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 3erq_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKKM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.947 176.870 0.129 0.000 1.165 7 L CA 0.000 54.882 54.840 0.069 0.000 0.813 7 L CB 0.000 42.118 42.059 0.098 0.000 0.961 8 H N -0.345 118.796 119.070 0.119 0.000 2.851 8 H HA 0.526 5.461 4.556 0.632 0.000 0.372 8 H C -1.597 173.783 175.328 0.087 0.000 1.158 8 H CA -1.076 55.021 56.048 0.082 0.000 1.159 8 H CB 2.462 32.266 29.762 0.069 0.000 1.757 8 H HN 0.416 nan 8.280 nan 0.000 0.546 9 K N 1.906 122.407 120.400 0.168 0.000 2.276 9 K HA 0.210 4.912 4.320 0.636 0.000 0.283 9 K C -0.421 176.272 176.600 0.155 0.000 1.044 9 K CA -0.077 56.252 56.287 0.070 0.000 0.944 9 K CB 1.014 33.456 32.500 -0.097 0.000 1.012 9 K HN 0.566 nan 8.250 nan 0.000 0.472 10 E N 3.791 124.086 120.200 0.159 0.000 2.238 10 E HA 0.287 5.019 4.350 0.636 0.000 0.267 10 E C -2.449 174.252 176.600 0.168 0.000 0.887 10 E CA -2.362 54.171 56.400 0.221 0.000 0.769 10 E CB 1.731 31.668 29.700 0.394 0.000 1.187 10 E HN 0.368 nan 8.360 nan 0.000 0.416 11 P HA 0.170 nan 4.420 nan 0.000 0.269 11 P C -1.161 176.236 177.300 0.161 0.000 1.215 11 P CA -0.013 63.153 63.100 0.111 0.000 0.780 11 P CB 0.932 32.679 31.700 0.078 0.000 0.898 12 A N 1.355 124.241 122.820 0.111 0.000 2.597 12 A HA 0.663 5.365 4.320 0.636 0.000 0.292 12 A C -0.678 176.954 177.584 0.079 0.000 1.057 12 A CA -0.491 51.627 52.037 0.136 0.000 0.674 12 A CB 1.099 20.175 19.000 0.128 0.000 1.278 12 A HN 0.602 nan 8.150 nan 0.000 0.416 13 T N -0.481 114.127 114.554 0.090 0.000 2.829 13 T HA 0.576 5.308 4.350 0.636 0.000 0.280 13 T C -0.226 174.514 174.700 0.067 0.000 0.999 13 T CA -0.612 61.525 62.100 0.062 0.000 0.983 13 T CB 1.050 69.951 68.868 0.054 0.000 0.968 13 T HN 1.512 nan 8.240 nan 0.000 0.446 14 L N 3.634 124.884 121.223 0.045 0.000 2.615 14 L HA 0.206 4.928 4.340 0.636 0.000 0.284 14 L C 0.684 177.586 176.870 0.053 0.000 1.237 14 L CA 0.310 55.177 54.840 0.046 0.000 0.905 14 L CB -0.418 41.658 42.059 0.027 0.000 1.149 14 L HN 0.867 nan 8.230 nan 0.000 0.499 15 I N 2.753 123.362 120.570 0.065 0.000 2.899 15 I HA 0.132 4.684 4.170 0.636 0.000 0.257 15 I C 0.581 176.722 176.117 0.039 0.000 1.115 15 I CA 0.165 61.497 61.300 0.053 0.000 1.451 15 I CB 0.073 38.111 38.000 0.064 0.000 1.251 15 I HN 0.535 nan 8.210 nan 0.000 0.456 16 K N 0.679 121.105 120.400 0.043 0.000 2.569 16 K HA 0.502 5.204 4.320 0.636 0.000 0.259 16 K C -1.377 175.243 176.600 0.034 0.000 0.932 16 K CA -0.551 55.754 56.287 0.029 0.000 0.833 16 K CB 2.368 34.879 32.500 0.019 0.000 1.340 16 K HN 0.053 nan 8.250 nan 0.000 0.429 17 A N 3.715 126.551 122.820 0.026 0.000 2.477 17 A HA 0.299 5.001 4.320 0.636 0.000 0.246 17 A C 0.610 178.208 177.584 0.023 0.000 1.078 17 A CA 0.196 52.251 52.037 0.030 0.000 0.770 17 A CB -0.040 18.978 19.000 0.030 0.000 1.011 17 A HN 0.740 nan 8.150 nan 0.000 0.494 18 I N 0.090 120.678 120.570 0.029 0.000 3.393 18 I HA 0.186 4.737 4.170 0.636 0.000 0.250 18 I C 0.581 176.712 176.117 0.022 0.000 1.122 18 I CA 0.523 61.830 61.300 0.012 0.000 1.484 18 I CB 0.146 38.151 38.000 0.010 0.000 1.468 18 I HN 0.859 nan 8.210 nan 0.000 0.461 19 D N -0.703 119.728 120.400 0.052 0.000 3.158 19 D HA 0.152 5.174 4.640 0.636 0.000 0.314 19 D C 1.094 177.455 176.300 0.101 0.000 1.308 19 D CA 0.174 54.230 54.000 0.095 0.000 1.001 19 D CB 0.053 40.915 40.800 0.104 0.000 1.389 19 D HN 0.009 nan 8.370 nan 0.000 0.595 20 G N -0.456 108.411 108.800 0.112 0.000 2.469 20 G HA2 -0.190 4.152 3.960 0.636 0.000 0.219 20 G HA3 -0.190 4.152 3.960 0.636 0.000 0.219 20 G C 0.670 175.617 174.900 0.079 0.000 1.150 20 G CA 1.857 47.017 45.100 0.099 0.000 0.763 20 G HN 0.735 nan 8.290 nan 0.000 0.561 21 D N -1.142 119.296 120.400 0.062 0.000 2.563 21 D HA 0.147 5.169 4.640 0.636 0.000 0.237 21 D C 0.436 176.761 176.300 0.042 0.000 1.282 21 D CA 0.199 54.228 54.000 0.049 0.000 0.816 21 D CB -0.296 40.531 40.800 0.044 0.000 1.066 21 D HN 0.272 nan 8.370 nan 0.000 0.501 22 T N -1.980 112.602 114.554 0.047 0.000 2.916 22 T HA 0.694 5.426 4.350 0.636 0.000 0.298 22 T C -0.868 173.869 174.700 0.062 0.000 1.031 22 T CA -0.767 61.363 62.100 0.050 0.000 0.993 22 T CB 2.028 70.910 68.868 0.023 0.000 1.045 22 T HN -0.088 nan 8.240 nan 0.000 0.454 23 V N 2.521 122.491 119.914 0.094 0.000 2.668 23 V HA 0.536 