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 3dif_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLQQSGPE LVKPGASVKI ScKASGYSFT SYYIHWVKQR PGQGLEWIGW DATA SEQUENCE VFPGSGNTKY NEKFKGKATL TADTSSSTAY MQLSSLTSED SAVYFcARGN DATA SEQUENCE YDRAWFAYWG QGTLVTVSAA KTTPPSVYPL APXXXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.584 176.600 -0.027 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.722 29.700 0.036 0.000 0.812 2 V N 2.039 121.865 119.914 -0.147 0.000 2.529 2 V HA 0.168 4.292 4.120 0.006 0.000 0.292 2 V C 0.526 176.537 176.094 -0.138 0.000 1.028 2 V CA 0.713 62.840 62.300 -0.288 0.000 1.074 2 V CB 0.520 31.667 31.823 -1.126 0.000 0.958 2 V HN 0.381 nan 8.190 nan 0.000 0.481 3 K N 5.075 125.468 120.400 -0.011 0.000 2.422 3 K HA 0.660 4.984 4.320 0.006 0.000 0.251 3 K C -1.687 174.954 176.600 0.068 0.000 0.933 3 K CA -0.809 55.501 56.287 0.038 0.000 0.798 3 K CB 1.848 34.372 32.500 0.039 0.000 1.238 3 K HN 0.564 nan 8.250 nan 0.000 0.428 4 L N 3.605 124.876 121.223 0.080 0.000 2.343 4 L HA 0.350 4.694 4.340 0.006 0.000 0.278 4 L C -0.792 176.123 176.870 0.074 0.000 0.996 4 L CA -0.835 54.051 54.840 0.077 0.000 0.831 4 L CB 1.816 43.919 42.059 0.074 0.000 1.232 4 L HN 0.531 nan 8.230 nan 0.000 0.413 5 Q N 3.315 123.144 119.800 0.048 0.000 2.357 5 Q HA 0.373 4.717 4.340 0.006 0.000 0.266 5 Q C -1.087 174.942 176.000 0.048 0.000 1.021 5 Q CA -0.285 55.547 55.803 0.048 0.000 0.784 5 Q CB 1.481 30.236 28.738 0.027 0.000 1.243 5 Q HN 0.499 nan 8.270 nan 0.000 0.465 6 Q N 1.109 120.953 119.800 0.073 0.000 2.212 6 Q HA 0.559 4.902 4.340 0.006 0.000 0.238 6 Q C -0.192 175.855 176.000 0.079 0.000 0.955 6 Q CA -0.675 55.185 55.803 0.096 0.000 0.906 6 Q CB 1.361 30.175 28.738 0.128 0.000 1.215 6 Q HN 0.834 nan 8.270 nan 0.000 0.478 7 S N -0.403 115.353 115.700 0.093 0.000 2.655 7 S HA 0.520 4.994 4.470 0.006 0.000 0.265 7 S C 0.436 175.067 174.600 0.051 0.000 1.240 7 S CA -0.651 57.590 58.200 0.069 0.000 0.986 7 S CB 0.678 63.928 63.200 0.083 0.000 0.985 7 S HN 0.706 nan 8.310 nan 0.000 0.562 8 G N 0.065 108.883 108.800 0.030 0.000 2.616 8 G HA2 0.509 4.473 3.960 0.006 0.000 0.268 8 G HA3 0.509 4.473 3.960 0.006 0.000 0.268 8 G C -2.849 172.054 174.900 0.004 0.000 1.213 8 G CA -1.553 43.552 45.100 0.009 0.000 0.926 8 G HN 0.554 nan 8.290 nan 0.000 0.523 9 P HA 0.203 nan 4.420 nan 0.000 0.269 9 P C -0.555 176.728 177.300 -0.028 0.000 1.209 9 P CA 0.152 63.237 63.100 -0.024 0.000 0.776 9 P CB 0.825 32.493 31.700 -0.054 0.000 0.876 10 E N 1.407 121.598 120.200 -0.016 0.000 2.248 10 E HA 0.435 4.788 4.350 0.006 0.000 0.267 10 E C -1.102 175.489 176.600 -0.015 0.000 0.877 10 E CA -0.868 55.524 56.400 -0.014 0.000 0.759 10 E CB 2.198 31.898 29.700 0.000 0.000 1.182 10 E HN 0.225 nan 8.360 nan 0.000 0.418 11 L N 3.048 124.262 121.223 -0.014 0.000 2.305 11 L HA 0.574 4.918 4.340 0.006 0.000 0.284 11 L C -1.185 175.706 176.870 0.036 0.000 1.013 11 L CA -0.753 54.093 54.840 0.010 0.000 0.819 11 L CB 1.563 43.627 42.059 0.008 0.000 1.227 11 L HN 0.294 nan 8.230 nan 0.000 0.417 12 V N 5.348 125.293 119.914 0.053 0.000 2.841 12 V HA 0.540 4.663 4.120 0.006 0.000 0.310 12 V C -0.557 175.573 176.094 0.061 0.000 1.090 12 V CA -0.785 61.541 62.300 0.044 0.000 0.930 12 V CB 2.264 34.100 31.823 0.022 0.000 1.014 12 V HN 0.847 nan 8.190 nan 0.000 0.425 13 K N 5.409 125.840 120.400 0.050 0.000 2.154 13 K HA 0.448 4.771 4.320 0.006 0.000 0.264 13 K C -2.558 174.066 176.600 0.040 0.000 1.008 13 K CA -1.541 54.777 56.287 0.052 0.000 0.937 13 K CB 0.919 33.444 32.500 0.042 0.000 1.002 13 K HN 0.484 nan 8.250 nan 0.000 0.469 14 P HA -0.045 nan 4.420 nan 0.000 0.264 14 P C 0.456 177.766 177.300 0.017 0.000 1.193 14 P CA 0.795 63.914 63.100 0.031 0.000 0.763 14 P CB 0.588 32.306 31.700 0.030 0.000 0.810 15 G N 1.516 110.322 108.800 0.010 0.000 2.241 15 G HA2 -0.177 3.787 3.960 0.006 0.000 0.244 15 G HA3 -0.177 3.787 3.960 0.006 0.000 0.244 15 G C 0.509 175.406 174.900 -0.006 0.000 0.998 15 G CA 0.118 45.217 45.100 -0.001 0.000 0.621 15 G HN 0.840 nan 8.290 nan 0.000 0.519 16 A N -0.223 122.596 122.820 -0.002 0.000 2.257 16 A HA 0.888 5.212 4.320 0.006 0.000 0.290 16 A C 0.648 178.221 177.584 -0.018 0.000 1.201 16 A CA 0.884 52.916 52.037 -0.008 0.000 0.863 16 A CB 0.723 19.723 19.000 -0.001 0.000 1.256 16 A HN 1.147 nan 8.150 nan 0.000 0.506 17 S N -2.135 113.549 115.700 -0.027 0.000 2.600 17 S HA 0.664 5.138 4.470 0.006 0.000 0.300 17 S C -1.052 173.521 174.600 -0.046 0.000 1.087 17 S CA -0.514 57.660 58.200 -0.043 0.000 0.965 17 S CB 1.680 64.848 63.200 -0.053 0.000 1.089 17 S HN 1.151 nan 8.310 nan 0.000 0.496 18 V N 1.476 121.350 119.914 -0.068 0.000 2.841 18 V HA 0.657 4.781 4.120 0.006 0.000 0.310 18 V C -1.491 174.542 176.094 -0.102 0.000 1.090 18 V CA -0.676 61.581 62.300 -0.071 0.000 0.930 18 V CB 2.020 33.805 31.823 -0.064 0.000 1.014 18 V HN 0.845 nan 8.190 nan 0.000 0.425 19 K N 6.633 126.988 120.400 -0.076 0.000 2.450 19 K HA 0.633 4.956 4.320 0.006 0.000 0.257 19 K C -0.821 175.774 176.600 -0.007 0.000 0.953 19 K CA -0.637 55.609 56.287 -0.068 0.000 0.844 19 K CB 1.439 33.903 32.500 -0.060 0.000 1.103 19 K HN 0.777 nan 8.250 nan 0.000 0.429 20 I N 0.376 120.923 120.570 -0.039 0.000 2.648 20 I HA 0.580 4.754 4.170 0.006 0.000 0.304 20 I C -0.336 175.873 176.117 0.154 0.000 1.009 20 I CA -0.636 60.688 61.300 0.040 0.000 1.114 20 I CB 2.051 40.048 38.000 -0.005 0.000 1.293 20 I HN 0.556 nan 8.210 nan 0.000 0.449 21 S N 3.988 119.809 115.700 0.203 0.000 2.600 21 S HA 0.675 5.149 4.470 0.006 0.000 0.300 21 S C -0.846 173.870 174.600 0.194 0.000 1.087 21 S CA -0.664 57.599 58.200 0.105 0.000 0.965 21 S CB 1.711 64.912 63.200 0.002 0.000 1.089 21 S HN 0.998 nan 8.310 nan 0.000 0.496 22 c N 3.255 121.915 118.600 0.100 0.000 2.789 22 c HA 0.579 5.153 4.570 0.006 0.000 0.324 22 c C -0.456 173.622 174.090 -0.020 0.000 1.042 22 c CA -0.575 55.794 56.329 0.067 0.000 1.396 22 c CB -0.522 41.976 42.510 -0.019 0.000 1.870 22 c HN 1.080 nan 8.230 nan 0.000 0.470 23 K N 4.175 124.547 120.400 -0.046 0.000 2.297 23 K HA 0.658 4.981 4.320 0.006 0.000 0.286 23 K C 0.107 176.667 176.600 -0.066 0.000 1.053 23 K CA 0.060 56.285 56.287 -0.104 0.000 0.940 23 K CB 0.916 33.359 32.500 -0.095 0.000 1.019 23 K HN 0.844 nan 8.250 nan 0.000 0.475 24 A N 2.844 125.588 122.820 -0.126 0.000 2.312 24 A HA 0.628 4.952 4.320 0.006 0.000 0.328 24 A C -0.887 176.604 177.584 -0.156 0.000 1.158 24 A CA -0.544 51.475 52.037 -0.030 0.000 0.821 24 A CB 1.072 20.174 19.000 0.169 0.000 1.170 24 A HN 0.811 nan 8.150 nan 0.000 0.490 25 S N -0.426 115.242 115.700 -0.054 0.000 2.570 25 S HA 0.697 5.170 4.470 0.006 0.000 0.270 25 S C 0.301 174.916 174.600 0.024 0.000 1.149 25 S CA 0.123 58.271 58.200 -0.086 0.000 0.837 25 S CB 1.090 64.258 63.200 -0.053 0.000 1.124 25 S HN 2.635 nan 8.310 nan 0.000 0.465 26 G N 0.185 108.983 108.800 -0.005 0.000 2.141 26 G HA2 -0.076 3.888 3.960 0.006 0.000 0.242 26 G HA3 -0.076 3.888 3.960 0.006 0.000 0.242 26 G C -0.304 174.699 174.900 0.171 0.000 0.982 26 G CA 1.023 46.162 45.100 0.066 0.000 0.662 26 G HN 2.182 nan 8.290 nan 0.000 0.527 27 Y N -2.415 117.871 120.300 -0.022 0.000 2.788 27 Y HA 0.717 5.271 4.550 0.006 0.000 0.335 27 Y C -0.056 175.900 175.900 0.094 0.000 1.287 27 Y CA -1.028 57.084 58.100 0.020 0.000 1.068 27 Y CB 0.251 38.693 38.460 -0.030 0.000 1.340 27 Y HN 0.267 nan 8.280 nan 0.000 0.449 28 S N 2.373 118.177 115.700 0.174 0.000 2.429 28 S HA 0.076 4.550 4.470 0.006 0.000 0.292 28 S C 0.442 175.105 174.600 0.105 0.000 1.183 28 S CA -0.456 57.807 58.200 0.105 0.000 1.088 28 S CB -0.357 62.939 63.200 0.160 0.000 1.018 28 S HN 0.605 nan 8.310 nan 0.000 0.511 29 F N 4.304 124.099 119.950 -0.259 0.000 2.192 29 F HA -0.182 4.350 4.527 0.007 0.000 0.301 29 F C 2.522 178.373 175.800 0.085 0.000 1.079 29 F CA 1.937 59.817 58.000 -0.200 0.000 1.303 29 F CB -0.733 38.157 39.000 -0.184 0.000 1.024 29 F HN 0.623 nan 8.300 nan 0.000 0.494 30 T N -3.977 110.583 114.554 0.009 0.000 3.129 30 T HA 0.038 4.392 4.350 0.006 0.000 0.251 30 T C 1.906 176.591 174.700 -0.026 0.000 1.117 30 T CA 0.844 62.879 62.100 -0.108 0.000 1.034 30 T CB -0.328 68.466 68.868 -0.124 0.000 0.968 30 T HN 0.137 nan 8.240 nan 0.000 0.526 31 S N 0.122 115.881 115.700 0.099 0.000 2.496 31 S HA 0.267 4.741 4.470 0.006 0.000 0.224 31 S C -0.453 173.989 174.600 -0.262 0.000 0.996 31 S CA -0.013 58.156 58.200 -0.052 0.000 0.927 31 S CB -0.151 63.004 63.200 -0.075 0.000 0.774 31 S HN 0.666 nan 8.310 nan 0.000 0.524 32 Y N -0.651 119.761 120.300 0.187 0.000 2.545 32 Y HA 0.482 5.037 4.550 0.008 0.000 0.348 32 Y C -0.463 175.358 175.900 -0.131 0.000 1.002 32 Y CA -1.701 56.348 58.100 -0.084 0.000 1.039 32 Y CB 0.634 39.047 38.460 -0.080 0.000 1.271 32 Y HN -0.067 nan 8.280 nan 0.000 0.467 33 Y N 2.216 122.303 120.300 -0.355 0.000 2.550 33 Y HA 0.145 4.698 4.550 0.005 0.000 0.343 33 Y C 0.167 175.925 175.900 -0.237 0.000 1.245 33 Y CA -0.640 57.163 58.100 -0.495 0.000 1.462 33 Y CB 0.240 38.142 38.460 -0.929 0.000 1.340 33 Y HN 0.218 nan 8.280 nan 0.000 0.604 34 I N 3.625 124.176 120.570 -0.031 0.000 2.389 34 I HA 0.193 4.367 4.170 0.006 0.000 0.288 34 I C -0.054 175.955 176.117 -0.179 0.000 0.999 34 I CA -0.760 60.491 61.300 -0.081 0.000 1.129 34 I CB 0.793 38.784 38.000 -0.016 0.000 1.288 34 I HN 0.544 nan 8.210 nan 0.000 0.444 35 H N 4.452 123.470 119.070 -0.086 0.000 2.479 35 H HA 0.328 4.887 4.556 0.006 0.000 0.335 35 H C -1.230 173.993 175.328 -0.175 0.000 1.142 35 H CA -0.231 55.869 56.048 0.087 0.000 1.234 35 H CB 1.794 31.705 29.762 0.249 0.000 1.503 35 H HN 0.482 nan 8.280 nan 0.000 0.510 36 W N 1.416 122.837 121.300 0.202 0.000 2.632 36 W HA 0.476 5.140 4.660 0.006 0.000 0.328 36 W C -0.813 175.761 176.519 0.092 0.000 1.044 36 W CA -0.491 56.918 57.345 0.107 0.000 1.225 36 W CB 1.592 31.044 29.460 -0.014 0.000 1.396 36 W HN 0.154 nan 8.180 nan 0.000 0.499 37 V N 2.804 122.979 119.914 0.436 0.000 2.841 37 V HA 0.445 4.569 4.120 0.006 0.000 0.310 37 V C -0.575 175.753 176.094 0.390 0.000 1.090 37 V CA -1.611 60.905 62.300 0.360 0.000 0.930 37 V CB 1.893 33.947 31.823 0.384 0.000 1.014 37 V HN 0.424 nan 8.190 nan 0.000 0.425 38 K N 2.747 123.270 120.400 0.205 0.000 2.182 38 K HA 0.686 5.010 4.320 0.006 0.000 0.262 38 K C -0.964 175.669 176.600 0.054 0.000 0.957 38 K CA -0.632 55.653 56.287 -0.004 0.000 0.842 38 K CB 1.730 34.249 32.500 0.032 0.000 1.099 38 K HN 0.734 nan 8.250 nan 0.000 0.438 39 Q N 4.088 123.856 119.800 -0.054 0.000 2.337 39 Q HA 0.282 4.626 4.340 0.006 0.000 0.264 39 Q C -1.531 174.455 176.000 -0.025 0.000 1.007 39 Q CA -0.520 55.321 55.803 0.063 0.000 0.727 39 Q CB 1.121 30.024 28.738 0.275 0.000 1.256 39 Q HN 0.513 nan 8.270 nan 0.000 0.467 40 R N 4.215 124.722 120.500 0.011 0.000 2.604 40 R HA 0.375 4.719 4.340 0.006 0.000 0.287 40 R C -1.868 174.454 176.300 0.037 0.000 0.970 40 R CA -2.051 54.059 56.100 0.017 0.000 0.946 40 R CB 1.022 31.341 30.300 0.032 0.000 1.127 40 R HN 0.479 nan 8.270 nan 0.000 0.473 41 P HA -0.152 nan 4.420 nan 0.000 0.216 41 P C 0.883 178.206 177.300 0.038 0.000 1.150 41 P CA 1.310 64.435 63.100 0.042 0.000 0.843 41 P CB 0.255 31.985 31.700 0.048 0.000 0.787 42 G N -1.862 106.961 108.800 0.039 0.000 3.324 42 G HA2 0.002 3.966 3.960 0.006 0.000 0.251 42 G HA3 0.002 3.966 3.960 0.006 0.000 0.251 42 G C 1.169 176.091 174.900 0.036 0.000 1.072 42 G CA 0.014 45.136 45.100 0.035 0.000 0.787 42 G HN 0.228 nan 8.290 nan 0.000 0.537 43 Q N -0.549 119.276 119.800 0.042 0.000 2.280 43 Q HA 0.306 4.650 4.340 0.006 0.000 0.228 43 Q C 1.426 177.458 176.000 0.053 0.000 0.857 43 Q CA 0.374 56.207 55.803 0.049 0.000 0.939 43 Q CB 1.470 30.244 28.738 0.060 0.000 1.114 43 Q HN 0.471 nan 8.270 nan 0.000 0.514 44 G N 1.321 110.148 108.800 0.046 0.000 2.498 44 G HA2 -0.279 3.685 3.960 0.006 0.000 0.245 44 G HA3 -0.279 3.685 3.960 0.006 0.000 0.245 44 G C -0.658 174.278 174.900 0.060 0.000 1.204 44 G CA -0.505 44.620 45.100 0.040 0.000 0.933 44 G HN 0.182 nan 8.290 nan 0.000 0.574 45 L N 0.965 122.224 121.223 0.060 0.000 2.329 45 L HA 0.702 5.046 4.340 0.006 0.000 0.279 45 L C -0.056 176.889 176.870 0.124 0.000 1.014 45 L CA -0.545 54.350 54.840 0.091 0.000 0.814 45 L CB 1.885 43.974 42.059 0.050 0.000 1.257 45 L HN 0.654 nan 8.230 nan 0.000 0.424 46 E N 1.992 122.292 120.200 0.167 0.000 2.263 46 E HA 0.138 4.492 4.350 0.006 0.000 0.268 46 E C -1.721 174.998 176.600 0.198 0.000 0.884 46 E CA -0.676 55.852 56.400 0.213 0.000 0.766 46 E CB 2.173 32.048 29.700 0.292 0.000 1.196 46 E HN 0.422 nan 8.360 nan 0.000 0.416 47 W N 5.495 126.821 121.300 0.043 0.000 2.356 47 W HA 0.267 4.930 4.660 0.006 0.000 0.311 47 W C -0.240 176.260 176.519 -0.030 0.000 1.328 47 W CA -0.054 57.313 57.345 0.038 0.000 1.251 47 W CB 0.368 29.870 29.460 0.071 0.000 1.280 47 W HN 0.664 nan 8.180 nan 0.000 0.524 48 I N 4.773 124.887 120.570 -0.761 0.000 2.385 48 I HA 0.338 4.512 4.170 0.006 0.000 0.244 48 I C 1.495 176.934 176.117 -1.131 0.000 1.089 48 I CA 1.092 61.782 61.300 -1.016 0.000 1.410 48 I CB -0.442 37.117 38.000 -0.735 0.000 1.117 48 I HN 0.601 nan 8.210 nan 0.000 0.429 49 G N -0.604 107.435 108.800 -1.268 0.000 2.315 49 G HA2 0.214 4.178 3.960 0.006 0.000 0.294 49 G HA3 0.214 4.178 3.960 0.006 0.000 0.294 49 G C -2.202 172.529 174.900 -0.282 0.000 1.300 49 G CA -0.656 43.793 45.100 -1.085 0.000 0.843 49 G HN 0.215 nan 8.290 nan 0.000 0.527 50 W N -0.948 120.189 121.300 -0.273 0.000 2.902 50 W HA 0.828 5.491 4.660 0.005 0.000 0.346 50 W C -1.541 174.786 176.519 -0.321 0.000 1.139 50 W CA -1.343 55.801 57.345 -0.334 0.000 1.139 50 W CB 1.446 30.437 29.460 -0.781 0.000 1.439 50 W HN 0.799 nan 8.180 nan 0.000 0.558 51 V N 2.688 122.799 119.914 0.329 0.000 2.735 51 V HA 0.558 4.682 4.120 0.006 0.000 0.310 51 V C -1.633 174.745 176.094 0.474 0.000 1.061 51 V CA -0.771 61.750 62.300 0.369 0.000 0.913 51 V CB 2.174 34.152 31.823 0.258 0.000 1.005 51 V HN 0.446 nan 8.190 nan 0.000 0.428 52 F N 8.502 128.662 119.950 0.349 0.000 2.308 52 F HA 0.674 5.204 4.527 0.005 0.000 0.370 52 F C -2.361 173.473 175.800 0.056 0.000 1.100 52 F CA -3.198 54.927 58.000 0.209 0.000 1.108 52 F CB 1.377 40.542 39.000 0.276 0.000 1.293 52 F HN 0.369 nan 8.300 nan 0.000 0.478 53 P HA 0.388 nan 4.420 nan 0.000 0.271 53 P C 0.516 177.727 177.300 -0.148 0.000 1.218 53 P CA 0.903 63.928 63.100 -0.125 0.000 0.780 53 P CB 1.110 32.379 31.700 -0.719 0.000 0.901 54 G N 1.847 110.619 108.800 -0.047 0.000 3.700 