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 3eji_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR KLLVDTPEXX XXXXFNEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQLL RKAEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.408 176.600 -0.320 0.000 0.988 6 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 6 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 7 L N 3.708 124.727 121.223 -0.339 0.000 2.334 7 L HA 0.620 4.947 4.340 -0.022 0.000 0.270 7 L C 0.006 176.566 176.870 -0.517 0.000 1.018 7 L CA -1.061 53.581 54.840 -0.330 0.000 0.811 7 L CB 1.485 43.527 42.059 -0.028 0.000 1.271 7 L HN 0.517 nan 8.230 nan 0.000 0.443 8 H N 0.706 119.849 119.070 0.121 0.000 2.717 8 H HA 0.392 4.935 4.556 -0.022 0.000 0.366 8 H C -1.100 174.284 175.328 0.092 0.000 1.132 8 H CA -0.930 55.170 56.048 0.087 0.000 1.180 8 H CB 2.055 31.873 29.762 0.094 0.000 1.678 8 H HN 0.403 nan 8.280 nan 0.000 0.537 9 K N 2.024 122.495 120.400 0.119 0.000 2.249 9 K HA 0.284 4.590 4.320 -0.022 0.000 0.280 9 K C -0.142 176.523 176.600 0.107 0.000 1.033 9 K CA -0.260 56.054 56.287 0.044 0.000 0.946 9 K CB 1.236 33.657 32.500 -0.131 0.000 1.005 9 K HN 0.577 nan 8.250 nan 0.000 0.469 10 E N 3.138 123.417 120.200 0.131 0.000 2.266 10 E HA 0.273 4.610 4.350 -0.022 0.000 0.268 10 E C -2.523 174.164 176.600 0.145 0.000 0.879 10 E CA -2.355 54.159 56.400 0.189 0.000 0.762 10 E CB 1.877 31.807 29.700 0.383 0.000 1.199 10 E HN 0.339 nan 8.360 nan 0.000 0.422 11 P HA 0.145 nan 4.420 nan 0.000 0.271 11 P C -1.183 176.197 177.300 0.133 0.000 1.218 11 P CA -0.003 63.149 63.100 0.087 0.000 0.780 11 P CB 1.016 32.753 31.700 0.061 0.000 0.901 12 A N 2.026 124.892 122.820 0.077 0.000 2.593 12 A HA 0.779 5.085 4.320 -0.022 0.000 0.290 12 A C -0.945 176.663 177.584 0.040 0.000 1.126 12 A CA -0.450 51.638 52.037 0.085 0.000 0.695 12 A CB 1.206 20.208 19.000 0.003 0.000 1.290 12 A HN 0.419 nan 8.150 nan 0.000 0.414 13 T N 1.159 115.743 114.554 0.050 0.000 2.848 13 T HA 0.481 4.818 4.350 -0.022 0.000 0.285 13 T C -0.534 174.184 174.700 0.031 0.000 0.995 13 T CA -0.360 61.759 62.100 0.033 0.000 0.970 13 T CB 1.191 70.082 68.868 0.039 0.000 0.976 13 T HN 0.795 nan 8.240 nan 0.000 0.441 14 L N 4.119 125.350 121.223 0.013 0.000 2.499 14 L HA 0.306 4.633 4.340 -0.022 0.000 0.273 14 L C 0.547 177.434 176.870 0.027 0.000 1.195 14 L CA 0.599 55.448 54.840 0.014 0.000 0.882 14 L CB -0.141 41.917 42.059 -0.001 0.000 1.133 14 L HN 0.755 nan 8.230 nan 0.000 0.483 15 I N 2.743 123.337 120.570 0.040 0.000 2.681 15 I HA 0.159 4.316 4.170 -0.022 0.000 0.247 15 I C 0.373 176.505 176.117 0.025 0.000 1.091 15 I CA 0.131 61.454 61.300 0.038 0.000 1.442 15 I CB 0.083 38.116 38.000 0.054 0.000 1.219 15 I HN 0.609 nan 8.210 nan 0.000 0.451 16 K N 1.055 121.472 120.400 0.028 0.000 2.565 16 K HA 0.559 4.865 4.320 -0.022 0.000 0.251 16 K C -1.306 175.302 176.600 0.014 0.000 0.956 16 K CA -0.565 55.731 56.287 0.015 0.000 0.809 16 K CB 1.826 34.333 32.500 0.012 0.000 1.267 16 K HN 0.072 nan 8.250 nan 0.000 0.438 17 A N 4.741 127.564 122.820 0.004 0.000 2.450 17 A HA 0.347 4.654 4.320 -0.022 0.000 0.255 17 A C 0.412 177.995 177.584 -0.002 0.000 1.096 17 A CA -0.227 51.812 52.037 0.004 0.000 0.778 17 A CB -0.037 18.964 19.000 0.001 0.000 1.031 17 A HN 0.839 nan 8.150 nan 0.000 0.494 18 I N 0.379 120.952 120.570 0.004 0.000 3.196 18 I HA 0.168 4.324 4.170 -0.022 0.000 0.248 18 I C 0.714 176.822 176.117 -0.015 0.000 1.105 18 I CA 0.709 62.002 61.300 -0.013 0.000 1.482 18 I CB 0.154 38.150 38.000 -0.007 0.000 1.400 18 I HN 0.877 nan 8.210 nan 0.000 0.464 19 D N -1.070 119.339 120.400 0.015 0.000 3.158 19 D HA 0.147 4.774 4.640 -0.022 0.000 0.314 19 D C 1.073 177.413 176.300 0.067 0.000 1.308 19 D CA 0.186 54.216 54.000 0.051 0.000 1.001 19 D CB -0.008 40.827 40.800 0.058 0.000 1.389 19 D HN 0.016 nan 8.370 nan 0.000 0.595 20 G N -0.457 108.393 108.800 0.082 0.000 2.469 20 G HA2 -0.184 3.762 3.960 -0.022 0.000 0.219 20 G HA3 -0.184 3.762 3.960 -0.022 0.000 0.219 20 G C 0.696 175.628 174.900 0.054 0.000 1.150 20 G CA 1.838 46.984 45.100 0.078 0.000 0.763 20 G HN 0.721 nan 8.290 nan 0.000 0.561 21 D N -1.832 118.585 120.400 0.029 0.000 2.513 21 D HA 0.204 4.831 4.640 -0.022 0.000 0.222 21 D C 0.235 176.541 176.300 0.011 0.000 1.210 21 D CA -0.157 53.851 54.000 0.013 0.000 0.825 21 D CB 0.157 40.952 40.800 -0.007 0.000 1.037 21 D HN 0.059 nan 8.370 nan 0.000 0.506 22 T N 0.279 