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 2bdn_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKAGASVKL SCPASGLNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGNTKF DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYCARGV DATA SEQUENCE FGFFDYWGQG TTLTVSSAKT TAPSVYPLAP VCGDTTGSSV TLGCLVKGYF DATA SEQUENCE PEPVTLTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVTSS TWPSQSITCN DATA SEQUENCE VAHPASSTKV DKKIVPR 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 0.000 176.535 176.600 -0.109 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 V N 1.773 121.539 119.914 -0.246 0.000 2.585 2 V HA 0.201 4.320 4.120 -0.001 0.000 0.296 2 V C -0.026 175.939 176.094 -0.214 0.000 1.035 2 V CA 0.828 62.884 62.300 -0.406 0.000 1.084 2 V CB 0.829 31.991 31.823 -1.100 0.000 0.953 2 V HN 0.471 nan 8.190 nan 0.000 0.483 3 Q N 4.117 123.841 119.800 -0.127 0.000 2.295 3 Q HA 0.545 4.884 4.340 -0.001 0.000 0.268 3 Q C -1.904 174.084 176.000 -0.021 0.000 1.010 3 Q CA -0.645 55.145 55.803 -0.021 0.000 0.856 3 Q CB 2.049 30.788 28.738 0.002 0.000 1.349 3 Q HN 0.707 nan 8.270 nan 0.000 0.412 4 L N 2.874 124.110 121.223 0.021 0.000 2.322 4 L HA 0.544 4.884 4.340 -0.001 0.000 0.281 4 L C -0.408 176.481 176.870 0.032 0.000 1.014 4 L CA -1.026 53.816 54.840 0.003 0.000 0.815 4 L CB 1.688 43.743 42.059 -0.005 0.000 1.247 4 L HN 0.475 nan 8.230 nan 0.000 0.421 5 Q N 2.958 122.767 119.800 0.015 0.000 2.266 5 Q HA 0.540 4.880 4.340 -0.001 0.000 0.261 5 Q C -0.998 175.033 176.000 0.051 0.000 0.985 5 Q CA -0.409 55.417 55.803 0.038 0.000 0.873 5 Q CB 2.896 31.650 28.738 0.027 0.000 1.306 5 Q HN 0.552 nan 8.270 nan 0.000 0.447 6 Q N 0.013 119.861 119.800 0.081 0.000 2.397 6 Q HA 0.351 4.691 4.340 -0.001 0.000 0.275 6 Q C 0.587 176.651 176.000 0.107 0.000 1.090 6 Q CA -0.551 55.322 55.803 0.117 0.000 0.809 6 Q CB 1.912 30.742 28.738 0.153 0.000 1.362 6 Q HN 0.596 nan 8.270 nan 0.000 0.431 7 S N 0.727 116.501 115.700 0.124 0.000 2.421 7 S HA -0.313 4.157 4.470 -0.001 0.000 0.239 7 S C 1.300 175.943 174.600 0.071 0.000 1.054 7 S CA 1.725 59.982 58.200 0.094 0.000 1.035 7 S CB -0.353 62.904 63.200 0.095 0.000 0.840 7 S HN 1.037 nan 8.310 nan 0.000 0.475 8 G N 0.943 109.788 108.800 0.076 0.000 3.909 8 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.218 8 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.218 8 G C 0.049 174.974 174.900 0.042 0.000 1.404 8 G CA 0.039 45.172 45.100 0.054 0.000 0.905 8 G HN 1.538 nan 8.290 nan 0.000 0.589 9 A N -0.390 122.453 122.820 0.037 0.000 2.594 9 A HA 0.759 5.078 4.320 -0.001 0.000 0.295 9 A C -1.224 176.380 177.584 0.033 0.000 1.071 9 A CA -0.074 51.981 52.037 0.030 0.000 0.685 9 A CB 1.718 20.722 19.000 0.007 0.000 1.285 9 A HN 0.577 nan 8.150 nan 0.000 0.405 10 E N 1.380 121.604 120.200 0.040 0.000 2.321 10 E HA 0.383 4.732 4.350 -0.001 0.000 0.281 10 E C -1.804 174.835 176.600 0.065 0.000 0.910 10 E CA -0.631 55.794 56.400 0.041 0.000 0.770 10 E CB 2.004 31.721 29.700 0.027 0.000 1.225 10 E HN 0.405 nan 8.360 nan 0.000 0.417 11 L N 2.414 123.684 121.223 0.078 0.000 2.318 11 L HA 0.500 4.840 4.340 -0.001 0.000 0.277 11 L C -0.242 176.695 176.870 0.112 0.000 1.008 11 L CA -0.814 54.109 54.840 0.139 0.000 0.846 11 L CB 1.144 43.324 42.059 0.201 0.000 1.220 11 L HN 0.315 nan 8.230 nan 0.000 0.423 12 V N 4.063 124.034 119.914 0.096 0.000 2.789 12 V HA 0.552 4.671 4.120 -0.001 0.000 0.311 12 V C -0.230 175.890 176.094 0.043 0.000 1.073 12 V CA -0.812 61.520 62.300 0.053 0.000 0.921 12 V CB 2.594 34.428 31.823 0.020 0.000 1.009 12 V HN 0.696 nan 8.190 nan 0.000 0.426 13 K N 4.128 124.540 120.400 0.021 0.000 2.355 13 K HA 0.560 4.879 4.320 -0.001 0.000 0.270 13 K C 0.309 176.907 176.600 -0.004 0.000 1.003 13 K CA 0.672 56.959 56.287 0.001 0.000 0.957 13 K CB 0.609 33.104 32.500 -0.010 0.000 0.939 13 K HN 0.969 nan 8.250 nan 0.000 0.482 14 A N 1.446 124.260 122.820 -0.011 0.000 2.520 14 A HA 0.434 4.754 4.320 -0.001 0.000 0.245 14 A C 1.369 178.944 177.584 -0.015 0.000 1.072 14 A CA 0.731 52.761 52.037 -0.011 0.000 0.761 14 A CB -0.782 18.208 19.000 -0.016 0.000 1.004 14 A HN 0.900 nan 8.150 nan 0.000 0.499 15 G N 0.733 109.524 108.800 -0.015 0.000 2.254 15 G HA2 0.135 4.094 3.960 -0.001 0.000 0.225 15 G HA3 0.135 4.094 3.960 -0.001 0.000 0.225 15 G C 0.729 175.615 174.900 -0.023 0.000 1.003 15 G CA 0.540 45.628 45.100 -0.020 0.000 0.622 15 G HN 2.091 nan 8.290 nan 0.000 0.507 16 A N -0.057 122.749 122.820 -0.022 0.000 2.251 16 A HA 0.853 5.172 4.320 -0.001 0.000 0.278 16 A C 0.689 178.251 177.584 -0.037 0.000 1.206 16 A CA 1.033 53.054 52.037 -0.027 0.000 0.822 16 A CB 0.648 19.635 19.000 -0.021 0.000 1.187 16 A HN 1.098 nan 8.150 nan 0.000 0.504 17 S N -2.327 113.346 115.700 -0.046 0.000 2.638 17 S HA 0.693 5.162 4.470 -0.001 0.000 0.302 17 S C -0.979 173.577 174.600 -0.073 0.000 1.096 17 S CA -0.409 57.752 58.200 -0.065 0.000 0.953 17 S CB 1.689 64.847 63.200 -0.070 0.000 1.107 17 S HN 1.318 nan 8.310 nan 0.000 0.503 18 V N 1.301 121.153 119.914 -0.103 0.000 3.087 18 V HA 0.684 4.803 4.120 -0.001 0.000 0.306 18 V C -1.823 174.177 176.094 -0.156 0.000 1.187 18 V CA -0.672 61.560 62.300 -0.113 0.000 0.999 18 V CB 2.227 33.984 31.823 -0.110 0.000 1.049 18 V HN 0.818 nan 8.190 nan 0.000 0.431 19 K N 4.985 125.302 120.400 -0.138 0.000 2.545 19 K HA 0.626 4.945 4.320 -0.001 0.000 0.252 19 K C -1.561 174.980 176.600 -0.099 0.000 0.948 19 K CA -0.595 55.602 56.287 -0.150 0.000 0.827 19 K CB 1.410 33.821 32.500 -0.148 0.000 1.128 19 K HN 0.696 nan 8.250 nan 0.000 0.429 20 L N 2.625 123.748 121.223 -0.167 0.000 2.343 20 L HA 0.451 4.790 4.340 -0.001 0.000 0.275 20 L C 0.215 177.181 176.870 0.160 0.000 1.056 20 L CA -0.696 54.097 54.840 -0.078 0.000 0.804 20 L CB 1.691 43.579 42.059 -0.285 0.000 1.203 20 L HN 0.657 nan 8.230 nan 0.000 0.440 21 S N 0.526 116.396 115.700 0.283 0.000 2.536 21 S HA 0.594 5.063 4.470 -0.001 0.000 0.298 21 S C -0.740 174.008 174.600 0.246 0.000 1.083 21 S CA -0.836 57.551 58.200 0.312 0.000 0.995 21 S CB 1.895 65.309 63.200 0.356 0.000 1.058 21 S HN 0.757 nan 8.310 nan 0.000 0.488 22 C N 3.390 122.742 119.300 0.086 0.000 2.654 22 C HA 0.641 5.100 4.460 -0.001 0.000 0.315 22 C C -3.260 171.664 174.990 -0.111 0.000 1.054 22 C CA -1.564 57.452 59.018 -0.004 0.000 1.419 22 C CB -0.173 27.475 27.740 -0.154 0.000 1.889 22 C HN 0.747 nan 8.230 nan 0.000 0.447 23 P HA 0.433 nan 4.420 nan 0.000 0.281 23 P C -0.505 176.752 177.300 -0.072 0.000 1.252 23 P CA 0.378 63.431 63.100 -0.078 0.000 0.778 23 P CB 1.215 32.895 31.700 -0.033 0.000 0.895 24 A N 2.804 125.573 122.820 -0.086 0.000 2.320 24 A HA 0.789 5.109 4.320 -0.001 0.000 0.334 24 A C -0.329 177.213 177.584 -0.069 0.000 1.147 24 A CA -0.306 51.681 52.037 -0.084 0.000 0.820 24 A CB 0.806 19.743 19.000 -0.105 0.000 1.218 24 A HN 0.532 nan 8.150 nan 0.000 0.482 25 S N -0.350 115.306 115.700 -0.072 0.000 2.533 25 S HA 0.679 5.148 4.470 -0.001 0.000 0.271 25 S C 0.280 174.829 174.600 -0.086 0.000 1.143 25 S CA 0.249 58.411 58.200 -0.063 0.000 0.891 25 S CB 1.168 64.343 63.200 -0.042 0.000 1.105 25 S HN 2.671 nan 8.310 nan 0.000 0.468 26 G N 1.033 109.784 108.800 -0.082 0.000 2.195 26 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.224 26 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.224 26 G C -0.221 174.606 174.900 -0.122 0.000 0.990 26 G CA 0.173 45.212 45.100 -0.102 0.000 0.639 26 G HN 1.905 nan 8.290 nan 0.000 0.514 27 L N -3.243 117.910 121.223 -0.117 0.000 2.720 27 L HA 0.761 5.100 4.340 -0.001 0.000 0.261 