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 3k91_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N -1.848 112.730 114.554 0.040 0.000 2.985 2 T HA 0.411 4.813 4.350 0.086 0.000 0.254 2 T C 0.395 175.147 174.700 0.087 0.000 1.021 2 T CA 0.759 62.895 62.100 0.061 0.000 0.957 2 T CB -0.069 68.836 68.868 0.062 0.000 1.047 2 T HN 0.758 nan 8.240 nan 0.000 0.511 3 K N 0.363 120.809 120.400 0.076 0.000 2.469 3 K HA 0.743 5.115 4.320 0.086 0.000 0.254 3 K C -1.782 174.855 176.600 0.063 0.000 0.939 3 K CA -0.773 55.570 56.287 0.094 0.000 0.812 3 K CB 2.254 34.814 32.500 0.100 0.000 1.301 3 K HN 0.215 nan 8.250 nan 0.000 0.433 4 A N 1.906 124.781 122.820 0.092 0.000 2.479 4 A HA 0.838 5.209 4.320 0.086 0.000 0.296 4 A C -1.650 176.025 177.584 0.152 0.000 1.121 4 A CA -0.705 51.371 52.037 0.065 0.000 0.743 4 A CB 2.089 21.050 19.000 -0.066 0.000 1.323 4 A HN 0.468 nan 8.150 nan 0.000 0.415 5 V N -0.767 119.214 119.914 0.112 0.000 3.120 5 V HA 0.663 4.835 4.120 0.086 0.000 0.303 5 V C -1.506 174.650 176.094 0.104 0.000 1.238 5 V CA -0.294 62.064 62.300 0.096 0.000 1.008 5 V CB 1.771 33.594 31.823 0.000 0.000 1.064 5 V HN 1.705 nan 8.190 nan 0.000 0.434 6 C N 5.419 124.787 119.300 0.113 0.000 2.608 6 C HA 0.778 5.290 4.460 0.086 0.000 0.325 6 C C -0.863 174.155 174.990 0.047 0.000 1.147 6 C CA -0.327 58.748 59.018 0.096 0.000 1.359 6 C CB 0.954 28.805 27.740 0.187 0.000 1.912 6 C HN 0.822 nan 8.230 nan 0.000 0.466 7 V N 7.519 127.449 119.914 0.026 0.000 2.364 7 V HA 0.345 4.517 4.120 0.086 0.000 0.272 7 V C 0.141 176.246 176.094 0.019 0.000 1.036 7 V CA -0.160 62.148 62.300 0.013 0.000 0.880 7 V CB 1.059 32.884 31.823 0.003 0.000 0.991 7 V HN 0.743 nan 8.190 nan 0.000 0.460 8 L N 5.706 126.942 121.223 0.021 0.000 2.305 8 L HA 0.592 4.984 4.340 0.086 0.000 0.281 8 L C 0.064 176.936 176.870 0.003 0.000 1.085 8 L CA 0.057 54.910 54.840 0.022 0.000 0.813 8 L CB 0.869 42.949 42.059 0.035 0.000 1.157 8 L HN 0.616 nan 8.230 nan 0.000 0.436 9 K N 1.760 122.160 120.400 -0.000 0.000 2.532 9 K HA 0.782 5.154 4.320 0.086 0.000 0.265 9 K C -0.963 175.631 176.600 -0.010 0.000 0.948 9 K CA -0.537 55.745 56.287 -0.007 0.000 0.842 9 K CB 2.569 35.066 32.500 -0.006 0.000 1.392 9 K HN 0.668 nan 8.250 nan 0.000 0.436 10 G N 0.603 109.395 108.800 -0.013 0.000 2.870 10 G HA2 0.197 4.208 3.960 0.086 0.000 0.299 10 G HA3 0.197 4.208 3.960 0.086 0.000 0.299 10 G C -0.632 174.261 174.900 -0.011 0.000 1.324 10 G CA -0.439 44.652 45.100 -0.014 0.000 0.808 10 G HN 0.596 nan 8.290 nan 0.000 0.535 11 D N -0.357 120.038 120.400 -0.009 0.000 2.312 11 D HA 0.106 4.798 4.640 0.086 0.000 0.211 11 D C 1.575 177.871 176.300 -0.007 0.000 0.964 11 D CA 1.175 55.171 54.000 -0.006 0.000 0.877 11 D CB 0.258 41.056 40.800 -0.003 0.000 0.924 11 D HN 0.419 nan 8.370 nan 0.000 0.515 12 G N 0.676 109.470 108.800 -0.010 0.000 2.782 12 G HA2 0.306 4.317 3.960 0.086 0.000 0.201 12 G HA3 0.306 4.317 3.960 0.086 0.000 0.201 12 G C -1.692 173.199 174.900 -0.015 0.000 1.374 12 G CA -0.488 44.606 45.100 -0.011 0.000 1.039 12 G HN -0.068 nan 8.290 nan 0.000 0.576 13 P HA 0.157 nan 4.420 nan 0.000 0.255 13 P C 0.152 177.433 177.300 -0.031 0.000 1.248 13 P CA -0.078 63.010 63.100 -0.021 0.000 0.807 13 P CB 0.301 31.989 31.700 -0.019 0.000 1.150 14 V N 3.083 122.973 119.914 -0.040 0.000 2.479 14 V HA 0.087 4.259 4.120 0.086 0.000 0.281 14 V C 0.587 176.656 176.094 -0.040 0.000 1.031 14 V CA 0.417 62.683 62.300 -0.055 0.000 1.038 14 V CB -0.162 31.616 31.823 -0.074 0.000 0.981 14 V HN 0.305 nan 8.190 nan 0.000 0.478 15 Q N 3.982 123.758 119.800 -0.040 0.000 2.377 15 Q HA 0.837 5.229 4.340 0.086 0.000 0.279 15 Q C -0.549 175.432 176.000 -0.031 0.000 1.049 15 Q CA -0.919 54.867 55.803 -0.028 0.000 0.825 15 Q CB 2.821 31.546 28.738 -0.021 0.000 1.401 15 Q HN 0.747 nan 8.270 nan 0.000 0.404 16 G N 1.243 110.030 108.800 -0.022 0.000 2.576 16 G HA2 0.555 4.566 3.960 0.086 0.000 0.290 16 G HA3 0.555 4.566 3.960 0.086 0.000 0.290 16 G C -1.651 173.236 174.900 -0.021 0.000 1.442 16 G CA -0.624 44.460 45.100 -0.027 0.000 0.792 16 G HN 0.429 nan 8.290 nan 0.000 0.491 17 I N 1.153 121.700 120.570 -0.038 0.000 2.466 17 I HA 0.469 4.691 4.170 0.086 0.000 0.289 17 I C -0.831 175.222 176.117 -0.107 0.000 1.026 17 I CA -0.804 60.464 61.300 -0.053 0.000 1.078 17 I CB 1.565 39.533 38.000 -0.054 0.000 1.249 17 I HN 0.222 nan 8.210 nan 0.000 0.429 18 I N 5.541 126.037 120.570 -0.123 0.000 2.465 18 I HA 0.360 4.582 4.170 0.086 0.000 0.291 18 I C -0.187 175.665 176.117 -0.440 0.000 1.014 18 I CA -0.706 60.432 61.300 -0.270 0.000 1.093 18 I CB 1.798 39.715 38.000 -0.138 0.000 1.267 18 I HN 0.504 nan 8.210 nan 0.000 0.431 19 N N 5.480 123.686 118.700 -0.824 0.000 2.417 19 N HA 0.685 5.477 4.740 0.086 0.000 0.300 19 N C -1.369 173.506 175.510 -1.059 0.000 1.102 19 N CA -0.332 52.141 53.050 -0.961 0.000 0.886 19 N CB 1.610 39.087 38.487 -1.682 0.000 1.203 19 N HN 0.235 nan 8.380 nan 0.000 0.496 20 F N 0.113 119.823 119.950 -0.401 0.000 2.547 20 F HA 0.425 4.993 4.527 0.068 0.000 0.316 20 F C 0.040 175.824 175.800 -0.026 0.000 1.121 20 F CA -0.740 57.173 58.000 -0.144 0.000 0.911 20 F CB 1.954 40.914 39.000 -0.068 0.000 1.179 20 F HN 0.350 nan 8.300 nan 0.000 0.443 21 E N 2.225 122.615 120.200 0.317 0.000 2.256 21 E HA 0.354 4.755 4.350 0.086 0.000 0.268 21 E C -1.545 175.197 176.600 0.237 0.000 0.877 21 E CA -0.660 55.922 56.400 0.304 0.000 0.757 21 E CB 1.887 31.851 29.700 0.440 0.000 1.183 21 E HN 0.708 nan 8.360 nan 0.000 0.418 22 Q N 