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 2xzm_1_H DATA FIRST_RESID 2 DATA SEQUENCE VKVNILAECL KDLVNAEKMG KKQVLLRPVS KVVLKFLRIM QKNGYIGEFE DATA SEQUENCE VIDDHRSKKV VVELIGRINK CGVISPRYDV PLADFEKWTN NILPSRQFGN DATA SEQUENCE VVLTTTYGIL THEECRKRHT GGKILGFFY 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.081 176.094 -0.022 0.000 1.182 2 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 2 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 3 K N 0.313 120.698 120.400 -0.025 0.000 2.106 3 K HA 0.879 5.199 4.320 -0.000 0.000 0.246 3 K C -1.405 175.174 176.600 -0.035 0.000 0.987 3 K CA -0.474 55.794 56.287 -0.031 0.000 0.904 3 K CB 1.913 34.394 32.500 -0.032 0.000 1.071 3 K HN 0.721 nan 8.250 nan 0.000 0.453 4 V N -1.277 118.611 119.914 -0.043 0.000 3.177 4 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 4 V C -0.535 175.522 176.094 -0.062 0.000 1.465 4 V CA -1.458 60.813 62.300 -0.048 0.000 1.020 4 V CB 1.580 33.377 31.823 -0.043 0.000 1.152 4 V HN 0.951 nan 8.190 nan 0.000 0.448 5 N N 2.141 120.800 118.700 -0.068 0.000 2.666 5 N HA -0.192 4.548 4.740 -0.000 0.000 0.274 5 N C 1.019 176.466 175.510 -0.105 0.000 1.043 5 N CA 0.964 53.961 53.050 -0.088 0.000 0.782 5 N CB -0.124 38.306 38.487 -0.095 0.000 0.912 5 N HN 1.092 nan 8.380 nan 0.000 0.556 6 I N -1.974 118.539 120.570 -0.095 0.000 2.502 6 I HA -0.265 3.905 4.170 -0.000 0.000 0.258 6 I C 2.136 178.166 176.117 -0.146 0.000 1.172 6 I CA 0.945 62.183 61.300 -0.102 0.000 1.430 6 I CB -0.584 37.367 38.000 -0.082 0.000 1.086 6 I HN 0.332 nan 8.210 nan 0.000 0.440 7 L N 2.330 123.447 121.223 -0.176 0.000 2.079 7 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 7 L C 2.633 179.315 176.870 -0.313 0.000 1.081 7 L CA 2.141 56.818 54.840 -0.273 0.000 0.752 7 L CB -0.777 41.100 42.059 -0.304 0.000 0.896 7 L HN 0.278 nan 8.230 nan 0.000 0.433 8 A N -1.271 121.408 122.820 -0.236 0.000 1.930 8 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 8 A C 2.158 179.641 177.584 -0.168 0.000 1.176 8 A CA 1.068 52.978 52.037 -0.211 0.000 0.632 8 A CB -0.467 18.442 19.000 -0.151 0.000 0.819 8 A HN 0.492 nan 8.150 nan 0.000 0.445 9 E N -0.188 119.930 120.200 -0.137 0.000 2.023 9 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 9 E C 2.239 178.766 176.600 -0.122 0.000 1.003 9 E CA 1.622 57.958 56.400 -0.107 0.000 0.809 9 E CB -0.583 29.064 29.700 -0.088 0.000 0.755 9 E HN 0.607 nan 8.360 nan 0.000 0.449 10 C N 0.809 120.022 119.300 -0.144 0.000 2.432 10 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 10 C C 2.920 177.802 174.990 -0.180 0.000 1.249 10 C CA 0.326 59.252 59.018 -0.152 0.000 1.725 10 C CB -1.157 26.483 27.740 -0.167 0.000 2.028 10 C HN 0.369 nan 8.230 nan 0.000 0.477 11 L N 0.475 121.550 121.223 -0.247 0.000 1.956 11 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 11 L C 2.695 179.453 176.870 -0.187 0.000 1.073 11 L CA 1.833 56.508 54.840 -0.275 0.000 0.762 11 L CB -0.609 41.202 42.059 -0.414 0.000 0.889 11 L HN 0.357 nan 8.230 nan 0.000 0.433 12 K N -0.447 119.857 120.400 -0.160 0.000 2.063 12 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 12 K C 1.769 178.322 176.600 -0.077 0.000 1.048 12 K CA 1.556 57.781 56.287 -0.104 0.000 0.928 12 K CB -0.261 32.192 32.500 -0.080 0.000 0.713 12 K HN 0.331 nan 8.250 nan 0.000 0.442 13 D N 0.984 121.335 120.400 -0.081 0.000 2.172 13 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 13 D C 1.862 178.129 176.300 -0.055 0.000 0.999 13 D CA 1.038 55.001 54.000 -0.061 0.000 0.856 13 D CB -0.041 40.721 40.800 -0.065 0.000 0.934 13 D HN 0.075 nan 8.370 nan 0.000 0.453 14 L N 0.404 121.583 121.223 -0.073 0.000 2.044 14 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 14 L C 2.360 179.207 176.870 -0.038 0.000 1.075 14 L CA 1.079 55.883 54.840 -0.061 0.000 0.747 14 L CB -0.304 41.703 42.059 -0.087 0.000 0.903 14 L HN -0.158 nan 8.230 nan 0.000 0.435 15 V N 0.427 120.313 119.914 -0.046 0.000 2.287 15 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 15 V C 2.305 178.396 176.094 -0.005 0.000 1.053 15 V CA 2.139 64.427 62.300 -0.020 0.000 1.027 15 V CB -1.071 30.735 31.823 -0.029 0.000 0.646 15 V HN 0.544 nan 8.190 nan 0.000 0.447 16 N N 0.222 118.914 118.700 -0.014 0.000 2.334 16 N HA -0.197 4.543 4.740 -0.000 0.000 0.187 16 N C 1.786 177.296 175.510 -0.001 0.000 1.016 16 N CA 1.581 54.628 53.050 -0.005 0.000 0.879 16 N CB -0.127 38.352 38.487 -0.013 0.000 0.965 16 N HN 0.574 nan 8.380 nan 0.000 0.438 17 A N 1.819 124.637 122.820 -0.004 0.000 1.826 17 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 