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 2e31_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGXXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XDDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.006 0.000 1.155 2 P CA 0.000 63.102 63.100 0.002 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 S N 0.520 116.226 115.700 0.010 0.000 2.563 3 S HA 0.735 5.203 4.470 -0.003 0.000 0.279 3 S C -2.022 172.590 174.600 0.020 0.000 1.155 3 S CA -0.398 57.811 58.200 0.016 0.000 0.928 3 S CB 0.794 64.002 63.200 0.014 0.000 1.107 3 S HN -0.015 nan 8.310 nan 0.000 0.462 4 I N 3.529 124.116 120.570 0.028 0.000 2.752 4 I HA 0.429 4.597 4.170 -0.003 0.000 0.295 4 I C -0.889 175.257 176.117 0.048 0.000 1.219 4 I CA -0.812 60.507 61.300 0.032 0.000 1.030 4 I CB 2.371 40.386 38.000 0.025 0.000 1.259 4 I HN 0.693 nan 8.210 nan 0.000 0.423 5 K N 5.342 125.771 120.400 0.049 0.000 2.156 5 K HA 0.692 5.010 4.320 -0.003 0.000 0.271 5 K C -1.195 175.452 176.600 0.078 0.000 0.995 5 K CA -0.660 55.667 56.287 0.067 0.000 0.890 5 K CB 1.606 34.138 32.500 0.052 0.000 1.073 5 K HN 0.162 nan 8.250 nan 0.000 0.454 6 L N 2.020 123.317 121.223 0.124 0.000 2.386 6 L HA 0.317 4.655 4.340 -0.003 0.000 0.271 6 L C -0.790 176.183 176.870 0.173 0.000 0.993 6 L CA -0.224 54.689 54.840 0.121 0.000 0.819 6 L CB 1.991 44.112 42.059 0.103 0.000 1.294 6 L HN 0.585 nan 8.230 nan 0.000 0.414 7 Q N 1.702 121.577 119.800 0.124 0.000 2.341 7 Q HA 0.528 4.866 4.340 -0.003 0.000 0.268 7 Q C -0.434 175.640 176.000 0.124 0.000 1.013 7 Q CA -0.420 55.468 55.803 0.141 0.000 0.798 7 Q CB 1.692 30.489 28.738 0.098 0.000 1.253 7 Q HN 0.809 nan 8.270 nan 0.000 0.457 8 S N 1.534 117.329 115.700 0.159 0.000 2.634 8 S HA 0.093 4.561 4.470 -0.003 0.000 0.261 8 S C 1.328 175.989 174.600 0.101 0.000 1.271 8 S CA 0.132 58.400 58.200 0.113 0.000 0.985 8 S CB 1.258 64.529 63.200 0.119 0.000 0.968 8 S HN 0.769 nan 8.310 nan 0.000 0.568 9 S N 0.428 116.177 115.700 0.081 0.000 2.383 9 S HA -0.183 4.285 4.470 -0.003 0.000 0.229 9 S C 0.677 175.312 174.600 0.060 0.000 1.030 9 S CA 1.234 59.471 58.200 0.061 0.000 1.002 9 S CB -1.128 62.096 63.200 0.040 0.000 0.829 9 S HN 0.893 nan 8.310 nan 0.000 0.467 10 D N 0.417 120.860 120.400 0.072 0.000 3.072 10 D HA 0.450 5.089 4.640 -0.003 0.000 0.250 10 D C 1.299 177.644 176.300 0.075 0.000 1.304 10 D CA 0.167 54.207 54.000 0.067 0.000 0.861 10 D CB -0.427 40.413 40.800 0.066 0.000 1.062 10 D HN 0.480 nan 8.370 nan 0.000 0.481 11 G N 0.383 109.228 108.800 0.074 0.000 2.609 11 G HA2 -0.371 3.588 3.960 -0.003 0.000 0.235 11 G HA3 -0.371 3.588 3.960 -0.003 0.000 0.235 11 G C 0.311 175.262 174.900 0.085 0.000 1.177 11 G CA 0.133 45.273 45.100 0.068 0.000 0.707 11 G HN 0.484 nan 8.290 nan 0.000 0.513 12 E N 1.363 121.629 120.200 0.110 0.000 2.534 12 E HA 0.211 4.559 4.350 -0.003 0.000 0.264 12 E C 0.513 177.211 176.600 0.163 0.000 0.981 12 E CA 0.572 57.038 56.400 0.111 0.000 0.948 12 E CB 0.400 30.203 29.700 0.171 0.000 0.934 12 E HN 0.434 nan 8.360 nan 0.000 0.459 13 I N 2.977 123.569 120.570 0.036 0.000 2.460 13 I HA 0.373 4.541 4.170 -0.003 0.000 0.298 13 I C -0.205 175.877 176.117 -0.059 0.000 0.989 13 I CA -0.390 60.956 61.300 0.077 0.000 1.173 13 I CB 0.563 38.578 38.000 0.025 0.000 1.338 13 I HN 0.361 nan 8.210 nan 0.000 0.456 14 F N 2.616 122.584 119.950 0.030 0.000 2.540 14 F HA 0.413 4.938 4.527 -0.003 0.000 0.317 14 F C 0.380 176.196 175.800 0.027 0.000 1.104 14 F CA -0.637 57.383 58.000 0.033 0.000 0.913 14 F CB 2.160 41.184 39.000 0.040 0.000 1.170 14 F HN 0.384 nan 8.300 nan 0.000 0.450 15 E N 2.942 123.237 120.200 0.158 0.000 2.158 15 E HA 0.643 4.992 4.350 -0.003 0.000 0.271 15 E C -1.339 175.329 176.600 0.114 0.000 0.911 15 E CA -0.702 55.762 56.400 0.106 0.000 0.767 15 E CB 2.519 32.249 29.700 0.050 0.000 1.120 15 E HN 0.449 nan 8.360 nan 0.000 0.405 16 V N -0.335 119.634 119.914 0.092 0.000 3.087 16 V HA 0.391 4.509 4.120 -0.003 0.000 0.306 16 V C -0.553 175.569 176.094 0.047 0.000 1.187 16 V CA -1.290 61.056 62.300 0.075 0.000 0.999 16 V CB 2.117 33.992 31.823 0.085 0.000 1.049 16 V HN 0.475 nan 8.190 nan 0.000 0.431 17 D N 1.501 121.920 120.400 0.033 0.000 2.424 17 D HA 0.202 4.840 4.640 -0.003 0.000 0.244 17 D C 1.405 177.716 176.300 0.018 0.000 1.134 17 D CA -0.034 53.977 54.000 0.019 0.000 0.881 17 D CB 2.275 43.080 40.800 0.008 0.000 1.191 17 D HN 0.503 nan 8.370 nan 0.000 0.445 18 V N 1.766 121.688 119.914 0.013 0.000 2.982 18 V HA -0.233 