5.038 4.120 0.636 0.000 0.304 23 V C -0.304 175.879 176.094 0.148 0.000 1.071 23 V CA -1.046 61.312 62.300 0.096 0.000 0.894 23 V CB 2.088 33.956 31.823 0.074 0.000 1.008 23 V HN 1.068 nan 8.190 nan 0.000 0.425 24 K N 4.447 124.912 120.400 0.109 0.000 2.258 24 K HA 0.595 5.297 4.320 0.636 0.000 0.284 24 K C -0.498 176.195 176.600 0.155 0.000 1.051 24 K CA -0.336 56.024 56.287 0.122 0.000 0.923 24 K CB 0.732 33.272 32.500 0.066 0.000 1.046 24 K HN 0.690 nan 8.250 nan 0.000 0.474 25 K N 3.427 123.971 120.400 0.240 0.000 2.433 25 K HA 0.335 5.036 4.320 0.636 0.000 0.252 25 K C -1.006 175.740 176.600 0.243 0.000 1.015 25 K CA -1.085 55.344 56.287 0.236 0.000 0.860 25 K CB 1.884 34.549 32.500 0.275 0.000 1.359 25 K HN 0.478 nan 8.250 nan 0.000 0.452 26 M N 2.419 122.141 119.600 0.203 0.000 2.157 26 M HA 0.275 5.137 4.480 0.636 0.000 0.354 26 M C -1.752 174.725 176.300 0.295 0.000 1.170 26 M CA -0.526 54.896 55.300 0.203 0.000 1.060 26 M CB 0.511 33.183 32.600 0.121 0.000 1.615 26 M HN 0.652 nan 8.290 nan 0.000 0.460 27 Y N 4.976 125.387 120.300 0.186 0.000 2.346 27 Y HA 0.333 5.266 4.550 0.639 0.000 0.332 27 Y C -0.452 175.546 175.900 0.163 0.000 0.985 27 Y CA -0.834 57.397 58.100 0.219 0.000 1.112 27 Y CB 1.079 39.781 38.460 0.403 0.000 1.170 27 Y HN 0.821 nan 8.280 nan 0.000 0.447 28 K N 5.076 125.229 120.400 -0.412 0.000 3.156 28 K HA -0.246 4.456 4.320 0.636 0.000 0.266 28 K C 0.920 177.443 176.600 -0.128 0.000 0.966 28 K CA 1.134 57.215 56.287 -0.344 0.000 0.719 28 K CB -1.600 30.574 32.500 -0.543 0.000 1.333 28 K HN 1.425 nan 8.250 nan 0.000 0.468 29 G N -0.863 107.913 108.800 -0.040 0.000 2.199 29 G HA2 -0.290 4.052 3.960 0.636 0.000 0.254 29 G HA3 -0.290 4.052 3.960 0.636 0.000 0.254 29 G C -0.231 174.686 174.900 0.028 0.000 0.982 29 G CA 0.395 45.494 45.100 -0.001 0.000 0.632 29 G HN 0.296 nan 8.290 nan 0.000 0.529 30 Q N 0.730 120.563 119.800 0.056 0.000 2.333 30 Q HA 0.482 5.204 4.340 0.636 0.000 0.267 30 Q C -2.616 173.450 176.000 0.111 0.000 1.012 30 Q CA -2.225 53.621 55.803 0.073 0.000 0.824 30 Q CB 2.353 31.133 28.738 0.070 0.000 1.290 30 Q HN 0.264 nan 8.270 nan 0.000 0.449 31 P HA 0.105 nan 4.420 nan 0.000 0.264 31 P C -0.662 176.677 177.300 0.065 0.000 1.193 31 P CA 0.118 63.266 63.100 0.080 0.000 0.763 31 P CB 0.458 32.188 31.700 0.049 0.000 0.810 32 M N 2.264 121.904 119.600 0.067 0.000 2.284 32 M HA 0.258 5.120 4.480 0.636 0.000 0.281 32 M C -1.266 174.969 176.300 -0.108 0.000 1.083 32 M CA -0.154 55.109 55.300 -0.063 0.000 0.965 32 M CB 1.888 34.418 32.600 -0.115 0.000 1.717 32 M HN 0.013 nan 8.290 nan 0.000 0.479 33 T N 5.069 119.531 114.554 -0.153 0.000 2.749 33 T HA 0.452 5.184 4.350 0.636 0.000 0.295 33 T C -0.962 173.611 174.700 -0.212 0.000 0.936 33 T CA 0.250 62.298 62.100 -0.086 0.000 1.060 33 T CB -0.157 68.681 68.868 -0.050 0.000 0.904 33 T HN 0.402 nan 8.240 nan 0.000 0.500 34 F N 2.790 122.729 119.950 -0.018 0.000 2.408 34 F HA 0.544 5.462 4.527 0.652 0.000 0.344 34 F C 0.671 176.443 175.800 -0.046 0.000 1.112 34 F CA -1.030 56.942 58.000 -0.047 0.000 1.096 34 F CB 1.189 40.136 39.000 -0.088 0.000 1.129 34 F HN 0.268 nan 8.300 nan 0.000 0.486 35 R N 3.221 123.785 120.500 0.108 0.000 2.294 35 R HA 0.530 5.251 4.340 0.636 0.000 0.319 35 R C -1.564 174.759 176.300 0.037 0.000 0.984 35 R CA -0.635 55.493 56.100 0.047 0.000 0.861 35 R CB 0.590 30.887 30.300 -0.005 0.000 1.104 35 R HN 0.550 nan 8.270 nan 0.000 0.451 36 L N 5.439 126.673 121.223 0.018 0.000 2.410 36 L HA 0.226 4.947 4.340 0.636 0.000 0.273 36 L C -0.036 176.817 176.870 -0.029 0.000 1.144 36 L CA 0.387 55.219 54.840 -0.013 0.000 0.863 36 L CB 0.446 42.509 42.059 0.008 0.000 1.140 36 L HN 0.606 nan 8.230 nan 0.000 0.463 37 L N 5.713 126.862 121.223 -0.124 0.000 2.485 37 L HA 0.017 4.739 4.340 0.636 0.000 0.275 37 L C 1.014 177.900 176.870 0.025 0.000 1.207 37 L CA -0.078 54.678 54.840 -0.140 0.000 0.855 37 L CB 0.131 41.859 42.059 -0.553 0.000 1.114 37 L HN 0.614 nan 8.230 nan 0.000 0.485 38 L N 1.500 122.790 121.223 0.113 0.000 4.937 38 L HA -0.189 4.533 4.340 0.636 0.000 0.422 38 L C -0.228 176.733 176.870 0.153 0.000 1.059 38 L CA 0.327 55.266 54.840 0.164 0.000 1.111 38 L CB -1.836 40.359 42.059 0.226 0.000 2.033 38 L HN 0.579 nan 8.230 nan 0.000 0.708 39 V N -4.378 115.628 119.914 0.152 0.000 3.040 39 V HA 0.924 5.426 4.120 0.636 0.000 0.312 39 V C -0.869 