17 A C 2.087 179.679 177.584 0.014 0.000 1.212 17 A CA 0.893 52.932 52.037 0.002 0.000 0.605 17 A CB -0.445 18.553 19.000 -0.004 0.000 0.861 17 A HN 0.101 nan 8.150 nan 0.000 0.447 18 E N 0.259 120.472 120.200 0.022 0.000 2.118 18 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 18 E C 2.000 178.623 176.600 0.038 0.000 0.992 18 E CA 1.347 57.769 56.400 0.038 0.000 0.804 18 E CB -0.248 29.486 29.700 0.058 0.000 0.741 18 E HN 0.585 nan 8.360 nan 0.000 0.458 19 K N -0.200 120.220 120.400 0.033 0.000 2.057 19 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 19 K C 2.042 178.658 176.600 0.026 0.000 1.050 19 K CA 0.816 57.123 56.287 0.033 0.000 0.935 19 K CB -0.027 32.491 32.500 0.030 0.000 0.715 19 K HN 0.076 nan 8.250 nan 0.000 0.439 20 M N -0.701 118.911 119.600 0.019 0.000 2.492 20 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 20 M C 1.011 177.321 176.300 0.018 0.000 1.090 20 M CA 0.975 56.285 55.300 0.016 0.000 1.110 20 M CB -0.021 32.586 32.600 0.011 0.000 1.407 20 M HN 0.488 nan 8.290 nan 0.000 0.470 21 G N 1.382 110.194 108.800 0.021 0.000 2.131 21 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.223 21 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.223 21 G C 0.025 174.936 174.900 0.018 0.000 0.990 21 G CA -0.120 44.993 45.100 0.022 0.000 0.671 21 G HN 0.407 nan 8.290 nan 0.000 0.521 22 K N -0.057 120.353 120.400 0.016 0.000 2.518 22 K HA 0.203 4.523 4.320 -0.000 0.000 0.276 22 K C 1.356 177.966 176.600 0.016 0.000 0.974 22 K CA 0.765 57.060 56.287 0.013 0.000 0.986 22 K CB 0.475 32.980 32.500 0.009 0.000 0.901 22 K HN 0.352 nan 8.250 nan 0.000 0.497 23 K N 1.140 121.549 120.400 0.015 0.000 2.305 23 K HA -0.094 4.226 4.320 -0.000 0.000 0.199 23 K C 0.427 177.039 176.600 0.020 0.000 1.047 23 K CA 0.745 57.042 56.287 0.018 0.000 0.976 23 K CB 0.111 32.620 32.500 0.015 0.000 0.765 23 K HN 0.625 nan 8.250 nan 0.000 0.474 24 Q N -0.963 118.847 119.800 0.017 0.000 2.702 24 Q HA 0.490 4.830 4.340 -0.000 0.000 0.289 24 Q C -1.481 174.525 176.000 0.010 0.000 0.923 24 Q CA -1.155 54.659 55.803 0.019 0.000 0.787 24 Q CB 1.633 30.385 28.738 0.023 0.000 1.476 24 Q HN -0.128 nan 8.270 nan 0.000 0.402 25 V N 0.822 120.740 119.914 0.006 0.000 2.876 25 V HA 0.611 4.731 4.120 -0.000 0.000 0.312 25 V C -1.285 174.804 176.094 -0.009 0.000 1.085 25 V CA -0.905 61.391 62.300 -0.007 0.000 0.945 25 V CB 1.783 33.593 31.823 -0.022 0.000 1.017 25 V HN 0.758 nan 8.190 nan 0.000 0.428 26 L N 4.696 125.911 121.223 -0.013 0.000 2.298 26 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 26 L C -0.829 176.025 176.870 -0.027 0.000 1.013 26 L CA 0.017 54.849 54.840 -0.013 0.000 0.824 26 L CB 0.968 43.022 42.059 -0.008 0.000 1.221 26 L HN 0.577 nan 8.230 nan 0.000 0.418 27 L N 5.801 127.002 121.223 -0.037 0.000 2.264 27 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 27 L C 1.270 178.116 176.870 -0.040 0.000 1.044 27 L CA -0.487 54.322 54.840 -0.052 0.000 0.807 27 L CB 1.334 43.346 42.059 -0.078 0.000 1.192 27 L HN 0.782 nan 8.230 nan 0.000 0.425 28 R N 4.097 124.574 120.500 -0.038 0.000 2.052 28 R HA 0.098 4.438 4.340 -0.000 0.000 0.224 28 R C -1.535 174.748 176.300 -0.030 0.000 1.165 28 R CA 0.478 56.561 56.100 -0.029 0.000 0.939 28 R CB -0.589 29.696 30.300 -0.025 0.000 0.834 28 R HN 0.430 nan 8.270 nan 0.000 0.435 29 P HA 0.191 nan 4.420 nan 0.000 0.292 29 P C -1.120 176.153 177.300 -0.045 0.000 1.326 29 P CA 0.069 63.148 63.100 -0.035 0.000 0.787 29 P CB 1.718 33.395 31.700 -0.038 0.000 0.903 30 V N 3.122 123.015 119.914 -0.034 0.000 2.864 30 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 30 V C 0.405 176.483 176.094 -0.026 0.000 1.073 30 V CA -0.329 61.947 62.300 -0.039 0.000 0.956 30 V CB 2.152 33.956 31.823 -0.031 0.000 1.023 30 V HN 0.797 nan 8.190 nan 0.000 0.435 31 S N 2.234 117.916 115.700 -0.031 0.000 2.685 31 S HA 0.532 5.002 4.470 -0.000 0.000 0.282 31 S C 0.420 175.017 174.600 -0.006 0.000 1.159 31 S CA -0.873 57.317 58.200 -0.017 0.000 0.833 31 S CB 1.957 65.142 63.200 -0.026 0.000 1.151 31 S HN 0.427 nan 8.310 nan 0.000 0.485 32 K N 0.685 121.090 120.400 0.007 0.000 2.059 32 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 32 K C 2.124 178.738 176.600 0.023 0.000 1.050 32 K CA 1.853 58.153 56.287 0.022 0.000 0.927 32 K CB -1.245 31.268 32.500 0.022 0.000 0.714 32 K HN 0.529 nan 8.250 nan 0.000 0.447 33 V N 1.185 121.105 119.914 0.009 0.000 2.255 33 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 33 V C 2.593 178.692 176.094 0.008 0.000 1.051 33 V CA 1.772 