27 L C -1.818 174.999 176.870 -0.090 0.000 1.046 27 L CA -1.324 53.448 54.840 -0.113 0.000 0.886 27 L CB 1.437 43.403 42.059 -0.155 0.000 1.493 27 L HN -0.090 nan 8.230 nan 0.000 0.407 28 N N 2.417 121.070 118.700 -0.079 0.000 2.469 28 N HA 0.343 5.082 4.740 -0.001 0.000 0.253 28 N C 1.062 176.529 175.510 -0.072 0.000 0.970 28 N CA -0.390 52.620 53.050 -0.067 0.000 0.940 28 N CB 2.247 40.702 38.487 -0.054 0.000 1.128 28 N HN 0.861 nan 8.380 nan 0.000 0.503 29 I N -0.892 119.635 120.570 -0.071 0.000 2.953 29 I HA -0.184 3.986 4.170 -0.001 0.000 0.271 29 I C 1.371 177.454 176.117 -0.056 0.000 1.286 29 I CA 0.979 62.236 61.300 -0.071 0.000 1.449 29 I CB -0.131 37.824 38.000 -0.076 0.000 1.086 29 I HN 0.174 nan 8.210 nan 0.000 0.483 30 K N 1.426 121.797 120.400 -0.049 0.000 2.057 30 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 30 K C 1.187 177.751 176.600 -0.060 0.000 1.050 30 K CA 1.612 57.875 56.287 -0.040 0.000 0.935 30 K CB -0.242 32.238 32.500 -0.033 0.000 0.715 30 K HN 0.400 nan 8.250 nan 0.000 0.439 31 D N 0.377 120.731 120.400 -0.078 0.000 2.378 31 D HA -0.048 4.591 4.640 -0.001 0.000 0.227 31 D C 0.813 177.013 176.300 -0.166 0.000 1.012 31 D CA 0.767 54.702 54.000 -0.109 0.000 0.905 31 D CB 0.288 41.032 40.800 -0.094 0.000 0.895 31 D HN 0.120 nan 8.370 nan 0.000 0.532 32 T N -1.794 112.668 114.554 -0.154 0.000 2.618 32 T HA 0.366 4.715 4.350 -0.001 0.000 0.293 32 T C -1.689 172.949 174.700 -0.104 0.000 1.093 32 T CA -0.619 61.351 62.100 -0.217 0.000 1.061 32 T CB 0.615 69.393 68.868 -0.150 0.000 1.498 32 T HN -0.117 nan 8.240 nan 0.000 0.494 33 Y N 1.389 121.600 120.300 -0.148 0.000 2.335 33 Y HA 0.554 5.103 4.550 -0.001 0.000 0.338 33 Y C 0.180 175.906 175.900 -0.291 0.000 0.977 33 Y CA -1.480 56.483 58.100 -0.228 0.000 1.114 33 Y CB 1.779 40.100 38.460 -0.231 0.000 1.182 33 Y HN 0.274 nan 8.280 nan 0.000 0.463 34 M N 4.687 124.173 119.600 -0.189 0.000 2.149 34 M HA 0.309 4.789 4.480 -0.001 0.000 0.342 34 M C -0.541 175.514 176.300 -0.409 0.000 1.068 34 M CA -0.329 54.824 55.300 -0.244 0.000 0.991 34 M CB 0.715 33.193 32.600 -0.203 0.000 1.596 34 M HN 0.650 nan 8.290 nan 0.000 0.439 35 H N 0.944 119.854 119.070 -0.266 0.000 2.651 35 H HA 0.471 5.026 4.556 -0.001 0.000 0.353 35 H C -1.306 173.693 175.328 -0.548 0.000 1.178 35 H CA -0.473 55.401 56.048 -0.291 0.000 1.224 35 H CB 1.737 31.397 29.762 -0.170 0.000 1.702 35 H HN 0.645 nan 8.280 nan 0.000 0.550 36 W N 0.617 121.760 121.300 -0.261 0.000 2.785 36 W HA 0.469 5.128 4.660 -0.001 0.000 0.333 36 W C -1.003 175.347 176.519 -0.281 0.000 1.062 36 W CA -0.540 56.668 57.345 -0.228 0.000 1.233 36 W CB 1.918 31.255 29.460 -0.205 0.000 1.413 36 W HN 0.169 nan 8.180 nan 0.000 0.489 37 V N 3.287 123.286 119.914 0.141 0.000 2.638 37 V HA 0.388 4.507 4.120 -0.001 0.000 0.306 37 V C -0.364 175.847 176.094 0.195 0.000 1.052 37 V CA -1.478 60.893 62.300 0.118 0.000 0.885 37 V CB 1.716 33.625 31.823 0.144 0.000 0.999 37 V HN 0.424 nan 8.190 nan 0.000 0.424 38 K N 3.731 124.160 120.400 0.049 0.000 2.130 38 K HA 0.650 4.969 4.320 -0.001 0.000 0.268 38 K C -0.778 175.812 176.600 -0.017 0.000 0.983 38 K CA -0.507 55.685 56.287 -0.159 0.000 0.893 38 K CB 1.519 33.941 32.500 -0.130 0.000 1.066 38 K HN 0.784 nan 8.250 nan 0.000 0.450 39 Q N 3.692 123.428 119.800 -0.106 0.000 2.271 39 Q HA 0.328 4.668 4.340 -0.001 0.000 0.268 39 Q C -1.562 174.423 176.000 -0.025 0.000 1.021 39 Q CA -0.763 55.058 55.803 0.030 0.000 0.802 39 Q CB 1.655 30.500 28.738 0.178 0.000 1.282 39 Q HN 0.594 nan 8.270 nan 0.000 0.431 40 R N 3.630 124.144 120.500 0.022 0.000 2.740 40 R HA 0.354 4.693 4.340 -0.001 0.000 0.282 40 R C -1.992 174.334 176.300 0.043 0.000 0.969 40 R CA -2.001 54.113 56.100 0.023 0.000 0.918 40 R CB 1.574 31.894 30.300 0.033 0.000 1.175 40 R HN 0.465 nan 8.270 nan 0.000 0.464 41 P HA -0.235 nan 4.420 nan 0.000 0.216 41 P C 0.530 177.856 177.300 0.043 0.000 1.153 41 P CA 1.372 64.499 63.100 0.044 0.000 0.858 41 P CB 0.387 32.114 31.700 0.045 0.000 0.789 42 E N -0.180 120.046 120.200 0.043 0.000 2.014 42 E HA -0.122 4.227 4.350 -0.001 0.000 0.190 42 E C 1.794 178.422 176.600 0.046 0.000 0.980 42 E CA 1.081 57.506 56.400 0.042 0.000 0.807 42 E CB -0.814 28.910 29.700 0.039 0.000 0.770 42 E HN 0.461 nan 8.360 nan 0.000 0.451 43 Q N 0.963 120.795 119.800 0.053 0.000 2.280 43 Q HA 0.229 4.569 4.340 -0.001 0.000 0.202 43 Q C 0.993 177.040 176.000 0.078 0.000 0.903 43 Q CA 0.608 56.450 55.803 0.064 0.000 0.948 43 Q CB 0.294 29.073 28.738 0.069 0.000 1.058 43 Q HN 0.193 nan 8.270 nan 0.000 0.493 44 G N 1.831 110.675 108.800 0.073 0.000 2.575 44 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.267 44 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.267 44 G C -0.531 174.436 174.900 0.111 0.000 1.264 44 G CA -0.154 44.996 45.100 0.084 0.000 0.935 44 G HN 0.345 nan 8.290 nan 0.000 0.568 45 L N 1.001 122.303 121.223 0.133 0.000 2.331 45 L HA 0.529 4.869 4.340 -0.001 0.000 0.278 45 L C 0.491 177.489 176.870 0.213 0.000 1.106 45 L CA 0.063 55.011 54.840 0.180 0.000 0.824 45 L CB 0.880 43.057 42.059 0.197 0.000 1.142 45 L HN 0.578 nan 8.230 nan 0.000 0.443 46 E N 2.544 122.882 120.200 0.230 0.000 2.260 46 E HA 0.109 4.458 4.350 -0.001 0.000 0.266 46 E C -1.579 175.168 176.600 0.246 0.000 0.887 46 E CA -0.713 55.855 56.400 0.280 0.000 0.777 46 E CB 1.992 31.895 29.700 0.337 0.000 1.205 46 E HN 0.444 nan 8.360 nan 0.000 0.414 47 W N 5.408 126.781 121.300 0.121 0.000 2.253 47 W HA 0.211 4.871 4.660 -0.001 0.000 0.322 47 W C -0.157 176.346 176.519 -0.027 0.000 1.342 47 W CA 0.085 57.454 57.345 0.040 0.000 1.218 47 W CB 0.395 29.926 29.460 0.119 0.000 1.205 47 W HN 0.649 nan 8.180 nan 0.000 0.551 48 I N 4.290 124.353 120.570 -0.844 0.000 2.726 48 I HA 0.374 4.543 4.170 -0.001 0.000 0.243 48 I C 1.404 176.716 176.117 -1.340 0.000 1.082 48 I CA 0.772 61.448 61.300 -1.040 0.000 1.447 48 I CB -0.399 37.087 38.000 -0.857 0.000 1.250 48 I HN 0.547 nan 8.210 nan 0.000 0.453 49 G N 0.226 108.087 108.800 -1.566 0.000 2.495 49 G HA2 0.588 4.548 3.960 -0.001 0.000 0.294 49 G HA3 0.588 4.548 3.960 -0.001 0.000 0.294 49 G C -1.717 172.686 174.900 -0.829 0.000 1.397 49 G CA -0.675 43.478 45.100 -1.578 0.000 0.790 49 G HN 0.247 nan 8.290 nan 0.000 0.486 50 R N -1.269 118.909 120.500 -0.536 0.000 2.836 50 R HA 0.878 5.218 4.340 -0.001 0.000 0.269 50 R C -1.514 174.544 176.300 -0.402 0.000 1.010 50 R CA -0.923 54.938 56.100 -0.399 0.000 0.930 50 R CB 1.785 31.859 30.300 -0.377 0.000 1.218 50 R HN 0.862 nan 8.270 nan 0.000 0.473 51 I N 0.649 121.024 120.570 -0.326 0.000 2.686 51 I HA 0.370 4.540 4.170 -0.001 0.000 0.295 51 I C -1.384 174.663 176.117 -0.116 0.000 1.114 51 I CA -0.832 60.354 61.300 -0.191 0.000 1.038 51 I CB 2.451 40.404 38.000 -0.077 0.000 1.238 51 I HN 0.802 nan 8.210 nan 0.000 0.420 52 D N 8.472 128.846 120.400 -0.044 0.000 2.456 52 D HA 0.338 4.977 4.640 -0.001 0.000 0.219 52 D C -1.965 174.365 176.300 0.050 0.000 1.126 52 D CA -2.203 51.859 54.000 0.104 0.000 0.890 52 D CB 1.728 42.623 40.800 0.159 0.000 1.025 52 D HN 0.242 nan 8.370 nan 0.000 0.511 53 P HA -0.121 nan 4.420 nan 0.000 0.222 53 P C 0.898 178.209 177.300 0.018 0.000 1.142 53 P CA 0.880 63.989 63.100 0.016 0.000 0.788 53 P CB 0.363 32.060 31.700 -0.005 0.000 0.767 54 A N 0.701 123.534 122.820 0.021 0.000 1.898 54 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 54 A C 1.816 179.413 177.584 0.021 0.000 1.181 54 A CA 2.060 54.106 52.037 0.015 0.000 0.620 54 A CB -1.074 17.931 19.000 0.009 0.000 0.819 54 A HN 0.342 nan 8.150 