000 0.849 102 N CB 0.176 38.666 38.487 0.006 0.000 0.992 102 N HN 0.299 nan 8.380 nan 0.000 0.460 103 G N -0.369 108.421 108.800 -0.017 0.000 2.137 103 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.237 103 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.237 103 G C 1.156 176.033 174.900 -0.039 0.000 1.002 103 G CA 0.295 45.381 45.100 -0.022 0.000 0.702 103 G HN 0.462 nan 8.290 nan 0.000 0.515 104 G N 0.253 109.016 108.800 -0.063 0.000 2.442 104 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.219 104 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.219 104 G C 1.538 176.374 174.900 -0.106 0.000 1.141 104 G CA 1.460 46.489 45.100 -0.118 0.000 0.763 104 G HN 0.602 nan 8.290 nan 0.000 0.554 105 K N 0.221 120.574 120.400 -0.077 0.000 2.442 105 K HA 0.001 4.318 4.320 -0.005 0.000 0.198 105 K C 1.815 178.397 176.600 -0.030 0.000 1.042 105 K CA 0.912 57.165 56.287 -0.056 0.000 0.958 105 K CB 0.082 32.550 32.500 -0.053 0.000 0.766 105 K HN 0.417 nan 8.250 nan 0.000 0.474 106 E N 0.190 120.374 120.200 -0.026 0.000 2.498 106 E HA 0.051 4.398 4.350 -0.005 0.000 0.203 106 E C -0.521 176.079 176.600 -0.000 0.000 1.013 106 E CA -0.061 56.334 56.400 -0.008 0.000 0.927 106 E CB 0.567 30.263 29.700 -0.008 0.000 1.012 106 E HN 0.074 nan 8.360 nan 0.000 0.482 107 K N 2.463 122.857 120.400 -0.010 0.000 2.339 107 K HA 0.063 4.380 4.320 -0.005 0.000 0.286 107 K C -1.742 174.871 176.600 0.023 0.000 1.050 107 K CA -1.448 54.840 56.287 0.003 0.000 0.956 107 K CB 0.937 33.431 32.500 -0.009 0.000 0.990 107 K HN -0.104 nan 8.250 nan 0.000 0.475 108 P HA -0.204 nan 4.420 nan 0.000 0.218 108 P C 1.140 178.480 177.300 0.067 0.000 1.149 108 P CA 1.229 64.361 63.100 0.053 0.000 0.817 108 P CB 0.174 31.903 31.700 0.048 0.000 0.785 109 S N -0.129 115.607 115.700 0.060 0.000 2.368 109 S HA -0.128 4.339 4.470 -0.005 0.000 0.225 109 S C 2.121 176.777 174.600 0.093 0.000 1.030 109 S CA 0.956 59.203 58.200 0.077 0.000 0.999 109 S CB -1.601 61.642 63.200 0.072 0.000 0.844 109 S HN 0.062 nan 8.310 nan 0.000 0.459 110 I N 1.290 121.905 120.570 0.075 0.000 2.252 110 I HA -0.110 4.057 4.170 -0.005 0.000 0.245 110 I C 2.475 178.637 176.117 0.076 0.000 1.102 110 I CA 1.047 62.397 61.300 0.083 0.000 1.385 110 I CB -0.394 37.595 38.000 -0.017 0.000 1.064 110 I HN 0.275 nan 8.210 nan 0.000 0.414 111 L N -0.209 121.052 121.223 0.063 0.000 2.017 111 L HA -0.233 4.104 4.340 -0.005 0.000 0.208 111 L C 2.773 179.697 176.870 0.091 0.000 1.073 111 L CA 1.533 56.416 54.840 0.071 0.000 0.745 111 L CB -0.627 41.474 42.059 0.071 0.000 0.894 111 L HN 0.221 nan 8.230 nan 0.000 0.432 112 S N -0.350 115.425 115.700 0.125 0.000 2.359 112 S HA -0.221 4.246 4.470 -0.005 0.000 0.224 112 S C 1.676 176.353 174.600 0.127 0.000 1.035 112 S CA 1.754 60.063 58.200 0.182 0.000 1.018 112 S CB -0.252 63.087 63.200 0.232 0.000 0.876 112 S HN 0.388 nan 8.310 nan 0.000 0.448 113 D N 1.289 121.756 120.400 0.111 0.000 2.117 113 D HA -0.009 4.628 4.640 -0.005 0.000 0.197 113 D C 2.225 178.554 176.300 0.048 0.000 0.987 113 D CA 1.371 55.423 54.000 0.087 0.000 0.829 113 D CB -0.680 40.181 40.800 0.101 0.000 0.961 113 D