64.080 62.300 0.013 0.000 1.018 33 V CB -0.791 31.022 31.823 -0.017 0.000 0.641 33 V HN -0.020 nan 8.190 nan 0.000 0.445 34 V N 0.159 120.046 119.914 -0.044 0.000 2.324 34 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 34 V C 2.316 178.376 176.094 -0.058 0.000 1.060 34 V CA 2.261 64.509 62.300 -0.086 0.000 1.042 34 V CB -0.755 31.006 31.823 -0.103 0.000 0.650 34 V HN 0.457 nan 8.190 nan 0.000 0.450 35 L N -0.676 120.533 121.223 -0.024 0.000 2.044 35 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 35 L C 2.547 179.444 176.870 0.045 0.000 1.075 35 L CA 1.683 56.522 54.840 -0.002 0.000 0.747 35 L CB -0.650 41.457 42.059 0.079 0.000 0.903 35 L HN 0.231 nan 8.230 nan 0.000 0.435 36 K N 0.250 120.690 120.400 0.066 0.000 1.991 36 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 36 K C 2.180 178.814 176.600 0.055 0.000 1.049 36 K CA 1.823 58.153 56.287 0.071 0.000 0.932 36 K CB -0.328 32.214 32.500 0.071 0.000 0.717 36 K HN 0.009 nan 8.250 nan 0.000 0.441 37 F N 1.633 121.528 119.950 -0.091 0.000 2.087 37 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 37 F C 1.863 177.525 175.800 -0.230 0.000 1.100 37 F CA 1.613 59.522 58.000 -0.152 0.000 1.226 37 F CB -0.208 38.684 39.000 -0.180 0.000 0.983 37 F HN 0.058 nan 8.300 nan 0.000 0.479 38 L N -0.270 120.948 121.223 -0.009 0.000 2.012 38 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 38 L C 2.652 179.431 176.870 -0.150 0.000 1.073 38 L CA 1.831 56.540 54.840 -0.218 0.000 0.748 38 L CB -0.569 41.171 42.059 -0.531 0.000 0.891 38 L HN 0.113 nan 8.230 nan 0.000 0.431 39 R N 0.168 120.679 120.500 0.018 0.000 2.235 39 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 39 R C 2.051 178.371 176.300 0.033 0.000 1.059 39 R CA 0.649 56.840 56.100 0.151 0.000 0.997 39 R CB 0.012 30.434 30.300 0.203 0.000 0.884 39 R HN 0.394 nan 8.270 nan 0.000 0.462 40 I N -0.205 120.314 120.570 -0.085 0.000 2.584 40 I HA -0.192 3.978 4.170 -0.000 0.000 0.255 40 I C 2.139 178.161 176.117 -0.159 0.000 1.145 40 I CA 0.841 62.074 61.300 -0.112 0.000 1.462 40 I CB -0.052 37.827 38.000 -0.201 0.000 1.102 40 I HN 0.196 nan 8.210 nan 0.000 0.433 41 M N 0.001 119.350 119.600 -0.419 0.000 2.123 41 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 41 M C 2.443 178.733 176.300 -0.017 0.000 1.069 41 M CA 1.660 56.639 55.300 -0.536 0.000 1.133 41 M CB -0.409 31.737 32.600 -0.756 0.000 1.356 41 M HN 0.214 nan 8.290 nan 0.000 0.415 42 Q N 1.256 121.057 119.800 0.003 0.000 2.030 42 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 42 Q C 2.024 178.100 176.000 0.126 0.000 0.986 42 Q CA 2.089 57.961 55.803 0.115 0.000 0.843 42 Q CB -0.165 28.693 28.738 0.200 0.000 0.904 42 Q HN 0.400 nan 8.270 nan 0.000 0.420 43 K N -0.078 120.386 120.400 0.106 0.000 2.113 43 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 43 K C 1.167 177.851 176.600 0.139 0.000 1.047 43 K CA 1.911 58.260 56.287 0.103 0.000 0.928 43 K CB -0.093 32.456 32.500 0.082 0.000 0.716 43 K HN 0.218 nan 8.250 nan 0.000 0.446 44 N N -0.538 118.290 118.700 0.213 0.000 2.461 44 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 44 N C 0.255 175.956 175.510 0.318 0.000 1.134 44 N CA 0.922 54.157 53.050 0.309 0.000 0.878 44 N CB 0.830 39.606 38.487 0.481 0.000 0.972 44 N HN 0.489 nan 8.380 nan 0.000 0.456 45 G N -0.879 108.068 108.800 0.244 0.000 2.142 45 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.225 45 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.225 45 G C 0.248 175.182 174.900 0.056 0.000 1.015 45 G CA 0.061 45.235 45.100 0.124 0.000 0.716 45 G HN 0.337 nan 8.290 nan 0.000 0.508 46 Y N 0.024 120.397 120.300 0.120 0.000 2.266 46 Y HA 0.387 4.937 4.550 -0.000 0.000 0.294 46 Y C 2.181 178.120 175.900 0.064 0.000 1.127 46 Y CA 1.106 59.280 58.100 0.124 0.000 1.140 46 Y CB 0.132 38.697 38.460 0.174 0.000 1.071 46 Y HN 0.578 nan 8.280 nan 0.000 0.525 47 I N -1.614 119.063 120.570 0.178 0.000 2.793 47 I HA 0.742 4.912 4.170 -0.000 0.000 0.313 47 I C 0.727 176.908 176.117 0.107 0.000 0.998 47 I CA -0.901 60.461 61.300 0.104 0.000 1.140 47 I CB 1.161 39.189 38.000 0.046 0.000 1.327 47 I HN 0.064 nan 8.210 nan 0.000 0.491 48 G N 1.490 110.351 108.800 0.101 0.000 2.641 48 G HA2 0.208 4.168 3.960 -0.000 0.000 0.239 48 G HA3 0.208 4.168 3.960 -0.000 0.000 0.239 48 G C -0.596 174.393 174.900 0.148 0.000 1.402 48 G CA -0.573 44.587 45.100 0.100 0.000 1.046 48 G HN 0.869 nan 8.290 nan 0.000 0.565 49 E N -0.653 119.609 120.200 0.103 0.000 2.415 49 E HA 0.273 4.623 4.350 -0.000 0.000 0.262 49 E C -1.187 175.520 176.600 