114.844 114.554 0.018 0.000 2.886 22 T HA 0.642 4.979 4.350 -0.022 0.000 0.292 22 T C -0.588 174.134 174.700 0.037 0.000 1.012 22 T CA -0.717 61.398 62.100 0.025 0.000 0.982 22 T CB 2.232 71.102 68.868 0.003 0.000 1.018 22 T HN 0.149 nan 8.240 nan 0.000 0.451 23 V N 0.298 120.252 119.914 0.067 0.000 3.087 23 V HA 0.824 4.930 4.120 -0.022 0.000 0.306 23 V C -1.113 175.053 176.094 0.119 0.000 1.187 23 V CA -1.343 60.996 62.300 0.065 0.000 0.999 23 V CB 2.162 34.006 31.823 0.034 0.000 1.049 23 V HN 0.812 nan 8.190 nan 0.000 0.431 24 K N 2.721 123.179 120.400 0.096 0.000 2.244 24 K HA 0.869 5.175 4.320 -0.022 0.000 0.260 24 K C -1.510 175.169 176.600 0.131 0.000 0.951 24 K CA -0.590 55.777 56.287 0.133 0.000 0.826 24 K CB 1.580 34.130 32.500 0.084 0.000 1.108 24 K HN 0.860 nan 8.250 nan 0.000 0.433 25 L N 3.395 124.745 121.223 0.211 0.000 2.393 25 L HA 0.522 4.849 4.340 -0.022 0.000 0.260 25 L C -0.704 176.302 176.870 0.227 0.000 1.002 25 L CA -1.375 53.566 54.840 0.168 0.000 0.818 25 L CB 1.996 44.098 42.059 0.073 0.000 1.369 25 L HN 0.628 nan 8.230 nan 0.000 0.412 26 M N 2.383 122.085 119.600 0.168 0.000 2.120 26 M HA 0.321 4.787 4.480 -0.022 0.000 0.354 26 M C -1.359 175.097 176.300 0.261 0.000 1.287 26 M CA 0.088 55.498 55.300 0.182 0.000 1.103 26 M CB 0.295 32.959 32.600 0.106 0.000 1.623 26 M HN 0.385 nan 8.290 nan 0.000 0.471 27 Y N 3.974 124.382 120.300 0.180 0.000 2.406 27 Y HA 0.370 4.907 4.550 -0.021 0.000 0.340 27 Y C -0.166 175.838 175.900 0.173 0.000 0.975 27 Y CA -1.207 57.019 58.100 0.211 0.000 1.056 27 Y CB 1.205 39.916 38.460 0.419 0.000 1.210 27 Y HN 0.786 nan 8.280 nan 0.000 0.448 28 K N 4.817 124.900 120.400 -0.529 0.000 3.078 28 K HA -0.246 4.061 4.320 -0.022 0.000 0.261 28 K C 0.912 177.418 176.600 -0.157 0.000 0.947 28 K CA 1.190 57.225 56.287 -0.419 0.000 0.702 28 K CB -1.542 30.590 32.500 -0.613 0.000 1.318 28 K HN 1.398 nan 8.250 nan 0.000 0.473 29 G N -1.016 107.745 108.800 -0.066 0.000 2.205 29 G HA2 -0.299 3.648 3.960 -0.022 0.000 0.261 29 G HA3 -0.299 3.648 3.960 -0.022 0.000 0.261 29 G C -0.192 174.719 174.900 0.019 0.000 0.980 29 G CA 0.519 45.610 45.100 -0.016 0.000 0.632 29 G HN 0.312 nan 8.290 nan 0.000 0.533 30 Q N 0.503 120.331 119.800 0.047 0.000 2.365 30 Q HA 0.492 4.819 4.340 -0.022 0.000 0.269 30 Q C -2.736 173.342 176.000 0.130 0.000 1.061 30 Q CA -2.056 53.793 55.803 0.077 0.000 0.816 30 Q CB 2.780 31.562 28.738 0.075 0.000 1.325 30 Q HN 0.275 nan 8.270 nan 0.000 0.446 31 P HA 0.229 nan 4.420 nan 0.000 0.276 31 P C -0.786 176.594 177.300 0.133 0.000 1.230 31 P CA -0.045 63.130 63.100 0.125 0.000 0.776 31 P CB 0.829 32.578 31.700 0.081 0.000 0.888 32 M N 1.738 121.443 119.600 0.175 0.000 2.465 32 M HA 0.310 4.777 4.480 -0.022 0.000 0.284 32 M C -1.229 175.132 176.300 0.102 0.000 1.212 32 M CA -0.268 55.087 55.300 0.092 0.000 0.910 32 M CB 2.352 34.981 32.600 0.048 0.000 1.725 32 M HN 0.065 nan 8.290 nan 0.000 0.477 33 T N 3.406 117.949 114.554 -0.019 0.000 2.806 33 T HA 0.577 4.914 4.350 -0.022 0.000 0.290 33 T C -1.198 173.432 174.700 -0.117 0.000 0.966 33 T CA 0.050 62.161 62.100 0.019 0.000 1.060 33 T CB 0.185 69.053 68.868 -0.000 0.000 0.927 33 T HN 0.339 nan 8.240 nan 0.000 0.485 34 F N 2.081 122.020 119.950 -0.018 0.000 2.469 34 F HA 0.626 5.139 4.527 -0.023 0.000 0.332 34 F C 0.452 176.216 175.800 -0.059 0.000 1.103 34 F CA -1.184 56.784 58.000 -0.054 0.000 0.979 34 F CB 1.569 40.507 39.000 -0.104 0.000 1.137 34 F HN 0.257 nan 8.300 nan 0.000 0.463 35 R N 3.036 123.581 120.500 0.075 0.000 2.338 35 R HA 0.358 4.685 4.340 -0.022 0.000 0.317 35 R C -1.099 175.198 176.300 -0.005 0.000 0.968 35 R CA -0.721 55.386 56.100 0.012 0.000 0.849 35 R CB 0.687 30.962 30.300 -0.042 0.000 1.128 35 R HN 0.520 nan 8.270 nan 0.000 0.448 36 K N 4.758 125.147 120.400 -0.018 0.000 2.383 36 K HA 0.125 4.432 4.320 -0.022 0.000 0.286 36 K C -0.136 176.419 176.600 -0.076 0.000 1.051 36 K CA -0.114 56.143 56.287 -0.049 0.000 0.974 36 K CB 0.506 32.990 32.500 -0.027 0.000 0.968 36 K HN 0.491 nan 8.250 nan 0.000 0.475 37 L N 4.495 125.621 121.223 -0.162 0.000 2.525 37 L HA -0.117 4.210 4.340 -0.022 0.000 0.278 37 L C 1.064 177.928 176.870 -0.010 0.000 1.218 37 L CA 0.379 55.118 54.840 -0.167 0.000 0.878 37 L CB -0.016 41.744 42.059 -0.498 0.000 1.127 37 L HN 0.770 nan 8.230 nan 0.000 0.492 38 L N 1.899 123.143 121.223 0.035 0.000 4.429 38 L HA -0.200 4.127 4.340 -0.022 0.000 0.422 38 L C -0.299 