4.720 124.621 119.800 0.167 0.000 3.090 22 Q HA 0.189 4.580 4.340 0.086 0.000 0.241 22 Q C -0.088 175.968 176.000 0.093 0.000 0.958 22 Q CA -0.507 55.370 55.803 0.124 0.000 0.715 22 Q CB 0.603 29.405 28.738 0.107 0.000 1.298 22 Q HN 0.410 nan 8.270 nan 0.000 0.468 23 K N 0.839 121.291 120.400 0.087 0.000 2.209 23 K HA -0.050 4.321 4.320 0.086 0.000 0.204 23 K C -0.409 176.221 176.600 0.050 0.000 1.048 23 K CA 1.050 57.376 56.287 0.066 0.000 0.940 23 K CB 0.322 32.857 32.500 0.057 0.000 0.729 23 K HN 0.487 nan 8.250 nan 0.000 0.451 24 E N 0.162 120.392 120.200 0.049 0.000 2.176 24 E HA 0.209 4.611 4.350 0.086 0.000 0.267 24 E C -1.012 175.610 176.600 0.037 0.000 0.893 24 E CA -0.255 56.168 56.400 0.038 0.000 0.761 24 E CB 1.763 31.482 29.700 0.032 0.000 1.133 24 E HN -0.158 nan 8.360 nan 0.000 0.409 25 S N 3.786 119.503 115.700 0.028 0.000 2.563 25 S HA -0.043 4.479 4.470 0.086 0.000 0.294 25 S C 0.505 175.118 174.600 0.021 0.000 1.279 25 S CA 0.022 58.236 58.200 0.023 0.000 1.069 25 S CB -0.069 63.140 63.200 0.015 0.000 0.828 25 S HN 0.683 nan 8.310 nan 0.000 0.497 26 N N -0.387 118.326 118.700 0.022 0.000 2.900 26 N HA -0.146 4.646 4.740 0.086 0.000 0.240 26 N C 0.399 175.925 175.510 0.027 0.000 0.953 26 N CA 1.351 54.410 53.050 0.016 0.000 0.950 26 N CB -1.587 36.899 38.487 -0.001 0.000 1.102 26 N HN 0.735 nan 8.380 nan 0.000 0.593 27 G N 0.566 109.389 108.800 0.038 0.000 2.588 27 G HA2 0.522 4.534 3.960 0.086 0.000 0.281 27 G HA3 0.522 4.534 3.960 0.086 0.000 0.281 27 G C -2.473 172.464 174.900 0.063 0.000 1.236 27 G CA -0.690 44.437 45.100 0.045 0.000 0.969 27 G HN -0.038 nan 8.290 nan 0.000 0.504 28 P HA 0.222 nan 4.420 nan 0.000 0.269 28 P C -0.488 176.877 177.300 0.109 0.000 1.209 28 P CA -0.284 62.867 63.100 0.084 0.000 0.776 28 P CB 1.026 32.770 31.700 0.072 0.000 0.876 29 V N 4.079 124.075 119.914 0.137 0.000 2.370 29 V HA 0.218 4.390 4.120 0.086 0.000 0.283 29 V C 0.426 176.642 176.094 0.205 0.000 1.023 29 V CA -0.690 61.720 62.300 0.183 0.000 0.857 29 V CB 1.070 33.024 31.823 0.217 0.000 0.985 29 V HN 0.387 nan 8.190 nan 0.000 0.443 30 K N 3.806 124.350 120.400 0.240 0.000 2.276 30 K HA 0.486 4.857 4.320 0.086 0.000 0.283 30 K C -0.676 176.132 176.600 0.345 0.000 1.044 30 K CA -0.218 56.243 56.287 0.290 0.000 0.944 30 K CB 1.738 34.423 32.500 0.308 0.000 1.012 30 K HN 0.438 nan 8.250 nan 0.000 0.472 31 V N 4.231 124.301 119.914 0.259 0.000 2.444 31 V HA 0.533 4.705 4.120 0.086 0.000 0.294 31 V C -0.770 175.438 176.094 0.190 0.000 1.022 31 V CA -0.904 61.413 62.300 0.029 0.000 0.850 31 V CB 0.770 32.572 31.823 -0.034 0.000 0.992 31 V HN 0.921 nan 8.190 nan 0.000 0.426 32 W N 3.512 124.710 121.300 -0.170 0.000 3.137 32 W HA 0.941 5.645 4.660 0.072 0.000 0.324 32 W C -0.148 