0.178 0.000 1.038 49 E CA -0.058 56.391 56.400 0.081 0.000 0.921 49 E CB 0.385 30.095 29.700 0.017 0.000 0.950 49 E HN 0.287 nan 8.360 nan 0.000 0.438 50 F N 0.583 120.532 119.950 -0.000 0.000 2.608 50 F HA 0.490 5.017 4.527 -0.000 0.000 0.309 50 F C -1.193 174.603 175.800 -0.006 0.000 1.103 50 F CA -1.087 56.911 58.000 -0.003 0.000 0.954 50 F CB 1.331 40.328 39.000 -0.004 0.000 1.267 50 F HN 0.388 nan 8.300 nan 0.000 0.444 51 E N 2.614 122.935 120.200 0.201 0.000 2.195 51 E HA 0.668 5.018 4.350 -0.000 0.000 0.271 51 E C -1.760 174.941 176.600 0.169 0.000 0.923 51 E CA -1.111 55.341 56.400 0.087 0.000 0.790 51 E CB 2.323 32.041 29.700 0.031 0.000 1.155 51 E HN 0.691 nan 8.360 nan 0.000 0.402 52 V N 5.929 125.910 119.914 0.111 0.000 2.347 52 V HA 0.317 4.437 4.120 -0.000 0.000 0.280 52 V C 0.105 176.221 176.094 0.036 0.000 1.021 52 V CA -0.534 61.828 62.300 0.102 0.000 0.847 52 V CB 0.832 32.718 31.823 0.106 0.000 0.990 52 V HN 0.596 nan 8.190 nan 0.000 0.444 53 I N 3.410 123.993 120.570 0.022 0.000 2.472 53 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 53 I C 0.503 176.604 176.117 -0.027 0.000 1.016 53 I CA -0.243 61.051 61.300 -0.009 0.000 1.348 53 I CB 0.948 38.941 38.000 -0.010 0.000 1.417 53 I HN 0.534 nan 8.210 nan 0.000 0.521 54 D N 6.005 126.368 120.400 -0.063 0.000 2.453 54 D HA -0.022 4.618 4.640 -0.000 0.000 0.223 54 D C -0.621 175.595 176.300 -0.141 0.000 1.183 54 D CA -0.271 53.671 54.000 -0.097 0.000 0.933 54 D CB 0.382 41.100 40.800 -0.138 0.000 1.038 54 D HN 0.462 nan 8.370 nan 0.000 0.513 55 D N 2.448 122.808 120.400 -0.066 0.000 2.343 55 D HA -0.086 4.554 4.640 -0.000 0.000 0.255 55 D C 1.057 177.357 176.300 0.000 0.000 1.187 55 D CA -0.125 53.854 54.000 -0.035 0.000 0.875 55 D CB 0.619 41.416 40.800 -0.005 0.000 1.136 55 D HN 0.422 nan 8.370 nan 0.000 0.469 56 H N 3.478 122.549 119.070 0.001 0.000 2.566 56 H HA -0.037 4.519 4.556 -0.000 0.000 0.285 56 H C 1.336 176.664 175.328 -0.000 0.000 1.041 56 H CA 0.858 56.906 56.048 0.001 0.000 1.207 56 H CB 0.489 30.251 29.762 0.000 0.000 1.353 56 H HN 0.473 nan 8.280 nan 0.000 0.604 57 R N -0.340 120.226 120.500 0.111 0.000 2.064 57 R HA 0.104 4.444 4.340 -0.000 0.000 0.210 57 R C 0.054 176.378 176.300 0.041 0.000 1.221 57 R CA 0.901 57.037 56.100 0.061 0.000 1.055 57 R CB 0.646 30.970 30.300 0.040 0.000 0.946 57 R HN 0.089 nan 8.270 nan 0.000 0.459 58 S N 1.866 117.582 115.700 0.028 0.000 2.652 58 S HA 0.226 4.696 4.470 -0.000 0.000 0.273 58 S C -1.143 173.463 174.600 0.009 0.000 1.172 58 S CA -1.362 56.847 58.200 0.016 0.000 1.009 58 S CB 1.693 64.896 63.200 0.005 0.000 1.094 58 S HN 0.136 nan 8.310 nan 0.000 0.471 59 K N 2.432 122.838 120.400 0.009 0.000 2.552 59 K HA 0.049 4.369 4.320 -0.000 0.000 0.276 59 K C -0.667 175.933 176.600 0.000 0.000 0.960 59 K CA 0.399 56.689 56.287 0.004 0.000 0.961 59 K CB 0.215 32.722 32.500 0.013 0.000 0.902 59 K HN 0.697 nan 8.250 nan 0.000 0.515 60 K N 1.031 121.431 120.400 0.000 0.000 2.221 60 K HA 0.420 4.740 4.320 -0.000 0.000 0.258 60 K C -0.743 175.865 176.600 0.014 0.000 0.944 60 K CA -0.989 55.297 56.287 -0.001 0.000 0.823 60 K CB 2.051 34.549 32.500 -0.004 0.000 1.113 60 K HN 0.337 nan 8.250 nan 0.000 0.431 61 V N 2.337 122.257 119.914 0.009 0.000 2.815 61 V HA 0.442 4.562 4.120 -0.000 0.000 0.314 61 V C -0.541 175.569 176.094 0.028 0.000 1.064 61 V CA -0.965 61.358 62.300 0.038 0.000 0.952 61 V CB 2.120 33.945 31.823 0.004 0.000 1.020 61 V HN 0.439 nan 8.190 nan 0.000 0.439 62 V N 3.591 123.550 119.914 0.076 0.000 2.443 62 V HA 0.496 4.616 4.120 -0.000 0.000 0.293 62 V C -0.461 175.694 176.094 0.102 0.000 1.021 62 V CA -0.539 61.797 62.300 0.060 0.000 0.848 62 V CB 1.766 33.623 31.823 0.057 0.000 0.998 62 V HN 0.595 nan 8.190 nan 0.000 0.424 63 V N 3.776 123.717 119.914 0.044 0.000 2.459 63 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 63 V C 0.203 176.333 176.094 0.061 0.000 1.029 63 V CA -0.666 61.669 62.300 0.060 0.000 0.874 63 V CB 1.831 33.616 31.823 -0.064 0.000 0.985 63 V HN 0.960 nan 8.190 nan 0.000 0.438 64 E N 4.120 124.376 120.200 0.094 0.000 2.354 64 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 64 E C -1.217 175.415 176.600 0.055 0.000 1.036 64 E CA -0.490 55.949 56.400 0.066 0.000 0.876 64 E CB 0.882 30.623 29.700 0.069 0.000 1.009 64 E HN 0.581 nan 8.360 nan 0.000 0.416 65 L N 6.887 128.135 121.223 0.042 0.000 2.277 65 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 65 L C 1.158 178.053 176.870 0.041 0.000 1.028 65 L CA -0.493 54.372 54.840 0.041 0.000 0.835 65 L CB 