176.602 176.870 0.052 0.000 1.149 38 L CA 0.330 55.221 54.840 0.086 0.000 0.972 38 L CB -1.672 40.494 42.059 0.179 0.000 2.059 38 L HN 0.554 nan 8.230 nan 0.000 0.870 39 V N -4.671 115.251 119.914 0.013 0.000 2.876 39 V HA 0.810 4.916 4.120 -0.022 0.000 0.312 39 V C -0.533 175.537 176.094 -0.040 0.000 1.085 39 V CA -0.748 61.547 62.300 -0.007 0.000 0.945 39 V CB 2.622 34.447 31.823 0.003 0.000 1.017 39 V HN 0.070 nan 8.190 nan 0.000 0.428 40 D N 2.989 123.353 120.400 -0.059 0.000 2.462 40 D HA 0.457 5.084 4.640 -0.022 0.000 0.245 40 D C 0.210 176.467 176.300 -0.072 0.000 1.122 40 D CA 0.027 53.984 54.000 -0.073 0.000 0.864 40 D CB 1.985 42.722 40.800 -0.104 0.000 1.098 40 D HN 0.989 nan 8.370 nan 0.000 0.541 41 T N -0.491 114.031 114.554 -0.052 0.000 2.904 41 T HA 0.541 4.878 4.350 -0.022 0.000 0.290 41 T C -2.456 172.218 174.700 -0.043 0.000 1.018 41 T CA -1.754 60.318 62.100 -0.048 0.000 1.075 41 T CB 1.200 70.060 68.868 -0.014 0.000 0.986 41 T HN -0.051 nan 8.240 nan 0.000 0.523 42 P HA 0.331 nan 4.420 nan 0.000 0.271 42 P C 0.124 177.422 177.300 -0.004 0.000 1.216 42 P CA -0.313 62.766 63.100 -0.034 0.000 0.776 42 P CB 0.402 32.085 31.700 -0.028 0.000 0.881 51 N N 2.672 121.413 118.700 0.068 0.000 2.276 51 N HA 0.079 4.806 4.740 -0.022 0.000 0.212 51 N C -0.147 175.317 175.510 -0.078 0.000 1.127 51 N CA 0.536 53.579 53.050 -0.013 0.000 0.834 51 N CB 0.201 38.728 38.487 0.067 0.000 1.014 51 N HN 0.653 nan 8.380 nan 0.000 0.491 52 E N -0.172 119.966 120.200 -0.104 0.000 2.412 52 E HA 0.317 4.653 4.350 -0.022 0.000 0.255 52 E C -0.635 175.865 176.600 -0.167 0.000 0.933 52 E CA -0.847 55.485 56.400 -0.113 0.000 0.823 52 E CB 1.550 31.206 29.700 -0.072 0.000 1.352 52 E HN -0.252 nan 8.360 nan 0.000 0.406 53 K N 0.233 120.537 120.400 -0.161 0.000 2.383 53 K HA 0.027 4.333 4.320 -0.022 0.000 0.286 53 K C -1.027 175.469 176.600 -0.173 0.000 1.051 53 K CA 0.196 56.326 56.287 -0.263 0.000 0.974 53 K CB -0.119 32.234 32.500 -0.245 0.000 0.968 53 K HN 0.592 nan 8.250 nan 0.000 0.475 54 Y N 0.384 120.589 120.300 -0.159 0.000 4.936 54 Y HA -0.266 4.268 4.550 -0.026 0.000 0.266 54 Y C 1.311 177.125 175.900 -0.143 0.000 0.909 54 Y CA 0.882 58.892 58.100 -0.149 0.000 1.828 54 Y CB -2.044 36.322 38.460 -0.157 0.000 1.283 54 Y HN 0.896 nan 8.280 nan 0.000 0.511 55 G N 0.263 109.012 108.800 -0.086 0.000 2.480 55 G HA2 -0.202 3.745 3.960 -0.022 0.000 0.216 55 G HA3 -0.202 3.745 3.960 -0.022 0.000 0.216 55 G C -0.518 174.318 174.900 -0.105 0.000 1.200 55 G CA 1.667 46.707 45.100 -0.101 0.000 0.782 55 G HN 0.394 nan 8.290 nan 0.000 0.554 56 P HA 0.038 nan 4.420 nan 0.000 0.220 56 P C 1.378 178.698 177.300 0.033 0.000 1.148 56 P CA 1.091 64.061 63.100 -0.216 0.000 0.803 56 P CB 0.143 31.567 31.700 -0.460 0.000 0.782 57 E N -0.052 120.161 120.200 0.022 0.000 2.028 57 E HA -0.095 4.242 4.350 -0.022 0.000 0.191 57 E C 2.201 178.878 176.600 0.128 0.000 0.988 57 E CA 1.496 57.956 56.400 0.100 0.000 0.799 57 E CB -1.315 28.485 29.700 0.167 0.000 0.755 57 E HN 0.083 nan 8.360 nan 0.000 0.447 58 A N 0.360 123.236 122.820 0.092 0.000 1.940 58 A HA -0.206 4.101 4.320 -0.022 0.000 0.219 58 A C 2.346 180.028 177.584 0.163 0.000 1.176 58 A CA 1.961 54.051 52.037 0.089 0.000 0.631 58 A CB -0.685 18.333 19.000 0.030 0.000 0.814 58 A HN 0.199 nan 8.150 nan 0.000 0.446 59 S N -0.295 115.506 115.700 0.169 0.000 2.368 59 S HA -0.004 4.452 4.470 -0.022 0.000 0.224 59 S C 2.302 176.999 174.600 0.162 0.000 1.029 59 S CA 1.125 59.434 58.200 0.183 0.000 0.988 59 S CB -0.421 62.944 63.200 0.275 0.000 0.838 59 S HN 0.797 nan 8.310 nan 0.000 0.462 60 A N 0.844 123.768 122.820 0.173 0.000 1.898 60 A HA -0.029 4.278 4.320 -0.022 0.000 0.216 60 A C 1.878 179.543 177.584 0.134 0.000 1.181 60 A CA 1.232 53.352 52.037 0.137 0.000 0.620 60 A CB -0.836 18.242 19.000 0.131 0.000 0.819 60 A HN 0.489 nan 8.150 nan 0.000 0.442 61 F N 1.259 121.228 119.950 0.031 0.000 2.046 61 F HA -0.188 4.327 4.527 -0.020 0.000 0.297 61 F C 2.566 178.370 175.800 0.008 0.000 1.123 61 F CA 2.494 60.503 58.000 0.016 0.000 1.199 61 F CB -0.685 38.321 39.000 0.010 0.000 0.972 61 F HN 0.209 nan 8.300 nan 0.000 0.474 62 T N 0.701 115.380 114.554 0.208 0.000 2.684 62 T HA -0.295 4.042 4.350 -0.022 0.000 0.267 62 T C 1.961 176.648 174.700 -0.021 0.000 1.036 62 T CA 1.935 64.080 62.100 0.075 0.000 1.148 62 T CB -0.436 68.505 68.868 0.121 0.000 0.863 62 T HN 0.279 nan 8.240 nan 0.000 0.436 63 K N 