3.885 4.120 -0.003 0.000 0.265 18 V C 2.103 178.202 176.094 0.007 0.000 1.122 18 V CA 1.463 63.769 62.300 0.010 0.000 1.143 18 V CB -0.653 31.174 31.823 0.007 0.000 0.726 18 V HN 0.470 nan 8.190 nan 0.000 0.507 19 E N 1.047 121.250 120.200 0.005 0.000 2.033 19 E HA -0.096 4.252 4.350 -0.003 0.000 0.189 19 E C 2.083 178.685 176.600 0.004 0.000 0.979 19 E CA 1.399 57.798 56.400 -0.000 0.000 0.802 19 E CB -0.225 29.469 29.700 -0.009 0.000 0.763 19 E HN 0.594 nan 8.360 nan 0.000 0.449 20 I N -1.245 119.330 120.570 0.008 0.000 2.500 20 I HA 0.102 4.270 4.170 -0.003 0.000 0.252 20 I C 1.254 177.393 176.117 0.037 0.000 1.142 20 I CA 1.206 62.517 61.300 0.019 0.000 1.451 20 I CB -1.092 36.917 38.000 0.016 0.000 1.093 20 I HN 0.030 nan 8.210 nan 0.000 0.430 21 A N 1.599 124.436 122.820 0.029 0.000 2.916 21 A HA 0.143 4.461 4.320 -0.003 0.000 0.254 21 A C 1.657 179.249 177.584 0.014 0.000 1.544 21 A CA -0.005 52.047 52.037 0.024 0.000 1.224 21 A CB -0.698 18.314 19.000 0.021 0.000 1.012 21 A HN 0.587 nan 8.150 nan 0.000 0.636 22 K N -1.160 119.252 120.400 0.020 0.000 2.544 22 K HA 0.084 4.402 4.320 -0.003 0.000 0.213 22 K C 1.366 177.980 176.600 0.022 0.000 1.392 22 K CA 0.190 56.485 56.287 0.014 0.000 0.980 22 K CB 0.218 32.725 32.500 0.011 0.000 1.177 22 K HN 0.490 nan 8.250 nan 0.000 0.570 23 Q N 0.482 120.309 119.800 0.045 0.000 2.226 23 Q HA -0.017 4.321 4.340 -0.003 0.000 0.204 23 Q C 0.454 176.483 176.000 0.049 0.000 0.975 23 Q CA 0.945 56.790 55.803 0.071 0.000 0.866 23 Q CB 0.191 29.012 28.738 0.138 0.000 0.915 23 Q HN 0.020 nan 8.270 nan 0.000 0.440 24 S N 0.370 116.084 115.700 0.022 0.000 2.701 24 S HA 0.102 4.570 4.470 -0.003 0.000 0.317 24 S C 1.063 175.641 174.600 -0.036 0.000 1.149 24 S CA -0.544 57.643 58.200 -0.023 0.000 1.052 24 S CB 0.434 63.604 63.200 -0.049 0.000 1.257 24 S HN 0.118 nan 8.310 nan 0.000 0.532 25 V N 4.993 124.888 119.914 -0.031 0.000 2.568 25 V HA -0.172 3.946 4.120 -0.003 0.000 0.253 25 V C 2.757 178.826 176.094 -0.043 0.000 1.072 25 V CA 2.289 64.573 62.300 -0.027 0.000 1.084 25 V CB -1.576 30.237 31.823 -0.017 0.000 0.676 25 V HN 0.984 nan 8.190 nan 0.000 0.469 26 T N 0.151 114.662 114.554 -0.072 0.000 2.904 26 T HA -0.092 4.257 4.350 -0.003 0.000 0.267 26 T C 1.667 176.312 174.700 -0.091 0.000 1.059 26 T CA 1.602 63.649 62.100 -0.088 0.000 1.137 26 T CB -0.453 68.332 68.868 -0.138 0.000 0.879 26 T HN 0.622 nan 8.240 nan 0.000 0.467 27 I N -1.849 118.662 120.570 -0.099 0.000 3.860 27 I HA 0.448 4.616 4.170 -0.003 0.000 0.319 27 I C 2.017 178.109 176.117 -0.041 0.000 1.279 27 I CA 0.182 61.437 61.300 -0.075 0.000 1.220 27 I CB -0.181 37.764 38.000 -0.090 0.000 1.027 27 I HN -0.108 nan 8.210 nan 0.000 0.428 28 K N 1.830 122.210 120.400 -0.033 0.000 2.155 28 K HA -0.066 4.252 4.320 -0.003 0.000 0.203 28 K C 1.687 178.278 176.600 -0.015 0.000 1.052 28 K CA 1.857 58.133 56.287 -0.017 0.000 0.948 28 K CB -0.279 32.215 32.500 -0.011 0.000 0.728 28 K HN 0.595 nan 8.250 nan 0.000 0.448 29 T N -1.102 113.440 114.554 -0.020 0.000 3.160 29 T HA 0.005 4.353 4.350 -0.003 0.000 0.257 29 T C 1.197 175.888 174.700 -0.015 0.000 1.147 29 T CA 0.241 62.331 62.100 -0.016 0.000 1.064 29 T CB -0.022 68.837 68.868 -0.016 0.000 0.949 29 T HN -0.064 nan 8.240 nan 0.000 0.526 30 M N 0.577 120.166 119.600 -0.018 0.000 2.551 30 M HA 0.483 4.961 4.480 -0.003 0.000 0.252 30 M C 1.108 177.404 176.300 -0.007 0.000 1.219 30 M CA -0.882 54.410 55.300 -0.014 0.000 0.978 30 M CB -0.259 32.328 32.600 -0.021 0.000 1.533 30 M HN 0.234 nan 8.290 nan 0.000 0.474 31 L N 0.240 121.460 121.223 -0.005 0.000 2.062 31 L HA 0.071 4.409 4.340 -0.003 0.000 0.202 31 L C 1.505 178.375 176.870 -0.001 0.000 1.079 31 L CA 1.093 55.932 54.840 -0.002 0.000 0.755 31 L CB -0.366 41.692 42.059 -0.001 0.000 0.913 31 L HN 0.339 nan 8.230 nan 0.000 0.445 32 E N 0.427 120.626 120.200 -0.001 0.000 2.391 32 E HA -0.020 4.328 4.350 -0.003 0.000 0.255 32 E C -0.885 175.715 176.600 -0.000 0.000 1.187 32 E CA 0.006 56.406 56.400 -0.000 0.000 0.941 32 E CB -0.026 29.673 29.700 -0.001 0.000 1.010 32 E HN 0.358 nan 8.360 nan 0.000 0.458 33 D N 1.524 121.924 120.400 0.001 0.000 3.908 33 D HA -0.156 4.482 4.640 -0.003 0.000 0.237 33 D C 0.117 176.419 176.300 0.003 0.000 1.091 33 D CA 0.993 54.994 54.000 0.002 0.000 1.147 33 D CB -1.141 39.660 40.800 0.002 0.000 0.857 33 D HN 0.711 nan 8.370 nan 0.000 0.410 34 L N -2.295 118.931 121.223 0.005 0.000 3.086 34 L HA -0.040 4.298 4.340 -0.003 0.000 0.560 