54 G HA2 -0.297 3.667 3.960 0.006 0.000 0.211 54 G HA3 -0.297 3.667 3.960 0.006 0.000 0.211 54 G C 1.424 176.296 174.900 -0.047 0.000 1.777 54 G CA 0.432 45.493 45.100 -0.066 0.000 1.460 54 G HN 0.551 nan 8.290 nan 0.000 0.615 55 S N 1.155 116.797 115.700 -0.097 0.000 2.428 55 S HA 0.351 4.824 4.470 0.006 0.000 0.230 55 S C 2.502 177.130 174.600 0.047 0.000 1.014 55 S CA 1.881 60.062 58.200 -0.031 0.000 0.957 55 S CB -0.129 63.038 63.200 -0.054 0.000 0.784 55 S HN 2.718 nan 8.310 nan 0.000 0.499 56 G N 1.639 110.490 108.800 0.086 0.000 2.148 56 G HA2 -0.246 3.718 3.960 0.006 0.000 0.254 56 G HA3 -0.246 3.718 3.960 0.006 0.000 0.254 56 G C -0.178 174.825 174.900 0.171 0.000 0.981 56 G CA -0.001 45.178 45.100 0.133 0.000 0.670 56 G HN 0.536 nan 8.290 nan 0.000 0.528 57 N N 1.219 120.066 118.700 0.245 0.000 2.441 57 N HA 0.447 5.191 4.740 0.006 0.000 0.251 57 N C 0.637 176.310 175.510 0.272 0.000 1.242 57 N CA 1.365 54.589 53.050 0.290 0.000 0.898 57 N CB 0.875 39.623 38.487 0.435 0.000 1.100 57 N HN 0.738 nan 8.380 nan 0.000 0.443 58 T N -2.261 112.230 114.554 -0.104 0.000 2.883 58 T HA 0.672 5.026 4.350 0.006 0.000 0.301 58 T C -0.617 173.396 174.700 -1.146 0.000 1.158 58 T CA -1.004 60.717 62.100 -0.631 0.000 1.007 58 T CB 2.563 71.189 68.868 -0.403 0.000 1.186 58 T HN 0.405 nan 8.240 nan 0.000 0.499 59 K N 0.594 119.952 120.400 -1.737 0.000 2.498 59 K HA 0.644 4.968 4.320 0.006 0.000 0.254 59 K C -2.196 173.758 176.600 -1.076 0.000 0.933 59 K CA -0.704 54.841 56.287 -1.236 0.000 0.806 59 K CB 1.641 33.306 32.500 -1.392 0.000 1.301 59 K HN 0.717 nan 8.250 nan 0.000 0.432 60 Y N 1.081 121.153 120.300 -0.380 0.000 2.536 60 Y HA 0.378 4.932 4.550 0.006 0.000 0.347 60 Y C 0.268 176.038 175.900 -0.216 0.000 1.000 60 Y CA -1.021 56.866 58.100 -0.355 0.000 1.051 60 Y CB 1.671 40.001 38.460 -0.217 0.000 1.259 60 Y HN 0.577 nan 8.280 nan 0.000 0.468 61 N N 2.131 120.728 118.700 -0.173 0.000 2.454 61 N HA -0.066 4.678 4.740 0.006 0.000 0.260 61 N C 0.931 176.555 175.510 0.189 0.000 1.218 61 N CA 0.478 53.607 53.050 0.133 0.000 0.904 61 N CB 0.806 39.430 38.487 0.228 0.000 1.065 61 N HN 0.748 nan 8.380 nan 0.000 0.462 62 E N 3.041 123.340 120.200 0.164 0.000 2.130 62 E HA -0.261 4.093 4.350 0.006 0.000 0.196 62 E C 1.152 177.769 176.600 0.027 0.000 0.998 62 E CA 1.206 57.656 56.400 0.082 0.000 0.806 62 E CB 0.062 29.803 29.700 0.068 0.000 0.738 62 E HN 0.648 nan 8.360 nan 0.000 0.459 63 K N -0.475 119.944 120.400 0.032 0.000 2.209 63 K HA -0.109 4.215 4.320 0.006 0.000 0.204 63 K C 1.123 177.484 176.600 -0.398 0.000 1.048 63 K CA 0.941 57.116 56.287 -0.186 0.000 0.940 63 K CB 0.017 32.376 32.500 -0.235 0.000 0.729 63 K HN 0.027 nan 8.250 nan 0.000 0.451 64 F N -0.395 119.534 119.950 -0.035 0.000 2.661 64 F HA 0.238 4.768 4.527 0.006 0.000 0.306 64 F C 1.489 177.189 175.800 -0.167 0.000 1.094 64 F CA -0.432 57.528 58.000 -0.067 0.000 1.254 64 F CB 0.518 39.495 39.000 -0.038 0.000 1.040 64 F HN -0.187 nan 8.300 nan 0.000 0.562 65 K N 0.847 121.211 120.400 -0.061 0.000 2.074 65 K HA -0.105 4.219 4.320 0.006 0.000 0.209 65 K C 2.257 178.648 176.600 -0.348 0.000 1.048 65 K CA 1.659 57.794 56.287 -0.254 0.000 0.926 65 K CB -0.614 31.804 32.500 -0.137 0.000 0.713 65 K HN 0.326 nan 8.250 nan 0.000 0.444 66 G N -0.779 107.896 108.800 -0.209 0.000 2.719 66 G HA2 -0.106 3.857 3.960 0.006 0.000 0.211 66 G HA3 -0.106 3.857 3.960 0.006 0.000 0.211 66 G C 1.398 176.206 174.900 -0.154 0.000 1.140 66 G CA 0.223 45.213 45.100 -0.184 0.000 0.790 66 G HN 0.214 nan 8.290 nan 0.000 0.529 67 K N 0.346 120.677 120.400 -0.115 0.000 2.137 67 K HA 0.390 4.714 4.320 0.006 0.000 0.202 67 K C 1.016 177.585 176.600 -0.050 0.000 1.052 67 K CA 0.806 57.060 56.287 -0.054 0.000 0.961 67 K CB 0.026 32.527 32.500 0.001 0.000 0.741 67 K HN 0.209 nan 8.250 nan 0.000 0.452 68 A N 0.165 122.949 122.820 -0.060 0.000 2.337 68 A HA 0.551 4.875 4.320 0.006 0.000 0.329 68 A C -1.056 176.460 177.584 -0.112 0.000 1.146 68 A CA -0.660 51.337 52.037 -0.068 0.000 0.800 68 A CB 1.580 20.585 19.000 0.008 0.000 1.220 68 A HN 0.171 nan 8.150 nan 0.000 0.472 69 T N 2.938 117.453 114.554 -0.065 0.000 2.840 69 T HA 0.526 4.880 4.350 0.006 0.000 0.287 69 T C -0.593 174.122 174.700 0.025 0.000 0.991 69 T CA -0.183 61.925 62.100 0.014 0.000 0.964 69 T CB 0.501 69.342 68.868 -0.046 0.000 0.954 69 T HN 0.464 nan 8.240 nan 0.000 0.438 70 L N 4.103 125.404 121.223 0.130 0.000 2.307 70 L HA 0.746 5.090 4.340 0.006 0.000 0.284 70 L C 0.497 177.429 176.870 0.104 0.000 1.023 70 L CA -0.778 54.077 54.840 0.025 0.000 0.810 70 L CB 1.445 43.470 42.059 -0.057 0.000 1.231 70 L HN 0.751 nan 8.230 nan 0.000 0.423 71 T N -0.255 114.401 114.554 0.169 0.000 2.864 71 T HA 0.881 5.235 4.350 0.006 0.000 0.299 71 T C -0.776 174.130 174.700 0.343 0.000 1.166 71 T CA -0.883 61.348 62.100 0.219 0.000 1.007 71 T CB 2.488 71.459 68.868 0.171 0.000 1.219 71 T HN 0.708 nan 8.240 nan 0.000 0.506 72 A N 0.777 123.792 122.820 0.326 0.000 2.486 72 A HA 0.721 5.045 4.320 0.006 0.000 0.300 72 A C -1.691 176.122 177.584 0.382 0.000 1.048 72 A CA -0.725 51.550 52.037 0.396 0.000 0.696 72 A CB 1.874 21.064 19.000 0.317 0.000 1.278 72 A HN 0.864 nan 8.150 nan 0.000 0.405 73 D N 1.673 122.332 120.400 0.432 0.000 2.441 73 D HA 0.383 5.026 4.640 0.006 0.000 0.231 73 D C 1.361 177.832 176.300 0.285 0.000 1.073 73 D CA 0.400 54.589 54.000 0.315 0.000 0.850 73 D CB 1.295 42.281 40.800 0.311 0.000 1.062 73 D HN 0.498 nan 8.370 nan 0.000 0.524 74 T N 0.122 114.848 114.554 0.287 0.000 2.915 74 T HA -0.163 4.191 4.350 0.006 0.000 0.269 74 T C 1.826 176.576 174.700 0.082 0.000 1.071 74 T CA 1.259 63.534 62.100 0.292 0.000 1.132 74 T CB -0.286 68.732 68.868 0.249 0.000 0.878 74 T HN 0.300 nan 8.240 nan 0.000 0.479 75 S N 2.526 118.260 115.700 0.056 0.000 2.383 75 S HA -0.095 4.378 4.470 0.006 0.000 0.227 75 S C 2.129 176.703 174.600 -0.044 0.000 1.026 75 S CA 1.070 59.276 58.200 0.009 0.000 0.981 75 S CB -0.784 62.431 63.200 0.024 0.000 0.818 75 S HN 0.732 nan 8.310 nan 0.000 0.472 76 S N -0.269 115.396 115.700 -0.059 0.000 2.539 76 S HA 0.386 4.860 4.470 0.006 0.000 0.221 76 S C 0.517 174.943 174.600 -0.290 0.000 0.987 76 S CA 0.142 58.275 58.200 -0.112 0.000 0.929 76 S CB -0.215 62.969 63.200 -0.026 0.000 0.832 76 S HN 0.411 nan 8.310 nan 0.000 0.492 77 S N 0.857 116.250 115.700 -0.511 0.000 3.614 77 S HA -0.139 4.335 4.470 0.006 0.000 0.360 77 S C 0.019 173.889 174.600 -1.217 0.000 1.023 77 S CA 1.089 58.501 58.200 -1.314 0.000 1.114 77 S CB -2.099 60.563 63.200 -0.895 0.000 0.907 77 S HN 0.919 nan 8.310 nan 0.000 0.470 78 T N -0.035 114.156 114.554 -0.605 0.000 2.881 78 T HA 0.713 5.066 4.350 0.006 0.000 0.290 78 T C -0.157 174.510 174.700 -0.054 0.000 1.000 78 T CA 0.180 62.102 62.100 -0.297 0.000 0.978 78 T CB 1.489 70.149 68.868 -0.348 0.000 0.997 78 T HN 0.621 nan 8.240 nan 0.000 0.443 79 A N 3.867 126.743 122.820 0.093 0.000 2.279 79 A HA 0.840 5.164 4.320 0.006 0.000 0.303 79 A C -1.474 176.090 177.584 -0.032 0.000 1.108 79 A CA -0.450 51.728 52.037 0.234 0.000 0.830 79 A CB 0.511 19.773 19.000 0.437 0.000 1.106 79 A HN 0.843 nan 8.150 nan 0.000 0.493 80 Y N -0.810 119.694 120.300 0.341 0.000 2.524 80 Y HA 0.625 5.179 4.550 0.006 