176.302 176.519 -0.115 0.000 1.253 32 W CA -0.117 57.163 57.345 -0.107 0.000 1.183 32 W CB 1.275 30.696 29.460 -0.065 0.000 1.424 32 W HN 1.008 nan 8.180 nan 0.000 0.566 33 G N 0.422 109.249 108.800 0.046 0.000 2.368 33 G HA2 0.456 4.468 3.960 0.086 0.000 0.269 33 G HA3 0.456 4.468 3.960 0.086 0.000 0.269 33 G C -1.571 173.321 174.900 -0.014 0.000 1.291 33 G CA -0.206 44.867 45.100 -0.045 0.000 0.903 33 G HN 1.246 nan 8.290 nan 0.000 0.483 34 S N -0.997 114.675 115.700 -0.047 0.000 2.536 34 S HA 0.759 5.280 4.470 0.086 0.000 0.271 34 S C -1.247 173.311 174.600 -0.070 0.000 1.134 34 S CA -0.660 57.509 58.200 -0.051 0.000 0.897 34 S CB 1.104 64.293 63.200 -0.019 0.000 1.094 34 S HN 0.784 nan 8.310 nan 0.000 0.473 35 I N 4.474 124.990 120.570 -0.090 0.000 2.465 35 I HA 0.506 4.728 4.170 0.086 0.000 0.291 35 I C -0.215 175.854 176.117 -0.080 0.000 1.014 35 I CA -0.758 60.488 61.300 -0.091 0.000 1.093 35 I CB 2.080 40.001 38.000 -0.132 0.000 1.267 35 I HN 0.654 nan 8.210 nan 0.000 0.431 36 K N 3.044 123.405 120.400 -0.065 0.000 2.352 36 K HA 0.837 5.209 4.320 0.086 0.000 0.240 36 K C 0.506 177.068 176.600 -0.063 0.000 1.017 36 K CA -0.507 55.746 56.287 -0.056 0.000 0.851 36 K CB 1.981 34.459 32.500 -0.036 0.000 1.261 36 K HN 0.730 nan 8.250 nan 0.000 0.451 37 G N 0.101 108.869 108.800 -0.053 0.000 2.141 37 G HA2 -0.205 3.807 3.960 0.086 0.000 0.242 37 G HA3 -0.205 3.807 3.960 0.086 0.000 0.242 37 G C -0.276 174.581 174.900 -0.073 0.000 0.982 37 G CA 0.220 45.289 45.100 -0.051 0.000 0.662 37 G HN 0.352 nan 8.290 nan 0.000 0.527 38 L N 1.102 122.263 121.223 -0.102 0.000 2.387 38 L HA 0.663 5.055 4.340 0.086 0.000 0.266 38 L C 1.429 178.287 176.870 -0.020 0.000 1.059 38 L CA -0.394 54.344 54.840 -0.170 0.000 0.801 38 L CB 1.201 43.045 42.059 -0.359 0.000 1.223 38 L HN 0.311 nan 8.230 nan 0.000 0.456 39 T N -2.145 112.462 114.554 0.089 0.000 2.907 39 T HA 0.142 4.543 4.350 0.086 0.000 0.298 39 T C -0.039 174.801 174.700 0.234 0.000 1.017 39 T CA -0.783 61.416 62.100 0.165 0.000 1.118 39 T CB 0.999 69.972 68.868 0.174 0.000 0.948 39 T HN 0.622 nan 8.240 nan 0.000 0.531 40 E N 1.200 121.467 120.200 0.111 0.000 2.529 40 E HA 0.372 4.774 4.350 0.086 0.000 0.259 40 E C 0.804 177.435 176.600 0.052 0.000 0.966 40 E CA 0.891 57.337 56.400 0.077 0.000 0.937 40 E CB -0.562 29.159 29.700 0.036 0.000 0.923 40 E HN 1.141 nan 8.360 nan 0.000 0.468 41 G N 2.597 111.417 108.800 0.033 0.000 2.352 41 G HA2 -0.145 3.867 3.960 0.086 0.000 0.324 41 G HA3 -0.145 3.867 3.960 0.086 0.000 0.324 41 G C -0.942 173.895 174.900 -0.106 0.000 1.249 41 G CA -0.545 44.527 45.100 -0.048 0.000 1.053 41 G HN 0.556 nan 8.290 nan 0.000 0.492 42 L N 1.367 122.472 121.223 -0.197 0.000 2.371 42 L HA 0.560 4.951 4.340 0.086 0.000 