34 L C 0.341 177.214 176.870 0.005 0.000 1.001 34 L CA 1.549 56.392 54.840 0.006 0.000 1.293 34 L CB -1.763 40.301 42.059 0.008 0.000 1.368 34 L HN 0.614 nan 8.230 nan 0.000 0.663 44 P HA 0.250 nan 4.420 nan 0.000 0.289 44 P C -0.456 176.866 177.300 0.036 0.000 1.299 44 P CA -0.577 62.548 63.100 0.041 0.000 0.766 44 P CB 0.964 32.699 31.700 0.058 0.000 1.226 45 V N 2.223 122.159 119.914 0.036 0.000 2.364 45 V HA 0.332 4.450 4.120 -0.003 0.000 0.272 45 V C -2.307 173.808 176.094 0.036 0.000 1.036 45 V CA -2.298 60.018 62.300 0.027 0.000 0.880 45 V CB 0.918 32.748 31.823 0.011 0.000 0.991 45 V HN 0.496 nan 8.190 nan 0.000 0.460 46 P HA 0.248 nan 4.420 nan 0.000 0.276 46 P C -0.924 176.421 177.300 0.074 0.000 1.235 46 P CA -0.062 63.072 63.100 0.058 0.000 0.772 46 P CB 0.786 32.519 31.700 0.054 0.000 0.871 47 L N 6.456 127.736 121.223 0.096 0.000 2.387 47 L HA 0.272 4.611 4.340 -0.003 0.000 0.259 47 L C -1.232 175.750 176.870 0.186 0.000 1.050 47 L CA -1.826 53.114 54.840 0.167 0.000 0.922 47 L CB 1.836 43.963 42.059 0.113 0.000 1.280 47 L HN 0.195 nan 8.230 nan 0.000 0.449 48 P HA -0.126 nan 4.420 nan 0.000 0.220 48 P C 0.510 177.801 177.300 -0.015 0.000 1.148 48 P CA 1.332 64.469 63.100 0.061 0.000 0.803 48 P CB 0.281 32.002 31.700 0.036 0.000 0.782 49 N N -0.648 117.991 118.700 -0.102 0.000 2.280 49 N HA 0.090 4.828 4.740 -0.003 0.000 0.192 49 N C -0.168 175.267 175.510 -0.126 0.000 1.109 49 N CA -0.195 52.652 53.050 -0.338 0.000 0.855 49 N CB 0.473 38.340 38.487 -1.034 0.000 0.974 49 N HN 0.041 nan 8.380 nan 0.000 0.482 50 V N 0.685 120.647 119.914 0.080 0.000 2.448 50 V HA 0.301 4.420 4.120 -0.003 0.000 0.295 50 V C -0.035 176.088 176.094 0.048 0.000 1.025 50 V CA -1.452 60.895 62.300 0.078 0.000 0.859 50 V CB 1.212 33.105 31.823 0.116 0.000 0.988 50 V HN 0.198 nan 8.190 nan 0.000 0.431 51 N N 3.602 122.322 118.700 0.032 0.000 2.327 51 N HA 0.385 5.123 4.740 -0.003 0.000 0.257 51 N C 1.169 176.705 175.510 0.043 0.000 1.281 51 N CA -0.118 52.959 53.050 0.045 0.000 0.942 51 N CB 1.682 40.196 38.487 0.045 0.000 1.199 51 N HN 0.687 nan 8.380 nan 0.000 0.532 52 A N 0.403 123.282 122.820 0.098 0.000 1.897 52 A HA 0.001 4.319 4.320 -0.003 0.000 0.215 52 A C 2.366 180.032 177.584 0.137 0.000 1.181 52 A CA 1.571 53.715 52.037 0.178 0.000 0.620 52 A CB -1.371 17.817 19.000 0.314 0.000 0.821 52 A HN 0.851 nan 8.150 nan 0.000 0.443 53 A N -0.021 122.869 122.820 0.117 0.000 1.948 53 A HA -0.137 4.182 4.320 -0.003 0.000 0.220 53 A C 1.974 179.595 177.584 0.060 0.000 1.177 53 A CA 1.900 53.997 52.037 0.099 0.000 0.636 53 A CB -0.462 18.582 19.000 0.073 0.000 0.815 53 A HN 0.421 nan 8.150 nan 0.000 0.449 54 I N -1.198 119.386 120.570 0.024 0.000 2.400 54 I HA -0.069 4.099 4.170 -0.003 0.000 0.248 54 I C 2.288 178.384 176.117 -0.034 0.000 1.109 54 I CA 0.744 62.048 61.300 0.006 0.000 1.425 54 I CB -1.241 36.760 38.000 0.003 0.000 1.094 54 I HN 0.330 nan 8.210 nan 0.000 0.425 55 L N 1.327 122.475 121.223 -0.125 0.000 2.127 55 L HA -0.174 4.164 4.340 -0.003 0.000 0.211 55 L C 2.430 179.083 176.870 -0.360 0.000 1.089 55 L CA 1.823 56.492 54.840 -0.285 0.000 0.757 55 L CB -0.785 40.987 42.059 -0.479 0.000 0.899 55 L HN 0.126 nan 8.230 nan 0.000 0.434 56 K N -0.087 120.159 120.400 -0.256 0.000 1.973 56 K HA -0.243 4.075 4.320 -0.003 0.000 0.212 56 K C 2.212 178.884 176.600 0.121 0.000 1.047 56 K CA 1.866 58.158 56.287 0.008 0.000 0.937 56 K CB -0.169 32.471 32.500 0.234 0.000 0.721 56 K HN 0.224 nan 8.250 nan 0.000 0.440 57 K N 0.339 120.842 120.400 0.171 0.000 2.286 57 K HA -0.125 4.193 4.320 -0.003 0.000 0.203 57 K C 1.911 178.733 176.600 0.369 0.000 1.045 57 K CA 1.016 57.501 56.287 0.330 0.000 0.935 57 K CB 0.041 32.707 32.500 0.276 0.000 0.737 57 K HN 0.022 nan 8.250 nan 0.000 0.460 58 V N 1.848 121.871 119.914 0.182 0.000 2.283 58 V HA -0.222 3.896 4.120 -0.003 0.000 0.243 58 V C 2.145 178.347 176.094 0.181 0.000 1.039 58 V CA 1.686 64.076 62.300 0.151 0.000 1.016 58 V CB -0.479 31.358 31.823 0.023 0.000 0.650 58 V HN 0.442 nan 8.190 nan 0.000 0.449 59 I N 0.066 120.699 120.570 0.105 0.000 2.315 59 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 59 I C 2.293 178.506 176.117 0.160 0.000 1.117 59 I CA 2.166 63.536 61.300 0.117 0.000 1.404 59 I CB -1.035 37.015 38.000 0.084 0.000 1.071 59 I HN 0.479 nan 8.210 nan 0.000 0.419 60 Q N 0.231 120.147 119.800 0.193 0.000 2.077 60 Q HA -0.301 4.037 4.340 -0.003 0.000 0.206 60 Q C 2.253 178.355 176.000 0.170 0.000 0.989 