0.000 0.347 80 Y C -0.129 175.643 175.900 -0.214 0.000 1.005 80 Y CA -0.550 57.614 58.100 0.107 0.000 1.025 80 Y CB 2.389 40.874 38.460 0.042 0.000 1.275 80 Y HN 0.708 nan 8.280 nan 0.000 0.460 81 M N 2.791 122.136 119.600 -0.425 0.000 2.204 81 M HA 0.398 4.882 4.480 0.006 0.000 0.293 81 M C -1.731 174.336 176.300 -0.389 0.000 0.994 81 M CA -0.474 54.413 55.300 -0.688 0.000 0.925 81 M CB 1.495 33.205 32.600 -1.483 0.000 1.577 81 M HN 0.623 nan 8.290 nan 0.000 0.439 82 Q N 4.812 124.458 119.800 -0.256 0.000 2.278 82 Q HA 0.539 4.883 4.340 0.006 0.000 0.257 82 Q C -1.582 174.300 176.000 -0.197 0.000 0.928 82 Q CA -0.368 55.322 55.803 -0.188 0.000 0.932 82 Q CB 1.977 30.640 28.738 -0.125 0.000 1.221 82 Q HN 0.764 nan 8.270 nan 0.000 0.434 83 L N 2.400 123.509 121.223 -0.189 0.000 2.325 83 L HA 0.420 4.764 4.340 0.006 0.000 0.281 83 L C 0.045 176.858 176.870 -0.096 0.000 1.004 83 L CA -0.492 54.257 54.840 -0.152 0.000 0.823 83 L CB 1.704 43.643 42.059 -0.200 0.000 1.236 83 L HN 0.616 nan 8.230 nan 0.000 0.415 84 S N 0.210 115.865 115.700 -0.074 0.000 2.664 84 S HA 0.541 5.015 4.470 0.006 0.000 0.304 84 S C 0.167 174.742 174.600 -0.041 0.000 1.099 84 S CA -0.737 57.429 58.200 -0.058 0.000 1.003 84 S CB 1.757 64.919 63.200 -0.064 0.000 1.092 84 S HN 0.560 nan 8.310 nan 0.000 0.525 85 S N 0.103 115.783 115.700 -0.033 0.000 3.524 85 S HA -0.125 4.348 4.470 0.006 0.000 0.377 85 S C -0.007 174.586 174.600 -0.012 0.000 0.949 85 S CA 0.161 58.347 58.200 -0.024 0.000 1.264 85 S CB -1.934 61.247 63.200 -0.031 0.000 0.918 85 S HN 0.628 nan 8.310 nan 0.000 0.517 86 L N 1.671 122.892 121.223 -0.003 0.000 2.416 86 L HA 0.392 4.736 4.340 0.006 0.000 0.272 86 L C 1.160 178.045 176.870 0.025 0.000 1.161 86 L CA 0.166 55.015 54.840 0.015 0.000 0.845 86 L CB 0.678 42.748 42.059 0.019 0.000 1.119 86 L HN 0.531 nan 8.230 nan 0.000 0.464 87 T N -2.577 112.000 114.554 0.038 0.000 2.907 87 T HA 0.241 4.595 4.350 0.006 0.000 0.290 87 T C 0.965 175.702 174.700 0.062 0.000 1.066 87 T CA -0.194 61.930 62.100 0.040 0.000 1.012 87 T CB 1.593 70.477 68.868 0.027 0.000 1.184 87 T HN 0.565 nan 8.240 nan 0.000 0.522 88 S N -0.023 115.714 115.700 0.062 0.000 2.440 88 S HA -0.151 4.322 4.470 0.006 0.000 0.238 88 S C 1.434 176.083 174.600 0.082 0.000 1.010 88 S CA 0.804 59.051 58.200 0.078 0.000 0.972 88 S CB -0.682 62.559 63.200 0.069 0.000 0.774 88 S HN 0.715 nan 8.310 nan 0.000 0.501 89 E N 1.531 121.772 120.200 0.069 0.000 2.333 89 E HA -0.092 4.261 4.350 0.006 0.000 0.198 89 E C 0.855 177.522 176.600 0.111 0.000 1.007 89 E CA 0.852 57.295 56.400 0.072 0.000 0.845 89 E CB -0.303 29.424 29.700 0.045 0.000 0.766 89 E HN 0.665 nan 8.360 nan 0.000 0.507 90 D N 0.279 120.759 120.400 0.133 0.000 2.348 90 D HA 0.007 4.650 4.640 0.006 0.000 0.211 90 D C 0.099 176.555 176.300 0.260 0.000 0.998 90 D CA 0.183 54.314 54.000 0.217 0.000 0.873 90 D CB 0.173 41.075 40.800 0.169 0.000 0.925 90 D HN -0.123 nan 8.370 nan 0.000 0.524 91 S N 0.790 116.593 115.700 0.171 0.000 2.515 91 S HA 0.452 4.926 4.470 0.006 0.000 0.285 91 S C 0.302 174.960 174.600 0.097 0.000 1.265 91 S CA -0.279 58.012 58.200 0.151 0.000 1.079 91 S CB 0.952 64.225 63.200 0.121 0.000 0.877 91 S HN 0.341 nan 8.310 nan 0.000 0.493 92 A N 3.072 125.927 122.820 0.058 0.000 2.544 92 A HA 0.584 4.908 4.320 0.006 0.000 0.291 92 A C -1.209 176.254 177.584 -0.202 0.000 1.055 92 A CA -0.759 51.187 52.037 -0.153 0.000 0.651 92 A CB 0.618 19.365 19.000 -0.422 0.000 1.296 92 A HN 0.511 nan 8.150 nan 0.000 0.431 93 V N 1.232 120.992 119.914 -0.256 0.000 2.432 93 V HA 0.406 4.530 4.120 0.006 0.000 0.275 93 V C -1.079 174.738 176.094 -0.462 0.000 1.043 93 V CA 0.150 62.280 62.300 -0.283 0.000 0.925 93 V CB 0.332 31.996 31.823 -0.265 0.000 0.985 93 V HN 0.640 nan 8.190 nan 0.000 0.466 94 Y N 4.670 124.863 120.300 -0.178 0.000 2.331 94 Y HA 0.617 5.171 4.550 0.006 0.000 0.338 94 Y C -0.186 175.662 175.900 -0.087 0.000 0.992 94 Y CA -0.525 57.571 58.100 -0.007 0.000 1.121 94 Y CB 1.374 39.909 38.460 0.124 0.000 1.184 94 Y HN 0.496 nan 8.280 nan 0.000 0.469 95 F N 2.288 122.494 119.950 0.427 0.000 2.458 95 F HA 0.572 5.102 4.527 0.006 0.000 0.330 95 F C 0.173 176.036 175.800 0.106 0.000 1.082 95 F CA -1.193 57.002 58.000 0.324 0.000 0.995 95 F CB 1.070 40.352 39.000 0.471 0.000 1.170 95 F HN 0.505 nan 8.300 nan 0.000 0.478 96 c N 1.183 119.769 118.600 -0.023 0.000 2.366 96 c HA 1.000 5.573 4.570 0.006 0.000 0.345 96 c C -0.172 173.746 174.090 -0.286 0.000 1.209 96 c CA -0.635 55.351 56.329 -0.573 0.000 2.050 96 c CB 0.237 42.138 42.510 -1.016 0.000 2.359 96 c HN 1.075 nan 8.230 nan 0.000 0.527 97 A N 2.879 125.477 122.820 -0.370 0.000 2.566 97 A HA 0.968 5.292 4.320 0.006 0.000 0.292 97 A C -0.864 176.591 177.584 -0.214 0.000 1.112 97 A CA -0.694 51.087 52.037 -0.425 0.000 0.707 97 A CB 1.644 20.158 19.000 -0.811 0.000 1.302 97 A HN 1.068 nan 8.150 nan 0.000 0.409 98 R N -0.034 120.345 120.500 -0.202 0.000 2.626 98 R HA 0.544 4.888 4.340 0.006 0.000 0.274 98 R C -0.286 175.931 176.300 -0.138 0.000 1.031 98 R CA -0.166 55.867 56.100 -0.112 0.000 0.898 98 R CB 2.127 32.336 30.300 -0.151 0.000 1.222 98 R HN 1.182 nan 8.270 nan 0.000 0.455 99 G N 1.515 110.229 108.800 -0.143 0.000 2.477 99 G HA2 0.156 4.119 3.960 0.006 0.000 0.304 99 G HA3 0.156 4.119 3.960 0.006 0.000 0.304 99 G C -0.302 174.495 174.900 -0.172 0.000 1.175 99 G CA -0.303 44.694 45.100 -0.172 0.000 0.907 99 G HN 0.565 nan 8.290 nan 0.000 0.509 100 N N -1.154 117.388 118.700 -0.263 0.000 2.129 100 N HA 0.203 4.947 4.740 0.006 0.000 0.245 100 N C -0.335 175.078 175.510 -0.162 0.000 1.262 100 N CA -0.447 52.467 53.050 -0.227 0.000 0.910 100 N CB -0.117 38.131 38.487 -0.397 0.000 1.215 100 N HN 0.494 nan 8.380 nan 0.000 0.366 101 Y N 0.389 120.623 120.300 -0.110 0.000 2.336 101 Y HA 0.369 4.922 4.550 0.006 0.000 0.335 101 Y C 0.706 176.462 175.900 -0.241 0.000 1.046 101 Y CA -0.871 57.159 58.100 -0.118 0.000 1.198 101 Y CB 0.373 38.777 38.460 -0.094 0.000 1.182 101 Y HN 0.418 nan 8.280 nan 0.000 0.502 102 D N 1.301 121.632 120.400 -0.115 0.000 4.597 102 D HA -0.376 4.268 4.640 0.006 0.000 0.241 102 D C 1.147 177.069 176.300 -0.630 0.000 0.587 102 D CA 2.415 56.278 54.000 -0.229 0.000 1.574 102 D CB -0.609 40.139 40.800 -0.086 0.000 0.966 102 D HN 0.720 nan 8.370 nan 0.000 0.383 103 R N 1.030 121.098 120.500 -0.720 0.000 2.437 103 R HA 0.511 4.854 4.340 0.006 0.000 0.257 103 R C 0.349 175.969 176.300 -1.132 0.000 0.927 103 R CA 0.800 56.148 56.100 -1.252 0.000 1.078 103 R CB 0.681 30.588 30.300 -0.654 0.000 1.161 103 R HN 0.294 nan 8.270 nan 0.000 0.529 104 A N 1.288 123.580 122.820 -0.879 0.000 3.118 104 A HA 0.143 4.467 4.320 0.006 0.000 0.256 104 A C -0.608 176.679 177.584 -0.495 0.000 1.667 104 A CA -0.531 51.097 52.037 -0.682 0.000 1.338 104 A CB -0.465 17.918 19.000 -1.028 0.000 1.127 104 A HN 0.228 nan 8.150 nan 0.000 0.634 105 W N -0.299 120.856 121.300 -0.240 0.000 2.150 105 W HA 0.340 5.003 4.660 0.005 0.000 0.341 105 W C 0.216 176.621 176.519 -0.190 0.000 1.276 105 W CA -0.358 56.784 57.345 -0.339 0.000 1.238 105 W CB -0.583 28.661 29.460 -0.360 0.000 1.128 105 W HN 0.629 nan 8.180 nan 0.000 0.581 106 F N -0.756 119.167 119.950 -0.046 0.000 3.027 106 