175.328 176.094 0.171 0.000 1.115 39 V CA -0.573 61.804 62.300 0.129 0.000 0.998 39 V CB 2.759 34.632 31.823 0.082 0.000 1.042 39 V HN 0.124 nan 8.190 nan 0.000 0.433 40 D N 1.855 122.333 120.400 0.130 0.000 2.476 40 D HA 0.552 5.574 4.640 0.636 0.000 0.251 40 D C -0.064 176.270 176.300 0.057 0.000 1.291 40 D CA 0.135 54.221 54.000 0.144 0.000 0.939 40 D CB 1.785 42.697 40.800 0.187 0.000 1.221 40 D HN 1.119 nan 8.370 nan 0.000 0.567 41 T N 1.407 115.989 114.554 0.047 0.000 2.913 41 T HA 0.667 5.399 4.350 0.636 0.000 0.287 41 T C -2.309 172.404 174.700 0.023 0.000 1.008 41 T CA -1.643 60.465 62.100 0.015 0.000 1.067 41 T CB 1.229 70.112 68.868 0.025 0.000 0.996 41 T HN 0.101 nan 8.240 nan 0.000 0.513 42 P HA 0.218 nan 4.420 nan 0.000 0.272 42 P C 0.254 177.572 177.300 0.030 0.000 1.223 42 P CA -0.426 62.679 63.100 0.009 0.000 0.784 42 P CB 0.423 32.121 31.700 -0.002 0.000 0.923 51 N N 1.437 120.195 118.700 0.096 0.000 2.461 51 N HA 0.012 5.134 4.740 0.636 0.000 0.188 51 N C -0.098 175.370 175.510 -0.069 0.000 1.134 51 N CA 0.383 53.442 53.050 0.016 0.000 0.878 51 N CB -0.034 38.500 38.487 0.079 0.000 0.972 51 N HN 0.503 nan 8.380 nan 0.000 0.456 52 E N 0.662 120.812 120.200 -0.083 0.000 2.254 52 E HA 0.209 4.941 4.350 0.636 0.000 0.261 52 E C -0.651 175.849 176.600 -0.168 0.000 1.051 52 E CA -0.864 55.477 56.400 -0.098 0.000 0.902 52 E CB 1.496 31.164 29.700 -0.055 0.000 1.168 52 E HN 0.021 nan 8.360 nan 0.000 0.423 53 K N 1.014 121.299 120.400 -0.192 0.000 2.447 53 K HA -0.071 4.631 4.320 0.636 0.000 0.281 53 K C -0.849 175.569 176.600 -0.304 0.000 1.031 53 K CA 0.418 56.491 56.287 -0.357 0.000 1.019 53 K CB 0.040 32.291 32.500 -0.416 0.000 0.918 53 K HN 0.546 nan 8.250 nan 0.000 0.476 54 Y N 0.243 120.455 120.300 -0.146 0.000 4.936 54 Y HA -0.285 4.648 4.550 0.638 0.000 0.260 54 Y C 1.389 177.203 175.900 -0.145 0.000 0.928 54 Y CA 0.991 59.005 58.100 -0.142 0.000 1.869 54 Y CB -2.146 36.225 38.460 -0.149 0.000 1.344 54 Y HN 0.885 nan 8.280 nan 0.000 0.521 55 G N 0.271 109.020 108.800 -0.085 0.000 2.459 55 G HA2 -0.205 4.136 3.960 0.636 0.000 0.217 55 G HA3 -0.205 4.136 3.960 0.636 0.000 0.217 55 G C -0.500 174.301 174.900 -0.165 0.000 1.183 55 G CA 1.731 46.766 45.100 -0.109 0.000 0.776 55 G HN 0.415 nan 8.290 nan 0.000 0.552 56 P HA -0.040 nan 4.420 nan 0.000 0.217 56 P C 1.783 179.062 177.300 -0.035 0.000 1.150 56 P CA 1.352 64.220 63.100 -0.387 0.000 0.832 56 P CB 0.001 31.372 31.700 -0.548 0.000 0.787 57 E N 0.159 120.354 120.200 -0.009 0.000 2.106 57 E HA -0.118 4.614 4.350 0.636 0.000 0.192 57 E C 2.023 178.697 176.600 0.123 0.000 0.984 57 E CA 1.403 57.854 56.400 0.085 0.000 0.806 57 E CB -1.297 28.475 29.700 0.120 0.000 0.750 57 E HN 0.160 nan 8.360 nan 0.000 0.458 58 A N 1.979 124.849 122.820 0.083 0.000 1.877 58 A HA -0.157 4.545 4.320 0.636 0.000 0.216 58 A C 2.550 180.228 177.584 0.156 0.000 1.186 58 A CA 1.937 54.025 52.037 0.084 0.000 0.620 58 A CB -0.727 18.295 19.000 0.037 0.000 0.822 58 A HN 0.238 nan 8.150 nan 0.000 0.443 59 S N 0.015 115.812 115.700 0.161 0.000 2.359 59 S HA -0.125 4.727 4.470 0.636 0.000 0.224 59 S C 2.283 176.989 174.600 0.176 0.000 1.035 59 S CA 1.447 59.762 58.200 0.193 0.000 1.018 59 S CB -0.531 62.851 63.200 0.302 0.000 0.876 59 S HN 0.821 nan 8.310 nan 0.000 0.448 60 A N 0.621 123.547 122.820 0.177 0.000 1.930 60 A HA 0.019 4.721 4.320 0.636 0.000 0.217 60 A C 1.887 179.553 177.584 0.136 0.000 1.175 60 A CA 1.092 53.212 52.037 0.139 0.000 0.627 60 A CB -0.818 18.257 19.000 0.125 0.000 0.815 60 A HN 0.485 nan 8.150 nan 0.000 0.443 61 F N 1.190 121.162 119.950 0.037 0.000 2.095 61 F HA -0.194 4.709 4.527 0.626 0.000 0.298 61 F C 2.522 178.333 175.800 0.019 0.000 1.104 61 F CA 2.369 60.382 58.000 0.023 0.000 1.232 61 F CB -0.363 38.646 39.000 0.015 0.000 0.987 61 F HN 0.205 nan 8.300 nan 0.000 0.475 62 T N 0.332 115.061 114.554 0.290 0.000 2.821 62 T HA -0.197 4.535 4.350 0.636 0.000 0.267 62 T C 1.969 176.695 174.700 0.044 0.000 1.046 62 T CA 1.489 63.691 62.100 0.171 0.000 1.139 62 T CB -0.272 68.694 68.868 0.163 0.000 0.871 62 T HN 0.240 nan 8.240 nan 0.000 0.454 63 K N 1.276 121.705 120.400 0.048 0.000 2.002 63 K HA -0.147 4.555 4.320 0.636 0.000 0.209 63 K C 2.378 178.965 176.600 -0.022 0.000 1.048 63 K CA 1.538 57.837 56.287 0.021 0.000 0.930 63 K CB -0.144 32.380 32.500 0.041 0.000 0.714 63 K HN 