0.272 42 L C 0.107 176.730 176.870 -0.410 0.000 1.124 42 L CA -0.624 54.109 54.840 -0.178 0.000 0.816 42 L CB 1.009 43.008 42.059 -0.100 0.000 1.129 42 L HN 0.544 nan 8.230 nan 0.000 0.448 43 H N 1.563 120.648 119.070 0.026 0.000 2.782 43 H HA 0.213 4.820 4.556 0.084 0.000 0.347 43 H C -0.001 175.396 175.328 0.115 0.000 1.038 43 H CA -0.686 55.401 56.048 0.065 0.000 1.255 43 H CB 2.023 31.816 29.762 0.051 0.000 1.623 43 H HN 0.770 nan 8.280 nan 0.000 0.525 44 G N 1.836 110.789 108.800 0.254 0.000 2.414 44 G HA2 0.131 4.143 3.960 0.086 0.000 0.236 44 G HA3 0.131 4.143 3.960 0.086 0.000 0.236 44 G C -0.902 174.257 174.900 0.432 0.000 1.293 44 G CA 0.181 45.433 45.100 0.253 0.000 0.869 44 G HN 0.342 nan 8.290 nan 0.000 0.556 45 F N 2.747 122.794 119.950 0.162 0.000 2.539 45 F HA 0.647 5.225 4.527 0.086 0.000 0.328 45 F C 0.138 176.026 175.800 0.147 0.000 1.148 45 F CA -1.328 56.760 58.000 0.148 0.000 0.940 45 F CB 1.440 40.502 39.000 0.102 0.000 1.194 45 F HN 0.470 nan 8.300 nan 0.000 0.438 46 R N 3.646 124.133 120.500 -0.021 0.000 2.707 46 R HA 0.689 5.080 4.340 0.086 0.000 0.272 46 R C -1.833 174.423 176.300 -0.074 0.000 1.011 46 R CA -1.208 54.881 56.100 -0.018 0.000 0.893 46 R CB 2.666 33.056 30.300 0.151 0.000 1.233 46 R HN 0.313 nan 8.270 nan 0.000 0.464 47 V N 2.899 122.802 119.914 -0.019 0.000 2.398 47 V HA 0.254 4.425 4.120 0.086 0.000 0.286 47 V C -0.158 175.973 176.094 0.062 0.000 1.026 47 V CA -0.802 61.488 62.300 -0.016 0.000 0.868 47 V CB 1.509 33.314 31.823 -0.029 0.000 0.982 47 V HN 0.537 nan 8.190 nan 0.000 0.443 48 Q N 2.213 122.019 119.800 0.011 0.000 2.221 48 Q HA 0.300 4.691 4.340 0.086 0.000 0.242 48 Q C 1.088 177.022 176.000 -0.110 0.000 0.940 48 Q CA -0.406 55.409 55.803 0.021 0.000 0.896 48 Q CB 1.614 30.377 28.738 0.042 0.000 1.226 48 Q HN 0.854 nan 8.270 nan 0.000 0.463 49 E N 0.877 120.971 120.200 -0.177 0.000 2.085 49 E HA -0.116 4.285 4.350 0.086 0.000 0.194 49 E C -0.483 175.704 176.600 -0.689 0.000 0.994 49 E CA 1.002 57.107 56.400 -0.492 0.000 0.801 49 E CB 0.256 29.499 29.700 -0.762 0.000 0.743 49 E HN 0.341 nan 8.360 nan 0.000 0.453 50 F N -0.915 118.990 119.950 -0.074 0.000 2.480 50 F HA 0.433 5.016 4.527 0.093 0.000 0.329 50 F C 0.961 176.709 175.800 -0.086 0.000 1.091 50 F CA -0.695 57.257 58.000 -0.081 0.000 0.972 50 F CB 1.869 40.840 39.000 -0.048 0.000 1.150 50 F HN -0.144 nan 8.300 nan 0.000 0.467 51 G N 1.032 109.890 108.800 0.097 0.000 3.741 51 G HA2 0.087 4.098 3.960 0.086 0.000 0.263 51 G HA3 0.087 4.098 3.960 0.086 0.000 0.263 51 G C -0.783 174.140 174.900 0.038 0.000 1.175 51 G CA -0.126 44.988 45.100 0.023 0.000 1.642 51 G HN 0.491 nan 8.290 nan 0.000 0.644 52 D N 0.550 120.989 120.400 0.066 0.000 2.460 52 D HA 0.178 4.870 4.640 0.086 