nan 0.000 0.442 55 N N -3.207 115.512 118.700 0.031 0.000 2.181 55 N HA 0.302 5.041 4.740 -0.001 0.000 0.207 55 N C 0.893 176.421 175.510 0.031 0.000 1.182 55 N CA 1.012 54.080 53.050 0.030 0.000 0.893 55 N CB 0.061 38.569 38.487 0.034 0.000 1.032 55 N HN 0.759 nan 8.380 nan 0.000 0.513 56 G N -0.111 108.707 108.800 0.031 0.000 2.148 56 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.254 56 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.254 56 G C -0.625 174.294 174.900 0.032 0.000 0.981 56 G CA 0.079 45.199 45.100 0.034 0.000 0.670 56 G HN 0.464 nan 8.290 nan 0.000 0.528 57 N N 1.000 119.713 118.700 0.022 0.000 2.525 57 N HA 0.594 5.334 4.740 -0.001 0.000 0.271 57 N C 0.566 176.064 175.510 -0.019 0.000 1.194 57 N CA 0.772 53.832 53.050 0.016 0.000 0.964 57 N CB 1.281 39.776 38.487 0.013 0.000 1.126 57 N HN 0.602 nan 8.380 nan 0.000 0.452 58 T N -1.697 112.866 114.554 0.014 0.000 2.916 58 T HA 0.628 4.977 4.350 -0.001 0.000 0.292 58 T C -0.759 173.932 174.700 -0.015 0.000 1.064 58 T CA -0.967 61.105 62.100 -0.047 0.000 1.011 58 T CB 1.998 70.929 68.868 0.105 0.000 1.152 58 T HN 0.081 nan 8.240 nan 0.000 0.510 59 K N 1.135 121.435 120.400 -0.167 0.000 2.507 59 K HA 0.591 4.910 4.320 -0.001 0.000 0.251 59 K C -1.761 174.745 176.600 -0.156 0.000 0.943 59 K CA -0.404 55.897 56.287 0.023 0.000 0.794 59 K CB 2.048 34.611 32.500 0.104 0.000 1.188 59 K HN 0.655 nan 8.250 nan 0.000 0.428 60 F N 0.187 120.196 119.950 0.099 0.000 2.579 60 F HA 0.241 4.768 4.527 -0.001 0.000 0.324 60 F C 0.629 176.538 175.800 0.182 0.000 1.058 60 F CA -0.860 57.142 58.000 0.003 0.000 0.944 60 F CB 1.301 40.303 39.000 0.004 0.000 1.245 60 F HN 0.335 nan 8.300 nan 0.000 0.477 61 D N 2.784 123.408 120.400 0.374 0.000 2.339 61 D HA 0.210 4.850 4.640 -0.001 0.000 0.241 61 D C -1.897 174.637 176.300 0.391 0.000 1.183 61 D CA -1.972 52.316 54.000 0.481 0.000 0.859 61 D CB 1.575 42.718 40.800 0.571 0.000 1.067 61 D HN 0.119 nan 8.370 nan 0.000 0.484 62 P HA -0.240 nan 4.420 nan 0.000 0.222 62 P C 0.971 178.332 177.300 0.101 0.000 1.154 62 P CA 1.615 64.814 63.100 0.165 0.000 0.874 62 P CB 0.214 31.989 31.700 0.124 0.000 0.787 63 K N -2.412 118.034 120.400 0.078 0.000 2.362 63 K HA -0.121 4.198 4.320 -0.001 0.000 0.202 63 K C 1.061 177.449 176.600 -0.353 0.000 1.045 63 K CA 1.109 57.309 56.287 -0.145 0.000 0.936 63 K CB -0.408 31.957 32.500 -0.225 0.000 0.747 63 K HN 0.291 nan 8.250 nan 0.000 0.467 64 F N 0.271 120.259 119.950 0.063 0.000 2.682 64 F HA 0.121 4.647 4.527 -0.001 0.000 0.308 64 F C 0.773 176.529 175.800 -0.073 0.000 1.093 64 F CA -0.586 57.434 58.000 0.032 0.000 1.244 64 F CB 0.335 39.392 39.000 0.096 0.000 1.052 64 F HN -0.075 nan 8.300 nan 0.000 0.573 65 Q N 1.322 121.137 119.800 0.025 0.000 2.263 65 Q HA 0.294 4.633 4.340 -0.001 0.000 0.289 65 Q C 0.800 176.721 176.000 -0.132 0.000 1.061 65 Q CA 0.835 56.550 55.803 -0.147 0.000 0.927 65 Q CB 0.472 29.158 28.738 -0.086 0.000 1.154 65 Q HN 0.540 nan 8.270 nan 0.000 0.378 66 G N 3.617 112.302 108.800 -0.191 0.000 2.385 66 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.294 66 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.294 66 G C 0.101 174.949 174.900 -0.087 0.000 1.070 66 G CA 0.619 45.641 45.100 -0.129 0.000 1.172 66 G HN 0.815 nan 8.290 nan 0.000 0.516 67 K N -1.930 118.418 120.400 -0.086 0.000 1.429 67 K HA 0.400 4.720 4.320 -0.001 0.000 0.089 67 K C 0.482 177.062 176.600 -0.033 0.000 2.304 67 K CA 1.643 57.911 56.287 -0.032 0.000 1.024 67 K CB -0.524 31.991 32.500 0.025 0.000 2.538 67 K HN 1.794 nan 8.250 nan 0.000 0.354 68 A N 0.803 123.590 122.820 -0.056 0.000 2.356 68 A HA 0.739 5.058 4.320 -0.001 0.000 0.310 68 A C -1.091 176.421 177.584 -0.120 0.000 1.075 68 A CA -0.290 51.718 52.037 -0.047 0.000 0.746 68 A CB 1.509 20.573 19.000 0.107 0.000 1.221 68 A HN 0.148 nan 8.150 nan 0.000 0.443 69 T N 3.208 117.728 114.554 -0.057 0.000 2.906 69 T HA 0.480 4.829 4.350 -0.001 0.000 0.302 69 T C -0.343 174.413 174.700 0.092 0.000 1.002 69 T CA -0.022 62.082 62.100 0.006 0.000 0.988 69 T CB 0.328 69.160 68.868 -0.061 0.000 0.972 69 T HN 0.478 nan 8.240 nan 0.000 0.447 70 I N 4.046 124.794 120.570 0.297 0.000 2.353 70 I HA 0.512 4.682 4.170 -0.001 0.000 0.293 70 I C 0.663 176.876 176.117 0.160 0.000 0.992 70 I CA -0.480 60.920 61.300 0.167 0.000 1.268 70 I CB 1.289 39.340 38.000 0.085 0.000 1.387 70 I HN 0.691 nan 8.210 nan 0.000 0.478 71 T N 2.438 117.100 114.554 0.180 0.000 2.864 71 T HA 0.894 5.243 4.350 -0.001 0.000 0.299 71 T C -0.730 174.115 174.700 0.243 0.000 1.166 71 T CA -0.869 61.342 62.100 0.184 0.000 1.007 71 T CB 2.329 71.293 68.868 0.159 0.000 1.219 71 T HN 0.731 nan 8.240 nan 0.000 0.506 72 A N 0.529 123.462 122.820 0.188 0.000 2.569 72 A HA 0.822 5.141 4.320 -0.001 0.000 0.290 72 A C -1.837 175.830 177.584 0.139 0.000 1.136 72 A CA -0.717 51.402 52.037 0.136 0.000 0.710 72 A CB 1.969 20.997 19.000 0.045 0.000 1.303 72 A HN 0.877 nan 8.150 nan 0.000 0.413 73 D N 0.099 120.551 120.400 0.087 0.000 2.476 73 D HA 0.366 5.006 4.640 -0.001 0.000 0.251 73 D C 1.128 177.444 176.300 0.027 0.000 1.291 73 D CA 0.418 54.469 54.000 0.086 0.000 0.939 73 D CB 1.344 42.237 40.800 0.154 0.000 1.221 73 D HN 0.527 nan 8.370 nan 0.000 0.567 74 T N 0.157 114.723 114.554 0.020 0.000 2.881 74 T HA -0.173 4.176 4.350 -0.001 0.000 0.270 74 T C 1.838 176.538 174.700 0.000 0.000 1.068 74 T CA 1.542 63.642 62.100 0.000 0.000 1.131 74 T CB -0.196 68.672 68.868 0.001 0.000 0.871 74 T HN 0.291 nan 8.240 nan 0.000 0.479 75 S N 2.770 118.478 115.700 0.013 0.000 2.345 75 S HA -0.125 4.345 4.470 -0.001 0.000 0.220 75 S C 2.281 176.886 174.600 0.009 0.000 1.031 75 S CA 1.268 59.475 58.200 0.012 0.000 0.996 75 S CB -1.039 62.173 63.200 0.020 0.000 0.882 75 S HN 0.736 nan 8.310 nan 0.000 0.445 76 S N 0.961 116.672 115.700 0.018 0.000 2.593 76 S HA 0.188 4.657 4.470 -0.001 0.000 0.217 76 S C 0.623 175.212 174.600 -0.018 0.000 0.966 76 S CA 0.335 58.542 58.200 0.012 0.000 0.914 76 S CB -0.929 62.297 63.200 0.044 0.000 0.776 76 S HN 0.568 nan 8.310 nan 0.000 0.523 77 N N 1.181 119.864 118.700 -0.029 0.000 2.725 77 N HA -0.135 4.604 4.740 -0.001 0.000 0.251 77 N C -1.134 174.319 175.510 -0.095 0.000 1.031 77 N CA 1.192 54.209 53.050 -0.056 0.000 0.720 77 N CB -1.578 36.878 38.487 -0.052 0.000 0.930 77 N HN 0.592 nan 8.380 nan 0.000 0.543 78 T N -0.472 114.003 114.554 -0.132 0.000 2.893 78 T HA 0.827 5.177 4.350 -0.001 0.000 0.291 78 T C -0.146 174.324 174.700 -0.384 0.000 1.028 78 T CA -0.088 61.846 62.100 -0.276 0.000 0.995 78 T CB 1.979 70.630 68.868 -0.362 0.000 1.051 78 T HN 0.368 nan 8.240 nan 0.000 0.470 79 A N 1.950 124.530 122.820 -0.401 0.000 2.355 79 A HA 0.866 5.186 4.320 -0.001 0.000 0.324 79 A C -1.719 175.739 177.584 -0.209 0.000 1.117 79 A CA -0.663 51.245 52.037 -0.215 0.000 0.785 79 A CB 0.813 19.750 19.000 -0.105 0.000 1.254 79 A HN 0.758 nan 8.150 nan 0.000 0.453 80 Y N 0.079 120.573 120.300 0.322 0.000 2.536 80 Y HA 0.638 5.188 4.550 -0.001 0.000 0.347 80 Y C -0.322 175.563 175.900 -0.025 0.000 1.000 80 Y CA -1.043 57.173 58.100 0.193 0.000 1.051 80 Y CB 2.215 40.705 38.460 0.049 0.000 1.259 80 Y HN 0.573 nan 8.280 nan 0.000 0.468 81 L N 3.386 124.411 121.223 -0.330 0.000 2.446 81 L HA 0.472 4.812 4.340 -0.001 0.000 0.268 81 L C -1.418 175.147 176.870 -0.508 0.000 0.975 81 L CA -0.436 53.891 54.840 -0.854 0.000 0.848 81 L CB 1.695 42.432 42.059 -2.203 0.000 1.225 81 L HN 0.805 nan 8.230 nan 0.000 0.410 82 Q N 4.483 124.098 119.800 -0.307 0.000 2.271 82 Q HA 0.631 4.970 4.340 -0.001 0.000 0.258 82 Q C -1.649 174.213 176.000 -0.231 0.000 0.936 82 Q CA -0.588 55.075 55.803 -0.234 0.000 0.909 82 Q CB 1.903 30.551 28.738 -0.150 0.000 1.253 82 Q HN 0.678 nan 8.270 nan 0.000 0.440 83 L N 2.840 123.927 121.223 -0.225 0.000 2.356 83 L HA 0.514 4.854 4.340 -0.001 0.000 0.277 83 L C -0.467 176.331 176.870 -0.119 0.000 0.996 83 L CA -0.739 53.994 54.840 -0.179 0.000 0.822 83 L CB 1.964 43.879 42.059 -0.241 0.000 1.256 83 L HN 0.669 nan 8.230 nan 0.000 0.413 84 S N 0.108 115.756 115.700 -0.086 0.000 2.593 84 S HA 0.472 4.942 4.470 -0.001 0.000 0.297 84 S C 0.312 174.883 174.600 -0.048 0.000 1.112 84 S CA -0.286 57.873 58.200 -0.068 0.000 1.043 84 S CB 1.642 64.801 63.200 -0.069 0.000 1.054 84 S HN 0.807 nan 8.310 nan 0.000 0.516 85 S N 0.389 116.064 115.700 -0.042 0.000 3.292 85 S HA -0.186 4.283 4.470 -0.001 0.000 0.360 85 S C 0.048 174.635 174.600 -0.022 0.000 0.930 85 S CA 0.121 58.303 58.200 -0.031 0.000 1.317 85 S CB -2.301 60.881 63.200 -0.030 0.000 0.920 85 S HN 0.738 nan 8.310 nan 0.000 0.540 86 L N 1.793 123.004 121.223 -0.020 0.000 2.483 86 L HA 0.478 4.817 4.340 -0.001 0.000 0.276 86 L C 1.255 178.127 176.870 0.004 0.000 1.213 86 L CA 0.883 55.720 54.840 -0.004 0.000 0.843 86 L CB 0.373 42.429 42.059 -0.004 0.000 1.107 86 L HN 0.844 nan 8.230 nan 0.000 0.487 87 T N -2.988 111.578 114.554 0.019 0.000 2.865 87 T HA 0.257 4.606 4.350 -0.001 0.000 0.294 87 T C 0.828 175.548 174.700 0.033 0.000 1.119 87 T CA -0.164 61.946 62.100 0.017 0.000 1.007 87 T CB 1.500 70.375 68.868 0.011 0.000 1.225 87 T HN 0.573 nan 8.240 nan 0.000 0.515 88 S N -0.158 115.557 115.700 0.025 0.000 2.419 88 S HA -0.145 4.324 4.470 -0.001 0.000 0.235 88 S C 1.596 176.225 174.600 0.049 0.000 1.019 88 S CA 1.477 59.698 58.200 0.034 0.000 0.982 88 S CB -0.774 62.436 63.200 0.017 0.000 0.789 88 S HN 0.801 nan 8.310 nan 0.000 0.490 89 E N 1.612 121.838 120.200 0.044 0.000 2.338 89 E HA -0.078 4.271 4.350 -0.001 0.000 0.197 89 E C 1.109 177.764 176.600 0.090 0.000 1.007 89 E CA 1.101 57.532 56.400 0.052 0.000 0.849 89 E CB -0.252 29.467 29.700 0.032 0.000 0.774 89 E HN 0.613 nan 8.360 nan 0.000 0.506 90 D N -0.661 119.804 120.400 0.108 0.000 2.327 90 D HA -0.056 4.584 4.640 -0.001 0.000 0.205 90 D C 0.452 176.887 176.300 0.226 0.000 0.989 90 D CA 0.572 54.682 54.000 0.183 0.000 0.873 90 D CB -0.196 40.692 40.800 0.146 0.000 0.955 90 D HN 0.168 nan 8.370 nan 0.000 0.515 91 T N 0.039 114.685 114.554 0.153 0.000 2.867 91 T HA 0.413 4.763 4.350 -0.001 0.000 0.297 91 T C -0.077 174.693 174.700 0.118 0.000 0.989 91 T CA -0.048 62.146 62.100 0.157 0.000 1.159 91 T CB 0.749 69.688 68.868 0.119 0.000 0.928 91 T HN 0.152 nan 8.240 nan 0.000 0.538 92 A N 3.752 126.634 122.820 0.103 0.000 2.526 92 A HA 0.595 4.915 4.320 -0.001 0.000 0.306 92 A C -1.125 176.378 177.584 -0.136 0.000 1.088 92 A CA -0.694 51.303 52.037 -0.067 0.000 0.600 92 A CB 0.699 19.569 19.000 -0.217 0.000 1.423 92 A HN 0.886 nan 8.150 nan 0.000 0.582 93 V N 0.741 120.489 119.914 -0.277 0.000 2.398 93 V HA 0.531 4.650 4.120 -0.001 0.000 0.286 93 V C -1.417 174.365 176.094 -0.520 0.000 1.026 93 V CA -0.107 62.016 62.300 -0.295 0.000 0.868 93 V CB 0.870 32.519 31.823 -0.290 0.000 0.982 93 V HN 0.626 nan 8.190 nan 0.000 0.443 94 Y N 4.421 124.620 120.300 -0.167 0.000 2.328 94 Y HA 0.613 5.162 4.550 -0.001 0.000 0.337 94 Y C -0.401 175.514 175.900 0.025 0.000 0.966 94 Y CA -0.574 57.523 58.100 -0.005 0.000 1.136 94 Y CB 1.283 39.790 38.460 0.079 0.000 1.170 94 Y HN 0.523 nan 8.280 nan 0.000 0.470 95 Y N 1.901 122.441 120.300 0.399 0.000 2.446 95 Y HA 0.589 5.139 4.550 -0.001 0.000 0.338 95 Y C 0.193 176.080 175.900 -0.022 0.000 1.055 95 Y CA -1.474 56.783 58.100 0.262 0.000 1.101 95 Y CB 1.418 40.114 38.460 0.393 0.000 1.221 95 Y HN 0.698 nan 8.280 nan 0.000 0.460 96 C N 0.725 119.862 119.300 -0.273 0.000 2.561 96 C HA 1.040 5.500 4.460 -0.001 0.000 0.319 96 C C -0.291 174.354 174.990 -0.575 0.000 1.198 96 C CA -0.749 57.695 59.018 -0.956 0.000 1.665 96 C CB 0.369 27.118 27.740 -1.652 0.000 2.258 96 C HN 1.072 nan 8.230 nan 0.000 0.493 97 A N 2.825 125.271 122.820 -0.624 0.000 2.594 97 A HA 0.885 5.205 4.320 -0.001 0.000 0.291 97 A C -0.913 176.546 177.584 -0.209 0.000 1.105 97 A CA -0.737 50.969 52.037 -0.551 0.000 0.694 97 A CB 1.353 19.627 19.000 -1.210 0.000 1.291 97 A HN 1.143 nan 8.150 nan 0.000 0.410 98 R N 0.089 120.545 120.500 -0.073 0.000 2.536 98 R HA 0.630 4.969 4.340 -0.001 0.000 0.279 98 R C -0.154 176.231 176.300 0.142 0.000 1.001 98 R CA 0.329 56.473 56.100 0.074 0.000 1.027 98 R CB 1.526 31.860 30.300 0.057 0.000 1.096 98 R HN 1.668 nan 8.270 nan 0.000 0.502 99 G N 2.211 111.116 108.800 0.174 0.000 3.411 99 G HA2 0.046 4.006 3.960 -0.001 0.000 0.241 99 G HA3 0.046 4.006 3.960 -0.001 0.000 0.241 99 G C 0.087 174.996 174.900 0.016 0.000 3.906 99 G CA -0.506 44.579 45.100 -0.024 0.000 0.435 99 G HN 0.452 nan 8.290 nan 0.000 0.284 100 V N 0.687 120.419 119.914 -0.303 0.000 2.469 100 V HA -0.152 3.967 4.120 -0.001 0.000 0.251 100 V C 2.305 178.072 176.094 -0.545 0.000 1.064 100 V CA 1.985 63.912 62.300 -0.621 0.000 1.066 100 V CB -0.726 30.521 31.823 -0.960 0.000 0.667 100 V HN 0.613 nan 8.190 nan 0.000 0.461 101 F N 0.060 119.858 119.950 -0.254 0.000 2.512 101 F HA 0.397 4.924 4.527 -0.001 0.000 0.296 101 F C 2.038 177.755 175.800 -0.138 0.000 1.110 101 F CA 0.977 58.874 58.000 -0.172 0.000 1.446 101 F CB 0.155 39.082 39.000 -0.121 0.000 1.092 101 F HN 0.284 nan 8.300 nan 0.000 0.554 102 G N -0.288 108.403 108.800 -0.181 0.000 2.480 102 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.193 102 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.193 102 G C 0.197 174.624 174.900 -0.789 0.000 1.004 102 G CA -0.162 44.775 45.100 -0.272 0.000 0.696 102 G HN 0.210 nan 8.290 nan 0.000 0.478 103 F N 0.303 119.809 119.950 -0.740 0.000 2.410 103 F HA 0.887 5.413 4.527 -0.001 0.000 0.324 103 F C -0.465 174.599 175.800 -1.227 0.000 1.093 103 F CA -2.750 54.606 58.000 -1.073 0.000 1.028 103 F CB 0.516 39.255 39.000 -0.436 0.000 1.309 103 F HN -0.096 nan 8.300 nan 0.000 0.499 104 F N 0.779 120.769 119.950 0.067 0.000 2.430 104 F HA 0.287 4.813 4.527 -0.001 0.000 0.362 104 F C 0.276 176.142 175.800 0.109 0.000 1.103 104 F CA -1.418 56.491 58.000 -0.152 0.000 1.045 104 F CB 0.768 39.435 39.000 -0.555 0.000 1.276 104 F HN 0.503 nan 8.300 nan 0.000 0.444 105 D N 0.164 120.629 120.400 0.109 0.000 2.323 105 D HA -0.058 4.581 4.640 -0.001 0.000 0.209 105 D C -0.346 175.794 176.300 -0.266 0.000 0.973 105 D CA 0.737 54.737 54.000 0.001 0.000 0.874 105 D CB -0.152 40.606 40.800 -0.071 0.000 0.930 105 D HN 0.319 nan 8.370 nan 0.000 0.521 106 Y N -0.876 119.512 120.300 0.146 0.000 2.373 106 Y HA 0.434 4.984 4.550 -0.001 0.000 0.336 106 Y C -0.917 175.001 175.900 0.031 0.000 0.979 106 Y CA -1.243 56.944 58.100 0.144 0.000 1.080 106 Y CB 1.255 39.745 38.460 0.049 0.000 1.190 106 Y HN -0.223 nan 8.280 nan 0.000 0.446 107 W N 0.977 122.349 121.300 0.120 0.000 2.820 107 W HA 0.756 5.415 4.660 -0.001 0.000 0.350 107 W C 0.244 176.799 176.519 0.060 0.000 1.116 107 W CA -1.276 56.091 57.345 0.036 0.000 1.146 107 W CB 1.458 30.879 29.460 -0.066 0.000 1.433 107 W HN 0.672 nan 8.180 nan 0.000 0.561 108 G N 0.794 109.783 108.800 0.314 0.000 2.437 108 G HA2 0.298 4.258 3.960 -0.001 0.000 0.319 108 G HA3 0.298 4.258 3.960 -0.001 0.000 0.319 108 G C 0.532 175.647 174.900 0.359 0.000 1.158 108 G CA -0.491 44.751 45.100 0.236 0.000 0.899 108 G HN 0.504 nan 8.290 nan 0.000 0.502 109 Q N 0.432 120.388 