0.172 nan 8.250 nan 0.000 0.438 64 K N 0.484 120.850 120.400 -0.056 0.000 2.063 64 K HA -0.181 4.521 4.320 0.636 0.000 0.208 64 K C 2.249 178.773 176.600 -0.126 0.000 1.048 64 K CA 1.702 57.933 56.287 -0.094 0.000 0.928 64 K CB -0.112 32.309 32.500 -0.133 0.000 0.713 64 K HN 0.214 nan 8.250 nan 0.000 0.442 65 M N 0.669 120.160 119.600 -0.182 0.000 2.099 65 M HA -0.147 4.715 4.480 0.636 0.000 0.262 65 M C 1.952 178.203 176.300 -0.082 0.000 1.067 65 M CA 1.710 56.903 55.300 -0.177 0.000 1.124 65 M CB 0.111 32.573 32.600 -0.230 0.000 1.353 65 M HN 0.165 nan 8.290 nan 0.000 0.410 66 V N -2.902 116.983 119.914 -0.048 0.000 2.591 66 V HA -0.092 4.410 4.120 0.636 0.000 0.249 66 V C 1.616 177.698 176.094 -0.019 0.000 1.053 66 V CA 1.653 63.939 62.300 -0.024 0.000 1.068 66 V CB -1.039 30.779 31.823 -0.008 0.000 0.689 66 V HN 0.488 nan 8.190 nan 0.000 0.462 67 E N 1.007 121.194 120.200 -0.023 0.000 2.152 67 E HA -0.108 4.624 4.350 0.636 0.000 0.192 67 E C 1.776 178.364 176.600 -0.020 0.000 0.983 67 E CA 1.228 57.618 56.400 -0.016 0.000 0.818 67 E CB -0.093 29.599 29.700 -0.013 0.000 0.758 67 E HN 0.604 nan 8.360 nan 0.000 0.467 68 N N 0.324 119.004 118.700 -0.034 0.000 2.463 68 N HA 0.030 5.152 4.740 0.636 0.000 0.181 68 N C -0.210 175.285 175.510 -0.024 0.000 1.078 68 N CA 0.297 53.327 53.050 -0.032 0.000 0.902 68 N CB 0.207 38.665 38.487 -0.049 0.000 0.970 68 N HN 0.024 nan 8.380 nan 0.000 0.451 69 A N 1.159 123.966 122.820 -0.021 0.000 2.440 69 A HA 0.131 4.833 4.320 0.636 0.000 0.251 69 A C 1.307 178.888 177.584 -0.004 0.000 1.089 69 A CA -0.327 51.704 52.037 -0.011 0.000 0.779 69 A CB 0.369 19.366 19.000 -0.006 0.000 1.022 69 A HN 0.384 nan 8.150 nan 0.000 0.492 70 K N 1.708 122.108 120.400 -0.001 0.000 2.243 70 K HA 0.055 4.757 4.320 0.636 0.000 0.201 70 K C 0.591 177.195 176.600 0.007 0.000 1.051 70 K CA 1.076 57.364 56.287 0.002 0.000 0.970 70 K CB 0.147 32.648 32.500 0.001 0.000 0.755 70 K HN 0.441 nan 8.250 nan 0.000 0.465 71 K N 1.411 121.816 120.400 0.009 0.000 2.579 71 K HA 0.219 4.920 4.320 0.636 0.000 0.250 71 K C -1.362 175.250 176.600 0.019 0.000 0.952 71 K CA -0.687 55.608 56.287 0.013 0.000 0.857 71 K CB 1.212 33.718 32.500 0.010 0.000 1.123 71 K HN 0.002 nan 8.250 nan 0.000 0.433 72 I N 3.728 124.310 120.570 0.019 0.000 2.336 72 I HA 0.293 4.844 4.170 0.636 0.000 0.292 72 I C -0.094 176.034 176.117 0.019 0.000 0.991 72 I CA -0.391 60.919 61.300 0.016 0.000 1.227 72 I CB 1.528 39.526 38.000 -0.003 0.000 1.366 72 I HN 0.688 nan 8.210 nan 0.000 0.466 73 E N 4.337 124.560 120.200 0.040 0.000 2.256 73 E HA 0.583 5.314 4.350 0.636 0.000 0.267 73 E C -1.235 175.372 176.600 0.012 0.000 0.892 73 E CA -0.714 55.707 56.400 0.036 0.000 0.775 73 E CB 3.209 32.924 29.700 0.024 0.000 1.207 73 E HN 0.224 nan 8.360 nan 0.000 0.420 74 V N 2.015 121.878 119.914 -0.085 0.000 2.513 74 V HA 0.273 4.775 4.120 0.636 0.000 0.299 74 V C -0.628 175.363 176.094 -0.171 0.000 1.035 74 V CA -0.446 61.673 62.300 -0.302 0.000 0.889 74 V CB 1.727 33.142 31.823 -0.679 0.000 0.988 74 V HN 0.676 nan 8.190 nan 0.000 0.440 75 E N 4.554 124.677 120.200 -0.128 0.000 2.267 75 E HA 0.412 5.144 4.350 0.636 0.000 0.248 75 E C -1.231 175.346 176.600 -0.039 0.000 0.899 75 E CA -0.535 55.898 56.400 0.055 0.000 0.764 75 E CB 0.821 30.761 29.700 0.400 0.000 1.227 75 E HN 0.507 nan 8.360 nan 0.000 0.421 76 F N 2.328 122.320 119.950 0.070 0.000 2.506 76 F HA 0.082 5.000 4.527 0.652 0.000 0.351 76 F C 1.442 177.293 175.800 0.084 0.000 1.136 76 F CA 0.136 58.158 58.000 0.037 0.000 1.298 76 F CB 0.511 39.509 39.000 -0.004 0.000 1.145 76 F HN 0.491 nan 8.300 nan 0.000 0.593 77 D N 1.023 121.584 120.400 0.268 0.000 2.453 77 D HA 0.145 5.167 4.640 0.636 0.000 0.282 77 D C 0.927 177.312 176.300 0.142 0.000 1.222 77 D CA -0.084 54.050 54.000 0.222 0.000 1.079 77 D CB 0.861 41.780 40.800 0.198 0.000 1.128 77 D HN 0.359 nan 8.370 nan 0.000 0.568 78 K N -0.819 119.641 120.400 0.100 0.000 2.323 78 K HA 0.221 4.923 4.320 0.636 0.000 0.197 78 K C 1.079 177.704 176.600 0.042 0.000 1.043 78 K CA 0.162 56.485 56.287 0.060 0.000 0.997 78 K CB 0.046 32.575 32.500 0.049 0.000 0.807 78 K HN 0.349 nan 8.250 nan 0.000 0.497 79 G N 0.819 109.648 108.800 0.049 0.000 2.580 79 G HA2 -0.034 4.308 3.960 0.636 0.000 0.225 79 G HA3 -0.034 4.308 3.960 0.636 0.000 0.225 79 G C -0.668 174.233 174.900 0.002 0.000 1.521 79 G