0.820 42.899 42.059 0.033 0.000 1.215 65 L HN 0.761 nan 8.230 nan 0.000 0.425 66 I N 2.352 122.949 120.570 0.046 0.000 2.076 66 I HA -0.174 3.996 4.170 -0.000 0.000 0.237 66 I C 1.547 177.684 176.117 0.034 0.000 1.059 66 I CA 1.810 63.132 61.300 0.036 0.000 1.317 66 I CB -0.198 37.821 38.000 0.032 0.000 1.037 66 I HN 0.924 nan 8.210 nan 0.000 0.398 67 G N -0.412 108.414 108.800 0.043 0.000 2.240 67 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.181 67 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.181 67 G C 0.897 175.828 174.900 0.053 0.000 1.028 67 G CA -0.196 44.932 45.100 0.046 0.000 0.760 67 G HN 0.153 nan 8.290 nan 0.000 0.508 68 R N 0.378 120.910 120.500 0.053 0.000 2.335 68 R HA 0.354 4.694 4.340 -0.000 0.000 0.210 68 R C 0.865 177.256 176.300 0.152 0.000 0.892 68 R CA -0.234 55.891 56.100 0.043 0.000 1.048 68 R CB -0.045 30.203 30.300 -0.087 0.000 1.067 68 R HN 0.452 nan 8.270 nan 0.000 0.524 69 I N 2.496 123.195 120.570 0.215 0.000 2.587 69 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 69 I C 1.266 177.519 176.117 0.227 0.000 1.134 69 I CA 0.145 61.638 61.300 0.322 0.000 1.410 69 I CB 0.649 38.785 38.000 0.228 0.000 1.392 69 I HN 0.071 nan 8.210 nan 0.000 0.545 70 N N 4.540 123.398 118.700 0.264 0.000 2.432 70 N HA 0.048 4.788 4.740 -0.000 0.000 0.174 70 N C -0.044 175.538 175.510 0.121 0.000 1.037 70 N CA 0.716 53.887 53.050 0.202 0.000 0.892 70 N CB 0.481 39.139 38.487 0.284 0.000 1.049 70 N HN 0.490 nan 8.380 nan 0.000 0.442 71 K N -0.118 120.301 120.400 0.032 0.000 2.610 71 K HA 0.259 4.579 4.320 -0.000 0.000 0.267 71 K C -2.019 174.497 176.600 -0.140 0.000 0.943 71 K CA -0.659 55.582 56.287 -0.075 0.000 0.862 71 K CB 0.297 32.713 32.500 -0.141 0.000 1.376 71 K HN 0.082 nan 8.250 nan 0.000 0.412 72 C N 1.558 120.785 119.300 -0.122 0.000 2.789 72 C HA 0.979 5.439 4.460 -0.000 0.000 0.367 72 C C 0.145 174.860 174.990 -0.458 0.000 1.062 72 C CA 0.004 58.876 59.018 -0.243 0.000 1.297 72 C CB 0.350 28.051 27.740 -0.066 0.000 1.794 72 C HN 0.899 nan 8.230 nan 0.000 0.474 73 G N 1.913 110.063 108.800 -1.083 0.000 3.015 73 G HA2 0.838 4.798 3.960 -0.000 0.000 0.281 73 G HA3 0.838 4.798 3.960 -0.000 0.000 0.281 73 G C -0.999 173.351 174.900 -0.917 0.000 1.386 73 G CA -0.633 43.969 45.100 -0.830 0.000 0.959 73 G HN 0.979 nan 8.290 nan 0.000 0.522 74 V N -0.602 119.043 119.914 -0.449 0.000 3.302 74 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 74 V C -0.365 175.720 176.094 -0.014 0.000 1.209 74 V CA -0.799 61.338 62.300 -0.272 0.000 1.032 74 V CB 1.938 33.619 31.823 -0.236 0.000 1.219 74 V HN 0.566 nan 8.190 nan 0.000 0.469 75 I N 0.962 121.551 120.570 0.031 0.000 2.493 75 I HA 0.199 4.369 4.170 -0.000 0.000 0.279 75 I C 1.226 177.405 176.117 0.103 0.000 1.045 75 I CA -0.032 61.354 61.300 0.143 0.000 1.106 75 I CB 1.730 39.841 38.000 0.184 0.000 1.216 75 I HN 0.903 nan 8.210 nan 0.000 0.459 76 S N 6.398 122.156 115.700 0.097 0.000 2.498 76 S HA -0.248 4.222 4.470 -0.000 0.000 0.391 76 S C -0.587 173.972 174.600 -0.068 0.000 1.216 76 S CA 2.260 60.481 58.200 0.036 0.000 1.870 76 S CB -2.218 61.041 63.200 0.097 0.000 1.585 76 S HN 0.684 nan 8.310 nan 0.000 0.491 77 P HA 0.369 nan 4.420 nan 0.000 0.291 77 P C -0.586 176.531 177.300 -0.306 0.000 1.341 77 P CA -0.028 62.884 63.100 -0.314 0.000 0.999 77 P CB 0.177 31.580 31.700 -0.496 0.000 1.501 78 R N -0.202 120.173 120.500 -0.208 0.000 2.983 78 R HA -0.152 4.188 4.340 -0.000 0.000 0.272 78 R C -0.601 175.635 176.300 -0.106 0.000 0.926 78 R CA 0.042 56.084 56.100 -0.097 0.000 0.667 78 R CB -2.739 27.509 30.300 -0.086 0.000 1.540 78 R HN 0.218 nan 8.270 nan 0.000 0.467 79 Y N 0.509 120.762 120.300 -0.077 0.000 2.335 79 Y HA 0.082 4.632 4.550 -0.000 0.000 0.348 79 Y C 1.401 177.272 175.900 -0.049 0.000 1.280 79 Y CA -0.309 57.781 58.100 -0.017 0.000 1.504 79 Y CB 0.452 38.958 38.460 0.078 0.000 1.366 79 Y HN 0.243 nan 8.280 nan 0.000 0.621 80 D N -0.333 120.177 120.400 0.184 0.000 2.283 80 D HA 0.495 5.135 4.640 -0.000 0.000 0.248 80 D C -1.216 175.161 176.300 0.128 0.000 1.072 80 D CA -0.183 53.881 54.000 0.108 0.000 0.929 80 D CB 1.192 42.050 40.800 0.097 0.000 1.182 80 D HN 0.151 nan 8.370 nan 0.000 0.433 81 V N 2.825 122.795 119.914 0.093 0.000 2.498 81 V HA 0.285 4.405 4.120 -0.000 0.000 0.283 81 V C -2.366 173.861 176.094 0.222 0.000 1.015 81 V CA -1.435 60.948 62.300 0.139 0.000 0.867 81 V CB 1.590 33.380 31.823 -0.056 0.000 1.025 81 V HN 0.438 nan 8.190 nan 0.000 0.441 82 P HA 0.245 nan 4.420 nan 0.000 0.270 82 P C 1.211 178.651 177.300 