1.141 121.547 120.400 0.010 0.000 2.020 63 K HA -0.204 4.102 4.320 -0.022 0.000 0.212 63 K C 2.359 178.931 176.600 -0.047 0.000 1.050 63 K CA 1.794 58.076 56.287 -0.008 0.000 0.929 63 K CB -0.170 32.341 32.500 0.018 0.000 0.714 63 K HN 0.200 nan 8.250 nan 0.000 0.443 64 K N -0.123 120.233 120.400 -0.073 0.000 2.032 64 K HA -0.158 4.149 4.320 -0.022 0.000 0.209 64 K C 2.255 178.769 176.600 -0.144 0.000 1.048 64 K CA 1.803 58.026 56.287 -0.105 0.000 0.927 64 K CB -0.026 32.399 32.500 -0.126 0.000 0.712 64 K HN 0.158 nan 8.250 nan 0.000 0.441 65 M N 0.712 120.178 119.600 -0.224 0.000 2.080 65 M HA -0.156 4.310 4.480 -0.022 0.000 0.260 65 M C 2.399 178.627 176.300 -0.119 0.000 1.068 65 M CA 1.618 56.788 55.300 -0.216 0.000 1.109 65 M CB -0.792 31.637 32.600 -0.284 0.000 1.342 65 M HN 0.255 nan 8.290 nan 0.000 0.405 66 V N -2.140 117.720 119.914 -0.089 0.000 2.488 66 V HA -0.120 3.986 4.120 -0.022 0.000 0.246 66 V C 1.845 177.913 176.094 -0.043 0.000 1.046 66 V CA 1.354 63.620 62.300 -0.057 0.000 1.053 66 V CB -1.089 30.708 31.823 -0.043 0.000 0.679 66 V HN 0.412 nan 8.190 nan 0.000 0.458 67 E N 1.262 121.437 120.200 -0.042 0.000 2.106 67 E HA -0.142 4.194 4.350 -0.022 0.000 0.192 67 E C 1.629 178.209 176.600 -0.032 0.000 0.984 67 E CA 1.467 57.849 56.400 -0.031 0.000 0.806 67 E CB -0.252 29.433 29.700 -0.026 0.000 0.750 67 E HN 0.607 nan 8.360 nan 0.000 0.458 68 N N 0.311 118.984 118.700 -0.045 0.000 2.336 68 N HA 0.081 4.807 4.740 -0.022 0.000 0.189 68 N C -0.131 175.356 175.510 -0.038 0.000 1.113 68 N CA 0.166 53.191 53.050 -0.042 0.000 0.858 68 N CB 0.389 38.844 38.487 -0.053 0.000 0.970 68 N HN 0.027 nan 8.380 nan 0.000 0.471 69 A N 1.287 124.084 122.820 -0.038 0.000 2.425 69 A HA 0.160 4.466 4.320 -0.022 0.000 0.249 69 A C 1.308 178.881 177.584 -0.018 0.000 1.084 69 A CA -0.334 51.686 52.037 -0.028 0.000 0.781 69 A CB 0.546 19.530 19.000 -0.027 0.000 1.019 69 A HN 0.282 nan 8.150 nan 0.000 0.490 70 K N 1.159 121.551 120.400 -0.013 0.000 2.211 70 K HA 0.098 4.405 4.320 -0.022 0.000 0.201 70 K C -0.122 176.476 176.600 -0.004 0.000 1.052 70 K CA 0.789 57.071 56.287 -0.008 0.000 0.973 70 K CB 0.086 32.583 32.500 -0.006 0.000 0.766 70 K HN 0.526 nan 8.250 nan 0.000 0.466 71 K N 1.418 121.817 120.400 -0.002 0.000 2.413 71 K HA 0.380 4.687 4.320 -0.022 0.000 0.257 71 K C -1.019 175.585 176.600 0.006 0.000 0.946 71 K CA -0.635 55.654 56.287 0.003 0.000 0.823 71 K CB 2.033 34.535 32.500 0.003 0.000 1.109 71 K HN -0.054 nan 8.250 nan 0.000 0.427 72 I N 2.746 123.317 120.570 0.003 0.000 2.412 72 I HA 0.324 4.480 4.170 -0.022 0.000 0.296 72 I C 0.009 176.128 176.117 0.003 0.000 0.987 72 I CA -0.440 60.859 61.300 -0.002 0.000 1.180 72 I CB 1.645 39.628 38.000 -0.029 0.000 1.340 72 I HN 0.643 nan 8.210 nan 0.000 0.455 73 E N 3.927 124.142 120.200 0.025 0.000 2.317 73 E HA 0.586 4.923 4.350 -0.022 0.000 0.270 73 E C -1.169 175.431 176.600 -0.000 0.000 0.885 73 E CA -0.784 55.629 56.400 0.021 0.000 0.760 73 E CB 3.268 32.974 29.700 0.010 0.000 1.227 73 E HN 0.422 nan 8.360 nan 0.000 0.434 74 V N -0.765 119.094 119.914 -0.092 0.000 2.555 74 V HA 0.606 4.712 4.120 -0.022 0.000 0.302 74 V C -0.537 175.491 176.094 -0.109 0.000 1.038 74 V CA -0.647 61.496 62.300 -0.261 0.000 0.887 74 V CB 1.677 33.051 31.823 -0.748 0.000 0.991 74 V HN 0.791 nan 8.190 nan 0.000 0.434 75 E N 3.795 123.975 120.200 -0.033 0.000 2.279 75 E HA 0.461 4.798 4.350 -0.022 0.000 0.252 75 E C -1.397 175.249 176.600 0.076 0.000 0.894 75 E CA -0.664 55.827 56.400 0.153 0.000 0.785 75 E CB 1.103 31.052 29.700 0.415 0.000 1.237 75 E HN 0.687 nan 8.360 nan 0.000 0.418 76 F N 2.212 122.273 119.950 0.184 0.000 2.496 76 F HA 0.109 4.623 4.527 -0.022 0.000 0.344 76 F C 1.372 177.274 175.800 0.171 0.000 1.155 76 F CA 0.211 58.292 58.000 0.136 0.000 1.302 76 F CB 0.510 39.582 39.000 0.121 0.000 1.159 76 F HN 0.504 nan 8.300 nan 0.000 0.595 77 D N 0.586 121.174 120.400 0.313 0.000 2.496 77 D HA 0.145 4.772 4.640 -0.022 0.000 0.283 77 D C 0.832 177.251 176.300 0.199 0.000 1.214 77 D CA -0.269 53.889 54.000 0.263 0.000 1.089 77 D CB 0.841 41.769 40.800 0.214 0.000 1.141 77 D HN 0.569 nan 8.370 nan 0.000 0.580 78 K N -0.857 119.625 120.400 0.137 0.000 2.379 78 K HA 0.307 4.614 4.320 -0.022 0.000 0.194 78 K C 1.060 177.706 176.600 0.075 0.000 1.031 78 K CA -0.257 56.086 56.287 0.093 0.000 1.037 78 K CB 0.347 32.883 32.500 0.061 0.000 0.824 78 K HN 0.187 nan 8.250 nan 0.000 