CA -0.337 44.779 45.100 0.025 0.000 1.068 79 G HN 0.336 nan 8.290 nan 0.000 0.564 80 Q N -0.890 118.898 119.800 -0.020 0.000 2.373 80 Q HA 0.353 5.075 4.340 0.636 0.000 0.255 80 Q C 0.662 176.648 176.000 -0.022 0.000 0.980 80 Q CA -0.139 55.635 55.803 -0.048 0.000 0.882 80 Q CB 1.249 29.939 28.738 -0.079 0.000 1.249 80 Q HN 0.489 nan 8.270 nan 0.000 0.438 81 R N 0.535 120.994 120.500 -0.068 0.000 2.254 81 R HA 0.093 4.815 4.340 0.636 0.000 0.193 81 R C 0.110 176.420 176.300 0.016 0.000 0.929 81 R CA 0.962 57.027 56.100 -0.060 0.000 1.038 81 R CB 0.763 30.782 30.300 -0.470 0.000 1.009 81 R HN 0.885 nan 8.270 nan 0.000 0.512 82 T N -0.415 114.109 114.554 -0.051 0.000 2.863 82 T HA 0.280 5.012 4.350 0.636 0.000 0.285 82 T C -0.505 174.153 174.700 -0.069 0.000 1.009 82 T CA -1.180 60.888 62.100 -0.054 0.000 0.989 82 T CB 2.272 71.094 68.868 -0.077 0.000 1.004 82 T HN -0.006 nan 8.240 nan 0.000 0.455 83 D N 1.070 121.432 120.400 -0.063 0.000 2.478 83 D HA 0.179 5.200 4.640 0.636 0.000 0.269 83 D C 1.252 177.472 176.300 -0.133 0.000 1.232 83 D CA -0.987 52.958 54.000 -0.092 0.000 1.059 83 D CB 0.742 41.514 40.800 -0.046 0.000 1.104 83 D HN 0.744 nan 8.370 nan 0.000 0.566 84 K N -0.915 119.339 120.400 -0.243 0.000 2.504 84 K HA -0.115 4.587 4.320 0.636 0.000 0.195 84 K C 0.673 177.012 176.600 -0.434 0.000 1.036 84 K CA 0.795 56.867 56.287 -0.359 0.000 0.984 84 K CB -0.470 31.750 32.500 -0.467 0.000 0.788 84 K HN 0.454 nan 8.250 nan 0.000 0.488 85 Y N 0.648 120.911 120.300 -0.063 0.000 2.468 85 Y HA 0.243 5.173 4.550 0.634 0.000 0.268 85 Y C 1.268 177.131 175.900 -0.062 0.000 1.177 85 Y CA 0.059 58.126 58.100 -0.056 0.000 1.265 85 Y CB 0.895 39.322 38.460 -0.054 0.000 1.103 85 Y HN 0.333 nan 8.280 nan 0.000 0.522 86 G N 1.116 109.925 108.800 0.014 0.000 2.143 86 G HA2 -0.296 4.045 3.960 0.636 0.000 0.248 86 G HA3 -0.296 4.045 3.960 0.636 0.000 0.248 86 G C 0.145 175.018 174.900 -0.045 0.000 0.991 86 G CA -0.395 44.692 45.100 -0.021 0.000 0.689 86 G HN 0.338 nan 8.290 nan 0.000 0.522 87 R N 0.289 120.771 120.500 -0.030 0.000 2.357 87 R HA 0.504 5.226 4.340 0.636 0.000 0.296 87 R C 1.137 177.356 176.300 -0.134 0.000 1.052 87 R CA 0.066 56.113 56.100 -0.088 0.000 0.988 87 R CB 0.974 31.255 30.300 -0.031 0.000 1.025 87 R HN 0.286 nan 8.270 nan 0.000 0.469 88 G N 2.723 111.328 108.800 -0.325 0.000 2.432 88 G HA2 0.224 4.566 3.960 0.636 0.000 0.239 88 G HA3 0.224 4.566 3.960 0.636 0.000 0.239 88 G C -0.366 174.551 174.900 0.029 0.000 1.291 88 G CA -0.436 44.499 45.100 -0.276 0.000 0.863 88 G HN 0.383 nan 8.290 nan 0.000 0.560 89 L N 1.792 123.140 121.223 0.209 0.000 2.316 89 L HA 0.666 5.387 4.340 0.636 0.000 0.280 89 L C 0.295 177.195 176.870 0.050 0.000 1.006 89 L CA -0.476 54.433 54.840 0.115 0.000 0.836 89 L CB 1.480 43.575 42.059 0.061 0.000 1.221 89 L HN 0.704 nan 8.230 nan 0.000 0.418 90 A N 2.448 125.205 122.820 -0.105 0.000 2.587 90 A HA 0.770 5.472 4.320 0.636 0.000 0.293 90 A C -1.731 175.631 177.584 -0.371 0.000 1.087 90 A CA -0.517 51.317 52.037 -0.337 0.000 0.692 90 A CB 1.075 19.737 19.000 -0.563 0.000 1.291 90 A HN 0.447 nan 8.150 nan 0.000 0.407 91 Y N 1.091 121.336 120.300 -0.093 0.000 2.316 91 Y HA 0.509 5.507 4.550 0.747 0.000 0.331 91 Y C 0.379 176.125 175.900 -0.256 0.000 1.083 91 Y CA -0.449 57.567 58.100 -0.140 0.000 1.206 91 Y CB 0.681 39.125 38.460 -0.027 0.000 1.195 91 Y HN 0.317 nan 8.280 nan 0.000 0.497 92 I N 4.056 124.493 120.570 -0.221 0.000 2.441 92 I HA 0.293 4.845 4.170 0.636 0.000 0.295 92 I C -0.858 175.055 176.117 -0.339 0.000 0.994 92 I CA -1.771 59.392 61.300 -0.229 0.000 1.144 92 I CB 1.035 38.918 38.000 -0.195 0.000 1.314 92 I HN 0.558 nan 8.210 nan 0.000 0.445 93 Y N 3.380 123.639 120.300 -0.068 0.000 2.376 93 Y HA 0.673 5.031 4.550 -0.320 0.000 0.340 93 Y C 0.256 176.130 175.900 -0.044 0.000 0.965 93 Y CA -0.990 57.083 58.100 -0.044 0.000 1.078 93 Y CB 2.153 40.589 38.460 -0.040 0.000 1.193 93 Y HN 0.624 nan 8.280 nan 0.000 0.452 94 A N 2.475 125.355 122.820 0.100 0.000 2.293 94 A HA 0.498 5.200 4.320 0.636 0.000 0.312 94 A C -0.523 177.091 177.584 0.050 0.000 1.309 94 A CA -0.735 51.330 52.037 0.046 0.000 0.839 94 A CB 0.005 19.005 19.000 0.001 0.000 1.155 94 A HN 0.906 nan 8.150 nan 0.000 0.501 95 D N 2.127 122.553 120.400 0.042 0.000 2.686 95 D HA -0.221 4.801 4.640 0.636 0.000 0.235 95 D C 1.210 177.537 176.300 