HN 0.496 nan 8.370 nan 0.000 0.460 114 A N 1.103 123.954 122.820 0.051 0.000 1.933 114 A HA -0.105 4.212 4.320 -0.005 0.000 0.218 114 A C 2.113 179.690 177.584 -0.012 0.000 1.175 114 A CA 0.746 52.798 52.037 0.026 0.000 0.628 114 A CB -0.610 18.415 19.000 0.041 0.000 0.814 114 A HN 0.266 nan 8.150 nan 0.000 0.444 115 L N -0.019 121.188 121.223 -0.027 0.000 2.093 115 L HA -0.130 4.206 4.340 -0.005 0.000 0.208 115 L C 2.062 178.830 176.870 -0.172 0.000 1.085 115 L CA 2.262 57.044 54.840 -0.096 0.000 0.755 115 L CB -0.994 40.995 42.059 -0.115 0.000 0.904 115 L HN 0.531 nan 8.230 nan 0.000 0.435 116 E N 0.077 120.180 120.200 -0.162 0.000 2.077 116 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 116 E C 2.220 178.768 176.600 -0.087 0.000 0.989 116 E CA 1.269 57.575 56.400 -0.157 0.000 0.800 116 E CB -0.097 29.570 29.700 -0.056 0.000 0.746 116 E HN 0.623 nan 8.360 nan 0.000 0.452 117 A N 1.184 123.975 122.820 -0.048 0.000 1.902 117 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 117 A C 2.166 179.732 177.584 -0.029 0.000 1.181 117 A CA 1.100 53.113 52.037 -0.039 0.000 0.623 117 A CB -0.605 18.373 19.000 -0.037 0.000 0.818 117 A HN 0.146 nan 8.150 nan 0.000 0.443 118 I N -0.020 120.535 120.570 -0.025 0.000 2.179 118 I HA -0.245 3.922 4.170 -0.005 0.000 0.242 118 I C 2.148 178.286 176.117 0.034 0.000 1.088 118 I CA 0.968 62.287 61.300 0.032 0.000 1.357 118 I CB -0.289 37.724 38.000 0.021 0.000 1.051 118 I HN 0.248 nan 8.210 nan 0.000 0.409 119 I N 0.936 121.476 120.570 -0.050 0.000 2.226 119 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 119 I C 2.718 178.813 176.117 -0.037 0.000 1.100 119 I CA 1.743 62.993 61.300 -0.082 0.000 1.374 119 I CB -2.080 35.839 38.000 -0.135 0.000 1.057 119 I HN 0.247 nan 8.210 nan 0.000 0.413 120 G N 0.735 109.521 108.800 -0.025 0.000 2.440 120 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.218 120 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.218 120 G C 1.862 176.802 174.900 0.066 0.000 1.154 120 G CA 1.041 46.148 45.100 0.012 0.000 0.767 120 G HN 0.493 nan 8.290 nan 0.000 0.552 121 A N 0.685 123.546 122.820 0.067 0.000 1.898 121 A HA 0.077 4.394 4.320 -0.005 0.000 0.216 121 A C 2.401 180.044 177.584 0.097 0.000 1.181 121 A CA 1.230 53.352 52.037 0.142 0.000 0.620 121 A CB -0.319 18.825 19.000 0.239 0.000 0.819 121 A HN 0.386 nan 8.150 nan 0.000 0.442 122 I N -1.281 119.253 120.570 -0.060 0.000 2.226 122 I HA -0.280 3.887 4.170 -0.005 0.000 0.245 122 I C 2.509 178.468 176.117 -0.264 0.000 1.100 122 I CA 1.884 62.912 61.300 -0.453 0.000 1.374 122 I CB -0.563 37.029 38.000 -0.681 0.000 1.057 122 I HN 0.593 nan 8.210 nan 0.000 0.413 123 H N 1.107 120.078 119.070 -0.164 0.000 2.319 123 H HA -0.241 4.313 4.556 -0.002 0.000 0.299 123 H C 2.016 177.324 175.328 -0.033 0.000 1.092 123 H CA 1.949 57.958 56.048 -0.066 0.000 1.302 123 H CB -0.127 29.636 29.762 0.001 0.000 1.373 123 H HN 0.166 nan 8.280 nan 0.000 0.497 124 L N 0.732 121.964 121.223 0.016 0.000 2.042 124 L HA -0.142 4.195 4.340 -0.005 0.000 0.210 124 L C 2.357 179.185 176.870 -0.070 0.000 1.076 124 L CA 2.469 57.305 54.840 -0.007 0.000 0.749 124 L CB -0.721 41.380 42.059 0.069 0.000 0.893 124 L HN 0.560 nan 8.230 nan 0.000 0.432 125 E N -1.555 118.601 120.200 -0.073 0.000 2.170 125 E HA -0.007 4.339 4.350 -0.005 0.000 0.191 125 E C 1.610 178.134 176.600 -0.127 0.000 0.981 125 E CA 0.803 57.161 56.400 -0.070 0.000 0.830 125 E CB 0.049 29.730 29.700 -0.032 0.000 0.775 125 E HN 0.529 nan 8.360 nan 0.000 0.470 126 A N 0.017 122.712 122.820 -0.208 0.000 2.456 126 A HA 0.522 4.839 4.320 -0.005 0.000 0.237 126 A C 0.746 178.279 177.584 -0.085 0.000 1.217 126 A CA 0.519 52.442 52.037 -0.191 0.000 0.962 126 A CB 0.734 19.454 19.000 -0.468 0.000 1.079 126 A HN 0.369 nan 8.150 nan 0.000 0.536 127 G N -1.382 107.305 108.800 -0.188 0.000 2.707 127 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.686 127 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.686 127 G C 0.226 175.105 174.900 -0.035 0.000 1.315 127 G CA -0.075 44.911 45.100 -0.190 0.000 0.832 127 G HN 0.934 nan 8.290 nan 0.000 0.573 128 F N 0.979 120.914 119.950 -0.024 0.000 2.095 128 F HA -0.049 4.475 4.527 -0.006 0.000 0.298 128 F C 2.625 178.490 175.800 0.109 0.000 1.104 128 F CA 2.676 60.803 58.000 0.212 0.000 1.232 128 F CB 0.032 39.157 39.000 0.207 0.000 0.987 128 F HN 0.545 nan 8.300 nan 0.000 0.475 129 E N -0.074 120.125 120.200 -0.003 0.000 2.085 129 E HA -0.275 4.072 4.350 -0.005 0.000 0.194 129 E C 2.350 178.843 176.600 -0.178 0.000 0.994 129 E CA 1.652 57.976 56.400 -0.127 0.000 0.801 129 E CB -1.124 28.569 29.700 -0.011 0.000 0.743 129 E HN 0.532 nan 8.360 nan 0.000 0.453 130 F N 1.080 120.924 119.950 -0.178 0.000 2.146 130 F HA -0.135 4.389 4.527 -0.006 0.000 0.298 130 F C 2.457 178.098 175.800 -0.265 0.000 1.096 130 F CA 1.038 58.928 58.000 -0.183 0.000 1.275 130 F CB -0.018 38.887 39.000 -0.159 0.000 1.008 130 F HN 0.006 nan 8.300 nan 0.000 0.480 131 A N 0.015 122.809 122.820 -0.042 0.000 1.902 131 A HA -0.267 4.050 4.320 -0.005 0.000 0.217 131 A C 2.162 179.609 177.584 -0.228 0.000 1.181 131 A CA 1.964 53.911 52.037 -0.150 0.000 0.623 131 A CB -0.792 18.162 19.000 -0.078 0.000 0.818 131 A HN 0.427 nan 8.150 nan 0.000 0.443 132 K N -0.835 119.320 120.400 -0.409 0.000 2.057 132 K HA -0.148 4.168 4.320 -0.005 0.000 0.207 132 K C 1.978 178.440 176.600 -0.230 0.000 1.049 132 K CA 1.926 57.963 56.287 -0.417 0.000 0.931 132 K CB -0.424 31.678 32.500 -0.663 0.000 0.714 132 K HN 0.406 nan 8.250 nan 0.000 0.440 133 T N 2.017 116.448 114.554 -0.205 0.000 2.684 133 T HA -0.122 4.224 4.350 -0.005 0.000 0.267 133 T C 1.824 176.464 174.700 -0.100 0.000 1.036 133 T CA 1.380 63.387 62.100 -0.155 0.000 1.148 133 T CB -0.085 68.653 68.868 -0.216 0.000 0.863 133 T HN 0.136 nan 8.240 nan 0.000 0.436 134 I N 1.716 122.247 120.570 -0.065 0.000 2.179 134 I HA -0.087 4.080 4.170 -0.005 0.000 0.242 134 I C 2.929 179.000 176.117 -0.077 0.000 1.088 134 I CA 1.070 62.345 61.300 -0.043 0.000 1.357 134 I CB -1.751 36.221 38.000 -0.047 0.000 1.051 134 I HN 0.181 nan 8.210 nan 0.000 0.409 135 A N 0.935 123.690 122.820 -0.109 0.000 1.902 135 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 135 A C 2.418 179.945 177.584 -0.097 0.000 1.181 135 A CA 1.390 53.363 