0.516 79 G N 1.052 109.903 108.800 0.086 0.000 2.574 79 G HA2 0.103 4.050 3.960 -0.022 0.000 0.248 79 G HA3 0.103 4.050 3.960 -0.022 0.000 0.248 79 G C -0.940 174.003 174.900 0.072 0.000 1.422 79 G CA -0.806 44.331 45.100 0.062 0.000 1.051 79 G HN 0.217 nan 8.290 nan 0.000 0.560 80 Q N -0.671 119.166 119.800 0.062 0.000 2.330 80 Q HA 0.186 4.513 4.340 -0.022 0.000 0.279 80 Q C 0.823 176.916 176.000 0.155 0.000 1.024 80 Q CA 0.241 56.096 55.803 0.087 0.000 0.900 80 Q CB 1.112 29.897 28.738 0.079 0.000 1.221 80 Q HN 0.357 nan 8.270 nan 0.000 0.396 81 R N 0.273 120.833 120.500 0.100 0.000 2.280 81 R HA 0.103 4.430 4.340 -0.022 0.000 0.195 81 R C -0.114 176.279 176.300 0.155 0.000 0.935 81 R CA 0.560 56.739 56.100 0.133 0.000 1.033 81 R CB 0.839 31.045 30.300 -0.157 0.000 0.964 81 R HN 0.487 nan 8.270 nan 0.000 0.489 82 T N 0.348 114.963 114.554 0.101 0.000 2.893 82 T HA 0.219 4.555 4.350 -0.022 0.000 0.293 82 T C -0.980 173.772 174.700 0.086 0.000 1.027 82 T CA -1.159 60.974 62.100 0.056 0.000 0.988 82 T CB 2.064 70.936 68.868 0.008 0.000 1.043 82 T HN 0.090 nan 8.240 nan 0.000 0.461 83 D N 0.884 121.295 120.400 0.017 0.000 2.447 83 D HA 0.179 4.806 4.640 -0.022 0.000 0.265 83 D C 1.178 177.471 176.300 -0.012 0.000 1.250 83 D CA -0.822 53.171 54.000 -0.010 0.000 1.046 83 D CB 0.646 41.368 40.800 -0.130 0.000 1.095 83 D HN 0.596 nan 8.370 nan 0.000 0.555 84 K N -1.331 119.012 120.400 -0.096 0.000 2.439 84 K HA -0.085 4.222 4.320 -0.022 0.000 0.197 84 K C 0.901 177.273 176.600 -0.380 0.000 1.041 84 K CA 0.837 56.971 56.287 -0.256 0.000 0.970 84 K CB -0.459 31.823 32.500 -0.364 0.000 0.773 84 K HN 0.402 nan 8.250 nan 0.000 0.479 85 Y N 0.713 120.999 120.300 -0.023 0.000 2.468 85 Y HA 0.240 4.778 4.550 -0.020 0.000 0.268 85 Y C 1.344 177.222 175.900 -0.036 0.000 1.177 85 Y CA 0.140 58.223 58.100 -0.029 0.000 1.265 85 Y CB 0.872 39.310 38.460 -0.037 0.000 1.103 85 Y HN 0.345 nan 8.280 nan 0.000 0.522 86 G N 0.875 109.698 108.800 0.040 0.000 2.159 86 G HA2 -0.290 3.656 3.960 -0.022 0.000 0.256 86 G HA3 -0.290 3.656 3.960 -0.022 0.000 0.256 86 G C 0.202 175.083 174.900 -0.031 0.000 0.977 86 G CA -0.450 44.651 45.100 0.002 0.000 0.652 86 G HN 0.328 nan 8.290 nan 0.000 0.531 87 R N 0.567 121.054 120.500 -0.021 0.000 2.340 87 R HA 0.482 4.809 4.340 -0.022 0.000 0.300 87 R C 1.137 177.345 176.300 -0.154 0.000 1.069 87 R CA 0.068 56.110 56.100 -0.096 0.000 0.984 87 R CB 0.900 31.173 30.300 -0.045 0.000 1.003 87 R HN 0.305 nan 8.270 nan 0.000 0.459 88 G N 3.612 112.181 108.800 -0.385 0.000 2.272 88 G HA2 0.075 4.022 3.960 -0.022 0.000 0.247 88 G HA3 0.075 4.022 3.960 -0.022 0.000 0.247 88 G C -0.054 174.809 174.900 -0.063 0.000 1.272 88 G CA -0.388 44.490 45.100 -0.371 0.000 0.921 88 G HN 0.426 nan 8.290 nan 0.000 0.495 89 L N 2.351 123.644 121.223 0.116 0.000 2.264 89 L HA 0.619 4.946 4.340 -0.022 0.000 0.287 89 L C 0.515 177.381 176.870 -0.007 0.000 1.039 89 L CA -0.383 54.489 54.840 0.054 0.000 0.829 89 L CB 0.861 42.960 42.059 0.066 0.000 1.211 89 L HN 0.669 nan 8.230 nan 0.000 0.427 90 A N 2.698 125.429 122.820 -0.149 0.000 2.593 90 A HA 0.756 5.062 4.320 -0.022 0.000 0.290 90 A C -1.756 175.600 177.584 -0.381 0.000 1.126 90 A CA -0.525 51.304 52.037 -0.346 0.000 0.695 90 A CB 1.099 19.815 19.000 -0.474 0.000 1.290 90 A HN 0.419 nan 8.150 nan 0.000 0.414 91 Y N 0.976 121.246 120.300 -0.050 0.000 2.327 91 Y HA 0.488 5.024 4.550 -0.023 0.000 0.336 91 Y C 0.314 176.110 175.900 -0.172 0.000 1.035 91 Y CA -0.620 57.427 58.100 -0.088 0.000 1.165 91 Y CB 0.807 39.297 38.460 0.050 0.000 1.181 91 Y HN 0.304 nan 8.280 nan 0.000 0.494 92 I N 4.734 125.211 120.570 -0.155 0.000 2.354 92 I HA 0.253 4.409 4.170 -0.022 0.000 0.292 92 I C -0.748 175.202 176.117 -0.279 0.000 0.989 92 I CA -1.488 59.713 61.300 -0.166 0.000 1.188 92 I CB 0.486 38.391 38.000 -0.159 0.000 1.342 92 I HN 0.548 nan 8.210 nan 0.000 0.457 93 Y N 3.634 123.896 120.300 -0.064 0.000 2.393 93 Y HA 0.662 5.200 4.550 -0.020 0.000 0.341 93 Y C 0.367 176.233 175.900 -0.057 0.000 0.988 93 Y CA -0.990 57.081 58.100 -0.049 0.000 1.078 93 Y CB 2.062 40.497 38.460 -0.041 0.000 1.203 93 Y HN 0.646 nan 8.280 nan 0.000 0.453 94 A N 2.324 125.189 122.820 0.075 0.000 2.273 94 A HA 0.519 4.825 4.320 -0.022 0.000 0.315 94 A C -0.547 177.060 177.584 0.039 0.000 1.256 94 A CA -0.715 51.338 52.037 0.026 0.000 0.851 94 A CB 0.078 19.061 19.000 -0.028 0.000 1.172 94 A HN 0.912 nan 8.150 nan 