119.800 0.260 0.000 2.439 109 Q HA 0.152 4.491 4.340 -0.001 0.000 0.211 109 Q C 0.858 177.069 176.000 0.351 0.000 0.978 109 Q CA 1.062 57.026 55.803 0.269 0.000 0.897 109 Q CB -0.475 28.358 28.738 0.159 0.000 0.956 109 Q HN 1.830 nan 8.270 nan 0.000 0.483 110 G N -0.177 108.802 108.800 0.298 0.000 2.675 110 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.686 110 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.686 110 G C -0.987 173.920 174.900 0.012 0.000 1.215 110 G CA -0.249 44.859 45.100 0.013 0.000 0.777 110 G HN 0.196 nan 8.290 nan 0.000 0.638 111 T N 2.062 116.620 114.554 0.007 0.000 2.847 111 T HA 0.634 4.984 4.350 -0.001 0.000 0.291 111 T C 0.415 175.154 174.700 0.065 0.000 0.998 111 T CA -0.002 62.141 62.100 0.071 0.000 0.967 111 T CB 1.277 70.231 68.868 0.143 0.000 0.954 111 T HN 0.800 nan 8.240 nan 0.000 0.441 112 T N 4.104 118.683 114.554 0.042 0.000 2.832 112 T HA 0.425 4.775 4.350 -0.001 0.000 0.296 112 T C -0.312 174.448 174.700 0.101 0.000 0.968 112 T CA -0.400 61.731 62.100 0.053 0.000 1.107 112 T CB 0.385 69.270 68.868 0.028 0.000 0.916 112 T HN 0.301 nan 8.240 nan 0.000 0.517 113 L N 4.152 125.469 121.223 0.157 0.000 2.319 113 L HA 0.489 4.828 4.340 -0.001 0.000 0.281 113 L C -0.347 176.615 176.870 0.154 0.000 1.005 113 L CA -0.072 54.863 54.840 0.159 0.000 0.828 113 L CB 1.502 43.688 42.059 0.213 0.000 1.227 113 L HN 0.569 nan 8.230 nan 0.000 0.415 114 T N 4.589 119.227 114.554 0.141 0.000 2.772 114 T HA 0.389 4.738 4.350 -0.001 0.000 0.288 114 T C -0.306 174.492 174.700 0.163 0.000 0.994 114 T CA -0.363 61.839 62.100 0.171 0.000 0.951 114 T CB 1.206 70.211 68.868 0.228 0.000 0.933 114 T HN 0.292 nan 8.240 nan 0.000 0.447 115 V N 4.006 123.995 119.914 0.125 0.000 2.338 115 V HA 0.457 4.577 4.120 -0.001 0.000 0.255 115 V C 0.490 176.624 176.094 0.067 0.000 1.082 115 V CA 0.005 62.356 62.300 0.086 0.000 0.951 115 V CB 0.222 32.082 31.823 0.060 0.000 1.102 115 V HN 0.917 nan 8.190 nan 0.000 0.489 116 S N 3.081 118.824 115.700 0.072 0.000 2.697 116 S HA 0.629 5.098 4.470 -0.001 0.000 0.289 116 S C 0.659 175.217 174.600 -0.070 0.000 1.149 116 S CA 0.136 58.322 58.200 -0.022 0.000 0.850 116 S CB 2.338 65.517 63.200 -0.035 0.000 1.151 116 S HN 0.735 nan 8.310 nan 0.000 0.491 117 S N 0.505 116.103 115.700 -0.171 0.000 2.666 117 S HA 0.545 5.015 4.470 -0.001 0.000 0.239 117 S C 0.610 175.072 174.600 -0.230 0.000 1.031 117 S CA 0.133 58.248 58.200 -0.141 0.000 1.015 117 S CB 0.031 63.164 63.200 -0.111 0.000 0.981 117 S HN 1.009 nan 8.310 nan 0.000 0.547 118 A N 2.200 124.734 122.820 -0.476 0.000 2.429 118 A HA 0.535 4.855 4.320 -0.001 0.000 0.242 118 A C 0.237 177.598 177.584 -0.372 0.000 1.088 118 A CA -0.062 51.572 52.037 -0.671 0.000 0.784 118 A CB 0.268 18.299 19.000 -1.616 0.000 1.038 118 A HN 0.514 nan 8.150 nan 0.000 0.501 119 K N -0.354 119.948 120.400 -0.164 0.000 2.295 119 K HA 0.479 4.798 4.320 -0.001 0.000 0.239 119 K C -0.735 176.029 176.600 0.274 0.000 0.991 119 K CA -0.676 55.657 56.287 0.077 0.000 0.845 119 K CB 1.485 34.008 32.500 0.038 0.000 1.197 119 K HN 0.586 nan 8.250 nan 0.000 0.441 120 T N 2.231 116.956 114.554 0.284 0.000 2.793 120 T HA 0.066 4.415 4.350 -0.001 0.000 0.289 120 T C -0.395 174.466 174.700 0.269 0.000 0.956 120 T CA 0.385 62.673 62.100 0.314 0.000 1.177 120 T CB -0.093 68.884 68.868 0.183 0.000 0.897 120 T HN 0.392 nan 8.240 nan 0.000 0.533 121 T N 3.107 117.871 114.554 0.350 0.000 2.841 121 T HA 0.614 4.964 4.350 -0.001 0.000 0.285 121 T C 0.333 175.210 174.700 0.296 0.000 0.991 121 T CA -0.717 61.537 62.100 0.257 0.000 0.966 121 T CB 1.501 70.486 68.868 0.194 0.000 0.962 121 T HN 0.733 nan 8.240 nan 0.000 0.438 122 A N 5.154 128.108 122.820 0.223 0.000 2.466 122 A HA 0.580 4.899 4.320 -0.001 0.000 0.238 122 A C -2.077 175.571 177.584 0.107 0.000 1.074 122 A CA -0.897 51.266 52.037 0.210 0.000 0.774 122 A CB -0.290 18.790 19.000 0.132 0.000 1.015 122 A HN 0.559 nan 8.150 nan 0.000 0.498 123 P HA 0.349 nan 4.420 nan 0.000 0.281 123 P C -0.766 176.486 177.300 -0.079 0.000 1.264 123 P CA -0.447 62.635 63.100 -0.030 0.000 0.824 123 P CB 1.468 33.031 31.700 -0.227 0.000 1.092 124 S N 0.114 115.724 115.700 -0.150 0.000 2.449 124 S HA 0.379 4.848 4.470 -0.001 0.000 0.310 124 S C -0.245 174.027 174.600 -0.547 0.000 1.096 124 S CA -0.580 57.428 58.200 -0.321 0.000 1.095 124 S CB 0.788 63.768 63.200 -0.366 0.000 1.007 124 S HN 0.177 nan 8.310 nan 0.000 0.474 125 V N 5.086 124.741 119.914 -0.433 0.000 2.347 125 V HA 0.417 4.536 4.120 -0.001 0.000 0.280 125 V C -1.309 174.650 176.094 -0.225 0.000 1.021 125 V CA -0.570 61.530 62.300 -0.333 0.000 0.847 125 V CB 0.388 32.108 31.823 -0.171 0.000 0.990 125 V HN 0.742 nan 8.190 nan 0.000 0.444 126 Y N 6.432 126.743 120.300 0.019 0.000 2.352 126 Y HA 0.557 5.107 4.550 -0.001 0.000 0.339 126 Y C -2.054 173.871 175.900 0.042 0.000 0.992 126 Y CA -3.546 54.573 58.100 0.031 0.000 1.100 126 Y CB 1.569 40.050 38.460 0.035 0.000 1.192 126 Y HN 0.418 nan 8.280 nan 0.000 0.458 127 P HA 0.302 nan 4.420 nan 0.000 0.277 127 P C -0.971 176.418 177.300 0.148 0.000 1.240 127 P CA -0.253 62.946 63.100 0.165 0.000 0.798 127 P CB 1.702 33.492 31.700 0.150 0.000 0.979 128 L N 1.765 123.068 121.223 0.132 0.000 2.388 128 L HA 0.610 4.950 4.340 -0.001 0.000 0.267 128 L C 0.082 176.969 176.870 0.028 0.000 0.995 128 L CA -0.575 54.315 54.840 0.084 0.000 0.864 128 L CB 1.415 43.526 42.059 0.086 0.000 1.216 128 L HN 0.408 nan 8.230 nan 0.000 0.430 129 A N 4.098 126.945 122.820 0.045 0.000 2.374 129 A HA 0.959 5.279 4.320 -0.001 0.000 0.317 129 A C -2.517 175.103 177.584 0.059 0.000 1.094 129 A CA -1.391 50.669 52.037 0.039 0.000 0.765 129 A CB 0.969 20.078 19.000 0.181 0.000 1.268 129 A HN 0.424 nan 8.150 nan 0.000 0.438 130 P HA 0.335 nan 4.420 nan 0.000 0.271 130 P C 0.403 177.765 177.300 0.103 0.000 1.244 130 P CA -0.314 62.833 63.100 0.078 0.000 0.793 130 P CB 0.385 32.147 31.700 0.104 0.000 0.984 131 V N -1.198 118.759 119.914 0.072 0.000 3.700 131 V HA 0.192 4.312 4.120 -0.001 0.000 0.277 131 V C 1.426 177.558 176.094 0.065 0.000 1.067 131 V CA 0.067 62.404 62.300 0.062 0.000 0.897 131 V CB 0.101 31.948 31.823 0.039 0.000 1.231 131 V HN 0.739 nan 8.190 nan 0.000 0.425 132 C N 0.501 119.828 119.300 0.046 0.000 2.489 132 C HA 0.183 4.642 4.460 -0.001 0.000 0.279 132 C C 2.844 177.856 174.990 0.036 0.000 1.266 132 C CA 1.286 60.327 59.018 0.039 0.000 1.707 132 C CB -1.649 26.107 27.740 0.026 0.000 2.059 132 C HN 1.099 nan 8.230 nan 0.000 0.481 133 G N -0.214 108.605 108.800 0.030 0.000 2.470 133 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.220 133 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.220 133 G C 0.294 175.213 174.900 0.032 0.000 1.121 133 G CA 0.666 45.781 45.100 0.026 0.000 0.766 133 G HN 0.632 nan 8.290 nan 0.000 0.553 134 D N 1.113 121.538 120.400 0.043 0.000 2.428 134 D HA 0.406 5.045 4.640 -0.001 0.000 0.221 134 D C -0.091 176.254 176.300 0.076 0.000 1.123 134 D CA 0.384 54.415 54.000 0.050 0.000 0.869 134 D CB 0.883 41.711 40.800 0.047 0.000 1.032 134 D HN 0.186 nan 8.370 nan 0.000 0.506 135 T N -1.431 113.164 114.554 0.069 0.000 3.897 135 T HA -0.003 4.346 4.350 -0.001 0.000 0.154 135 T C 0.249 174.983 174.700 0.057 0.000 0.495 135 T CA -0.494 61.657 62.100 0.085 0.000 0.906 135 T CB -0.643 68.281 68.868 0.093 0.000 1.366 135 T HN 0.340 nan 8.240 nan 0.000 0.523 136 T N -0.425 114.158 114.554 0.048 0.000 3.236 136 T HA 0.477 4.827 4.350 -0.001 0.000 0.265 136 T C 1.389 176.108 174.700 0.031 0.000 0.912 136 T CA 1.189 