0.234 0.000 1.223 82 P CA -0.139 63.054 63.100 0.156 0.000 0.785 82 P CB 0.866 32.632 31.700 0.109 0.000 0.923 83 L N 1.102 122.332 121.223 0.011 0.000 2.261 83 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 83 L C 2.132 178.957 176.870 -0.075 0.000 1.114 83 L CA 1.651 56.311 54.840 -0.299 0.000 0.777 83 L CB -0.771 40.965 42.059 -0.538 0.000 0.910 83 L HN 0.454 nan 8.230 nan 0.000 0.440 84 A N -0.658 122.189 122.820 0.044 0.000 2.014 84 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 84 A C 1.621 179.314 177.584 0.183 0.000 1.163 84 A CA 1.415 53.499 52.037 0.079 0.000 0.652 84 A CB -0.337 18.695 19.000 0.052 0.000 0.808 84 A HN 0.286 nan 8.150 nan 0.000 0.449 85 D N -1.329 119.242 120.400 0.284 0.000 2.352 85 D HA 0.117 4.757 4.640 -0.000 0.000 0.232 85 D C 0.902 177.467 176.300 0.442 0.000 1.055 85 D CA 0.203 54.391 54.000 0.313 0.000 0.891 85 D CB -0.196 40.807 40.800 0.339 0.000 0.897 85 D HN 0.385 nan 8.370 nan 0.000 0.529 86 F N 1.166 121.213 119.950 0.162 0.000 2.060 86 F HA -0.072 4.455 4.527 -0.000 0.000 0.295 86 F C 2.190 178.092 175.800 0.170 0.000 1.120 86 F CA 0.991 59.109 58.000 0.196 0.000 1.205 86 F CB -0.589 38.492 39.000 0.136 0.000 0.986 86 F HN -0.089 nan 8.300 nan 0.000 0.470 87 E N 0.491 120.854 120.200 0.272 0.000 2.130 87 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 87 E C 1.961 178.584 176.600 0.038 0.000 0.998 87 E CA 1.488 57.969 56.400 0.134 0.000 0.806 87 E CB -0.574 29.177 29.700 0.086 0.000 0.738 87 E HN 0.350 nan 8.360 nan 0.000 0.459 88 K N 0.134 120.530 120.400 -0.006 0.000 2.015 88 K HA -0.224 4.096 4.320 -0.000 0.000 0.216 88 K C 1.777 178.220 176.600 -0.261 0.000 1.052 88 K CA 2.020 58.194 56.287 -0.188 0.000 0.937 88 K CB -0.448 31.875 32.500 -0.295 0.000 0.719 88 K HN 0.248 nan 8.250 nan 0.000 0.446 89 W N 0.743 121.976 121.300 -0.110 0.000 2.467 89 W HA -0.036 4.624 4.660 -0.000 0.000 0.275 89 W C 2.320 178.735 176.519 -0.173 0.000 1.239 89 W CA 1.084 58.333 57.345 -0.160 0.000 1.266 89 W CB -0.225 29.106 29.460 -0.215 0.000 1.112 89 W HN 0.170 nan 8.180 nan 0.000 0.576 90 T N -0.042 114.544 114.554 0.053 0.000 2.857 90 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 90 T C 1.469 176.116 174.700 -0.089 0.000 1.048 90 T CA 1.275 63.332 62.100 -0.071 0.000 1.139 90 T CB -0.333 68.519 68.868 -0.027 0.000 0.874 90 T HN 0.184 nan 8.240 nan 0.000 0.455 91 N N 1.173 119.830 118.700 -0.071 0.000 2.416 91 N HA 0.029 4.769 4.740 -0.000 0.000 0.177 91 N C 1.608 177.042 175.510 -0.127 0.000 1.036 91 N CA 0.483 53.476 53.050 -0.094 0.000 0.901 91 N CB -0.124 38.315 38.487 -0.080 0.000 0.976 91 N HN 0.265 nan 8.380 nan 0.000 0.444 92 N N 1.300 119.921 118.700 -0.133 0.000 2.124 92 N HA 0.125 4.865 4.740 -0.000 0.000 0.188 92 N C 1.845 177.276 175.510 -0.132 0.000 1.045 92 N CA 0.803 53.760 53.050 -0.156 0.000 0.846 92 N CB -0.018 38.330 38.487 -0.231 0.000 1.020 92 N HN 0.109 nan 8.380 nan 0.000 0.432 93 I N 0.199 120.722 120.570 -0.079 0.000 2.400 93 I HA -0.029 4.141 4.170 -0.000 0.000 0.248 93 I C 0.181 176.160 176.117 -0.230 0.000 1.109 93 I CA 0.267 61.476 61.300 -0.151 0.000 1.425 93 I CB -0.121 37.841 38.000 -0.064 0.000 1.094 93 I HN -0.032 nan 8.210 nan 0.000 0.425 94 L N 3.124 124.213 121.223 -0.223 0.000 2.380 94 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 94 L C -1.243 175.336 176.870 -0.485 0.000 1.138 94 L CA -1.288 53.334 54.840 -0.363 0.000 0.832 94 L CB -0.035 41.882 42.059 -0.236 0.000 1.124 94 L HN -0.041 nan 8.230 nan 0.000 0.454 95 P HA 0.004 nan 4.420 nan 0.000 0.239 95 P C -0.138 176.912 177.300 -0.416 0.000 1.184 95 P CA 0.486 63.171 63.100 -0.690 0.000 0.760 95 P CB 0.660 31.733 31.700 -1.044 0.000 0.884 96 S N -1.420 114.125 115.700 -0.259 0.000 2.683 96 S HA 0.268 4.738 4.470 -0.000 0.000 0.264 96 S C -0.933 173.698 174.600 0.052 0.000 1.066 96 S CA -0.724 57.461 58.200 -0.026 0.000 0.846 96 S CB 0.719 64.029 63.200 0.184 0.000 1.114 96 S HN -0.137 nan 8.310 nan 0.000 0.476 97 R N 1.639 122.187 120.500 0.080 0.000 4.048 97 R HA 0.451 4.791 4.340 -0.000 0.000 0.290 97 R C 0.228 176.591 176.300 0.105 0.000 1.519 97 R CA 0.228 56.373 56.100 0.075 0.000 1.446 97 R CB -0.443 29.886 30.300 0.048 0.000 1.455 97 R HN 0.464 nan 8.270 nan 0.000 0.706 98 Q N -0.404 119.507 119.800 0.185 0.000 1.818 98 Q HA 0.116 4.456 4.340 -0.000 0.000 0.183 98 Q C -0.579 175.397 176.000 -0.041 0.000 0.734 98 Q CA 0.237 56.070 55.803 0.049 0.000 0.833 98 Q CB 0.544 29.244 28.738 -0.062 0.000 1.217 98 Q HN 0.283 nan 8.270 nan 0.000 0.401 99 F N 0.653 120.608 