0.000 0.508 95 D N 2.063 122.483 120.400 0.034 0.000 2.689 95 D HA -0.203 4.424 4.640 -0.022 0.000 0.237 95 D C 1.180 177.503 176.300 0.039 0.000 1.148 95 D CA 2.491 56.505 54.000 0.022 0.000 0.656 95 D CB -1.313 39.489 40.800 0.004 0.000 1.050 95 D HN 1.906 nan 8.370 nan 0.000 0.426 96 G N -0.866 107.973 108.800 0.065 0.000 2.184 96 G HA2 -0.357 3.590 3.960 -0.022 0.000 0.264 96 G HA3 -0.357 3.590 3.960 -0.022 0.000 0.264 96 G C 0.208 175.223 174.900 0.193 0.000 0.975 96 G CA 0.702 45.844 45.100 0.070 0.000 0.642 96 G HN 0.402 nan 8.290 nan 0.000 0.536 97 K N 0.460 120.966 120.400 0.177 0.000 2.265 97 K HA 0.436 4.742 4.320 -0.022 0.000 0.267 97 K C 0.232 176.856 176.600 0.040 0.000 0.994 97 K CA -0.819 55.540 56.287 0.120 0.000 0.860 97 K CB 1.574 34.098 32.500 0.040 0.000 1.099 97 K HN 0.279 nan 8.250 nan 0.000 0.448 98 M N 4.532 124.065 119.600 -0.113 0.000 2.364 98 M HA -0.051 4.416 4.480 -0.022 0.000 0.342 98 M C 0.945 177.101 176.300 -0.240 0.000 1.601 98 M CA 0.049 55.034 55.300 -0.524 0.000 1.156 98 M CB 0.548 32.743 32.600 -0.674 0.000 1.912 98 M HN 0.385 nan 8.290 nan 0.000 0.460 99 V N 4.915 124.706 119.914 -0.205 0.000 2.392 99 V HA -0.318 3.789 4.120 -0.022 0.000 0.249 99 V C 1.637 177.731 176.094 0.001 0.000 1.059 99 V CA 2.175 64.447 62.300 -0.046 0.000 1.051 99 V CB -1.085 30.715 31.823 -0.038 0.000 0.658 99 V HN 0.808 nan 8.190 nan 0.000 0.455 100 N N 0.470 119.131 118.700 -0.065 0.000 2.058 100 N HA -0.200 4.527 4.740 -0.022 0.000 0.191 100 N C 1.872 177.377 175.510 -0.008 0.000 1.037 100 N CA 1.684 54.729 53.050 -0.008 0.000 0.848 100 N CB -0.417 38.098 38.487 0.048 0.000 1.021 100 N HN 0.641 nan 8.380 nan 0.000 0.422 101 E N 0.398 120.565 120.200 -0.055 0.000 2.058 101 E HA -0.177 4.160 4.350 -0.022 0.000 0.194 101 E C 1.836 178.431 176.600 -0.009 0.000 0.997 101 E CA 1.222 57.594 56.400 -0.047 0.000 0.801 101 E CB -0.120 29.521 29.700 -0.098 0.000 0.746 101 E HN 0.386 nan 8.360 nan 0.000 0.450 102 A N 1.017 123.861 122.820 0.039 0.000 1.902 102 A HA -0.175 4.131 4.320 -0.022 0.000 0.217 102 A C 2.223 179.814 177.584 0.012 0.000 1.181 102 A CA 1.249 53.368 52.037 0.135 0.000 0.623 102 A CB -0.740 18.452 19.000 0.320 0.000 0.818 102 A HN 0.310 nan 8.150 nan 0.000 0.443 103 L N -0.560 120.663 121.223 -0.001 0.000 2.012 103 L HA -0.211 4.115 4.340 -0.022 0.000 0.210 103 L C 2.570 179.315 176.870 -0.208 0.000 1.073 103 L CA 1.505 56.198 54.840 -0.245 0.000 0.748 103 L CB -0.561 41.453 42.059 -0.075 0.000 0.891 103 L HN 0.274 nan 8.230 nan 0.000 0.431 104 V N -0.459 119.407 119.914 -0.080 0.000 2.358 104 V HA -0.251 3.855 4.120 -0.022 0.000 0.246 104 V C 2.585 178.664 176.094 -0.024 0.000 1.047 104 V CA 1.808 64.094 62.300 -0.023 0.000 1.035 104 V CB -0.613 31.220 31.823 0.017 0.000 0.658 104 V HN 0.404 nan 8.190 nan 0.000 0.452 105 R N 0.629 121.101 120.500 -0.047 0.000 2.115 105 R HA -0.146 4.180 4.340 -0.022 0.000 0.230 105 R C 2.094 178.356 176.300 -0.063 0.000 1.111 105 R CA 1.421 57.498 56.100 -0.038 0.000 0.976 105 R CB -0.499 29.788 30.300 -0.021 0.000 0.870 105 R HN 0.458 nan 8.270 nan 0.000 0.445 106 Q N -0.395 119.312 119.800 -0.154 0.000 2.482 106 Q HA 0.155 4.482 4.340 -0.022 0.000 0.209 106 Q C 0.403 176.284 176.000 -0.197 0.000 0.961 106 Q CA 0.881 56.551 55.803 -0.222 0.000 0.945 106 Q CB 0.100 28.528 28.738 -0.516 0.000 1.012 106 Q HN 0.515 nan 8.270 nan 0.000 0.515 107 G N 0.263 109.003 108.800 -0.101 0.000 2.273 107 G HA2 -0.255 3.692 3.960 -0.022 0.000 0.280 107 G HA3 -0.255 3.692 3.960 -0.022 0.000 0.280 107 G C 0.242 174.966 174.900 -0.293 0.000 1.047 107 G CA 0.629 45.706 45.100 -0.038 0.000 0.869 107 G HN 0.431 nan 8.290 nan 0.000 0.502 108 L N -0.875 120.165 121.223 -0.305 0.000 2.766 108 L HA 0.639 4.966 4.340 -0.022 0.000 0.242 108 L C 1.106 177.844 176.870 -0.220 0.000 1.136 108 L CA 0.613 55.262 54.840 -0.318 0.000 0.933 108 L CB 0.322 42.156 42.059 -0.374 0.000 1.241 108 L HN 0.612 nan 8.230 nan 0.000 0.522 109 A N -0.046 122.665 122.820 -0.182 0.000 2.589 109 A HA 0.639 4.946 4.320 -0.022 0.000 0.296 109 A C -1.130 176.413 177.584 -0.068 0.000 1.062 109 A CA -0.696 51.268 52.037 -0.121 0.000 0.686 109 A CB 1.427 20.381 19.000 -0.077 0.000 1.282 109 A HN 0.012 nan 8.150 nan 0.000 0.404 110 K N 0.506 120.865 120.400 -0.068 0.000 2.095 110 K HA 0.614 4.921 4.320 -0.022 0.000 0.252 110 K C -0.548 176.066 176.600 0.023 0.000 0.977 110 K CA -0.779 55.526 56.287 0.030 0.000 