63.310 62.100 0.034 0.000 0.946 136 T CB -0.123 68.760 68.868 0.026 0.000 1.241 136 T HN 0.900 nan 8.240 nan 0.000 0.513 137 G N 0.680 109.498 108.800 0.031 0.000 2.661 137 G HA2 0.279 4.239 3.960 -0.001 0.000 0.272 137 G HA3 0.279 4.239 3.960 -0.001 0.000 0.272 137 G C 1.068 175.984 174.900 0.027 0.000 1.296 137 G CA 0.405 45.520 45.100 0.024 0.000 0.998 137 G HN 0.335 nan 8.290 nan 0.000 0.553 138 S N -1.564 114.148 115.700 0.020 0.000 2.425 138 S HA 0.136 4.606 4.470 -0.001 0.000 0.225 138 S C 1.168 175.781 174.600 0.021 0.000 1.024 138 S CA 0.914 59.126 58.200 0.019 0.000 0.951 138 S CB -0.076 63.131 63.200 0.013 0.000 0.796 138 S HN 0.438 nan 8.310 nan 0.000 0.498 139 S N 0.384 116.093 115.700 0.014 0.000 2.500 139 S HA 0.658 5.128 4.470 -0.001 0.000 0.301 139 S C -0.967 173.633 174.600 0.001 0.000 1.092 139 S CA -0.558 57.645 58.200 0.004 0.000 1.030 139 S CB 1.918 65.111 63.200 -0.013 0.000 1.031 139 S HN 0.265 nan 8.310 nan 0.000 0.483 140 V N 3.003 122.913 119.914 -0.005 0.000 2.850 140 V HA 0.768 4.887 4.120 -0.001 0.000 0.315 140 V C -0.616 175.404 176.094 -0.124 0.000 1.064 140 V CA -0.064 62.219 62.300 -0.028 0.000 0.979 140 V CB 2.164 34.012 31.823 0.043 0.000 1.039 140 V HN 0.893 nan 8.190 nan 0.000 0.452 141 T N 6.416 120.878 114.554 -0.154 0.000 2.841 141 T HA 0.668 5.017 4.350 -0.001 0.000 0.285 141 T C -1.067 173.466 174.700 -0.278 0.000 0.991 141 T CA -0.229 61.751 62.100 -0.201 0.000 0.966 141 T CB 1.187 69.992 68.868 -0.106 0.000 0.962 141 T HN 0.401 nan 8.240 nan 0.000 0.438 142 L N 2.103 123.093 121.223 -0.388 0.000 2.303 142 L HA 0.966 5.305 4.340 -0.001 0.000 0.266 142 L C 0.724 177.456 176.870 -0.230 0.000 1.011 142 L CA -0.256 54.352 54.840 -0.387 0.000 0.818 142 L CB 1.777 43.481 42.059 -0.591 0.000 1.326 142 L HN 0.857 nan 8.230 nan 0.000 0.435 143 G N -1.112 107.686 108.800 -0.004 0.000 2.788 143 G HA2 0.620 4.579 3.960 -0.001 0.000 0.293 143 G HA3 0.620 4.579 3.960 -0.001 0.000 0.293 143 G C -2.032 173.095 174.900 0.377 0.000 1.392 143 G CA -0.384 44.840 45.100 0.206 0.000 0.810 143 G HN 0.602 nan 8.290 nan 0.000 0.508 144 C N -0.356 119.147 119.300 0.339 0.000 2.642 144 C HA 0.585 5.044 4.460 -0.001 0.000 0.344 144 C C -0.947 174.127 174.990 0.140 0.000 1.110 144 C CA -0.585 58.553 59.018 0.200 0.000 1.298 144 C CB 0.663 28.442 27.740 0.064 0.000 1.827 144 C HN 0.738 nan 8.230 nan 0.000 0.467 145 L N 6.016 127.315 121.223 0.125 0.000 2.283 145 L HA 0.623 4.962 4.340 -0.001 0.000 0.281 145 L C -0.531 176.352 176.870 0.023 0.000 1.033 145 L CA 0.170 55.082 54.840 0.119 0.000 0.848 145 L CB 0.980 43.163 42.059 0.206 0.000 1.226 145 L HN 0.488 nan 8.230 nan 0.000 0.429 146 V N 5.725 125.646 119.914 0.011 0.000 2.353 146 V HA 0.410 4.530 4.120 -0.001 0.000 0.264 146 V C 0.183 176.326 176.094 0.082 0.000 1.049 146 V CA -0.459 61.811 62.300 -0.051 0.000 0.896 146 V CB 0.728 32.492 31.823 -0.099 0.000 1.025 146 V HN 0.740 nan 8.190 nan 0.000 0.475 147 K N 3.262 123.658 120.400 -0.007 0.000 2.385 147 K HA 0.666 4.985 4.320 -0.001 0.000 0.248 147 K C 0.667 177.321 176.600 0.091 0.000 0.955 147 K CA 0.038 56.378 56.287 0.088 0.000 0.816 147 K CB 1.925 34.478 32.500 0.089 0.000 1.250 147 K HN 0.794 nan 8.250 nan 0.000 0.434 148 G N 2.111 110.958 108.800 0.080 0.000 2.176 148 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.252 148 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.252 148 G C -0.694 174.261 174.900 0.093 0.000 1.024 148 G CA 0.991 46.120 45.100 0.049 0.000 0.755 148 G HN 0.627 nan 8.290 nan 0.000 0.507 149 Y N -2.082 118.237 120.300 0.030 0.000 2.568 149 Y HA 0.889 5.438 4.550 -0.001 0.000 0.327 149 Y C -0.413 175.630 175.900 0.238 0.000 1.163 149 Y CA -3.138 54.957 58.100 -0.009 0.000 1.219 149 Y CB 1.409 39.670 38.460 -0.330 0.000 1.308 149 Y HN 0.486 nan 8.280 nan 0.000 0.503 150 F N 2.525 122.581 119.950 0.177 0.000 2.669 150 F HA 0.538 5.065 4.527 -0.001 0.000 0.315 150 F C -3.063 172.977 175.800 0.400 0.000 1.109 150 F CA -1.751 56.409 58.000 0.267 0.000 1.028 150 F CB 2.095 41.167 39.000 0.120 0.000 1.287 150 F HN 0.486 nan 8.300 nan 0.000 0.452 151 P HA 0.286 nan 4.420 nan 0.000 0.325 151 P C -0.988 176.257 177.300 -0.092 0.000 1.298 151 P CA -0.238 62.411 63.100 -0.753 0.000 0.771 151 P CB 1.389 32.575 31.700 -0.858 0.000 1.389 152 E N -0.003 120.019 120.200 -0.297 0.000 2.371 152 E HA 0.297 4.646 4.350 -0.001 0.000 0.257 152 E C -1.704 174.861 176.600 -0.058 0.000 1.134 152 E CA -1.028 55.258 56.400 -0.190 0.000 0.919 152 E CB -0.094 29.354 29.700 -0.420 0.000 1.025 152 E HN 0.446 nan 8.360 nan 0.000 0.438 153 P HA 0.296 nan 4.420 nan 0.000 0.287 153 P C -1.065 176.225 177.300 -0.017 0.000 1.292 153 P CA -0.649 62.431 63.100 -0.033 0.000 0.879 153 P CB 1.374 33.044 31.700 -0.050 0.000 1.214 154 V N -2.272 117.565 119.914 -0.128 0.000 2.340 154 V HA 0.427 4.547 4.120 -0.001 0.000 0.277 154 V C 0.503 176.499 176.094 -0.164 0.000 1.017 154 V CA -0.562 61.596 62.300 -0.236 0.000 0.820 154 V CB -0.102 31.325 31.823 -0.660 0.000 1.028 154 V HN 0.774 nan 8.190 nan 0.000 0.436 155 T N 2.769 117.257 114.554 -0.110 0.000 2.734 155 T HA 0.609 4.958 4.350 -0.001 0.000 0.314 155 T C -0.375 174.253 174.700 -0.121 0.000 1.057 155 T CA -0.224 61.822 62.100 -0.090 0.000 1.047 155 T CB 1.626 70.453 68.868 -0.069 0.000 0.991 155 T HN 1.066 nan 8.240 nan 0.000 0.540 156 L N 1.163 122.321 121.223 -0.110 0.000 2.549 156 L HA 0.615 4.954 4.340 -0.001 0.000 0.259 156 L C -0.658 176.116 176.870 -0.160 0.000 0.934 156 L CA -0.413 54.327 54.840 -0.168 0.000 0.865 156 L CB 2.121 44.084 42.059 -0.159 0.000 1.352 156 L HN 1.287 nan 8.230 nan 0.000 0.410 157 T N -1.010 113.390 114.554 -0.257 0.000 2.812 157 T HA 0.644 4.994 4.350 -0.001 0.000 0.294 157 T C -1.700 172.779 174.700 -0.367 0.000 1.159 157 T CA -0.610 61.386 62.100 -0.173 0.000 1.008 157 T CB 1.467 70.295 68.868 -0.067 0.000 1.289 157 T HN 0.510 nan 8.240 nan 0.000 0.514 158 W N 0.773 122.062 121.300 -0.019 0.000 2.656 158 W HA 0.591 5.250 4.660 -0.001 0.000 0.327 158 W C -0.056 176.459 176.519 -0.008 0.000 1.041 158 W CA -0.366 56.970 57.345 -0.015 0.000 1.229 158 W CB 1.020 30.466 29.460 -0.024 0.000 1.397 158 W HN 0.825 nan 8.180 nan 0.000 0.479 159 N N 2.012 120.833 118.700 0.201 0.000 2.705 159 N HA -0.241 4.499 4.740 -0.001 0.000 0.255 159 N C 0.266 175.820 175.510 0.074 0.000 1.008 159 N CA 1.643 54.770 53.050 0.129 0.000 0.742 159 N CB -1.564 37.009 38.487 0.144 0.000 0.906 159 N HN 0.569 nan 8.380 nan 0.000 0.541 160 S N -2.851 112.869 115.700 0.033 0.000 3.445 160 S HA -0.193 4.277 4.470 -0.001 0.000 0.319 160 S C 1.362 175.975 174.600 0.021 0.000 1.209 160 S CA 1.943 60.150 58.200 0.011 0.000 0.934 160 S CB -1.512 61.695 63.200 0.013 0.000 0.999 160 S HN 1.659 nan 8.310 nan 0.000 0.582 161 G N -0.277 108.550 108.800 0.045 0.000 2.176 161 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.232 161 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.232 161 G C 0.531 175.462 174.900 0.052 0.000 0.986 161 G CA 0.565 45.694 45.100 0.048 0.000 0.643 161 G HN 1.716 nan 8.290 nan 0.000 0.522 162 S N -0.959 114.776 115.700 0.057 0.000 2.660 162 S HA 0.630 5.099 4.470 -0.001 0.000 0.227 162 S C 0.294 174.925 174.600 0.052 0.000 0.948 162 S CA 0.383 58.610 58.200 0.046 0.000 0.948 162 S CB 0.568 63.793 63.200 0.040 0.000 0.779 162 S HN 1.006 nan 8.310 nan 0.000 0.487 163 L N 2.165 123.433 121.223 0.076 0.000 2.490 163 L HA 0.499 4.838 4.340 -0.001 0.000 0.256 163 L C 0.573 177.480 176.870 0.061 0.000 1.089 163 L CA 0.152 55.029 