F HA -0.299 4.232 4.527 0.007 0.000 0.276 106 F C 1.131 176.925 175.800 -0.008 0.000 0.967 106 F CA 0.677 58.580 58.000 -0.161 0.000 0.929 106 F CB -1.793 37.188 39.000 -0.031 0.000 0.873 106 F HN 0.371 nan 8.300 nan 0.000 0.787 107 A N -1.957 120.808 122.820 -0.090 0.000 1.975 107 A HA 0.190 4.514 4.320 0.006 0.000 0.215 107 A C 0.323 177.684 177.584 -0.372 0.000 1.170 107 A CA 0.969 52.833 52.037 -0.290 0.000 0.656 107 A CB 0.062 18.694 19.000 -0.613 0.000 0.821 107 A HN 0.365 nan 8.150 nan 0.000 0.449 108 Y N -2.280 118.013 120.300 -0.011 0.000 2.364 108 Y HA 0.522 5.076 4.550 0.006 0.000 0.340 108 Y C -0.785 175.116 175.900 0.002 0.000 0.975 108 Y CA -1.060 57.053 58.100 0.022 0.000 1.089 108 Y CB 1.082 39.466 38.460 -0.128 0.000 1.192 108 Y HN 0.280 nan 8.280 nan 0.000 0.454 109 W N 0.773 122.149 121.300 0.126 0.000 2.864 109 W HA 0.692 5.357 4.660 0.007 0.000 0.343 109 W C 0.355 176.953 176.519 0.132 0.000 1.109 109 W CA -1.110 56.296 57.345 0.101 0.000 1.192 109 W CB 1.629 31.093 29.460 0.007 0.000 1.426 109 W HN 0.708 nan 8.180 nan 0.000 0.529 110 G N 1.050 110.070 108.800 0.368 0.000 2.616 110 G HA2 0.202 4.165 3.960 0.006 0.000 0.268 110 G HA3 0.202 4.165 3.960 0.006 0.000 0.268 110 G C 0.635 175.782 174.900 0.412 0.000 1.213 110 G CA -0.336 44.944 45.100 0.301 0.000 0.926 110 G HN 0.531 nan 8.290 nan 0.000 0.523 111 Q N -0.287 119.679 119.800 0.276 0.000 2.378 111 Q HA 0.247 4.591 4.340 0.006 0.000 0.205 111 Q C 0.796 176.941 176.000 0.241 0.000 0.954 111 Q CA 1.083 57.040 55.803 0.256 0.000 0.901 111 Q CB -0.145 28.680 28.738 0.145 0.000 0.981 111 Q HN 1.795 nan 8.270 nan 0.000 0.483 112 G N 0.108 108.979 108.800 0.119 0.000 2.650 112 G HA2 -0.095 3.869 3.960 0.006 0.000 0.686 112 G HA3 -0.095 3.869 3.960 0.006 0.000 0.686 112 G C -0.980 173.849 174.900 -0.119 0.000 1.205 112 G CA -0.326 44.585 45.100 -0.316 0.000 0.781 112 G HN 0.183 nan 8.290 nan 0.000 0.648 113 T N 1.495 115.984 114.554 -0.109 0.000 2.881 113 T HA 0.515 4.869 4.350 0.006 0.000 0.291 113 T C -0.163 174.552 174.700 0.026 0.000 0.990 113 T CA -0.489 61.620 62.100 0.015 0.000 0.976 113 T CB 1.672 70.608 68.868 0.112 0.000 0.970 113 T HN 1.031 nan 8.240 nan 0.000 0.438 114 L N 5.214 126.439 121.223 0.003 0.000 2.313 114 L HA 0.543 4.887 4.340 0.006 0.000 0.282 114 L C -0.710 176.194 176.870 0.057 0.000 1.092 114 L CA -0.020 54.827 54.840 0.012 0.000 0.831 114 L CB 0.441 42.484 42.059 -0.027 0.000 1.159 114 L HN 0.444 nan 8.230 nan 0.000 0.442 115 V N 4.534 124.525 119.914 0.128 0.000 2.370 115 V HA 0.470 4.594 4.120 0.006 0.000 0.283 115 V C 0.063 176.220 176.094 0.105 0.000 1.023 115 V CA -0.474 61.907 62.300 0.136 0.000 0.857 115 V CB 1.582 33.551 31.823 0.244 0.000 0.985 115 V HN 0.831 nan 8.190 nan 0.000 0.443 116 T N 4.464 119.053 114.554 0.059 0.000 2.791 116 T HA 0.401 4.755 4.350 0.006 0.000 0.288 116 T C -0.442 174.313 174.700 0.091 0.000 0.999 116 T CA -0.282 61.856 62.100 0.062 0.000 0.952 116 T CB 1.480 70.337 68.868 -0.020 0.000 0.938 116 T HN 0.553 nan 8.240 nan 0.000 0.444 117 V N 3.382 123.366 119.914 0.118 0.000 2.350 117 V HA 0.861 4.985 4.120 0.006 0.000 0.276 117 V C -0.452 175.730 176.094 0.147 0.000 1.028 117 V CA 0.096 62.465 62.300 0.114 0.000 0.860 117 V CB 0.911 32.788 31.823 0.090 0.000 0.990 117 V HN 0.864 nan 8.190 nan 0.000 0.453 118 S N 4.264 120.064 115.700 0.166 0.000 2.567 118 S HA 0.714 5.188 4.470 0.006 0.000 0.270 118 S C 0.434 175.120 174.600 0.144 0.000 1.152 118 S CA 0.085 58.396 58.200 0.184 0.000 0.835 118 S CB 1.819 65.228 63.200 0.348 0.000 1.115 118 S HN 1.593 nan 8.310 nan 0.000 0.459 119 A N 1.608 124.476 122.820 0.079 0.000 2.275 119 A HA 0.690 5.013 4.320 0.006 0.000 0.212 119 A C 1.040 178.639 177.584 0.026 0.000 1.201 119 A CA 0.682 52.748 52.037 0.048 0.000 0.843 119 A CB -0.698 18.312 19.000 0.017 0.000 0.873 119 A HN 1.302 nan 8.150 nan 0.000 0.492 120 A N 0.930 123.745 122.820 -0.010 0.000 2.445 120 A HA 0.474 4.798 4.320 0.006 0.000 0.242 120 A C 0.077 177.690 177.584 0.048 0.000 1.075 120 A CA -0.332 51.614 52.037 -0.151 0.000 0.777 120 A CB 0.252 18.834 19.000 -0.698 0.000 1.013 120 A HN 0.247 nan 8.150 nan 0.000 0.493 121 K N 1.616 122.031 120.400 0.024 0.000 2.218 121 K HA 0.268 4.591 4.320 0.006 0.000 0.276 121 K C 0.008 176.778 176.600 0.283 0.000 1.022 121 K CA -0.072 56.293 56.287 0.129 0.000 0.946 121 K CB 0.133 32.676 32.500 0.071 0.000 1.000 121 K HN 0.645 nan 8.250 nan 0.000 0.468 122 T N 2.633 117.354 114.554 0.279 0.000 2.829 122 T HA 0.116 4.470 4.350 0.006 0.000 0.293 122 T C -0.038 174.827 174.700 0.275 0.000 0.970 122 T CA 0.275 62.561 62.100 0.309 0.000 1.168 122 T CB -0.042 68.939 68.868 0.189 0.000 0.911 122 T HN 0.376 nan 8.240 nan 0.000 0.535 123 T N 6.423 121.186 114.554 0.349 0.000 2.879 123 T HA 0.454 4.807 4.350 0.006 0.000 0.290 123 T C -2.587 172.256 174.700 0.239 0.000 0.993 123 T CA -1.429 60.819 62.100 0.247 0.000 0.975 123 T CB 1.892 70.874 68.868 0.190 0.000 0.981 123 T HN 0.296 nan 8.240 nan 0.000 0.439 124 P HA 0.260 nan 4.420 nan 0.000 0.272 124 P C -2.674 174.620 177.300 -0.010 0.000 1.223 124 P CA -1.550 61.613 63.100 0.105 0.000 0.784 124 P CB -0.332 31.427 31.700 0.098 0.000 0.923 125 P HA 0.100 nan 4.420 nan 0.000 0.274 125 P C -0.350 176.895 177.300 -0.091 0.000 1.231 125 P CA -0.104 62.951 63.100 -0.076 0.000 0.790 125 P CB 0.599 32.157 31.700 -0.236 0.000 0.951 126 S N 0.867 116.507 115.700 -0.100 0.000 2.422 126 S HA 0.373 4.846 4.470 0.006 0.000 0.308 126 S C -0.414 173.896 174.600 -0.485 0.000 1.097 126 S CA -0.580 57.445 58.200 -0.292 0.000 1.099 126 S CB -0.047 63.022 63.200 -0.218 0.000 0.976 126 S HN 0.157 nan 8.310 nan 0.000 0.471 127 V N 6.578 126.176 119.914 -0.528 0.000 2.370 127 V HA 0.457 4.580 4.120 0.006 0.000 0.283 127 V C -1.197 174.619 176.094 -0.464 0.000 1.023 127 V CA -0.584 61.479 62.300 -0.395 0.000 0.857 127 V CB 0.604 32.289 31.823 -0.229 0.000 0.985 127 V HN 0.835 nan 8.190 nan 0.000 0.443 128 Y N 5.988 126.296 120.300 0.014 0.000 2.350 128 Y HA 0.505 5.059 4.550 0.006 0.000 0.338 128 Y C -2.195 173.728 175.900 0.038 0.000 0.961 128 Y CA -2.829 55.288 58.100 0.028 0.000 1.100 128 Y CB 2.367 40.847 38.460 0.035 0.000 1.179 128 Y HN 0.440 nan 8.280 nan 0.000 0.454 129 P HA 0.177 nan 4.420 nan 0.000 0.276 129 P C -0.995 176.398 177.300 0.155 0.000 1.235 129 P CA -0.038 63.156 63.100 0.156 0.000 0.772 129 P CB 1.255 33.043 31.700 0.147 0.000 0.871 130 L N 2.890 124.199 121.223 0.143 0.000 2.294 130 L HA 0.668 5.012 4.340 0.006 0.000 0.283 130 L C 0.463 177.367 176.870 0.058 0.000 1.015 130 L CA -0.656 54.245 54.840 0.102 0.000 0.831 130 L CB 1.399 43.518 42.059 0.099 0.000 1.217 130 L HN 0.372 nan 8.230 nan 0.000 0.420 131 A N 5.187 128.051 122.820 0.073 0.000 2.356 131 A HA 0.966 5.290 4.320 0.006 0.000 0.323 131 A C -2.352 175.278 177.584 0.077 0.000 1.119 131 A CA -1.295 50.785 52.037 0.071 0.000 0.790 131 A CB 1.017 20.156 19.000 0.231 0.000 1.273 131 A HN 0.486 nan 8.150 nan 0.000 0.452 141 M N 1.908 121.520 119.600 0.020 0.000 2.535 141 M HA 0.620 5.104 4.480 0.006 0.000 0.314 141 M C -1.113 175.194 176.300 0.011 0.000 1.153 141 M CA -0.822 54.485 55.300 0.013 0.000 0.924 141 M CB 2.110 34.708 32.600 -0.003 0.000 