0.900 110 K CB 1.797 34.278 32.500 -0.031 0.000 1.060 110 K HN 0.378 nan 8.250 nan 0.000 0.449 111 V N 2.194 122.148 119.914 0.066 0.000 2.555 111 V HA 0.148 4.255 4.120 -0.022 0.000 0.286 111 V C 0.353 176.429 176.094 -0.030 0.000 1.044 111 V CA -0.250 62.073 62.300 0.037 0.000 1.026 111 V CB 0.791 32.654 31.823 0.066 0.000 0.981 111 V HN 0.890 nan 8.190 nan 0.000 0.480 112 A N 4.855 127.646 122.820 -0.048 0.000 2.257 112 A HA 0.712 5.018 4.320 -0.022 0.000 0.289 112 A C -0.607 176.943 177.584 -0.058 0.000 1.095 112 A CA -0.484 51.461 52.037 -0.153 0.000 0.836 112 A CB 0.224 19.169 19.000 -0.091 0.000 1.111 112 A HN 0.677 nan 8.150 nan 0.000 0.497 113 Y N -0.058 120.291 120.300 0.080 0.000 2.457 113 Y HA 0.278 4.814 4.550 -0.023 0.000 0.341 113 Y C 0.930 176.896 175.900 0.109 0.000 1.240 113 Y CA -0.472 57.680 58.100 0.087 0.000 1.437 113 Y CB -0.129 38.382 38.460 0.084 0.000 1.328 113 Y HN 0.298 nan 8.280 nan 0.000 0.588 114 V N 3.096 123.170 119.914 0.266 0.000 2.694 114 V HA -0.160 3.946 4.120 -0.022 0.000 0.306 114 V C -0.448 175.788 176.094 0.236 0.000 1.054 114 V CA -0.018 62.403 62.300 0.202 0.000 1.161 114 V CB -0.567 31.338 31.823 0.137 0.000 0.916 114 V HN 0.686 nan 8.190 nan 0.000 0.490 115 Y N 5.569 125.925 120.300 0.093 0.000 2.334 115 Y HA 0.385 4.922 4.550 -0.022 0.000 0.336 115 Y C 0.687 176.620 175.900 0.056 0.000 0.960 115 Y CA -1.266 56.880 58.100 0.077 0.000 1.164 115 Y CB 0.719 39.221 38.460 0.069 0.000 1.155 115 Y HN 0.676 nan 8.280 nan 0.000 0.478 116 K N 4.730 124.919 120.400 -0.352 0.000 3.156 116 K HA -0.233 4.074 4.320 -0.022 0.000 0.266 116 K C 0.813 177.353 176.600 -0.102 0.000 0.966 116 K CA 1.112 57.206 56.287 -0.322 0.000 0.719 116 K CB -1.987 30.173 32.500 -0.566 0.000 1.333 116 K HN 1.405 nan 8.250 nan 0.000 0.468 117 G N -0.147 108.634 108.800 -0.031 0.000 2.176 117 G HA2 -0.289 3.658 3.960 -0.022 0.000 0.253 117 G HA3 -0.289 3.658 3.960 -0.022 0.000 0.253 117 G C -0.094 174.840 174.900 0.056 0.000 0.979 117 G CA 0.111 45.219 45.100 0.012 0.000 0.641 117 G HN 0.391 nan 8.290 nan 0.000 0.530 118 N N 1.455 120.208 118.700 0.088 0.000 3.034 118 N HA 0.243 4.969 4.740 -0.022 0.000 0.265 118 N C 0.767 176.366 175.510 0.149 0.000 1.166 118 N CA 0.421 53.546 53.050 0.124 0.000 1.081 118 N CB 0.548 39.115 38.487 0.134 0.000 1.378 118 N HN 0.683 nan 8.380 nan 0.000 0.520 119 N N -1.040 117.739 118.700 0.130 0.000 2.160 119 N HA 0.012 4.739 4.740 -0.022 0.000 0.226 119 N C 0.819 176.383 175.510 0.089 0.000 1.256 119 N CA -0.202 52.922 53.050 0.124 0.000 0.890 119 N CB -0.077 38.461 38.487 0.084 0.000 1.116 119 N HN -0.115 nan 8.380 nan 0.000 0.517 120 T N 0.212 114.796 114.554 0.050 0.000 2.665 120 T HA -0.151 4.186 4.350 -0.022 0.000 0.268 120 T C 0.593 175.149 174.700 -0.241 0.000 1.035 120 T CA 1.513 63.525 62.100 -0.146 0.000 1.151 120 T CB -0.325 68.364 68.868 -0.299 0.000 0.862 120 T HN 0.434 nan 8.240 nan 0.000 0.438 121 H N 0.317 119.384 119.070 -0.005 0.000 2.505 121 H HA 0.298 4.840 4.556 -0.023 0.000 0.289 121 H C 1.883 177.222 175.328 0.018 0.000 1.052 121 H CA -0.052 55.935 56.048 -0.102 0.000 1.156 121 H CB -0.032 29.495 29.762 -0.392 0.000 1.507 121 H HN 0.582 nan 8.280 nan 0.000 0.548 122 E N 1.002 121.289 120.200 0.145 0.000 2.058 122 E HA -0.199 4.137 4.350 -0.022 0.000 0.194 122 E C 1.426 178.078 176.600 0.086 0.000 0.997 122 E CA 1.133 57.608 56.400 0.124 0.000 0.801 122 E CB 0.431 30.196 29.700 0.108 0.000 0.746 122 E HN 0.233 nan 8.360 nan 0.000 0.450 123 Q N 0.309 120.148 119.800 0.066 0.000 2.083 123 Q HA -0.126 4.200 4.340 -0.022 0.000 0.198 123 Q C 2.410 178.432 176.000 0.037 0.000 0.969 123 Q CA 0.826 56.656 55.803 0.044 0.000 0.838 123 Q CB -0.484 28.273 28.738 0.032 0.000 0.900 123 Q HN 0.344 nan 8.270 nan 0.000 0.436 124 L N 0.603 121.854 121.223 0.047 0.000 2.013 124 L HA -0.203 4.123 4.340 -0.022 0.000 0.212 124 L C 2.124 179.001 176.870 0.011 0.000 1.073 124 L CA 1.563 56.417 54.840 0.023 0.000 0.753 124 L CB -0.472 41.597 42.059 0.017 0.000 0.890 124 L HN 0.147 nan 8.230 nan 0.000 0.432 125 L N -1.092 120.152 121.223 0.035 0.000 2.109 125 L HA -0.118 4.209 4.340 -0.022 0.000 0.207 125 L C 2.757 179.643 176.870 0.026 0.000 1.086 125 L CA 0.809 55.669 54.840 0.033 0.000 0.760 125 L CB -0.663 41.438 42.059 0.070 0.000 0.910 125 L HN 0.217 nan 8.230 nan 0.000 0.437 126 R N 0.320 120.838 120.500 0.030 0.000 2.096 126 R HA -0.155 4.172 4.340 -0.022 0.000 0.235 