0.045 0.000 1.160 95 D CA 2.502 56.520 54.000 0.030 0.000 0.645 95 D CB -1.257 39.551 40.800 0.013 0.000 1.039 95 D HN 1.861 nan 8.370 nan 0.000 0.423 96 G N -0.732 108.114 108.800 0.077 0.000 2.205 96 G HA2 -0.358 3.984 3.960 0.636 0.000 0.261 96 G HA3 -0.358 3.984 3.960 0.636 0.000 0.261 96 G C 0.250 175.263 174.900 0.189 0.000 0.980 96 G CA 0.574 45.721 45.100 0.078 0.000 0.632 96 G HN 0.472 nan 8.290 nan 0.000 0.533 97 K N 0.621 121.119 120.400 0.163 0.000 2.234 97 K HA 0.482 5.184 4.320 0.636 0.000 0.277 97 K C 0.326 176.969 176.600 0.072 0.000 1.038 97 K CA -0.671 55.688 56.287 0.120 0.000 0.888 97 K CB 1.423 33.955 32.500 0.053 0.000 1.091 97 K HN 0.230 nan 8.250 nan 0.000 0.467 98 M N 4.538 124.104 119.600 -0.057 0.000 2.251 98 M HA -0.038 4.824 4.480 0.636 0.000 0.346 98 M C 0.933 177.122 176.300 -0.185 0.000 1.499 98 M CA -0.012 55.037 55.300 -0.418 0.000 1.128 98 M CB 0.788 33.037 32.600 -0.584 0.000 1.809 98 M HN 0.492 nan 8.290 nan 0.000 0.464 99 V N 5.216 125.037 119.914 -0.155 0.000 2.287 99 V HA -0.335 4.167 4.120 0.636 0.000 0.248 99 V C 1.663 177.760 176.094 0.005 0.000 1.053 99 V CA 2.364 64.658 62.300 -0.010 0.000 1.027 99 V CB -1.036 30.784 31.823 -0.005 0.000 0.646 99 V HN 0.829 nan 8.190 nan 0.000 0.447 100 N N 0.541 119.211 118.700 -0.051 0.000 2.021 100 N HA -0.259 4.863 4.740 0.636 0.000 0.198 100 N C 1.886 177.395 175.510 -0.001 0.000 1.041 100 N CA 1.987 55.038 53.050 0.002 0.000 0.862 100 N CB -0.443 38.081 38.487 0.061 0.000 1.048 100 N HN 0.672 nan 8.380 nan 0.000 0.427 101 E N 0.188 120.362 120.200 -0.043 0.000 2.110 101 E HA -0.117 4.615 4.350 0.636 0.000 0.193 101 E C 1.757 178.349 176.600 -0.012 0.000 0.988 101 E CA 1.020 57.399 56.400 -0.036 0.000 0.804 101 E CB -0.082 29.569 29.700 -0.082 0.000 0.745 101 E HN 0.425 nan 8.360 nan 0.000 0.458 102 A N 0.828 123.660 122.820 0.020 0.000 1.929 102 A HA -0.086 4.616 4.320 0.636 0.000 0.216 102 A C 2.151 179.709 177.584 -0.044 0.000 1.176 102 A CA 0.760 52.850 52.037 0.089 0.000 0.628 102 A CB -0.487 18.659 19.000 0.244 0.000 0.816 102 A HN 0.276 nan 8.150 nan 0.000 0.444 103 L N -0.541 120.621 121.223 -0.102 0.000 2.046 103 L HA -0.166 4.556 4.340 0.636 0.000 0.208 103 L C 2.504 179.239 176.870 -0.226 0.000 1.077 103 L CA 1.145 55.785 54.840 -0.334 0.000 0.747 103 L CB -0.457 41.507 42.059 -0.159 0.000 0.896 103 L HN 0.238 nan 8.230 nan 0.000 0.432 104 V N -0.430 119.433 119.914 -0.085 0.000 2.427 104 V HA -0.252 4.250 4.120 0.636 0.000 0.248 104 V C 2.620 178.712 176.094 -0.003 0.000 1.051 104 V CA 1.666 63.959 62.300 -0.011 0.000 1.048 104 V CB -0.601 31.240 31.823 0.031 0.000 0.666 104 V HN 0.397 nan 8.190 nan 0.000 0.456 105 R N 0.543 121.022 120.500 -0.033 0.000 2.120 105 R HA -0.096 4.625 4.340 0.636 0.000 0.234 105 R C 1.959 178.239 176.300 -0.034 0.000 1.123 105 R CA 1.352 57.441 56.100 -0.018 0.000 0.975 105 R CB -0.293 30.005 30.300 -0.004 0.000 0.866 105 R HN 0.445 nan 8.270 nan 0.000 0.446 106 Q N -0.673 119.053 119.800 -0.122 0.000 2.280 106 Q HA 0.237 4.958 4.340 0.636 0.000 0.201 106 Q C 0.508 176.414 176.000 -0.156 0.000 0.890 106 Q CA 0.665 56.372 55.803 -0.160 0.000 0.947 106 Q CB 0.721 29.260 28.738 -0.332 0.000 1.081 106 Q HN 0.537 nan 8.270 nan 0.000 0.502 107 G N 1.498 110.257 108.800 -0.068 0.000 2.249 107 G HA2 -0.267 4.075 3.960 0.636 0.000 0.273 107 G HA3 -0.267 4.075 3.960 0.636 0.000 0.273 107 G C 0.542 175.249 174.900 -0.322 0.000 1.036 107 G CA 0.465 45.533 45.100 -0.054 0.000 0.824 107 G HN 0.425 nan 8.290 nan 0.000 0.504 108 L N -0.863 120.177 121.223 -0.306 0.000 2.640 108 L HA 0.602 5.324 4.340 0.636 0.000 0.230 108 L C 1.319 178.060 176.870 -0.215 0.000 1.123 108 L CA 0.718 55.371 54.840 -0.312 0.000 0.900 108 L CB 0.253 42.087 42.059 -0.375 0.000 1.146 108 L HN 0.551 nan 8.230 nan 0.000 0.484 109 A N -0.088 122.630 122.820 -0.169 0.000 2.539 109 A HA 0.652 5.354 4.320 0.636 0.000 0.296 109 A C -0.971 176.592 177.584 -0.034 0.000 1.073 109 A CA -0.671 51.313 52.037 -0.087 0.000 0.700 109 A CB 1.449 20.426 19.000 -0.039 0.000 1.296 109 A HN -0.018 nan 8.150 nan 0.000 0.405 110 K N 0.671 121.065 120.400 -0.010 0.000 2.098 110 K HA 0.556 5.257 4.320 0.636 0.000 0.258 110 K C -0.552 176.104 176.600 0.092 0.000 0.973 110 K CA -0.762 55.577 56.287 0.085 0.000 0.898 110 K CB 1.826 34.350 32.500 0.040 0.000 1.057 110 K HN 0.410 nan 8.250 nan 