0.000 0.232 52 D C -0.019 176.290 176.300 0.016 0.000 1.079 52 D CA -0.617 53.398 54.000 0.025 0.000 0.864 52 D CB 0.727 41.525 40.800 -0.002 0.000 1.048 52 D HN 0.001 nan 8.370 nan 0.000 0.523 53 N N 1.906 120.608 118.700 0.003 0.000 2.389 53 N HA 0.006 4.798 4.740 0.086 0.000 0.260 53 N C 1.323 176.830 175.510 -0.006 0.000 1.191 53 N CA 0.027 53.077 53.050 0.001 0.000 0.885 53 N CB 0.802 39.289 38.487 -0.001 0.000 1.162 53 N HN 0.454 nan 8.380 nan 0.000 0.512 54 T N -2.799 111.748 114.554 -0.011 0.000 2.881 54 T HA -0.012 4.390 4.350 0.086 0.000 0.270 54 T C 1.128 175.821 174.700 -0.012 0.000 1.068 54 T CA 0.812 62.903 62.100 -0.015 0.000 1.131 54 T CB 0.087 68.940 68.868 -0.024 0.000 0.871 54 T HN 0.128 nan 8.240 nan 0.000 0.479 55 A N 0.511 123.325 122.820 -0.009 0.000 2.985 55 A HA 0.747 5.119 4.320 0.086 0.000 0.303 55 A C 1.253 178.836 177.584 -0.002 0.000 1.048 55 A CA -0.044 51.989 52.037 -0.006 0.000 1.016 55 A CB -0.782 18.214 19.000 -0.006 0.000 1.118 55 A HN 1.026 nan 8.150 nan 0.000 0.529 56 G N -0.356 108.443 108.800 -0.003 0.000 2.596 56 G HA2 -0.381 3.630 3.960 0.086 0.000 0.295 56 G HA3 -0.381 3.630 3.960 0.086 0.000 0.295 56 G C 1.083 175.983 174.900 0.001 0.000 1.240 56 G CA 0.396 45.495 45.100 -0.002 0.000 0.985 56 G HN 0.950 nan 8.290 nan 0.000 0.555 57 c N 1.138 119.737 118.600 -0.002 0.000 2.562 57 c HA 0.267 4.888 4.570 0.086 0.000 0.266 57 c C 3.021 177.118 174.090 0.011 0.000 1.382 57 c CA 1.801 58.129 56.329 -0.002 0.000 1.742 57 c CB -1.613 40.884 42.510 -0.021 0.000 1.812 57 c HN 1.089 nan 8.230 nan 0.000 0.559 58 T N -0.849 113.713 114.554 0.013 0.000 3.085 58 T HA -0.058 4.344 4.350 0.086 0.000 0.263 58 T C 1.400 176.117 174.700 0.028 0.000 1.127 58 T CA 1.481 63.594 62.100 0.023 0.000 1.103 58 T CB -0.355 68.523 68.868 0.017 0.000 0.921 58 T HN 0.566 nan 8.240 nan 0.000 0.510 59 S N 0.116 115.830 115.700 0.024 0.000 2.557 59 S HA 0.602 5.124 4.470 0.086 0.000 0.223 59 S C 1.942 176.576 174.600 0.057 0.000 0.969 59 S CA -0.010 58.203 58.200 0.021 0.000 0.927 59 S CB 0.094 63.292 63.200 -0.004 0.000 0.806 59 S HN 0.586 nan 8.310 nan 0.000 0.489 60 A N 1.503 124.371 122.820 0.079 0.000 2.167 60 A HA 0.551 4.923 4.320 0.086 0.000 0.214 60 A C 1.520 179.232 177.584 0.214 0.000 1.151 60 A CA 0.583 52.693 52.037 0.121 0.000 0.735 60 A CB -1.063 17.979 19.000 0.069 0.000 0.802 60 A HN 1.408 nan 8.150 nan 0.000 0.467 61 G N -1.200 107.727 108.800 0.213 0.000 2.698 61 G HA2 -0.056 3.956 3.960 0.086 0.000 0.225 61 G HA3 -0.056 3.956 3.960 0.086 0.000 0.225 61 G C -3.028 171.965 174.900 0.154 0.000 1.345 61 G CA -0.418 44.852 45.100 0.283 0.000 0.871 61 G HN 0.358 nan 8.290 nan 0.000 0.540 62 P HA 0.282 nan 4.420 nan 0.000 0.276 62 P C 0.181 177.478 177.300 -0.005 0.000 1.252 62 P CA -0.250 62.867 63.100 0.028 0.000 0.802 62 P CB 0.196 31.855 31.700 -0.068 0.000 1.035 63 H N 0.276 119.365 119.070 0.032 0.000 2.871 63 H HA 0.041 4.646 4.556 0.082 0.000 0.355 63 H C -0.626 174.716 175.328 0.025 0.000 1.092 63 H CA -0.402 55.671 56.048 0.042 0.000 1.420 63 H CB -0.123 29.671 29.762 0.054 0.000 1.400 63 H HN 0.207 nan 8.280 nan 0.000 0.604 64 F N 3.204 123.094 119.950 -0.100 0.000 2.541 64 F HA 0.105 4.677 4.527 0.076 0.000 0.378 64 F C -0.003 175.687 175.800 -0.184 0.000 1.068 64 F CA -0.149 57.731 58.000 -0.199 0.000 1.199 64 F CB -0.071 38.832 39.000 -0.161 0.000 1.091 64 F HN 0.748 nan 8.300 nan 0.000 0.555 65 N N 6.592 124.911 118.700 -0.636 0.000 2.805 65 N HA 0.248 5.040 4.740 0.086 0.000 0.216 65 N C -3.125 172.062 175.510 -0.540 0.000 1.447 65 N CA -1.277 51.402 53.050 -0.617 0.000 0.785 65 N CB 0.338 38.455 38.487 -0.617 0.000 1.458 65 N HN 0.137 nan 8.380 nan 0.000 0.547 66 P HA 0.171 nan 4.420 nan 0.000 0.264 66 P C 0.357 177.532 177.300 -0.208 0.000 1.193 66 P CA -0.074 62.825 63.100 -0.334 0.000 0.763 66 P CB 0.492 32.023 31.700 -0.281 0.000 0.810 80 H N 0.137 119.184 119.070 -0.038 0.000 2.615 80 H HA 0.129 4.734 4.556 0.082 0.000 0.363 80 H C 1.203 176.480 175.328 -0.086 0.000 1.148 80 H CA -0.354 55.668 56.048 -0.043 0.000 1.401 80 H CB 1.602 31.413 29.762 0.082 0.000 1.461 80 H HN 0.332 nan 8.280 nan 0.000 0.588 81 V N 2.485 122.348 119.914 -0.084 0.000 2.324 81 V HA -0.260 3.911 4.120 0.086 0.000 0.250 81 V C 2.316 178.402 176.094 -0.013 0.000 1.060 81 V CA 2.408 64.583 62.300 -0.207 0.000 1.042 81 V CB -0.781 30.660 31.823 -0.638 0.000 0.650 81 V HN 1.081 nan 8.190 nan 0.000 0.450 82 G N -0.821 108.024 108.800 0.076 0.000 2.650 82 G HA2 -0.133 3.878 3.960 0.086 0.000 0.214 82 G HA3 -0.133 3.878 3.960 0.086 0.000 0.214 82 G C 0.568 175.520 174.900 0.087 0.000 1.136 82 G CA 0.305 45.500 45.100 0.159 0.000 0.789 82 G HN 0.513 nan 8.290 nan 0.000 0.536 83 D N 0.920 121.359 120.400 0.065 0.000 2.383 83 D HA 0.126 4.818 4.640 0.086 0.000 0.245 83 D C 1.079 177.395 176.300 0.025 0.000 1.263 83 D CA -0.267 53.741 54.000 0.014 0.000 0.936 83 D CB 0.149 40.927 40.800 -0.035 0.000 1.053 83 D HN 0.097 nan 8.370 nan 0.000 0.507 84 L N 3.306 124.545 121.223 0.027 0.000 2.688 84 L HA 0.281 4.673 4.340 0.086 0.000 0.234 84 L C 1.672 178.648 176.870 0.176 0.000 1.192 84 L CA -0.098 54.786 54.840 0.073 0.000 0.984 84 L CB -0.612 41.414 42.059 -0.055 0.000 1.232 84 L HN 0.632 nan 8.230 nan 0.000 0.465 85 G N 0.948 109.820 108.800 0.121 0.000 2.531 85 G HA2 -0.272 3.740 3.960 0.086 0.000 0.274 85 G HA3 -0.272 3.740 3.960 0.086 0.000 0.274 85 G C -0.126 174.876 174.900 0.171 0.000 1.159 85 G CA -0.296 44.873 45.100 0.116 0.000 0.969 85 G