60 Q CA 2.759 58.681 55.803 0.199 0.000 0.853 60 Q CB -0.593 28.307 28.738 0.270 0.000 0.907 60 Q HN 0.705 nan 8.270 nan 0.000 0.418 61 W N 0.281 121.543 121.300 -0.062 0.000 2.363 61 W HA -0.212 4.447 4.660 -0.003 0.000 0.296 61 W C 2.129 178.672 176.519 0.040 0.000 1.212 61 W CA 1.453 58.716 57.345 -0.137 0.000 1.260 61 W CB -0.347 28.995 29.460 -0.196 0.000 1.131 61 W HN 0.272 nan 8.180 nan 0.000 0.530 62 C N -0.149 119.333 119.300 0.303 0.000 2.450 62 C HA -0.121 4.337 4.460 -0.003 0.000 0.279 62 C C 2.663 177.655 174.990 0.003 0.000 1.335 62 C CA 1.720 60.842 59.018 0.173 0.000 1.749 62 C CB -1.668 26.210 27.740 0.229 0.000 1.963 62 C HN 0.530 nan 8.230 nan 0.000 0.501 63 T N -2.786 111.768 114.554 -0.000 0.000 3.118 63 T HA -0.110 4.238 4.350 -0.003 0.000 0.260 63 T C 1.303 175.894 174.700 -0.181 0.000 1.139 63 T CA 1.285 63.348 62.100 -0.061 0.000 1.085 63 T CB -0.572 68.288 68.868 -0.014 0.000 0.934 63 T HN 0.716 nan 8.240 nan 0.000 0.518 64 H N 0.293 119.133 119.070 -0.382 0.000 2.562 64 H HA 0.207 4.761 4.556 -0.003 0.000 0.267 64 H C 1.073 175.984 175.328 -0.696 0.000 0.959 64 H CA 0.498 56.135 56.048 -0.684 0.000 1.204 64 H CB 0.230 29.243 29.762 -1.249 0.000 1.430 64 H HN 0.483 nan 8.280 nan 0.000 0.545 65 H N 0.042 118.808 119.070 -0.506 0.000 2.492 65 H HA 0.097 4.651 4.556 -0.003 0.000 0.264 65 H C 0.823 175.980 175.328 -0.285 0.000 1.150 65 H CA -0.098 55.670 56.048 -0.467 0.000 0.962 65 H CB 0.779 30.095 29.762 -0.744 0.000 1.766 65 H HN 0.265 nan 8.280 nan 0.000 0.589 66 K N 0.397 120.692 120.400 -0.174 0.000 2.074 66 K HA -0.153 4.166 4.320 -0.003 0.000 0.209 66 K C 1.082 177.632 176.600 -0.084 0.000 1.048 66 K CA 1.668 57.889 56.287 -0.109 0.000 0.926 66 K CB 0.263 32.688 32.500 -0.124 0.000 0.713 66 K HN 0.406 nan 8.250 nan 0.000 0.444 67 D N -0.322 120.009 120.400 -0.114 0.000 2.685 67 D HA 0.045 4.683 4.640 -0.003 0.000 0.257 67 D C -0.039 176.223 176.300 -0.064 0.000 1.472 67 D CA -0.013 53.936 54.000 -0.085 0.000 1.125 67 D CB -0.451 40.287 40.800 -0.104 0.000 0.969 67 D HN -0.042 nan 8.370 nan 0.000 0.281 84 D N 0.257 120.695 120.400 0.063 0.000 2.354 84 D HA 0.254 4.893 4.640 -0.003 0.000 0.209 84 D C -0.092 176.256 176.300 0.080 0.000 1.015 84 D CA 0.542 54.580 54.000 0.064 0.000 0.867 84 D CB 0.002 40.836 40.800 0.058 0.000 0.933 84 D HN 0.512 nan 8.370 nan 0.000 0.520 85 I N -2.944 117.686 120.570 0.100 0.000 8.479 85 I HA -0.180 3.989 4.170 -0.003 0.000 0.126 85 I C -2.640 173.566 176.117 0.147 0.000 1.851 85 I CA -0.976 60.404 61.300 0.134 0.000 2.049 85 I CB -1.036 37.040 38.000 0.127 0.000 3.827 85 I HN -0.151 nan 8.210 nan 0.000 0.173 86 P HA 0.015 nan 4.420 nan 0.000 0.266 86 P C 1.270 178.688 177.300 0.198 0.000 1.180 86 P CA -0.047 63.168 63.100 0.192 0.000 0.765 86 P CB 0.734 32.584 31.700 0.250 0.000 0.806 87 V N 1.254 121.273 119.914 0.175 0.000 2.515 87 V HA -0.198 3.920 4.120 -0.003 0.000 0.250 87 V C 1.857 178.062 176.094 0.185 0.000 1.058 87 V CA 1.506 63.898 62.300 0.153 0.000 1.064 87 V CB -1.364 30.535 31.823 0.128 0.000 0.675 87 V HN 0.683 nan 8.190 nan 0.000 0.461 88 W N 1.741 123.069 121.300 0.048 0.000 2.378 88 W HA -0.133 4.526 4.660 -0.002 0.000 0.313 88 W C 2.142 178.701 176.519 0.066 0.000 1.197 88 W CA 1.803 59.145 57.345 -0.006 0.000 1.304 88 W CB -0.233 29.124 29.460 -0.173 0.000 1.148 88 W HN 0.256 nan 8.180 nan 0.000 0.494 89 D N -0.050 120.525 120.400 0.291 0.000 2.158 89 D HA -0.262 4.376 4.640 -0.003 0.000 0.197 89 D C 2.022 178.404 176.300 0.137 0.000 0.995 89 D CA 1.839 56.024 54.000 0.307 0.000 0.846 89 D CB -0.719 40.382 40.800 0.502 0.000 0.941 89 D HN 0.452 nan 8.370 nan 0.000 0.456 90 Q N 0.083 119.934 119.800 0.086 0.000 2.050 90 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 90 Q C 2.024 177.994 176.000 -0.050 0.000 0.980 90 Q CA 1.076 56.896 55.803 0.028 0.000 0.840 90 Q CB -0.041 28.723 28.738 0.044 0.000 0.898 90 Q HN 0.182 nan 8.270 nan 0.000 0.424 91 E N 0.257 120.397 120.200 -0.101 0.000 2.106 91 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 91 E C 1.429 177.895 176.600 -0.222 0.000 0.984 91 E CA 0.605 56.914 56.400 -0.151 0.000 0.806 91 E CB -0.222 29.389 29.700 -0.149 0.000 0.750 91 E HN 0.278 nan 8.360 nan 0.000 0.458 92 F N 0.490 120.109 119.950 -0.553 0.000 2.171 92 F HA -0.072 4.454 4.527 -0.002 0.000 0.300 92 F C 1.319 176.965 175.800 -0.257 0.000 1.090 92 F CA 1.195 58.851 58.000 -0.573 0.000 1.293 92 F CB -0.003 38.409 39.000 -0.979 0.000 1.013 92 F HN -0.039 nan 8.300 nan 0.000 0.486 93 L N 0.681 121.685 121.223 -0.364 0.000 2.627 93 L HA 0.064 4.403 4.340 -0.003 0.000 0.232 93 L C 1.063 177.793 176.870 -0.233 0.000 1.150 93 L CA 0.140 54.758 54.840 -0.369 0.000 0.917 93 L CB -0.542 41.412 42.059 -0.176 0.000 1.104 93 L HN -0.074 nan 8.230 nan 0.000 0.445 94 K N 1.482 121.758 120.400 -0.206 0.000 3.077 94 K HA 0.070 4.388 4.320 -0.003 0.000 0.269 94 K C 0.251 176.769 176.600 -0.138 0.000 0.973 94 K CA -0.090 56.115 56.287 -0.137 0.000 1.162 94 K CB -0.346 32.092 32.500 -0.104 0.000 1.079 94 K HN 0.218 nan 8.250 nan 0.000 0.456 95 V N -1.567 118.245 119.914 -0.170 0.000 3.295 95 V HA 0.173 4.291 4.120 -0.003 0.000 0.308 95 V C 0.301 176.339 176.094 -0.093 0.000 1.068 95 V CA -1.196 61.018 62.300 -0.143 0.000 1.062 95 V CB 0.865 32.575 31.823 -0.188 0.000 1.162 95 V HN 0.250 nan 8.190 nan 0.000 0.456 96 D N 0.148 120.506 120.400 -0.070 0.000 2.371 96 D HA 0.073 4.712 4.640 -0.003 0.000 0.242 96 D C 0.902 177.179 176.300 -0.038 0.000 1.218 96 D CA 0.133 54.102 54.000 -0.052 0.000 0.945 96 D CB 0.716 41.491 40.800 -0.042 0.000 1.137 96 D HN 0.734 nan 8.370 nan 0.000 0.464 97 Q N 0.217 119.998 119.800 -0.031 0.000 2.084 97 Q HA -0.102 4.236 4.340 -0.003 0.000 0.202 97 Q C 2.159 178.182 176.000 0.038 0.000 0.978 97 Q CA 1.896 57.699 55.803 0.000 0.000 0.844 97 Q CB -0.648 28.075 28.738 -0.024 0.000 0.898 97 Q HN 0.766 nan 8.270 nan 0.000 0.426 98 G N -0.319 108.487 108.800 0.010 0.000 2.469 98 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.220 98 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.220 98 G C 1.456 176.413 174.900 0.096 0.000 1.136 98 G CA 1.556 46.674 45.100 0.029 0.000 0.759 98 G HN 0.571 nan 8.290 nan 0.000 0.562 99 T N -0.736 113.843 114.554 0.041 0.000 2.942 99 T HA 0.156 4.504 4.350 -0.003 0.000 0.265 99 T C 2.387 177.090 174.700 0.005 0.000 1.062 99 T CA 0.562 62.673 62.100 0.019 0.000 1.139 99 T CB -0.167 68.683 68.868 -0.031 0.000 0.883 99 T HN 0.158 nan 8.240 nan 0.000 0.468 100 L N -0.179 121.049 121.223 0.009 0.000 1.990 100 L HA -0.011 4.327 4.340 -0.003 0.000 0.213 100 L C 2.416 179.319 176.870 0.055 0.000 1.072 100 L CA 1.901 56.744 54.840 0.004 0.000 0.755 100 L CB -0.576 41.501 42.059 0.029 0.000 0.889 100 L HN 0.219 nan 8.230 nan 0.000 0.432 101 F N 0.803 120.736 119.950 -0.029 0.000 2.065 101 F HA -0.298 4.227 4.527 -0.003 0.000 0.298 101 F C 2.604 178.382 175.800 -0.037 0.000 1.112 101 F CA 1.869 59.854 58.000 -0.025 0.000 1.212 101 F CB -0.182 38.812 39.000 -0.010 0.000 0.975 101 F HN 0.068 nan 8.300 nan 0.000 0.476 102 E N 0.571 120.833 120.200 0.102 0.000 2.118 102 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 102 E C 2.404 178.948 176.600 -0.094 0.000 0.992 102 E CA 1.534 57.927 56.400 -0.012 0.000 0.804 102 E CB -0.619 29.117 29.700 0.060 0.000 0.741 102 E HN 0.496 nan 8.360 nan 0.000 0.458 103 L N 1.214 122.387 121.223 -0.084 0.000 2.056 103 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 103 L C 2.588 179.369 176.870 -0.148 0.000 1.078 103 L CA 0.707 55.480 54.840 -0.111 0.000 0.749 103 L CB -0.468 41.515 42.059 -0.127 0.000 0.901 103 L HN 0.211 nan 8.230 nan 0.000 0.433 104 I N -0.656 119.813 120.570 -0.168 0.000 2.394 104 I HA -0.221 3.947 4.170 -0.003 0.000 0.251 104 I C 2.154 178.151 176.117 -0.199 0.000 1.136 104 I CA 1.739 62.931 61.300 -0.180 0.000 1.425 104 I CB -0.601 37.303 38.000 -0.160 0.000 1.079 104 I HN 0.227 nan 8.210 nan 0.000 0.425 105 L N 1.674 122.737 121.223 -0.267 0.000 2.044 105 L HA -0.056 4.283 4.340 -0.003 0.000 0.205 105 L C 3.116 179.932 176.870 -0.091 0.000 1.075 105 L CA 1.439 56.136 54.840 -0.238 0.000 0.747 105 L CB -0.871 40.968 42.059 -0.365 0.000 0.903 105 L HN 0.285 nan 8.230 nan 0.000 0.435 106 A N 0.205 122.985 122.820 -0.067 0.000 1.865 106 A HA -0.236 4.083 4.320 -0.003 0.000 0.217 106 A C 2.542 180.116 177.584 -0.016 0.000 1.191 106 A CA 1.984 54.033 52.037 0.020 0.000 0.623 106 A CB -0.944 18.049 19.000 -0.012 0.000 0.826 106 A HN 0.396 nan 8.150 nan 0.000 0.444 107 A N 0.029 122.791 122.820 -0.095 0.000 1.908 107 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 107 A C 1.980 179.509 177.584 -0.093 0.000 1.181 107 A CA 2.357 54.311 52.037 -0.138 0.000 0.627 107 A CB -0.809 18.067 19.000 -0.207 0.000 0.818 107 A HN 0.670 nan 8.150 nan 0.000 0.445 108 N N -1.864 116.795 118.700 -0.067 0.000 2.171 108 N HA -0.179 4.560 4.740 -0.003 0.000 0.184 108 N C 1.663 177.195 175.510 0.035 0.000 1.021 108 N