1.710 141 M HN 0.442 nan 8.290 nan 0.000 0.451 142 V N 2.511 122.426 119.914 0.002 0.000 2.448 142 V HA 0.465 4.589 4.120 0.006 0.000 0.295 142 V C -0.504 175.519 176.094 -0.118 0.000 1.025 142 V CA -0.165 62.122 62.300 -0.021 0.000 0.859 142 V CB 2.058 33.918 31.823 0.061 0.000 0.988 142 V HN 0.887 nan 8.190 nan 0.000 0.431 143 T N 8.685 123.172 114.554 -0.113 0.000 2.780 143 T HA 0.535 4.889 4.350 0.006 0.000 0.294 143 T C -0.214 174.354 174.700 -0.220 0.000 0.949 143 T CA 0.002 62.017 62.100 -0.143 0.000 1.074 143 T CB 0.448 69.275 68.868 -0.069 0.000 0.910 143 T HN 0.498 nan 8.240 nan 0.000 0.501 144 L N 2.233 123.271 121.223 -0.308 0.000 2.330 144 L HA 0.841 5.184 4.340 0.006 0.000 0.271 144 L C 0.825 177.619 176.870 -0.127 0.000 1.013 144 L CA -0.886 53.761 54.840 -0.323 0.000 0.816 144 L CB 1.845 43.582 42.059 -0.537 0.000 1.287 144 L HN 0.748 nan 8.230 nan 0.000 0.435 145 G N -0.548 108.280 108.800 0.047 0.000 2.816 145 G HA2 0.589 4.553 3.960 0.006 0.000 0.288 145 G HA3 0.589 4.553 3.960 0.006 0.000 0.288 145 G C -1.926 173.193 174.900 0.365 0.000 1.334 145 G CA -0.427 44.804 45.100 0.219 0.000 0.978 145 G HN 0.646 nan 8.290 nan 0.000 0.493 146 c N 0.489 119.278 118.600 0.314 0.000 2.928 146 c HA 0.530 5.104 4.570 0.006 0.000 0.396 146 c C -1.242 172.937 174.090 0.148 0.000 1.052 146 c CA -0.802 55.637 56.329 0.183 0.000 1.251 146 c CB -0.091 42.422 42.510 0.006 0.000 1.684 146 c HN 0.791 nan 8.230 nan 0.000 0.501 147 L N 7.077 128.392 121.223 0.154 0.000 2.257 147 L HA 0.726 5.070 4.340 0.006 0.000 0.290 147 L C -0.535 176.421 176.870 0.144 0.000 1.044 147 L CA 0.228 55.176 54.840 0.181 0.000 0.810 147 L CB 1.394 43.596 42.059 0.239 0.000 1.193 147 L HN 0.521 nan 8.230 nan 0.000 0.425 148 V N 6.013 126.004 119.914 0.128 0.000 2.275 148 V HA 0.490 4.614 4.120 0.006 0.000 0.272 148 V C 0.105 176.324 176.094 0.209 0.000 1.028 148 V CA -0.669 61.681 62.300 0.084 0.000 0.810 148 V CB 0.801 32.636 31.823 0.020 0.000 1.043 148 V HN 0.623 nan 8.190 nan 0.000 0.453 149 K N 2.555 123.066 120.400 0.185 0.000 2.259 149 K HA 0.622 4.945 4.320 0.006 0.000 0.252 149 K C 0.705 177.423 176.600 0.198 0.000 0.936 149 K CA 0.135 56.554 56.287 0.220 0.000 0.810 149 K CB 1.834 34.496 32.500 0.271 0.000 1.143 149 K HN 0.898 nan 8.250 nan 0.000 0.427 150 G N 3.319 112.205 108.800 0.142 0.000 2.256 150 G HA2 -0.273 3.691 3.960 0.006 0.000 0.272 150 G HA3 -0.273 3.691 3.960 0.006 0.000 0.272 150 G C -0.547 174.425 174.900 0.120 0.000 1.076 150 G CA 0.943 46.094 45.100 0.086 0.000 0.882 150 G HN 0.621 nan 8.290 nan 0.000 0.497 151 Y N -1.948 118.384 120.300 0.054 0.000 2.528 151 Y HA 0.881 5.435 4.550 0.006 0.000 0.335 151 Y C -0.524 175.525 175.900 0.248 0.000 1.093 151 Y CA -3.086 55.004 58.100 -0.017 0.000 1.134 151 Y CB 1.591 39.844 38.460 -0.345 0.000 1.253 151 Y HN 0.445 nan 8.280 nan 0.000 0.478 152 F N 3.976 124.053 119.950 0.213 0.000 2.635 152 F HA 0.654 5.185 4.527 0.006 0.000 0.314 152 F C -3.021 173.031 175.800 0.420 0.000 1.119 152 F CA -2.134 56.045 58.000 0.298 0.000 1.000 152 F CB 2.401 41.507 39.000 0.176 0.000 1.278 152 F HN 0.458 nan 8.300 nan 0.000 0.446 153 P HA 0.258 nan 4.420 nan 0.000 0.310 153 P C -1.021 176.217 177.300 -0.104 0.000 1.309 153 P CA -0.292 62.349 63.100 -0.765 0.000 0.769 153 P CB 1.070 32.206 31.700 -0.940 0.000 1.327 154 E N 0.216 120.202 120.200 -0.357 0.000 2.404 154 E HA 0.193 4.546 4.350 0.006 0.000 0.261 154 E C -1.797 174.742 176.600 -0.102 0.000 1.074 154 E CA -0.813 55.468 56.400 -0.199 0.000 0.917 154 E CB -0.453 29.013 29.700 -0.390 0.000 0.965 154 E HN 0.416 nan 8.360 nan 0.000 0.433 155 P HA 0.383 nan 4.420 nan 0.000 0.292 155 P C -0.891 176.400 177.300 -0.015 0.000 1.304 155 P CA -0.687 62.395 63.100 -0.030 0.000 0.848 155 P CB 1.200 32.871 31.700 -0.048 0.000 1.260 156 V N -0.080 119.771 119.914 -0.105 0.000 2.656 156 V HA 0.488 4.611 4.120 0.006 0.000 0.307 156 V C -0.023 175.995 176.094 -0.125 0.000 1.051 156 V CA -0.469 61.709 62.300 -0.204 0.000 0.893 156 V CB 1.964 33.455 31.823 -0.554 0.000 0.999 156 V HN 0.793 nan 8.190 nan 0.000 0.426 157 T N 1.458 115.947 114.554 -0.110 0.000 2.794 157 T HA 0.778 5.132 4.350 0.006 0.000 0.280 157 T C -0.744 173.891 174.700 -0.109 0.000 0.987 157 T CA -0.689 61.361 62.100 -0.083 0.000 0.993 157 T CB 1.497 70.328 68.868 -0.062 0.000 0.939 157 T HN 0.324 nan 8.240 nan 0.000 0.449 158 V N 4.063 123.919 119.914 -0.098 0.000 2.409 158 V HA 0.688 4.812 4.120 0.006 0.000 0.291 158 V C 0.591 176.606 176.094 -0.131 0.000 1.020 158 V CA -0.697 61.510 62.300 -0.156 0.000 0.848 158 V CB 1.327 33.060 31.823 -0.149 0.000 0.990 158 V HN 1.257 nan 8.190 nan 0.000 0.430 159 T N 0.309 114.746 114.554 -0.195 0.000 2.910 159 T HA 0.759 5.113 4.350 0.006 0.000 0.287 159 T C -1.323 173.222 174.700 -0.257 0.000 1.050 159 T CA -0.760 61.282 62.100 -0.098 0.000 1.011 159 T CB 1.940 70.787 68.868 -0.034 0.000 1.195 159 T HN 0.426 nan 8.240 nan 0.000 0.540 160 W N 0.609 121.896 121.300 -0.021 0.000 2.656 160 W HA 0.552 5.216 4.660 0.006 0.000 0.327 160 W C -0.088 176.428 176.519 -0.006 0.000 1.041 160 W CA -0.532 56.804 57.345 -0.014 0.000 1.229 160 W CB 0.857 30.304 29.460 -0.022 0.000 1.397 160 W HN 0.779 nan 8.180 nan 0.000 0.479 161 N N 2.013 120.828 118.700 0.192 0.000 2.725 161 N HA -0.242 4.502 4.740 0.006 0.000 0.251 161 N C 0.265 175.818 175.510 0.072 0.000 1.031 161 N CA 1.687 54.810 53.050 0.121 0.000 0.720 161 N CB -1.572 36.998 38.487 0.137 0.000 0.930 161 N HN 0.581 nan 8.380 nan 0.000 0.543 162 S N -3.119 112.604 115.700 0.037 0.000 3.445 162 S HA -0.179 4.295 4.470 0.006 0.000 0.319 162 S C 1.319 175.934 174.600 0.026 0.000 1.209 162 S CA 1.931 60.140 58.200 0.016 0.000 0.934 162 S CB -1.507 61.701 63.200 0.013 0.000 0.999 162 S HN 1.641 nan 8.310 nan 0.000 0.582 163 G N -0.965 107.865 108.800 0.050 0.000 2.184 163 G HA2 -0.272 3.691 3.960 0.006 0.000 0.206 163 G HA3 -0.272 3.691 3.960 0.006 0.000 0.206 163 G C 0.763 175.696 174.900 0.055 0.000 0.995 163 G CA 0.594 45.724 45.100 0.051 0.000 0.651 163 G HN 0.778 nan 8.290 nan 0.000 0.511 164 S N -0.307 115.431 115.700 0.063 0.000 2.383 164 S HA 0.164 4.638 4.470 0.006 0.000 0.227 164 S C 1.120 175.752 174.600 0.054 0.000 1.026 164 S CA 0.573 58.805 58.200 0.053 0.000 0.981 164 S CB 0.004 63.238 63.200 0.056 0.000 0.818 164 S HN 0.454 nan 8.310 nan 0.000 0.472 165 L N 1.726 123.000 121.223 0.084 0.000 2.260 165 L HA 0.264 4.608 4.340 0.006 0.000 0.289 165 L C 0.544 177.444 176.870 0.050 0.000 1.057 165 L CA -0.303 54.570 54.840 0.054 0.000 0.811 165 L CB 1.422 43.518 42.059 0.063 0.000 1.184 165 L HN 0.117 nan 8.230 nan 0.000 0.429 166 S N -0.369 115.331 115.700 0.000 0.000 2.665 166 S HA 0.103 4.577 4.470 0.006 0.000 0.240 166 S C 0.673 175.232 174.600 -0.068 0.000 1.081 166 S CA -0.287 57.904 58.200 -0.014 0.000 0.887 166 S CB 0.580 63.773 63.200 -0.011 0.000 0.805 166 S HN 0.565 nan 8.310 nan 0.000 0.486 167 S N 0.917 116.571 115.700 -0.078 0.000 2.576 167 S HA 0.471 4.945 4.470 0.006 0.000 0.276 167 S C 1.250 175.755 174.600 -0.159 0.000 1.339 167 S CA 0.331 58.469 58.200 -0.104 0.000 1.039 167 S CB 0.717 63.873 63.200 -0.073 0.000 0.902 167 S HN 0.772 nan 8.310 nan 0.000 0.516 168 G N 0.961 109.649 