126 R C 2.190 178.478 176.300 -0.021 0.000 1.127 126 R CA 0.903 57.010 56.100 0.011 0.000 0.968 126 R CB -0.403 29.909 30.300 0.019 0.000 0.861 126 R HN 0.358 nan 8.270 nan 0.000 0.440 127 K N 1.095 121.485 120.400 -0.016 0.000 2.009 127 K HA -0.129 4.178 4.320 -0.022 0.000 0.210 127 K C 2.074 178.646 176.600 -0.046 0.000 1.049 127 K CA 1.600 57.868 56.287 -0.032 0.000 0.929 127 K CB -0.127 32.361 32.500 -0.019 0.000 0.714 127 K HN 0.124 nan 8.250 nan 0.000 0.440 128 A N 1.449 124.249 122.820 -0.033 0.000 1.908 128 A HA -0.227 4.079 4.320 -0.022 0.000 0.218 128 A C 2.014 179.568 177.584 -0.051 0.000 1.181 128 A CA 1.973 53.989 52.037 -0.036 0.000 0.627 128 A CB -0.570 18.416 19.000 -0.022 0.000 0.818 128 A HN 0.642 nan 8.150 nan 0.000 0.445 129 E N -0.158 120.016 120.200 -0.043 0.000 2.106 129 E HA -0.078 4.259 4.350 -0.022 0.000 0.192 129 E C 2.062 178.509 176.600 -0.256 0.000 0.984 129 E CA 0.915 57.277 56.400 -0.063 0.000 0.806 129 E CB -0.241 29.471 29.700 0.020 0.000 0.750 129 E HN 0.529 nan 8.360 nan 0.000 0.458 130 A N 0.728 123.422 122.820 -0.209 0.000 1.930 130 A HA -0.209 4.098 4.320 -0.022 0.000 0.217 130 A C 2.122 179.554 177.584 -0.253 0.000 1.175 130 A CA 1.572 53.454 52.037 -0.259 0.000 0.627 130 A CB -0.485 18.420 19.000 -0.158 0.000 0.815 130 A HN 0.269 nan 8.150 nan 0.000 0.443 131 Q N -0.099 119.597 119.800 -0.173 0.000 2.046 131 Q HA 0.019 4.345 4.340 -0.022 0.000 0.200 131 Q C 2.104 178.014 176.000 -0.151 0.000 0.975 131 Q CA 2.071 57.793 55.803 -0.134 0.000 0.836 131 Q CB -0.667 28.021 28.738 -0.083 0.000 0.896 131 Q HN 0.534 nan 8.270 nan 0.000 0.428 132 A N 0.698 123.425 122.820 -0.156 0.000 1.908 132 A HA -0.254 4.052 4.320 -0.022 0.000 0.218 132 A C 2.089 179.528 177.584 -0.242 0.000 1.181 132 A CA 1.961 53.931 52.037 -0.111 0.000 0.627 132 A CB -0.656 18.359 19.000 0.025 0.000 0.818 132 A HN 0.410 nan 8.150 nan 0.000 0.445 133 K N -0.289 119.714 120.400 -0.661 0.000 2.057 133 K HA -0.148 4.159 4.320 -0.022 0.000 0.206 133 K C 2.164 178.558 176.600 -0.343 0.000 1.050 133 K CA 1.622 57.398 56.287 -0.852 0.000 0.935 133 K CB -0.185 31.546 32.500 -1.282 0.000 0.715 133 K HN 0.436 nan 8.250 nan 0.000 0.439 134 K N 0.867 121.106 120.400 -0.268 0.000 2.152 134 K HA -0.158 4.149 4.320 -0.022 0.000 0.206 134 K C 1.012 177.557 176.600 -0.091 0.000 1.048 134 K CA 1.674 57.872 56.287 -0.149 0.000 0.933 134 K CB 0.126 32.550 32.500 -0.126 0.000 0.721 134 K HN 0.244 nan 8.250 nan 0.000 0.447 135 E N 0.454 120.605 120.200 -0.082 0.000 2.489 135 E HA -0.002 4.335 4.350 -0.022 0.000 0.193 135 E C -0.551 176.048 176.600 -0.002 0.000 1.057 135 E CA -0.084 56.295 56.400 -0.035 0.000 0.866 135 E CB 0.454 30.137 29.700 -0.030 0.000 0.916 135 E HN 0.113 nan 8.360 nan 0.000 0.500 136 K N 0.735 121.143 120.400 0.014 0.000 3.177 136 K HA -0.220 4.086 4.320 -0.022 0.000 0.266 136 K C -0.395 176.261 176.600 0.092 0.000 0.937 136 K CA 0.621 56.959 56.287 0.085 0.000 0.702 136 K CB -1.867 30.668 32.500 0.059 0.000 1.365 136 K HN 0.348 nan 8.250 nan 0.000 0.466 137 L N 1.399 122.686 121.223 0.107 0.000 2.276 137 L HA 0.088 4.415 4.340 -0.022 0.000 0.286 137 L C 1.258 178.097 176.870 -0.052 0.000 1.061 137 L CA 0.219 55.079 54.840 0.035 0.000 0.807 137 L CB 0.546 42.619 42.059 0.023 0.000 1.177 137 L HN 0.386 nan 8.230 nan 0.000 0.429 138 N N 2.809 121.392 118.700 -0.194 0.000 1.613 138 N HA -0.399 4.327 4.740 -0.022 0.000 0.146 138 N C 1.210 176.175 175.510 -0.908 0.000 0.527 138 N CA 2.447 55.115 53.050 -0.636 0.000 1.174 138 N CB -0.766 37.287 38.487 -0.722 0.000 1.340 138 N HN 0.644 nan 8.380 nan 0.000 0.437 139 I N 0.004 119.934 120.570 -1.067 0.000 2.300 139 I HA -0.242 3.914 4.170 -0.022 0.000 0.252 139 I C 1.764 177.527 176.117 -0.589 0.000 1.119 139 I CA 1.761 62.571 61.300 -0.816 0.000 1.384 139 I CB -0.323 37.111 38.000 -0.943 0.000 1.062 139 I HN 0.423 nan 8.210 nan 0.000 0.426 140 W N 0.736 121.926 121.300 -0.183 0.000 3.290 140 W HA 0.086 4.742 4.660 -0.005 0.000 0.287 140 W C 1.732 178.216 176.519 -0.059 0.000 1.288 140 W CA -0.269 57.019 57.345 -0.096 0.000 1.725 140 W CB -0.288 29.115 29.460 -0.095 0.000 1.103 140 W HN 0.026 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.757 115.700 0.096 0.000 2.498 141 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 141 S CA 0.000 58.255 58.200 0.091 0.000 1.107 141 S CB 0.000 63.248 63.200 0.081 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517