CA 1.621 54.649 53.050 -0.036 0.000 0.854 108 N CB -0.406 38.047 38.487 -0.056 0.000 0.994 108 N HN 0.454 nan 8.380 nan 0.000 0.426 109 Y N 1.044 121.287 120.300 -0.095 0.000 2.097 109 Y HA -0.066 4.483 4.550 -0.002 0.000 0.282 109 Y C 1.609 177.473 175.900 -0.059 0.000 1.152 109 Y CA 1.565 59.621 58.100 -0.073 0.000 1.136 109 Y CB -0.552 37.863 38.460 -0.076 0.000 0.975 109 Y HN 0.135 nan 8.280 nan 0.000 0.498 110 L N -0.224 120.899 121.223 -0.166 0.000 2.492 110 L HA 0.000 4.338 4.340 -0.003 0.000 0.223 110 L C 0.644 177.427 176.870 -0.145 0.000 1.132 110 L CA 1.078 55.761 54.840 -0.263 0.000 0.850 110 L CB -0.323 41.611 42.059 -0.209 0.000 0.966 110 L HN 0.120 nan 8.230 nan 0.000 0.454 111 D N 1.155 121.500 120.400 -0.092 0.000 2.775 111 D HA -0.191 4.447 4.640 -0.003 0.000 0.235 111 D C -0.078 176.189 176.300 -0.056 0.000 1.120 111 D CA 0.509 54.471 54.000 -0.063 0.000 0.708 111 D CB -1.031 39.737 40.800 -0.054 0.000 1.084 111 D HN 0.308 nan 8.370 nan 0.000 0.434 112 I N 0.973 121.496 120.570 -0.078 0.000 2.224 112 I HA 0.078 4.246 4.170 -0.003 0.000 0.293 112 I C 1.906 177.964 176.117 -0.099 0.000 1.155 112 I CA -0.422 60.837 61.300 -0.069 0.000 1.297 112 I CB 0.733 38.671 38.000 -0.103 0.000 1.487 112 I HN -0.054 nan 8.210 nan 0.000 0.564 113 K N 4.021 124.400 120.400 -0.036 0.000 2.144 113 K HA -0.236 4.082 4.320 -0.003 0.000 0.209 113 K C 1.947 178.531 176.600 -0.027 0.000 1.047 113 K CA 2.125 58.397 56.287 -0.025 0.000 0.927 113 K CB -0.128 32.379 32.500 0.011 0.000 0.716 113 K HN 0.735 nan 8.250 nan 0.000 0.454 114 G N 1.086 109.902 108.800 0.027 0.000 2.402 114 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.216 114 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.216 114 G C 1.471 176.279 174.900 -0.153 0.000 1.162 114 G CA 0.612 45.787 45.100 0.124 0.000 0.777 114 G HN 0.296 nan 8.290 nan 0.000 0.539 115 L N -0.420 120.390 121.223 -0.689 0.000 2.093 115 L HA 0.034 4.372 4.340 -0.003 0.000 0.208 115 L C 2.691 179.302 176.870 -0.432 0.000 1.085 115 L CA 0.688 54.922 54.840 -1.009 0.000 0.755 115 L CB -0.123 41.251 42.059 -1.143 0.000 0.904 115 L HN 0.258 nan 8.230 nan 0.000 0.435 116 L N -0.018 121.040 121.223 -0.274 0.000 2.027 116 L HA -0.211 4.127 4.340 -0.003 0.000 0.206 116 L C 1.966 178.774 176.870 -0.104 0.000 1.074 116 L CA 1.876 56.617 54.840 -0.164 0.000 0.745 116 L CB -0.673 41.314 42.059 -0.120 0.000 0.898 116 L HN 0.199 nan 8.230 nan 0.000 0.433 117 D N -0.844 119.516 120.400 -0.067 0.000 2.092 117 D HA -0.193 4.445 4.640 -0.003 0.000 0.193 117 D C 2.321 178.620 176.300 -0.001 0.000 0.994 117 D CA 1.720 55.710 54.000 -0.016 0.000 0.828 117 D CB -0.458 40.354 40.800 0.020 0.000 0.963 117 D HN 0.228 nan 8.370 nan 0.000 0.450 118 V N 0.117 120.035 119.914 0.007 0.000 2.427 118 V HA -0.195 3.923 4.120 -0.003 0.000 0.248 118 V C 2.482 178.583 176.094 0.012 0.000 1.051 118 V CA 1.968 64.300 62.300 0.053 0.000 1.048 118 V CB -0.455 31.460 31.823 0.153 0.000 0.666 118 V HN 0.304 nan 8.190 nan 0.000 0.456 119 T N -1.990 112.532 114.554 -0.054 0.000 2.942 119 T HA -0.158 4.191 4.350 -0.003 0.000 0.265 119 T C 1.921 176.599 174.700 -0.036 0.000 1.062 119 T CA 1.822 63.885 62.100 -0.062 0.000 1.139 119 T CB -0.337 68.459 68.868 -0.120 0.000 0.883 119 T HN 0.593 nan 8.240 nan 0.000 0.468 120 C N 0.894 120.171 119.300 -0.039 0.000 2.446 120 C HA 0.128 4.586 4.460 -0.003 0.000 0.277 120 C C 2.652 177.640 174.990 -0.003 0.000 1.275 120 C CA 0.591 59.593 59.018 -0.027 0.000 1.727 120 C CB -0.880 26.839 27.740 -0.035 0.000 2.010 120 C HN 0.533 nan 8.230 nan 0.000 0.486 121 K N 0.975 121.380 120.400 0.008 0.000 2.074 121 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 121 K C 1.925 178.546 176.600 0.034 0.000 1.048 121 K CA 2.008 58.310 56.287 0.026 0.000 0.926 121 K CB -0.522 32.003 32.500 0.040 0.000 0.713 121 K HN 0.491 nan 8.250 nan 0.000 0.444 122 T N -0.299 114.275 114.554 0.032 0.000 2.821 122 T HA -0.087 4.261 4.350 -0.003 0.000 0.267 122 T C 1.787 176.523 174.700 0.060 0.000 1.046 122 T CA 1.369 63.492 62.100 0.038 0.000 1.139 122 T CB -0.134 68.746 68.868 0.019 0.000 0.871 122 T HN -0.046 nan 8.240 nan 0.000 0.454 123 V N 1.653 121.606 119.914 0.064 0.000 2.379 123 V HA -0.062 4.056 4.120 -0.003 0.000 0.245 123 V C 2.925 179.081 176.094 0.105 0.000 1.044 123 V CA 1.372 63.741 62.300 0.115 0.000 1.036 123 V CB -1.271 30.593 31.823 0.067 0.000 0.664 123 V HN 0.495 nan 8.190 nan 0.000 0.453 124 A N 0.842 123.688 122.820 0.045 