108.800 -0.187 0.000 2.168 168 G HA2 -0.231 3.733 3.960 0.006 0.000 0.257 168 G HA3 -0.231 3.733 3.960 0.006 0.000 0.257 168 G C 0.021 174.736 174.900 -0.310 0.000 0.997 168 G CA 0.150 45.124 45.100 -0.209 0.000 0.708 168 G HN 0.673 nan 8.290 nan 0.000 0.520 169 V N 1.963 121.652 119.914 -0.374 0.000 2.439 169 V HA 0.525 4.649 4.120 0.006 0.000 0.282 169 V C 0.138 175.938 176.094 -0.491 0.000 1.039 169 V CA -0.683 61.418 62.300 -0.331 0.000 0.913 169 V CB 1.487 33.219 31.823 -0.152 0.000 0.983 169 V HN 0.365 nan 8.190 nan 0.000 0.460 170 H N 2.375 121.373 119.070 -0.119 0.000 2.800 170 H HA 0.373 4.933 4.556 0.006 0.000 0.322 170 H C -0.602 174.510 175.328 -0.360 0.000 0.979 170 H CA -0.395 55.475 56.048 -0.296 0.000 1.277 170 H CB 1.909 31.454 29.762 -0.360 0.000 1.484 170 H HN 0.541 nan 8.280 nan 0.000 0.512 171 T N 4.785 119.193 114.554 -0.244 0.000 2.758 171 T HA 0.337 4.691 4.350 0.006 0.000 0.285 171 T C 0.102 174.661 174.700 -0.235 0.000 0.981 171 T CA -0.490 61.544 62.100 -0.110 0.000 0.965 171 T CB 0.320 69.199 68.868 0.019 0.000 0.927 171 T HN 0.182 nan 8.240 nan 0.000 0.448 172 F N 3.360 123.383 119.950 0.121 0.000 2.397 172 F HA 0.448 4.979 4.527 0.006 0.000 0.331 172 F C -1.824 174.037 175.800 0.101 0.000 1.090 172 F CA -2.652 55.410 58.000 0.103 0.000 1.065 172 F CB 0.352 39.409 39.000 0.094 0.000 1.184 172 F HN 0.328 nan 8.300 nan 0.000 0.499 173 P HA 0.138 nan 4.420 nan 0.000 0.266 173 P C -0.786 176.645 177.300 0.218 0.000 1.195 173 P CA -0.225 62.990 63.100 0.192 0.000 0.768 173 P CB 0.450 32.243 31.700 0.156 0.000 0.838 174 A N 2.888 125.842 122.820 0.223 0.000 2.386 174 A HA 0.397 4.721 4.320 0.006 0.000 0.248 174 A C -0.222 177.527 177.584 0.274 0.000 1.082 174 A CA -0.187 52.017 52.037 0.277 0.000 0.789 174 A CB 0.194 19.400 19.000 0.344 0.000 1.025 174 A HN 0.383 nan 8.150 nan 0.000 0.490 175 V N 2.329 122.372 119.914 0.216 0.000 2.495 175 V HA 0.352 4.476 4.120 0.006 0.000 0.298 175 V C -0.373 175.701 176.094 -0.034 0.000 1.031 175 V CA -0.586 61.780 62.300 0.110 0.000 0.871 175 V CB 1.368 33.223 31.823 0.053 0.000 0.988 175 V HN 0.809 nan 8.190 nan 0.000 0.432 176 L N 4.541 125.646 121.223 -0.196 0.000 2.290 176 L HA 0.651 4.995 4.340 0.006 0.000 0.284 176 L C -0.345 176.355 176.870 -0.283 0.000 1.078 176 L CA 0.379 54.891 54.840 -0.546 0.000 0.815 176 L CB 1.132 42.814 42.059 -0.628 0.000 1.162 176 L HN 0.834 nan 8.230 nan 0.000 0.435 177 Q N 2.976 122.612 119.800 -0.273 0.000 2.275 177 Q HA 0.447 4.790 4.340 0.006 0.000 0.258 177 Q C -0.352 175.546 176.000 -0.170 0.000 0.960 177 Q CA -0.056 55.647 55.803 -0.167 0.000 0.801 177 Q CB 1.543 30.215 28.738 -0.109 0.000 1.302 177 Q HN 0.727 nan 8.270 nan 0.000 0.433 178 S N 4.203 119.811 115.700 -0.153 0.000 3.628 178 S HA -0.174 4.300 4.470 0.006 0.000 0.373 178 S C -0.466 174.009 174.600 -0.207 0.000 0.968 178 S CA 1.048 59.159 58.200 -0.148 0.000 1.215 178 S CB -1.274 61.862 63.200 -0.106 0.000 0.912 178 S HN 0.961 nan 8.310 nan 0.000 0.495 179 D N -1.190 119.039 120.400 -0.285 0.000 2.945 179 D HA -0.192 4.452 4.640 0.006 0.000 0.225 179 D C -0.232 175.819 176.300 -0.416 0.000 1.158 179 D CA 1.427 55.146 54.000 -0.468 0.000 0.805 179 D CB -1.135 39.349 40.800 -0.526 0.000 1.098 179 D HN 0.668 nan 8.370 nan 0.000 0.426 180 L N -0.121 120.941 121.223 -0.268 0.000 2.431 180 L HA 0.443 4.786 4.340 0.006 0.000 0.266 180 L C -0.306 176.397 176.870 -0.278 0.000 0.978 180 L CA -0.984 53.767 54.840 -0.147 0.000 0.822 180 L CB 1.625 43.627 42.059 -0.094 0.000 1.310 180 L HN -0.195 nan 8.230 nan 0.000 0.409 181 Y N 0.663 120.761 120.300 -0.337 0.000 2.387 181 Y HA 0.567 5.121 4.550 0.006 0.000 0.330 181 Y C 0.494 176.094 175.900 -0.501 0.000 1.133 181 Y CA -0.219 57.558 58.100 -0.539 0.000 1.152 181 Y CB 2.185 40.071 38.460 -0.957 0.000 1.215 181 Y HN 0.402 nan 8.280 nan 0.000 0.466 182 T N 4.667 119.226 114.554 0.008 0.000 2.971 182 T HA 0.683 5.036 4.350 0.006 0.000 0.304 182 T C -1.563 173.275 174.700 0.230 0.000 1.038 182 T CA -0.634 61.561 62.100 0.158 0.000 1.007 182 T CB 0.309 69.237 68.868 0.101 0.000 1.055 182 T HN 0.567 nan 8.240 nan 0.000 0.451 183 L N 1.798 123.196 121.223 0.293 0.000 2.301 183 L HA 1.052 5.396 4.340 0.006 0.000 0.249 183 L C -0.505 176.497 176.870 0.220 0.000 1.069 183 L CA -0.896 54.096 54.840 0.254 0.000 0.865 183 L CB 1.459 43.687 42.059 0.282 0.000 1.467 183 L HN 0.552 nan 8.230 nan 0.000 0.419 184 S N -0.871 114.980 115.700 0.251 0.000 2.588 184 S HA 0.828 5.302 4.470 0.006 0.000 0.275 184 S C -1.474 173.366 174.600 0.400 0.000 1.130 184 S CA -0.318 58.038 58.200 0.260 0.000 0.855 184 S CB 1.664 64.976 63.200 0.186 0.000 1.116 184 S HN 1.017 nan 8.310 nan 0.000 0.472 185 S N 1.680 117.604 115.700 0.372 0.000 2.647 185 S HA 0.649 5.123 4.470 0.006 0.000 0.300 185 S C -0.688 174.212 174.600 0.501 0.000 1.129 185 S CA -0.512 57.953 58.200 0.441 0.000 1.029 185 S CB 0.876 64.310 63.200 0.390 0.000 1.007 185 S HN 0.918 nan 8.310 nan 0.000 0.484 186 S N 3.083 119.039 115.700 0.427 0.000 2.608 186 S HA 0.834 5.308 4.470 0.006 0.000 0.291 186 S C -0.619 173.974 174.600 -0.012 0.000 1.146 186 S CA -0.709 57.634 58.200 0.238 0.000 1.043 186 S CB 1.642 65.005 63.200 0.272 0.000 1.037 186 S HN 0.930 nan 8.310 nan 0.000 0.520 187 V N 2.029 121.763 119.914 -0.300 0.000 2.567 187 V HA 0.492 4.616 4.120 0.006 0.000 0.298 187 V C -0.809 175.061 176.094 -0.373 0.000 1.047 187 V CA -0.226 61.748 62.300 -0.544 0.000 0.880 187 V CB 1.908 32.928 31.823 -1.338 0.000 1.009 187 V HN 1.124 nan 8.190 nan 0.000 0.429 188 T N 6.778 121.203 114.554 -0.216 0.000 2.743 188 T HA 0.614 4.967 4.350 0.006 0.000 0.293 188 T C -0.274 174.333 174.700 -0.155 0.000 0.945 188 T CA -0.110 61.902 62.100 -0.147 0.000 1.030 188 T CB 1.060 69.898 68.868 -0.051 0.000 0.912 188 T HN 1.022 nan 8.240 nan 0.000 0.483 189 V N 2.221 122.048 119.914 -0.146 0.000 3.001 189 V HA 0.777 4.901 4.120 0.006 0.000 0.314 189 V C -3.013 173.066 176.094 -0.025 0.000 1.099 189 V CA -3.438 58.807 62.300 -0.091 0.000 0.989 189 V CB 1.681 33.443 31.823 -0.102 0.000 1.040 189 V HN 0.434 nan 8.190 nan 0.000 0.434 190 P HA 0.216 nan 4.420 nan 0.000 0.267 190 P C 0.744 178.087 177.300 0.071 0.000 1.200 190 P CA 0.298 63.416 63.100 0.030 0.000 0.772 190 P CB 0.732 32.447 31.700 0.027 0.000 0.855 191 S N 0.700 116.444 115.700 0.073 0.000 2.423 191 S HA -0.103 4.371 4.470 0.006 0.000 0.231 191 S C 1.798 176.458 174.600 0.100 0.000 1.014 191 S CA 1.361 59.626 58.200 0.109 0.000 0.965 191 S CB -0.513 62.736 63.200 0.082 0.000 0.785 191 S HN 0.473 nan 8.310 nan 0.000 0.495 192 S N 1.159 116.899 115.700 0.067 0.000 2.423 192 S HA -0.098 4.376 4.470 0.006 0.000 0.231 192 S C 2.319 176.954 174.600 0.057 0.000 1.014 192 S CA 1.486 59.714 58.200 0.048 0.000 0.965 192 S CB -0.485 62.734 63.200 0.032 0.000 0.785 192 S HN 0.874 nan 8.310 nan 0.000 0.495 193 T N -2.402 112.205 114.554 0.088 0.000 2.937 193 T HA -0.014 4.340 4.350 0.006 0.000 0.260 193 T C 0.240 175.039 174.700 0.166 0.000 1.051 193 T CA 0.150 62.312 62.100 0.103 0.000 1.141 193 T CB -0.202 68.724 68.868 0.096 0.000 0.879 193 T HN 0.432 nan 8.240 nan 0.000 0.459 194 W N 3.327 124.627 121.300 -0.000 0.000 2.520 194 W HA 0.538 5.202 4.660 