54.840 0.063 0.000 0.916 163 L CB 1.285 43.408 42.059 0.107 0.000 1.188 163 L HN 0.260 nan 8.230 nan 0.000 0.476 164 S N -0.908 114.802 115.700 0.016 0.000 2.539 164 S HA 0.264 4.733 4.470 -0.001 0.000 0.226 164 S C 0.733 175.302 174.600 -0.052 0.000 1.054 164 S CA -0.153 58.049 58.200 0.003 0.000 0.910 164 S CB 0.148 63.352 63.200 0.007 0.000 0.818 164 S HN 0.432 nan 8.310 nan 0.000 0.490 165 S N 1.466 117.126 115.700 -0.067 0.000 2.548 165 S HA 0.539 5.009 4.470 -0.001 0.000 0.277 165 S C 1.124 175.631 174.600 -0.155 0.000 1.315 165 S CA 0.250 58.391 58.200 -0.098 0.000 1.050 165 S CB 0.665 63.822 63.200 -0.071 0.000 0.918 165 S HN 1.162 nan 8.310 nan 0.000 0.497 166 G N 1.538 110.213 108.800 -0.210 0.000 2.143 166 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.248 166 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.248 166 G C -0.076 174.600 174.900 -0.375 0.000 0.991 166 G CA -0.045 44.889 45.100 -0.278 0.000 0.689 166 G HN 0.685 nan 8.290 nan 0.000 0.522 167 V N 1.868 121.564 119.914 -0.363 0.000 2.394 167 V HA 0.583 4.702 4.120 -0.001 0.000 0.282 167 V C -0.073 175.816 176.094 -0.341 0.000 1.031 167 V CA -0.849 61.285 62.300 -0.277 0.000 0.881 167 V CB 1.575 33.355 31.823 -0.072 0.000 0.982 167 V HN 0.345 nan 8.190 nan 0.000 0.451 168 H N 2.312 121.362 119.070 -0.034 0.000 2.860 168 H HA 0.402 4.958 4.556 -0.001 0.000 0.312 168 H C -0.454 174.801 175.328 -0.122 0.000 0.995 168 H CA -0.390 55.553 56.048 -0.175 0.000 1.311 168 H CB 1.866 31.494 29.762 -0.224 0.000 1.478 168 H HN 0.537 nan 8.280 nan 0.000 0.508 169 T N 5.340 119.871 114.554 -0.038 0.000 2.770 169 T HA 0.285 4.634 4.350 -0.001 0.000 0.297 169 T C 0.206 174.864 174.700 -0.070 0.000 0.997 169 T CA -0.511 61.636 62.100 0.078 0.000 0.949 169 T CB -0.118 68.805 68.868 0.093 0.000 0.941 169 T HN 0.146 nan 8.240 nan 0.000 0.457 170 F N 3.689 123.700 119.950 0.102 0.000 2.389 170 F HA 0.395 4.922 4.527 -0.001 0.000 0.337 170 F C -1.644 174.197 175.800 0.068 0.000 1.112 170 F CA -2.539 55.505 58.000 0.073 0.000 1.192 170 F CB -0.267 38.772 39.000 0.064 0.000 1.185 170 F HN 0.327 nan 8.300 nan 0.000 0.552 171 P HA 0.141 nan 4.420 nan 0.000 0.267 171 P C -0.834 176.567 177.300 0.168 0.000 1.200 171 P CA -0.194 62.990 63.100 0.140 0.000 0.772 171 P CB 0.462 32.228 31.700 0.109 0.000 0.855 172 A N 2.188 125.090 122.820 0.138 0.000 2.386 172 A HA 0.496 4.815 4.320 -0.001 0.000 0.248 172 A C -0.022 177.696 177.584 0.224 0.000 1.082 172 A CA -0.120 52.026 52.037 0.182 0.000 0.789 172 A CB -0.047 19.009 19.000 0.093 0.000 1.025 172 A HN 0.460 nan 8.150 nan 0.000 0.490 173 V N 0.299 120.365 119.914 0.253 0.000 2.789 173 V HA 0.664 4.784 4.120 -0.001 0.000 0.311 173 V C -0.628 175.541 176.094 0.124 0.000 1.073 173 V CA -1.066 61.347 62.300 0.188 0.000 0.921 173 V CB 1.413 33.300 31.823 0.107 0.000 1.009 173 V HN 0.780 nan 8.190 nan 0.000 0.426 174 L N 3.581 124.808 121.223 0.006 0.000 2.369 174 L HA 0.427 4.766 4.340 -0.001 0.000 0.279 174 L C 0.400 177.193 176.870 -0.128 0.000 1.108 174 L CA 0.736 55.448 54.840 -0.214 0.000 0.852 174 L CB 0.772 42.692 42.059 -0.232 0.000 1.169 174 L HN 0.991 nan 8.230 nan 0.000 0.452 175 Q N 3.518 123.231 119.800 -0.146 0.000 2.644 175 Q HA 0.276 4.615 4.340 -0.001 0.000 0.245 175 Q C -0.451 175.485 176.000 -0.107 0.000 1.064 175 Q CA -0.192 55.558 55.803 -0.088 0.000 0.860 175 Q CB 0.387 29.095 28.738 -0.050 0.000 1.145 175 Q HN 0.798 nan 8.270 nan 0.000 0.515 176 S N 3.736 119.372 115.700 -0.108 0.000 3.791 176 S HA -0.146 4.324 4.470 -0.001 0.000 0.393 176 S C -0.181 174.326 174.600 -0.155 0.000 0.936 176 S CA 0.942 59.077 58.200 -0.108 0.000 1.234 176 S CB -1.128 62.025 63.200 -0.077 0.000 0.891 176 S HN 1.045 nan 8.310 nan 0.000 0.519 177 D N -1.600 118.674 120.400 -0.210 0.000 2.946 177 D HA -0.193 4.447 4.640 -0.001 0.000 0.202 177 D C -0.105 175.975 176.300 -0.367 0.000 1.068 177 D CA 1.553 55.369 54.000 -0.308 0.000 1.011 177 D CB -0.821 39.804 40.800 -0.292 0.000 1.105 177 D HN 0.603 nan 8.370 nan 0.000 0.425 178 L N 0.435 121.486 121.223 -0.287 0.000 2.408 178 L HA 0.400 4.739 4.340 -0.001 0.000 0.268 178 L C -0.206 176.478 176.870 -0.310 0.000 0.986 178 L CA -0.954 53.746 54.840 -0.234 0.000 0.820 178 L CB 1.512 43.495 42.059 -0.126 0.000 1.303 178 L HN -0.209 nan 8.230 nan 0.000 0.411 179 Y N 0.851 120.953 120.300 -0.330 0.000 2.336 179 Y HA 0.343 4.893 4.550 -0.001 0.000 0.331 179 Y C 0.623 176.256 175.900 -0.444 0.000 1.211 179 Y CA 0.100 57.891 58.100 -0.516 0.000 1.346 179 Y CB 1.355 39.207 38.460 -1.014 0.000 1.271 179 Y HN 0.390 nan 8.280 nan 0.000 0.538 180 T N 4.877 119.458 114.554 0.045 0.000 2.886 180 T HA 0.656 5.005 4.350 -0.001 0.000 0.292 180 T C -1.336 173.499 174.700 0.225 0.000 1.012 180 T CA -0.743 61.443 62.100 0.143 0.000 0.982 180 T CB 1.241 70.160 68.868 0.086 0.000 1.018 180 T HN 0.587 nan 8.240 nan 0.000 0.451 181 L N 1.985 123.362 121.223 0.258 0.000 2.469 181 L HA 0.888 5.227 4.340 -0.001 0.000 0.256 181 L C -1.239 175.731 176.870 0.166 0.000 1.006 181 L CA -0.505 54.469 54.840 0.224 0.000 0.832 181 L CB 2.137 44.349 42.059 0.257 0.000 1.421 181 L HN 0.828 nan 8.230 nan 0.000 0.410 182 S N 1.139 116.955 115.700 0.193 0.000 2.588 182 S HA 0.813 5.282 4.470 -0.001 0.000 0.275 182 S C -1.066 173.750 174.600 0.360 0.000 1.130 182 S CA -0.596 57.719 58.200 0.192 0.000 0.855 182 S CB 1.764 65.004 63.200 0.067 0.000 1.116 182 S HN 0.814 nan 8.310 nan 0.000 0.472 183 S N 0.736 116.656 115.700 0.367 0.000 2.540 183 S HA 0.806 5.275 4.470 -0.001 0.000 0.275 183 S C -1.026 173.893 174.600 0.531 0.000 1.123 183 S CA -0.323 58.179 58.200 0.503 0.000 0.907 183 S CB 1.320 64.795 63.200 0.457 0.000 1.081 183 S HN 1.577 nan 8.310 nan 0.000 0.476 184 S N 2.340 118.306 115.700 0.443 0.000 2.542 184 S HA 0.857 5.326 4.470 -0.001 0.000 0.293 184 S C -0.950 173.557 174.600 -0.155 0.000 1.089 184 S CA -0.756 57.543 58.200 0.164 0.000 0.961 184 S CB 1.504 64.834 63.200 0.217 0.000 1.062 184 S HN 1.200 nan 8.310 nan 0.000 0.483 185 V N 1.485 121.070 119.914 -0.548 0.000 2.789 185 V HA 0.784 4.904 4.120 -0.001 0.000 0.311 185 V C -1.155 174.649 176.094 -0.484 0.000 1.073 185 V CA -0.099 61.762 62.300 -0.731 0.000 0.921 185 V CB 2.256 33.171 31.823 -1.514 0.000 1.009 185 V HN 1.128 nan 8.190 nan 0.000 0.426 186 T N 6.043 120.395 114.554 -0.338 0.000 2.812 186 T HA 0.697 5.047 4.350 -0.001 0.000 0.282 186 T C -0.422 174.162 174.700 -0.194 0.000 0.990 186 T CA -0.199 61.764 62.100 -0.229 0.000 0.960 186 T CB 1.328 70.115 68.868 -0.134 0.000 0.948 186 T HN 1.126 nan 8.240 nan 0.000 0.438 187 V N 0.431 120.248 119.914 -0.162 0.000 3.145 187 V HA 0.911 5.030 4.120 -0.001 0.000 0.311 187 V C 0.134 176.207 176.094 -0.034 0.000 1.238 187 V CA -1.046 61.199 62.300 -0.092 0.000 1.066 187 V CB 1.544 33.322 31.823 -0.075 0.000 1.144 187 V HN 0.783 nan 8.190 nan 0.000 0.465 188 T N -0.450 114.106 114.554 0.005 0.000 2.882 188 T HA 0.327 4.676 4.350 -0.001 0.000 0.287 188 T C 1.179 175.922 174.700 0.072 0.000 0.992 188 T CA 0.553 62.669 62.100 0.027 0.000 1.076 188 T CB 1.101 69.981 68.868 0.021 0.000 0.961 188 T HN 0.912 nan 8.240 nan 0.000 0.490 189 S N 2.838 118.583 115.700 0.076 0.000 2.389 189 S HA -0.211 4.259 4.470 -0.001 0.000 0.231 189 S C 2.378 177.038 174.600 0.099 0.000 1.052 189 S CA 2.060 60.326 58.200 0.109 0.000 1.053 189 S CB -0.727 62.518 63.200 0.076 0.000 0.886 189 S HN 0.998 nan 8.310 nan 0.000 0.456 190 S N 1.747 117.485 115.700 0.063 0.000 2.382 190 S HA -0.163 4.306 4.470 -0.001 0.000 0.228 190 S C 