0.000 1.892 124 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 124 A C 2.026 179.648 177.584 0.064 0.000 1.188 124 A CA 2.347 54.406 52.037 0.036 0.000 0.631 124 A CB -0.830 18.182 19.000 0.019 0.000 0.822 124 A HN 0.578 nan 8.150 nan 0.000 0.447 125 N N -0.437 118.302 118.700 0.064 0.000 2.348 125 N HA -0.105 4.633 4.740 -0.003 0.000 0.185 125 N C 1.586 177.144 175.510 0.080 0.000 1.019 125 N CA 1.444 54.531 53.050 0.062 0.000 0.880 125 N CB -0.422 38.095 38.487 0.050 0.000 0.965 125 N HN 0.619 nan 8.380 nan 0.000 0.437 126 M N -0.487 119.189 119.600 0.128 0.000 2.349 126 M HA 0.031 4.509 4.480 -0.003 0.000 0.266 126 M C 1.562 177.988 176.300 0.209 0.000 1.076 126 M CA 0.962 56.360 55.300 0.163 0.000 1.126 126 M CB -0.015 32.743 32.600 0.264 0.000 1.392 126 M HN 0.051 nan 8.290 nan 0.000 0.440 127 I N -1.016 119.680 120.570 0.210 0.000 2.703 127 I HA -0.064 4.105 4.170 -0.003 0.000 0.259 127 I C 0.826 177.000 176.117 0.096 0.000 1.151 127 I CA 0.071 61.475 61.300 0.174 0.000 1.470 127 I CB -0.145 37.913 38.000 0.098 0.000 1.112 127 I HN -0.011 nan 8.210 nan 0.000 0.437 128 K N 2.344 122.787 120.400 0.072 0.000 2.438 128 K HA -0.121 4.198 4.320 -0.003 0.000 0.270 128 K C 1.118 177.743 176.600 0.043 0.000 1.095 128 K CA 1.156 57.472 56.287 0.048 0.000 1.174 128 K CB -0.532 31.993 32.500 0.042 0.000 0.830 128 K HN 0.562 nan 8.250 nan 0.000 0.487 129 G N 2.810 111.631 108.800 0.035 0.000 2.189 129 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.267 129 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.267 129 G C 0.168 175.085 174.900 0.030 0.000 0.975 129 G CA 0.398 45.515 45.100 0.028 0.000 0.644 129 G HN 0.476 nan 8.290 nan 0.000 0.537 130 K N 1.286 121.711 120.400 0.041 0.000 2.126 130 K HA 0.517 4.835 4.320 -0.003 0.000 0.257 130 K C 1.095 177.719 176.600 0.039 0.000 1.007 130 K CA 0.354 56.667 56.287 0.043 0.000 0.928 130 K CB 0.649 33.187 32.500 0.064 0.000 1.013 130 K HN 0.498 nan 8.250 nan 0.000 0.473 131 T N -1.589 112.984 114.554 0.033 0.000 2.882 131 T HA 0.177 4.525 4.350 -0.003 0.000 0.287 131 T C -1.768 172.958 174.700 0.043 0.000 1.014 131 T CA -1.613 60.504 62.100 0.028 0.000 1.049 131 T CB 0.949 69.828 68.868 0.018 0.000 1.001 131 T HN 0.136 nan 8.240 nan 0.000 0.525 132 P HA -0.167 nan 4.420 nan 0.000 0.216 132 P C 1.490 178.833 177.300 0.071 0.000 1.157 132 P CA 1.271 64.407 63.100 0.061 0.000 0.880 132 P CB 0.071 31.796 31.700 0.042 0.000 0.791 133 E N -0.317 119.913 120.200 0.049 0.000 2.085 133 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 133 E C 1.884 178.511 176.600 0.044 0.000 0.994 133 E CA 1.275 57.702 56.400 0.045 0.000 0.801 133 E CB -0.194 29.522 29.700 0.026 0.000 0.743 133 E HN 0.336 nan 8.360 nan 0.000 0.453 134 E N 0.220 120.444 120.200 0.040 0.000 2.106 134 E HA -0.165 4.183 4.350 -0.003 0.000 0.192 134 E C 2.263 178.896 176.600 0.055 0.000 0.984 134 E CA 1.344 57.763 56.400 0.032 0.000 0.806 134 E CB -0.138 29.578 29.700 0.025 0.000 0.750 134 E HN 0.505 nan 8.360 nan 0.000 0.458 135 I N -1.004 119.630 120.570 0.107 0.000 2.500 135 I HA -0.107 4.061 4.170 -0.003 0.000 0.252 135 I C 2.156 178.421 176.117 0.247 0.000 1.142 135 I CA 0.858 62.289 61.300 0.218 0.000 1.451 135 I CB -0.459 37.687 38.000 0.242 0.000 1.093 135 I HN -0.052 nan 8.210 nan 0.000 0.430 136 R N 1.607 122.197 120.500 0.150 0.000 2.096 136 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 136 R C 2.465 178.815 176.300 0.083 0.000 1.127 136 R CA 1.356 57.530 56.100 0.123 0.000 0.968 136 R CB -0.364 29.992 30.300 0.093 0.000 0.861 136 R HN 0.376 nan 8.270 nan 0.000 0.440 137 K N 0.879 121.304 120.400 0.042 0.000 2.001 137 K HA -0.137 4.181 4.320 -0.003 0.000 0.208 137 K C 1.982 178.542 176.600 -0.067 0.000 1.048 137 K CA 2.200 58.482 56.287 -0.008 0.000 0.932 137 K CB -0.453 32.037 32.500 -0.017 0.000 0.715 137 K HN 0.210 nan 8.250 nan 0.000 0.437 138 T N -1.703 112.768 114.554 -0.138 0.000 3.035 138 T HA -0.045 4.303 4.350 -0.003 0.000 0.268 138 T C 1.195 175.535 174.700 -0.599 0.000 1.109 138 T CA 0.663 62.529 62.100 -0.389 0.000 1.119 138 T CB -0.219 68.335 68.868 -0.523 0.000 0.900 138 T HN 0.178 nan 8.240 nan 0.000 0.503 139 F N 0.724 120.664 119.950 -0.016 0.000 2.688 139 F HA 0.454 4.979 4.527 -0.003 0.000 0.310 139 F C 0.816 176.595 175.800 -0.035 0.000 1.098 139 F CA -1.128 56.858 58.000 -0.024 0.000 1.228 139 F CB -0.442 38.551 39.000 -0.013 0.000 1.042 139 F HN 0.094 nan 8.300 nan 0.000 0.557 140 N N 1.922 120.669 