0.000 0.447 111 V N 1.787 121.770 119.914 0.115 0.000 2.673 111 V HA 0.285 4.787 4.120 0.636 0.000 0.303 111 V C 0.218 176.334 176.094 0.037 0.000 1.046 111 V CA 0.394 62.742 62.300 0.079 0.000 1.126 111 V CB 0.479 32.343 31.823 0.068 0.000 0.934 111 V HN 0.983 nan 8.190 nan 0.000 0.487 112 A N 3.529 126.370 122.820 0.034 0.000 2.566 112 A HA 0.673 5.375 4.320 0.636 0.000 0.290 112 A C -0.817 176.770 177.584 0.004 0.000 1.071 112 A CA -0.767 51.228 52.037 -0.070 0.000 0.658 112 A CB 0.399 19.335 19.000 -0.107 0.000 1.285 112 A HN 0.971 nan 8.150 nan 0.000 0.427 113 Y N -1.662 118.562 120.300 -0.126 0.000 3.108 113 Y HA -0.183 4.747 4.550 0.633 0.000 0.208 113 Y C 0.461 176.186 175.900 -0.292 0.000 1.245 113 Y CA 0.740 58.681 58.100 -0.265 0.000 1.171 113 Y CB -2.058 36.414 38.460 0.021 0.000 1.331 113 Y HN 0.517 nan 8.280 nan 0.000 0.534 114 V N 1.353 121.149 119.914 -0.197 0.000 2.364 114 V HA 0.062 4.564 4.120 0.636 0.000 0.252 114 V C 0.354 176.353 176.094 -0.159 0.000 1.075 114 V CA -0.289 61.958 62.300 -0.088 0.000 1.033 114 V CB -0.833 30.964 31.823 -0.044 0.000 1.116 114 V HN 0.203 nan 8.190 nan 0.000 0.488 115 Y N 2.714 123.066 120.300 0.086 0.000 2.403 115 Y HA 0.377 5.306 4.550 0.632 0.000 0.323 115 Y C 1.323 177.255 175.900 0.054 0.000 1.226 115 Y CA -0.925 57.215 58.100 0.066 0.000 1.235 115 Y CB 1.012 39.512 38.460 0.067 0.000 1.248 115 Y HN 0.327 nan 8.280 nan 0.000 0.489 116 K N 1.236 121.764 120.400 0.213 0.000 2.097 116 K HA -0.086 4.616 4.320 0.636 0.000 0.206 116 K C 1.950 178.614 176.600 0.108 0.000 1.049 116 K CA 1.745 58.106 56.287 0.124 0.000 0.933 116 K CB -0.765 31.792 32.500 0.095 0.000 0.717 116 K HN 0.950 nan 8.250 nan 0.000 0.442 117 G N -0.484 108.383 108.800 0.112 0.000 2.448 117 G HA2 -0.176 4.166 3.960 0.636 0.000 0.219 117 G HA3 -0.176 4.166 3.960 0.636 0.000 0.219 117 G C 0.515 175.468 174.900 0.088 0.000 1.127 117 G CA 0.585 45.731 45.100 0.076 0.000 0.766 117 G HN 0.311 nan 8.290 nan 0.000 0.552 118 N N 0.289 119.063 118.700 0.123 0.000 2.687 118 N HA 0.106 5.228 4.740 0.636 0.000 0.275 118 N C -0.390 175.220 175.510 0.167 0.000 1.789 118 N CA -0.387 52.741 53.050 0.130 0.000 0.806 118 N CB 0.599 39.157 38.487 0.119 0.000 1.256 118 N HN 0.404 nan 8.380 nan 0.000 0.500 119 N N -1.449 117.345 118.700 0.156 0.000 2.307 119 N HA 0.044 5.166 4.740 0.636 0.000 0.248 119 N C 0.487 176.067 175.510 0.118 0.000 1.322 119 N CA -0.210 52.938 53.050 0.163 0.000 0.861 119 N CB -0.098 38.458 38.487 0.116 0.000 1.303 119 N HN -0.188 nan 8.380 nan 0.000 0.498 120 T N 0.269 114.865 114.554 0.071 0.000 2.624 120 T HA -0.172 4.560 4.350 0.636 0.000 0.268 120 T C 0.720 175.299 174.700 -0.202 0.000 1.041 120 T CA 1.518 63.536 62.100 -0.137 0.000 1.159 120 T CB -0.372 68.304 68.868 -0.321 0.000 0.863 120 T HN 0.443 nan 8.240 nan 0.000 0.434 121 H N 0.719 119.766 119.070 -0.037 0.000 2.567 121 H HA 0.279 5.340 4.556 0.842 0.000 0.294 121 H C 1.905 177.235 175.328 0.004 0.000 1.050 121 H CA -0.032 55.938 56.048 -0.130 0.000 1.168 121 H CB -0.162 29.335 29.762 -0.440 0.000 1.422 121 H HN 0.597 nan 8.280 nan 0.000 0.562 122 E N 0.912 121.193 120.200 0.135 0.000 2.058 122 E HA -0.194 4.538 4.350 0.636 0.000 0.194 122 E C 1.353 177.996 176.600 0.072 0.000 0.997 122 E CA 1.058 57.525 56.400 0.110 0.000 0.801 122 E CB 0.455 30.205 29.700 0.084 0.000 0.746 122 E HN 0.273 nan 8.360 nan 0.000 0.450 123 Q N 0.278 120.111 119.800 0.054 0.000 2.123 123 Q HA -0.117 4.605 4.340 0.636 0.000 0.199 123 Q C 2.329 178.346 176.000 0.029 0.000 0.966 123 Q CA 0.602 56.424 55.803 0.032 0.000 0.845 123 Q CB -0.503 28.249 28.738 0.023 0.000 0.907 123 Q HN 0.313 nan 8.270 nan 0.000 0.439 124 L N 0.875 122.124 121.223 0.043 0.000 1.997 124 L HA -0.205 4.517 4.340 0.636 0.000 0.216 124 L C 2.065 178.943 176.870 0.012 0.000 1.074 124 L CA 1.799 56.652 54.840 0.022 0.000 0.763 124 L CB -0.818 41.250 42.059 0.014 0.000 0.890 124 L HN 0.166 nan 8.230 nan 0.000 0.434 125 L N -1.219 120.024 121.223 0.033 0.000 2.141 125 L HA -0.140 4.582 4.340 0.636 0.000 0.209 125 L C 2.729 179.614 176.870 0.024 0.000 1.094 125 L CA 1.069 55.929 54.840 0.033 0.000 0.763 125 L CB -0.709 41.393 42.059 0.071 0.000 0.908 125 L HN 0.274 nan 8.230 nan 0.000 0.437 126 R N 0.448 120.960 120.500 0.021 0.000 2.092 126 R HA -0.161 4.560 4.340 0.636 0.000 0.231 126 R C 2.295 178.579 176.300 -0.027 