1.987 176.621 174.600 0.056 0.000 1.027 190 S CA 1.683 59.910 58.200 0.044 0.000 0.991 190 S CB -1.272 61.946 63.200 0.030 0.000 0.823 190 S HN 0.729 nan 8.310 nan 0.000 0.469 191 T N -4.121 110.484 114.554 0.084 0.000 3.085 191 T HA 0.095 4.445 4.350 -0.001 0.000 0.263 191 T C -0.038 174.774 174.700 0.187 0.000 1.127 191 T CA 0.041 62.204 62.100 0.105 0.000 1.103 191 T CB -0.458 68.466 68.868 0.093 0.000 0.921 191 T HN 0.617 nan 8.240 nan 0.000 0.510 192 W N 2.235 123.532 121.300 -0.004 0.000 2.883 192 W HA 0.512 5.173 4.660 0.001 0.000 0.335 192 W C -2.566 173.955 176.519 0.004 0.000 1.083 192 W CA -2.472 54.874 57.345 0.002 0.000 1.233 192 W CB 2.122 31.579 29.460 -0.005 0.000 1.412 192 W HN -0.245 nan 8.180 nan 0.000 0.490 193 P HA 0.033 nan 4.420 nan 0.000 0.256 193 P C 0.670 177.736 177.300 -0.390 0.000 1.384 193 P CA 0.473 62.880 63.100 -1.154 0.000 0.879 193 P CB 0.487 31.379 31.700 -1.346 0.000 1.403 194 S N -0.154 115.433 115.700 -0.188 0.000 2.351 194 S HA -0.128 4.342 4.470 -0.001 0.000 0.220 194 S C 1.232 175.818 174.600 -0.022 0.000 1.035 194 S CA 1.050 59.201 58.200 -0.081 0.000 1.031 194 S CB -0.491 62.689 63.200 -0.034 0.000 0.928 194 S HN 0.328 nan 8.310 nan 0.000 0.433 195 Q N 1.121 120.945 119.800 0.040 0.000 2.260 195 Q HA 0.423 4.762 4.340 -0.001 0.000 0.242 195 Q C -0.339 175.748 176.000 0.146 0.000 0.932 195 Q CA -0.103 55.751 55.803 0.085 0.000 0.891 195 Q CB 1.265 30.064 28.738 0.102 0.000 1.222 195 Q HN 0.240 nan 8.270 nan 0.000 0.453 196 S N 1.372 117.154 115.700 0.136 0.000 2.513 196 S HA 0.474 4.943 4.470 -0.001 0.000 0.276 196 S C -0.329 174.406 174.600 0.224 0.000 1.254 196 S CA -0.525 57.782 58.200 0.178 0.000 1.053 196 S CB 0.071 63.343 63.200 0.120 0.000 0.958 196 S HN 0.395 nan 8.310 nan 0.000 0.491 197 I N 4.510 125.263 120.570 0.305 0.000 2.382 197 I HA 0.341 4.511 4.170 -0.001 0.000 0.286 197 I C -0.255 176.044 176.117 0.304 0.000 1.002 197 I CA -0.345 61.122 61.300 0.278 0.000 1.135 197 I CB 2.087 40.193 38.000 0.178 0.000 1.288 197 I HN 0.482 nan 8.210 nan 0.000 0.448 198 T N 4.487 119.216 114.554 0.292 0.000 2.893 198 T HA 0.342 4.691 4.350 -0.001 0.000 0.293 198 T C -0.667 174.048 174.700 0.025 0.000 1.027 198 T CA -0.500 61.704 62.100 0.174 0.000 0.988 198 T CB 1.745 70.663 68.868 0.084 0.000 1.043 198 T HN 0.739 nan 8.240 nan 0.000 0.461 199 C N 2.749 121.866 119.300 -0.305 0.000 2.376 199 C HA 0.793 5.252 4.460 -0.001 0.000 0.335 199 C C -0.433 174.291 174.990 -0.443 0.000 1.229 199 C CA -0.918 57.597 59.018 -0.838 0.000 1.867 199 C CB -0.656 26.267 27.740 -1.363 0.000 2.319 199 C HN 0.928 nan 8.230 nan 0.000 0.515 200 N N 2.612 121.061 118.700 -0.418 0.000 2.518 200 N HA 0.530 5.269 4.740 -0.001 0.000 0.254 200 N C -1.125 174.238 175.510 -0.244 0.000 0.979 200 N CA -0.497 52.406 53.050 -0.246 0.000 0.930 200 N CB 1.821 40.211 38.487 -0.162 0.000 1.152 200 N HN 0.618 nan 8.380 nan 0.000 0.505 201 V N 1.300 121.087 119.914 -0.212 0.000 2.394 201 V HA 0.761 4.881 4.120 -0.001 0.000 0.282 201 V C 0.070 176.078 176.094 -0.144 0.000 1.031 201 V CA -0.687 61.494 62.300 -0.198 0.000 0.881 201 V CB 0.987 32.681 31.823 -0.215 0.000 0.982 201 V HN 0.768 nan 8.190 nan 0.000 0.451 202 A N 3.538 126.280 122.820 -0.130 0.000 2.342 202 A HA 0.695 5.015 4.320 -0.001 0.000 0.323 202 A C -0.492 177.063 177.584 -0.048 0.000 1.125 202 A CA -0.492 51.496 52.037 -0.081 0.000 0.785 202 A CB 0.789 19.745 19.000 -0.074 0.000 1.221 202 A HN 1.002 nan 8.150 nan 0.000 0.463 203 H N 4.006 122.990 119.070 -0.144 0.000 2.607 203 H HA 0.261 4.816 4.556 -0.001 0.000 0.248 203 H C -2.301 172.979 175.328 -0.081 0.000 1.355 203 H CA -1.824 54.137 56.048 -0.144 0.000 1.524 203 H CB 1.325 30.993 29.762 -0.157 0.000 1.563 203 H HN 0.399 nan 8.280 nan 0.000 0.509 204 P HA -0.262 nan 4.420 nan 0.000 0.219 204 P C 1.500 178.625 177.300 -0.291 0.000 1.158 204 P CA 2.495 65.480 63.100 -0.192 0.000 0.895 204 P CB 0.153 31.778 31.700 -0.125 0.000 0.792 205 A N -0.539 121.999 122.820 -0.469 0.000 2.032 205 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 205 A C 2.063 179.451 177.584 -0.328 0.000 1.165 205 A CA 2.348 54.149 52.037 -0.393 0.000 0.645 205 A CB -1.309 17.470 19.000 -0.368 0.000 0.807 205 A HN 0.395 nan 8.150 nan 0.000 0.453 206 S N -2.532 112.904 115.700 -0.440 0.000 2.593 206 S HA 0.321 4.791 4.470 -0.001 0.000 0.236 206 S C 0.483 175.036 174.600 -0.079 0.000 0.991 206 S CA 0.677 58.797 58.200 -0.133 0.000 0.963 206 S CB -0.256 62.980 63.200 0.060 0.000 0.865 206 S HN 0.694 nan 8.310 nan 0.000 0.488 207 S N 1.304 116.933 115.700 -0.119 0.000 3.614 207 S HA -0.126 4.343 4.470 -0.001 0.000 0.360 207 S C 0.073 174.650 174.600 -0.038 0.000 1.023 207 S CA 1.051 59.209 58.200 -0.069 0.000 1.114 207 S CB -2.154 61.019 63.200 -0.045 0.000 0.907 207 S HN 0.832 nan 8.310 nan 0.000 0.470 208 T N 1.559 116.094 114.554 -0.031 0.000 2.885 208 T HA 0.653 5.003 4.350 -0.001 0.000 0.285 208 T C -0.215 174.475 174.700 -0.017 0.000 1.019 208 T CA -0.784 61.315 62.100 -0.003 0.000 1.010 208 T CB 1.943 70.835 68.868 0.041 0.000 1.022 208 T HN 0.187 nan 8.240 nan 0.000 0.466 209 K N 1.542 121.926 120.400 -0.026 0.000 2.535 209 K HA 0.670 4.989 4.320 -0.001 0.000 0.250 209 K C -1.645 174.927 176.600 -0.046 0.000 0.948 209 K CA -0.739 55.523 56.287 -0.043 0.000 0.796 209 K CB 2.472 34.948 32.500 -0.041 0.000 1.216 209 K HN 0.321 nan 8.250 nan 0.000 0.432 210 V N 2.113 121.986 119.914 -0.068 0.000 2.638 210 V HA 0.336 4.456 4.120 -0.001 0.000 0.306 210 V C -1.156 174.887 176.094 -0.086 0.000 1.052 210 V CA -0.962 61.298 62.300 -0.067 0.000 0.885 210 V CB 2.148 33.926 31.823 -0.075 0.000 0.999 210 V HN 0.685 nan 8.190 nan 0.000 0.424 211 D N 3.104 123.467 120.400 -0.062 0.000 2.308 211 D HA 0.577 5.217 4.640 -0.001 0.000 0.242 211 D C -0.489 175.786 176.300 -0.042 0.000 1.059 211 D CA -0.501 53.460 54.000 -0.065 0.000 0.830 211 D CB 2.164 42.941 40.800 -0.038 0.000 1.161 211 D HN 0.436 nan 8.370 nan 0.000 0.494 212 K N 1.712 122.079 120.400 -0.054 0.000 2.535 212 K HA 0.236 4.555 4.320 -0.001 0.000 0.253 212 K C -0.706 175.919 176.600 0.041 0.000 0.953 212 K CA -0.720 55.565 56.287 -0.004 0.000 0.863 212 K CB 0.954 33.448 32.500 -0.010 0.000 1.111 212 K HN 0.125 nan 8.250 nan 0.000 0.431 213 K N 5.223 125.670 120.400 0.078 0.000 2.368 213 K HA 0.179 4.499 4.320 -0.001 0.000 0.282 213 K C -0.313 176.395 176.600 0.180 0.000 1.035 213 K CA -0.493 55.873 56.287 0.131 0.000 0.973 213 K CB 0.467 33.038 32.500 0.118 0.000 0.957 213 K HN 0.532 nan 8.250 nan 0.000 0.474 214 I N 5.757 126.478 120.570 0.251 0.000 2.308 214 I HA 0.109 4.278 4.170 -0.001 0.000 0.293 214 I C -0.148 176.238 176.117 0.449 0.000 1.078 214 I CA -0.348 61.126 61.300 0.290 0.000 1.292 214 I CB 0.557 38.680 38.000 0.206 0.000 1.423 214 I HN 0.297 nan 8.210 nan 0.000 0.493 215 V N 9.126 129.252 119.914 0.353 0.000 2.513 215 V HA 0.434 4.553 4.120 -0.001 0.000 0.299 215 V C -1.587 174.708 176.094 0.335 0.000 1.035 215 V CA -1.351 61.135 62.300 0.309 0.000 0.889 215 V CB 1.915 33.833 31.823 0.158 0.000 0.988 215 V HN 0.614 nan 8.190 nan 0.000 0.440 216 P HA 0.157 nan 4.420 nan 0.000 0.276 216 P C 0.006 177.388 177.300 0.137 0.000 1.264 216 P CA -0.176 63.047 63.100 0.206 0.000 0.815 216 P CB 0.550 32.194 31.700 -0.093 0.000 1.121 217 R N 0.000 120.568 120.500 0.114 0.000 2.786 217 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 217 R CA 0.000 56.145 56.100 0.075 0.000 0.921 217 R CB 0.000 30.328 30.300 0.047 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535