118.700 0.077 0.000 2.705 140 N HA -0.263 4.476 4.740 -0.003 0.000 0.255 140 N C -0.538 175.001 175.510 0.047 0.000 1.008 140 N CA 0.260 53.332 53.050 0.037 0.000 0.742 140 N CB -1.049 37.438 38.487 -0.001 0.000 0.906 140 N HN 0.394 nan 8.380 nan 0.000 0.541 141 I N -0.355 120.259 120.570 0.074 0.000 2.392 141 I HA 0.338 4.506 4.170 -0.003 0.000 0.295 141 I C 0.416 176.551 176.117 0.030 0.000 0.985 141 I CA -0.699 60.627 61.300 0.044 0.000 1.221 141 I CB 1.016 39.044 38.000 0.048 0.000 1.366 141 I HN 0.112 nan 8.210 nan 0.000 0.467 142 K N 5.017 125.418 120.400 0.003 0.000 2.237 142 K HA 0.126 4.444 4.320 -0.003 0.000 0.270 142 K C -0.053 176.548 176.600 0.002 0.000 1.015 142 K CA -0.494 55.793 56.287 -0.000 0.000 0.949 142 K CB 0.540 33.028 32.500 -0.019 0.000 0.976 142 K HN 0.696 nan 8.250 nan 0.000 0.472 143 N N 3.669 122.389 118.700 0.034 0.000 2.434 143 N HA -0.067 4.672 4.740 -0.003 0.000 0.273 143 N C 0.057 175.574 175.510 0.012 0.000 1.210 143 N CA 0.306 53.405 53.050 0.082 0.000 0.992 143 N CB 0.358 38.923 38.487 0.129 0.000 1.355 143 N HN 0.512 nan 8.380 nan 0.000 0.495 144 D N 2.057 122.364 120.400 -0.155 0.000 2.218 144 D HA -0.112 4.527 4.640 -0.003 0.000 0.204 144 D C -0.002 176.150 176.300 -0.247 0.000 0.976 144 D CA 0.777 54.603 54.000 -0.289 0.000 0.853 144 D CB 0.092 40.577 40.800 -0.525 0.000 0.939 144 D HN 0.428 nan 8.370 nan 0.000 0.481 145 F N 0.007 119.957 119.950 0.000 0.000 2.471 145 F HA 0.068 4.593 4.527 -0.003 0.000 0.353 145 F C 2.097 177.897 175.800 -0.001 0.000 1.113 145 F CA 0.046 58.046 58.000 -0.000 0.000 1.262 145 F CB 0.979 39.979 39.000 0.000 0.000 1.146 145 F HN -0.233 nan 8.300 nan 0.000 0.578 146 T N -2.451 112.209 114.554 0.177 0.000 3.000 146 T HA 0.155 4.503 4.350 -0.003 0.000 0.248 146 T C 0.246 175.000 174.700 0.089 0.000 1.034 146 T CA -0.111 62.046 62.100 0.096 0.000 1.060 146 T CB -0.168 68.732 68.868 0.053 0.000 0.983 146 T HN 0.620 nan 8.240 nan 0.000 0.482 147 E N 1.850 122.118 120.200 0.112 0.000 2.370 147 E HA 0.405 4.754 4.350 -0.003 0.000 0.259 147 E C -0.950 175.675 176.600 0.041 0.000 0.947 147 E CA -1.105 55.334 56.400 0.066 0.000 0.809 147 E CB 1.005 30.737 29.700 0.053 0.000 1.300 147 E HN 0.513 nan 8.360 nan 0.000 0.419 148 E N 0.425 120.627 120.200 0.002 0.000 2.415 148 E HA 0.020 4.369 4.350 -0.003 0.000 0.263 148 E C -0.791 175.751 176.600 -0.097 0.000 0.995 148 E CA -0.015 56.363 56.400 -0.038 0.000 0.915 148 E CB 0.281 29.963 29.700 -0.030 0.000 0.951 148 E HN 0.316 nan 8.360 nan 0.000 0.449 149 E N 3.405 123.501 120.200 -0.173 0.000 1.814 149 E HA 0.015 4.363 4.350 -0.003 0.000 0.264 149 E C -0.572 175.907 176.600 -0.201 0.000 1.179 149 E CA -0.080 56.130 56.400 -0.318 0.000 0.972 149 E CB 0.342 29.762 29.700 -0.466 0.000 1.077 149 E HN 0.457 nan 8.360 nan 0.000 0.417 150 E N 1.944 122.056 120.200 -0.147 0.000 2.223 150 E HA 0.223 4.572 4.350 -0.003 0.000 0.282 150 E C -0.464 176.083 176.600 -0.089 0.000 1.046 150 E CA -0.353 55.992 56.400 -0.092 0.000 0.857 150 E CB 1.199 30.864 29.700 -0.057 0.000 1.055 150 E HN 0.458 nan 8.360 nan 0.000 0.409 151 A N 4.391 127.168 122.820 -0.073 0.000 2.388 151 A HA 0.190 4.508 4.320 -0.003 0.000 0.257 151 A C 0.070 177.633 177.584 -0.035 0.000 1.095 151 A CA -0.227 51.776 52.037 -0.057 0.000 0.791 151 A CB 0.589 19.559 19.000 -0.049 0.000 1.029 151 A HN 0.631 nan 8.150 nan 0.000 0.489 152 Q N 0.594 120.379 119.800 -0.026 0.000 2.293 152 Q HA 0.554 4.892 4.340 -0.003 0.000 0.261 152 Q C -1.303 174.691 176.000 -0.010 0.000 0.960 152 Q CA -0.582 55.212 55.803 -0.014 0.000 0.882 152 Q CB 2.088 30.822 28.738 -0.008 0.000 1.275 152 Q HN 0.543 nan 8.270 nan 0.000 0.445 153 V N 3.879 123.788 119.914 -0.008 0.000 2.487 153 V HA 0.282 4.400 4.120 -0.003 0.000 0.298 153 V C 0.640 176.732 176.094 -0.002 0.000 1.028 153 V CA -0.596 61.701 62.300 -0.005 0.000 0.860 153 V CB 1.288 33.108 31.823 -0.006 0.000 0.991 153 V HN 0.974 nan 8.190 nan 0.000 0.427 154 R N 2.210 122.710 120.500 -0.000 0.000 4.059 154 R HA -0.339 3.999 4.340 -0.003 0.000 0.421 154 R C 0.250 176.551 176.300 0.001 0.000 1.034 154 R CA 2.232 58.332 56.100 0.001 0.000 1.621 154 R CB -1.300 29.001 30.300 0.001 0.000 2.247 154 R HN 0.860 nan 8.270 nan 0.000 0.540 155 K N 0.000 120.400 120.400 0.000 0.000 2.780 155 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 155 K CA 0.000 56.287 56.287 0.001 0.000 0.838 155 K CB 0.000 32.501 32.500 0.002 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543