0.000 1.119 126 R CA 1.034 57.132 56.100 -0.003 0.000 0.970 126 R CB -0.180 30.119 30.300 -0.003 0.000 0.864 126 R HN 0.115 nan 8.270 nan 0.000 0.440 127 K N 1.143 121.532 120.400 -0.019 0.000 2.009 127 K HA -0.138 4.564 4.320 0.636 0.000 0.210 127 K C 1.920 178.497 176.600 -0.038 0.000 1.049 127 K CA 1.835 58.104 56.287 -0.029 0.000 0.929 127 K CB -0.411 32.078 32.500 -0.017 0.000 0.714 127 K HN 0.154 nan 8.250 nan 0.000 0.440 128 A N 0.554 123.360 122.820 -0.024 0.000 1.902 128 A HA -0.217 4.485 4.320 0.636 0.000 0.217 128 A C 2.170 179.735 177.584 -0.032 0.000 1.181 128 A CA 1.964 53.988 52.037 -0.022 0.000 0.623 128 A CB -0.632 18.364 19.000 -0.008 0.000 0.818 128 A HN 0.566 nan 8.150 nan 0.000 0.443 129 E N -0.279 119.903 120.200 -0.029 0.000 2.106 129 E HA -0.101 4.631 4.350 0.636 0.000 0.192 129 E C 2.182 178.652 176.600 -0.217 0.000 0.984 129 E CA 0.828 57.195 56.400 -0.056 0.000 0.806 129 E CB -0.219 29.477 29.700 -0.007 0.000 0.750 129 E HN 0.557 nan 8.360 nan 0.000 0.458 130 A N 1.052 123.769 122.820 -0.172 0.000 1.883 130 A HA -0.233 4.469 4.320 0.636 0.000 0.217 130 A C 2.149 179.615 177.584 -0.195 0.000 1.186 130 A CA 1.403 53.319 52.037 -0.202 0.000 0.624 130 A CB -0.477 18.445 19.000 -0.130 0.000 0.822 130 A HN 0.249 nan 8.150 nan 0.000 0.444 131 Q N -0.867 118.856 119.800 -0.128 0.000 2.119 131 Q HA -0.085 4.637 4.340 0.636 0.000 0.201 131 Q C 2.493 178.431 176.000 -0.103 0.000 0.972 131 Q CA 1.399 57.144 55.803 -0.097 0.000 0.847 131 Q CB -0.518 28.186 28.738 -0.056 0.000 0.903 131 Q HN 0.660 nan 8.270 nan 0.000 0.433 132 A N 1.345 124.106 122.820 -0.099 0.000 1.908 132 A HA -0.229 4.473 4.320 0.636 0.000 0.218 132 A C 2.125 179.602 177.584 -0.179 0.000 1.181 132 A CA 1.830 53.841 52.037 -0.043 0.000 0.627 132 A CB -0.415 18.650 19.000 0.108 0.000 0.818 132 A HN 0.239 nan 8.150 nan 0.000 0.445 133 K N -0.489 119.565 120.400 -0.576 0.000 2.025 133 K HA -0.159 4.543 4.320 0.636 0.000 0.207 133 K C 2.144 178.555 176.600 -0.315 0.000 1.049 133 K CA 1.641 57.444 56.287 -0.807 0.000 0.933 133 K CB -0.184 31.675 32.500 -1.069 0.000 0.714 133 K HN 0.368 nan 8.250 nan 0.000 0.438 134 K N 0.914 121.170 120.400 -0.239 0.000 2.107 134 K HA -0.216 4.486 4.320 0.636 0.000 0.211 134 K C 1.164 177.717 176.600 -0.078 0.000 1.049 134 K CA 2.230 58.437 56.287 -0.133 0.000 0.927 134 K CB 0.057 32.493 32.500 -0.107 0.000 0.714 134 K HN 0.248 nan 8.250 nan 0.000 0.452 135 E N -0.362 119.803 120.200 -0.058 0.000 2.463 135 E HA 0.026 4.757 4.350 0.636 0.000 0.193 135 E C -0.453 176.157 176.600 0.017 0.000 1.041 135 E CA -0.094 56.297 56.400 -0.015 0.000 0.879 135 E CB 0.536 30.231 29.700 -0.007 0.000 0.997 135 E HN 0.061 nan 8.360 nan 0.000 0.478 136 K N 0.752 121.173 120.400 0.036 0.000 3.077 136 K HA -0.183 4.519 4.320 0.636 0.000 0.264 136 K C -0.815 175.850 176.600 0.110 0.000 1.008 136 K CA 0.317 56.667 56.287 0.105 0.000 0.740 136 K CB -1.580 30.960 32.500 0.067 0.000 1.273 136 K HN 0.226 nan 8.250 nan 0.000 0.477 137 L N 0.866 122.176 121.223 0.145 0.000 2.380 137 L HA 0.110 4.831 4.340 0.636 0.000 0.273 137 L C 1.508 178.325 176.870 -0.088 0.000 1.138 137 L CA -0.192 54.678 54.840 0.051 0.000 0.832 137 L CB 0.581 42.675 42.059 0.057 0.000 1.124 137 L HN 0.474 nan 8.230 nan 0.000 0.454 138 N N 2.482 121.035 118.700 -0.245 0.000 1.574 138 N HA -0.389 4.733 4.740 0.636 0.000 0.142 138 N C 1.290 176.236 175.510 -0.940 0.000 0.334 138 N CA 2.664 55.295 53.050 -0.698 0.000 1.233 138 N CB -0.671 37.325 38.487 -0.818 0.000 1.379 138 N HN 0.595 nan 8.380 nan 0.000 0.418 139 I N -0.124 119.818 120.570 -1.046 0.000 2.423 139 I HA -0.215 4.337 4.170 0.636 0.000 0.254 139 I C 1.434 177.183 176.117 -0.614 0.000 1.151 139 I CA 1.412 62.193 61.300 -0.865 0.000 1.421 139 I CB -0.378 37.017 38.000 -1.009 0.000 1.079 139 I HN 0.385 nan 8.210 nan 0.000 0.431 140 W N 1.062 122.267 121.300 -0.159 0.000 3.400 140 W HA 0.150 5.189 4.660 0.631 0.000 0.347 140 W C 1.229 177.717 176.519 -0.052 0.000 1.218 140 W CA -0.374 56.922 57.345 -0.082 0.000 1.837 140 W CB -0.245 29.166 29.460 -0.082 0.000 1.067 140 W HN 0.021 nan 8.180 nan 0.000 0.701 141 S N 0.000 115.750 115.700 0.083 0.000 2.498 141 S HA 0.000 4.852 4.470 0.636 0.000 0.327 141 S CA 0.000 58.252 58.200 0.086 0.000 1.107 141 S CB 0.000 63.237 63.200 0.062 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517