119.950 0.007 0.000 2.814 99 F HA 0.394 4.920 4.527 -0.000 0.000 0.326 99 F C 1.184 176.979 175.800 -0.008 0.000 1.159 99 F CA -0.997 57.026 58.000 0.038 0.000 1.234 99 F CB 0.455 39.495 39.000 0.066 0.000 1.016 99 F HN -0.090 nan 8.300 nan 0.000 0.510 100 G N 2.219 111.130 108.800 0.186 0.000 2.388 100 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.289 100 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.289 100 G C 0.165 175.172 174.900 0.180 0.000 0.791 100 G CA 0.274 45.449 45.100 0.126 0.000 1.619 100 G HN 0.299 nan 8.290 nan 0.000 0.375 101 N N 1.645 120.297 118.700 -0.081 0.000 2.727 101 N HA 0.185 4.925 4.740 -0.000 0.000 0.252 101 N C -0.816 174.617 175.510 -0.129 0.000 1.283 101 N CA -0.312 52.559 53.050 -0.298 0.000 0.782 101 N CB 2.078 39.882 38.487 -1.140 0.000 1.199 101 N HN 0.114 nan 8.380 nan 0.000 0.520 102 V N 1.527 121.477 119.914 0.060 0.000 2.266 102 V HA 0.272 4.392 4.120 -0.000 0.000 0.271 102 V C 0.609 176.774 176.094 0.119 0.000 1.032 102 V CA -0.824 61.542 62.300 0.110 0.000 0.806 102 V CB 1.344 33.176 31.823 0.014 0.000 1.052 102 V HN 0.133 nan 8.190 nan 0.000 0.449 103 V N 6.235 126.244 119.914 0.159 0.000 2.585 103 V HA 0.232 4.352 4.120 -0.000 0.000 0.296 103 V C 0.312 176.465 176.094 0.098 0.000 1.035 103 V CA 0.319 62.697 62.300 0.129 0.000 1.084 103 V CB 0.758 32.658 31.823 0.129 0.000 0.953 103 V HN 0.561 nan 8.190 nan 0.000 0.483 104 L N 3.592 124.856 121.223 0.069 0.000 2.301 104 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 104 L C 0.049 176.955 176.870 0.059 0.000 1.016 104 L CA -0.530 54.331 54.840 0.034 0.000 0.821 104 L CB 2.519 44.593 42.059 0.023 0.000 1.346 104 L HN 0.527 nan 8.230 nan 0.000 0.429 105 T N 0.329 114.908 114.554 0.042 0.000 2.859 105 T HA 0.622 4.972 4.350 -0.000 0.000 0.281 105 T C -0.065 174.666 174.700 0.053 0.000 1.005 105 T CA -0.298 61.833 62.100 0.052 0.000 1.025 105 T CB 1.930 70.820 68.868 0.037 0.000 0.977 105 T HN 0.681 nan 8.240 nan 0.000 0.458 106 T N 0.650 115.246 114.554 0.069 0.000 2.573 106 T HA 0.377 4.727 4.350 -0.000 0.000 0.259 106 T C 1.058 175.818 174.700 0.099 0.000 0.886 106 T CA -0.676 61.462 62.100 0.064 0.000 1.110 106 T CB 0.639 69.546 68.868 0.065 0.000 1.421 106 T HN 0.439 nan 8.240 nan 0.000 0.523 107 T N -0.200 114.445 114.554 0.151 0.000 3.015 107 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 107 T C 0.415 175.316 174.700 0.335 0.000 1.057 107 T CA 0.424 62.654 62.100 0.216 0.000 1.066 107 T CB -0.214 68.809 68.868 0.258 0.000 0.959 107 T HN 0.435 nan 8.240 nan 0.000 0.488 108 Y N 2.623 122.943 120.300 0.032 0.000 2.627 108 Y HA 0.453 5.003 4.550 -0.000 0.000 0.339 108 Y C 1.720 177.639 175.900 0.032 0.000 1.137 108 Y CA -0.744 57.375 58.100 0.031 0.000 1.361 108 Y CB -1.205 37.274 38.460 0.033 0.000 1.180 108 Y HN 0.367 nan 8.280 nan 0.000 0.512 109 G N 0.523 109.426 108.800 0.172 0.000 2.512 109 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 109 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 109 G C -0.451 174.510 174.900 0.102 0.000 1.199 109 G CA -0.274 44.892 45.100 0.110 0.000 0.941 109 G HN 0.175 nan 8.290 nan 0.000 0.569 110 I N 1.397 122.019 120.570 0.087 0.000 2.418 110 I HA 0.557 4.727 4.170 -0.000 0.000 0.287 110 I C 0.237 176.399 176.117 0.074 0.000 1.008 110 I CA -0.516 60.832 61.300 0.080 0.000 1.104 110 I CB 1.316 39.361 38.000 0.075 0.000 1.264 110 I HN 0.430 nan 8.210 nan 0.000 0.438 111 L N 4.217 125.488 121.223 0.079 0.000 2.309 111 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 111 L C 0.198 177.112 176.870 0.073 0.000 1.021 111 L CA -0.893 53.991 54.840 0.074 0.000 0.823 111 L CB 2.011 44.120 42.059 0.083 0.000 1.366 111 L HN 0.416 nan 8.230 nan 0.000 0.423 112 T N -1.234 113.359 114.554 0.066 0.000 2.856 112 T HA -0.018 4.332 4.350 -0.000 0.000 0.306 112 T C 1.088 175.839 174.700 0.086 0.000 1.062 112 T CA 0.164 62.308 62.100 0.074 0.000 1.083 112 T CB 0.583 69.486 68.868 0.057 0.000 0.984 112 T HN 0.807 nan 8.240 nan 0.000 0.542 113 H N 1.284 120.389 119.070 0.057 0.000 2.362 113 H HA -0.195 4.361 4.556 -0.000 0.000 0.294 113 H C 1.991 177.442 175.328 0.205 0.000 1.113 113 H CA 2.551 58.653 56.048 0.090 0.000 1.253 113 H CB -0.017 29.762 29.762 0.030 0.000 1.363 113 H HN 0.619 nan 8.280 nan 0.000 0.494 114 E N 0.507 120.365 120.200 -0.570 0.000 2.046 114 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 114 E C 2.281 178.789 176.600 -0.152 0.000 0.982 114 E CA 1.519 57.629 56.400 -0.483 0.000 0.800 114 E CB -0.205 29.323 29.700 -0.286 0.000 0.756 114 