52.037 -0.108 0.000 0.623 135 A CB -0.892 18.037 19.000 -0.118 0.000 0.818 135 A HN 0.409 nan 8.150 nan 0.000 0.443 136 L N -1.256 119.896 121.223 -0.118 0.000 2.093 136 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 136 L C 2.859 179.662 176.870 -0.111 0.000 1.085 136 L CA 1.229 55.980 54.840 -0.148 0.000 0.755 136 L CB -0.448 41.516 42.059 -0.158 0.000 0.904 136 L HN 0.363 nan 8.230 nan 0.000 0.435 137 R N 0.048 120.499 120.500 -0.081 0.000 2.083 137 R HA -0.158 4.179 4.340 -0.005 0.000 0.237 137 R C 2.294 178.557 176.300 -0.062 0.000 1.137 137 R CA 1.335 57.399 56.100 -0.060 0.000 0.951 137 R CB -0.458 29.817 30.300 -0.042 0.000 0.851 137 R HN 0.303 nan 8.270 nan 0.000 0.434 138 L N 0.271 121.458 121.223 -0.060 0.000 2.046 138 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 138 L C 2.396 179.227 176.870 -0.065 0.000 1.077 138 L CA 1.232 56.036 54.840 -0.061 0.000 0.747 138 L CB -0.396 41.631 42.059 -0.052 0.000 0.896 138 L HN 0.199 nan 8.230 nan 0.000 0.432 139 I N -0.288 120.265 120.570 -0.028 0.000 2.163 139 I HA -0.254 3.913 4.170 -0.005 0.000 0.240 139 I C 2.405 178.515 176.117 -0.012 0.000 1.081 139 I CA 1.392 62.721 61.300 0.049 0.000 1.353 139 I CB -0.254 37.778 38.000 0.053 0.000 1.054 139 I HN 0.263 nan 8.210 nan 0.000 0.407 140 E N 0.692 120.857 120.200 -0.058 0.000 2.274 140 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 140 E C 1.949 178.517 176.600 -0.052 0.000 0.996 140 E CA 0.688 57.068 56.400 -0.034 0.000 0.840 140 E CB -0.011 29.668 29.700 -0.035 0.000 0.772 140 E HN 0.450 nan 8.360 nan 0.000 0.491 141 K N 0.389 120.734 120.400 -0.091 0.000 2.288 141 K HA 0.003 4.320 4.320 -0.005 0.000 0.201 141 K C 1.660 178.150 176.600 -0.182 0.000 1.048 141 K CA 0.546 56.769 56.287 -0.106 0.000 0.956 141 K CB 0.174 32.616 32.500 -0.097 0.000 0.746 141 K HN 0.074 nan 8.250 nan 0.000 0.461 142 N N -0.458 118.041 118.700 -0.334 0.000 2.508 142 N HA 0.038 4.775 4.740 -0.005 0.000 0.186 142 N C -0.131 174.947 175.510 -0.720 0.000 1.034 142 N CA 0.750 53.379 53.050 -0.702 0.000 0.885 142 N CB 0.500 38.242 38.487 -1.242 0.000 1.135 142 N HN -0.006 nan 8.380 nan 0.000 0.435 143 F N 1.461 121.432 119.950 0.034 0.000 2.530 143 F HA 0.404 4.930 4.527 -0.001 0.000 0.318 143 F C -1.740 174.096 175.800 0.060 0.000 1.356 143 F CA -2.251 55.776 58.000 0.045 0.000 1.135 143 F CB 1.068 40.097 39.000 0.049 0.000 1.315 143 F HN -0.054 nan 8.300 nan 0.000 0.549 144 P HA -0.197 nan 4.420 nan 0.000 0.226 144 P C 1.352 178.754 177.300 0.170 0.000 1.153 144 P CA 1.142 64.328 63.100 0.143 0.000 0.777 144 P CB 0.245 31.996 31.700 0.084 0.000 0.794 145 Q N -0.793 119.113 119.800 0.176 0.000 2.369 145 Q HA -0.043 4.294 4.340 -0.005 0.000 0.206 145 Q C 0.928 177.036 176.000 0.180 0.000 0.963 145 Q CA 0.862 56.757 55.803 0.155 0.000 0.894 145 Q CB -0.458 28.358 28.738 0.130 0.000 0.965 145 Q HN 0.200 nan 8.270 nan 0.000 0.475 146 I N 0.000 120.703 120.570 0.222 0.000 2.984 146 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 146 I CA 0.000 61.446 61.300 0.243 0.000 1.566 146 I CB 0.000 38.103 38.000 0.172 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494