0.006 0.000 0.323 194 W C -2.347 174.178 176.519 0.009 0.000 1.062 194 W CA -2.559 54.790 57.345 0.007 0.000 1.215 194 W CB 2.104 31.565 29.460 0.002 0.000 1.340 194 W HN -0.067 nan 8.180 nan 0.000 0.516 195 P HA 0.048 nan 4.420 nan 0.000 0.261 195 P C 0.861 177.909 177.300 -0.420 0.000 1.352 195 P CA 0.461 62.858 63.100 -1.172 0.000 0.891 195 P CB 0.542 31.449 31.700 -1.321 0.000 1.383 196 S N 0.274 115.854 115.700 -0.200 0.000 2.365 196 S HA -0.144 4.330 4.470 0.006 0.000 0.225 196 S C 0.796 175.374 174.600 -0.037 0.000 1.039 196 S CA 1.327 59.472 58.200 -0.092 0.000 1.033 196 S CB -0.422 62.754 63.200 -0.041 0.000 0.887 196 S HN 0.394 nan 8.310 nan 0.000 0.447 197 E N 0.647 120.859 120.200 0.020 0.000 2.183 197 E HA 0.362 4.716 4.350 0.006 0.000 0.271 197 E C -0.443 176.240 176.600 0.138 0.000 0.919 197 E CA -0.303 56.137 56.400 0.066 0.000 0.781 197 E CB 1.581 31.324 29.700 0.071 0.000 1.140 197 E HN 0.037 nan 8.360 nan 0.000 0.402 198 T N 1.438 116.068 114.554 0.126 0.000 2.930 198 T HA 0.192 4.546 4.350 0.006 0.000 0.306 198 T C -0.477 174.363 174.700 0.234 0.000 1.045 198 T CA -0.344 61.863 62.100 0.178 0.000 1.134 198 T CB 0.265 69.207 68.868 0.123 0.000 0.961 198 T HN 0.139 nan 8.240 nan 0.000 0.545 199 V N 5.281 125.383 119.914 0.314 0.000 2.531 199 V HA 0.519 4.642 4.120 0.006 0.000 0.301 199 V C 0.038 176.319 176.094 0.311 0.000 1.034 199 V CA -0.745 61.734 62.300 0.299 0.000 0.865 199 V CB 2.124 34.084 31.823 0.228 0.000 0.995 199 V HN 1.069 nan 8.190 nan 0.000 0.424 200 T N 3.378 118.110 114.554 0.296 0.000 2.881 200 T HA 0.346 4.700 4.350 0.006 0.000 0.290 200 T C -0.271 174.446 174.700 0.030 0.000 1.000 200 T CA -0.441 61.755 62.100 0.161 0.000 0.978 200 T CB 1.169 70.088 68.868 0.085 0.000 0.997 200 T HN 0.941 nan 8.240 nan 0.000 0.443 201 c N 3.168 121.595 118.600 -0.288 0.000 2.285 201 c HA 0.678 5.252 4.570 0.006 0.000 0.335 201 c C 0.081 173.883 174.090 -0.479 0.000 1.267 201 c CA -1.290 54.513 56.329 -0.876 0.000 1.762 201 c CB -1.559 40.100 42.510 -1.418 0.000 2.365 201 c HN 0.848 nan 8.230 nan 0.000 0.527 202 N N 2.002 120.444 118.700 -0.430 0.000 2.425 202 N HA 0.606 5.350 4.740 0.006 0.000 0.268 202 N C -0.953 174.402 175.510 -0.259 0.000 0.991 202 N CA -0.450 52.448 53.050 -0.253 0.000 0.931 202 N CB 1.740 40.133 38.487 -0.157 0.000 1.130 202 N HN 0.649 nan 8.380 nan 0.000 0.493 203 V N 1.131 120.922 119.914 -0.206 0.000 2.487 203 V HA 0.784 4.908 4.120 0.006 0.000 0.298 203 V C -0.380 175.631 176.094 -0.138 0.000 1.028 203 V CA -0.858 61.327 62.300 -0.192 0.000 0.860 203 V CB 1.314 33.013 31.823 -0.205 0.000 0.991 203 V HN 0.781 nan 8.190 nan 0.000 0.427 204 A N 3.153 125.899 122.820 -0.123 0.000 2.331 204 A HA 0.690 5.014 4.320 0.006 0.000 0.320 204 A C -0.654 176.898 177.584 -0.053 0.000 1.138 204 A CA -0.481 51.508 52.037 -0.079 0.000 0.790 204 A CB 0.726 19.683 19.000 -0.072 0.000 1.206 204 A HN 0.988 nan 8.150 nan 0.000 0.470 205 H N 4.684 123.665 119.070 -0.147 0.000 2.736 205 H HA 0.273 4.833 4.556 0.006 0.000 0.271 205 H C -2.216 173.060 175.328 -0.086 0.000 1.184 205 H CA -1.979 53.979 56.048 -0.150 0.000 1.378 205 H CB 1.534 31.204 29.762 -0.153 0.000 1.428 205 H HN 0.387 nan 8.280 nan 0.000 0.500 206 P HA -0.189 nan 4.420 nan 0.000 0.216 206 P C 1.385 178.518 177.300 -0.278 0.000 1.153 206 P CA 1.918 64.896 63.100 -0.203 0.000 0.858 206 P CB 0.237 31.847 31.700 -0.149 0.000 0.789 207 A N -0.075 122.454 122.820 -0.484 0.000 1.902 207 A HA -0.175 4.149 4.320 0.006 0.000 0.217 207 A C 2.233 179.663 177.584 -0.257 0.000 1.181 207 A CA 2.385 54.203 52.037 -0.366 0.000 0.623 207 A CB -1.468 17.296 19.000 -0.394 0.000 0.818 207 A HN 0.364 nan 8.150 nan 0.000 0.443 208 S N -1.734 113.772 115.700 -0.324 0.000 2.575 208 S HA 0.213 4.687 4.470 0.006 0.000 0.215 208 S C 0.596 175.176 174.600 -0.034 0.000 0.966 208 S CA 0.781 58.952 58.200 -0.048 0.000 0.911 208 S CB -0.396 62.907 63.200 0.171 0.000 0.780 208 S HN 0.893 nan 8.310 nan 0.000 0.514 209 S N 0.705 116.352 115.700 -0.088 0.000 3.682 209 S HA -0.128 4.346 4.470 0.006 0.000 0.354 209 S C 0.021 174.609 174.600 -0.021 0.000 1.034 209 S CA 0.942 59.111 58.200 -0.052 0.000 1.084 209 S CB -2.470 60.710 63.200 -0.034 0.000 0.903 209 S HN 0.759 nan 8.310 nan 0.000 0.470 210 T N 1.976 116.529 114.554 -0.002 0.000 2.823 210 T HA 0.535 4.889 4.350 0.006 0.000 0.279 210 T C -0.021 174.675 174.700 -0.007 0.000 0.998 210 T CA -0.621 61.488 62.100 0.014 0.000 0.994 210 T CB 1.513 70.414 68.868 0.056 0.000 0.960 210 T HN 0.201 nan 8.240 nan 0.000 0.448 211 K N 1.835 122.221 120.400 -0.024 0.000 2.324 211 K HA 0.735 5.059 4.320 0.006 0.000 0.253 211 K C -1.418 175.151 176.600 -0.052 0.000 0.932 211 K CA -0.837 55.424 56.287 -0.044 0.000 0.799 211 K CB 2.410 34.885 32.500 -0.042 0.000 1.154 211 K HN 0.271 nan 8.250 nan 0.000 0.425 212 V N 2.591 122.459 119.914 -0.078 0.000 2.525 212 V HA 0.205 4.329 4.120 0.006 0.000 0.299 212 V C -1.425 174.607 176.094 -0.104 0.000 1.034 212 V CA -0.982 61.267 62.300 -0.085 0.000 0.863 212 V CB 1.984 33.745 31.823 -0.103 0.000 0.999 212 V HN 0.717 nan 8.190 nan 0.000 0.423 213 D N 4.315 124.667 120.400 -0.081 0.000 2.349 213 D HA 0.454 5.098 4.640 0.006 0.000 0.232 213 D C -0.237 176.023 176.300 -0.065 0.000 1.071 213 D CA -0.380 53.571 54.000 -0.082 0.000 0.832 213 D CB 1.265 42.036 40.800 -0.049 0.000 1.086 213 D HN 0.143 nan 8.370 nan 0.000 0.504 214 K N 2.121 122.469 120.400 -0.087 0.000 2.367 214 K HA 0.228 4.552 4.320 0.006 0.000 0.263 214 K C -0.197 176.409 176.600 0.010 0.000 1.000 214 K CA -0.648 55.615 56.287 -0.040 0.000 0.891 214 K CB 1.878 34.344 32.500 -0.056 0.000 1.117 214 K HN 0.318 nan 8.250 nan 0.000 0.443 215 K N 3.969 124.404 120.400 0.059 0.000 2.368 215 K HA 0.124 4.448 4.320 0.006 0.000 0.282 215 K C -0.016 176.687 176.600 0.172 0.000 1.035 215 K CA -0.429 55.932 56.287 0.123 0.000 0.973 215 K CB 0.501 33.070 32.500 0.114 0.000 0.957 215 K HN 0.348 nan 8.250 nan 0.000 0.474 216 I N 6.922 127.644 120.570 0.254 0.000 2.294 216 I HA 0.035 4.209 4.170 0.006 0.000 0.295 216 I C 0.294 176.684 176.117 0.454 0.000 1.098 216 I CA -0.459 61.023 61.300 0.303 0.000 1.277 216 I CB -0.083 38.060 38.000 0.239 0.000 1.434 216 I HN 0.333 nan 8.210 nan 0.000 0.498 217 V N 6.625 126.738 119.914 0.332 0.000 2.607 217 V HA 0.592 4.716 4.120 0.006 0.000 0.289 217 V C -2.063 174.233 176.094 0.336 0.000 1.053 217 V CA -1.673 60.792 62.300 0.275 0.000 0.996 217 V CB 0.686 32.596 31.823 0.145 0.000 0.995 217 V HN 0.510 nan 8.190 nan 0.000 0.476 218 P HA 0.164 nan 4.420 nan 0.000 0.269 218 P C -0.362 177.016 177.300 0.130 0.000 1.217 218 P CA -0.238 62.928 63.100 0.109 0.000 0.783 218 P CB 0.445 32.008 31.700 -0.229 0.000 0.898 219 R N 0.848 121.438 120.500 0.151 0.000 2.643 219 R HA 0.435 4.779 4.340 0.006 0.000 0.270 219 R C 0.494 176.829 176.300 0.059 0.000 1.061 219 R CA 0.535 56.700 56.100 0.107 0.000 1.107 219 R CB -0.456 29.909 30.300 0.107 0.000 0.999 219 R HN 0.737 nan 8.270 nan 0.000 0.460 220 D N 0.000 120.430 120.400 0.051 0.000 6.856 220 D HA 0.000 4.644 4.640 0.006 0.000 0.175 220 D CA 0.000 54.019 54.000 0.032 0.000 0.868 220 D CB 0.000 nan 40.800 nan 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683