E HN 0.757 nan 8.360 nan 0.000 0.449 115 E N -0.579 119.588 120.200 -0.056 0.000 2.171 115 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 115 E C 2.102 178.705 176.600 0.006 0.000 0.997 115 E CA 1.269 57.667 56.400 -0.003 0.000 0.810 115 E CB -0.248 29.471 29.700 0.032 0.000 0.738 115 E HN 0.376 nan 8.360 nan 0.000 0.467 116 C N 0.642 119.958 119.300 0.026 0.000 2.419 116 C HA -0.078 4.382 4.460 -0.000 0.000 0.283 116 C C 2.291 177.206 174.990 -0.125 0.000 1.373 116 C CA 0.451 59.480 59.018 0.018 0.000 1.781 116 C CB -0.973 26.884 27.740 0.193 0.000 1.886 116 C HN 0.376 nan 8.230 nan 0.000 0.520 117 R N 1.252 121.665 120.500 -0.144 0.000 2.161 117 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 117 R C 2.028 178.288 176.300 -0.068 0.000 1.055 117 R CA 0.883 56.862 56.100 -0.202 0.000 0.996 117 R CB -0.246 29.951 30.300 -0.172 0.000 0.901 117 R HN 0.472 nan 8.270 nan 0.000 0.456 118 K N 1.563 121.945 120.400 -0.029 0.000 1.973 118 K HA -0.052 4.268 4.320 -0.000 0.000 0.210 118 K C 2.046 178.678 176.600 0.054 0.000 1.045 118 K CA 1.232 57.528 56.287 0.016 0.000 0.937 118 K CB -0.024 32.486 32.500 0.017 0.000 0.721 118 K HN -0.148 nan 8.250 nan 0.000 0.438 119 R N -0.117 120.420 120.500 0.061 0.000 2.200 119 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 119 R C 0.133 176.498 176.300 0.107 0.000 1.127 119 R CA 1.292 57.462 56.100 0.117 0.000 0.989 119 R CB -1.024 29.368 30.300 0.153 0.000 0.869 119 R HN 0.703 nan 8.270 nan 0.000 0.459 120 H N -0.992 118.019 119.070 -0.099 0.000 2.904 120 H HA -0.188 4.368 4.556 -0.000 0.000 0.333 120 H C -0.125 175.076 175.328 -0.212 0.000 1.271 120 H CA 1.100 57.059 56.048 -0.149 0.000 1.183 120 H CB -1.038 28.668 29.762 -0.094 0.000 1.519 120 H HN 0.190 nan 8.280 nan 0.000 0.441 121 T N -1.553 112.808 114.554 -0.322 0.000 3.705 121 T HA 0.404 4.754 4.350 -0.000 0.000 0.267 121 T C 1.269 175.839 174.700 -0.216 0.000 0.954 121 T CA 0.641 62.542 62.100 -0.333 0.000 1.149 121 T CB -0.264 68.278 68.868 -0.543 0.000 1.118 121 T HN 1.169 nan 8.240 nan 0.000 0.414 122 G N 0.471 109.199 108.800 -0.120 0.000 2.726 122 G HA2 0.210 4.170 3.960 -0.000 0.000 0.261 122 G HA3 0.210 4.170 3.960 -0.000 0.000 0.261 122 G C 0.559 175.490 174.900 0.051 0.000 1.352 122 G CA 0.346 45.491 45.100 0.076 0.000 0.906 122 G HN 1.416 nan 8.290 nan 0.000 0.566 123 G N -1.406 107.458 108.800 0.107 0.000 2.440 123 G HA2 0.387 4.347 3.960 -0.000 0.000 0.114 123 G HA3 0.387 4.347 3.960 -0.000 0.000 0.114 123 G C -0.318 174.604 174.900 0.035 0.000 0.940 123 G CA 0.398 45.534 45.100 0.061 0.000 1.305 123 G HN 0.905 nan 8.290 nan 0.000 0.525 124 K N 0.851 121.258 120.400 0.011 0.000 2.143 124 K HA 0.613 4.933 4.320 -0.000 0.000 0.272 124 K C -0.207 176.351 176.600 -0.070 0.000 1.001 124 K CA -0.424 55.851 56.287 -0.021 0.000 0.915 124 K CB 2.342 34.837 32.500 -0.008 0.000 1.047 124 K HN 0.273 nan 8.250 nan 0.000 0.458 125 I N 3.152 123.633 120.570 -0.149 0.000 2.779 125 I HA -0.050 4.120 4.170 -0.000 0.000 0.285 125 I C 1.189 177.253 176.117 -0.088 0.000 1.134 125 I CA 0.152 61.327 61.300 -0.208 0.000 1.398 125 I CB 0.589 38.338 38.000 -0.418 0.000 1.404 125 I HN 0.621 nan 8.210 nan 0.000 0.587 126 L N 2.581 123.784 121.223 -0.034 0.000 2.666 126 L HA 0.438 4.778 4.340 -0.000 0.000 0.184 126 L C 0.688 177.565 176.870 0.010 0.000 1.092 126 L CA 0.504 55.351 54.840 0.010 0.000 0.857 126 L CB 1.047 43.160 42.059 0.089 0.000 1.281 126 L HN 0.796 nan 8.230 nan 0.000 0.489 127 G N -0.746 108.125 108.800 0.118 0.000 2.634 127 G HA2 0.432 4.392 3.960 -0.000 0.000 0.309 127 G HA3 0.432 4.392 3.960 -0.000 0.000 0.309 127 G C -1.983 173.068 174.900 0.252 0.000 1.299 127 G CA -0.144 45.001 45.100 0.075 0.000 0.798 127 G HN 0.084 nan 8.290 nan 0.000 0.490 128 F N -1.358 118.758 119.950 0.277 0.000 2.668 128 F HA 0.884 5.411 4.527 -0.000 0.000 0.309 128 F C -1.546 174.409 175.800 0.258 0.000 1.117 128 F CA -2.349 55.779 58.000 0.213 0.000 0.951 128 F CB 1.725 40.787 39.000 0.104 0.000 1.323 128 F HN 0.855 nan 8.300 nan 0.000 0.451 129 F N 1.241 121.254 119.950 0.105 0.000 2.615 129 F HA 0.854 5.381 4.527 -0.000 0.000 0.312 129 F C -2.003 173.736 175.800 -0.102 0.000 1.119 129 F CA -1.588 56.317 58.000 -0.159 0.000 0.979 129 F CB 1.217 40.042 39.000 -0.292 0.000 1.266 129 F HN 0.908 nan 8.300 nan 0.000 0.444 130 Y N 0.000 120.370 120.300 0.117 0.000 2.660 130 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 130 Y CA 0.000 58.191 58.100 0.151 0.000 1.940 130 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758