HN 0.351 nan 8.290 nan 0.000 0.554 86 N N -0.063 118.724 118.700 0.144 0.000 2.292 86 N HA 0.626 5.417 4.740 0.086 0.000 0.303 86 N C 0.096 175.648 175.510 0.070 0.000 1.140 86 N CA 0.233 53.358 53.050 0.124 0.000 0.788 86 N CB 2.247 40.769 38.487 0.057 0.000 1.361 86 N HN 1.245 nan 8.380 nan 0.000 0.489 87 V N -1.525 118.388 119.914 -0.002 0.000 2.975 87 V HA 0.746 4.917 4.120 0.086 0.000 0.318 87 V C -0.015 176.075 176.094 -0.005 0.000 1.077 87 V CA -0.351 61.883 62.300 -0.109 0.000 1.000 87 V CB 1.630 33.254 31.823 -0.332 0.000 1.066 87 V HN 0.573 nan 8.190 nan 0.000 0.452 88 T N 2.790 117.336 114.554 -0.014 0.000 2.815 88 T HA 0.748 5.150 4.350 0.086 0.000 0.289 88 T C -0.024 174.694 174.700 0.031 0.000 1.000 88 T CA 0.128 62.241 62.100 0.022 0.000 0.958 88 T CB 1.081 69.951 68.868 0.002 0.000 0.944 88 T HN 1.319 nan 8.240 nan 0.000 0.442 89 A N 3.499 126.373 122.820 0.089 0.000 2.327 89 A HA 0.615 4.986 4.320 0.086 0.000 0.283 89 A C 0.440 178.049 177.584 0.040 0.000 1.127 89 A CA -0.752 51.322 52.037 0.063 0.000 0.810 89 A CB 0.216 19.281 19.000 0.108 0.000 1.066 89 A HN 0.860 nan 8.150 nan 0.000 0.492 90 D N 1.008 121.419 120.400 0.019 0.000 2.469 90 D HA 0.109 4.801 4.640 0.086 0.000 0.278 90 D C 0.924 177.234 176.300 0.016 0.000 1.231 90 D CA -0.351 53.657 54.000 0.013 0.000 1.075 90 D CB 0.327 41.129 40.800 0.004 0.000 1.121 90 D HN 0.442 nan 8.370 nan 0.000 0.571 91 K N -1.125 119.281 120.400 0.011 0.000 2.283 91 K HA -0.116 4.256 4.320 0.086 0.000 0.202 91 K C 0.633 177.239 176.600 0.009 0.000 1.048 91 K CA 0.978 57.272 56.287 0.011 0.000 0.948 91 K CB -0.002 32.502 32.500 0.007 0.000 0.742 91 K HN 0.293 nan 8.250 nan 0.000 0.458 92 D N -0.600 119.803 120.400 0.005 0.000 2.347 92 D HA 0.010 4.701 4.640 0.086 0.000 0.213 92 D C 0.891 177.191 176.300 -0.000 0.000 0.985 92 D CA 1.106 55.107 54.000 0.002 0.000 0.879 92 D CB 0.572 41.371 40.800 -0.001 0.000 0.919 92 D HN 0.485 nan 8.370 nan 0.000 0.526 93 G N 0.298 109.100 108.800 0.004 0.000 2.131 93 G HA2 -0.241 3.770 3.960 0.086 0.000 0.223 93 G HA3 -0.241 3.770 3.960 0.086 0.000 0.223 93 G C 0.144 175.033 174.900 -0.019 0.000 0.990 93 G CA 0.083 45.183 45.100 -0.001 0.000 0.671 93 G HN 0.251 nan 8.290 nan 0.000 0.521 94 V N 0.600 120.505 119.914 -0.015 0.000 2.435 94 V HA 0.802 4.974 4.120 0.086 0.000 0.290 94 V C 0.514 176.591 176.094 -0.028 0.000 1.030 94 V CA -0.112 62.172 62.300 -0.026 0.000 0.881 94 V CB 1.705 33.517 31.823 -0.019 0.000 0.983 94 V HN 1.203 nan 8.190 nan 0.000 0.445 95 A N 3.711 126.500 122.820 -0.051 0.000 2.285 95 A HA 0.637 5.009 4.320 0.086 0.000 0.310 95 A C -0.571 176.967 177.584 -0.076 0.000 1.266 95 A CA -0.655 51.345 52.037 -0.062 0.000 0.832 95 A CB 0.321 19.267 19.000 -0.090 0.000 1.163 95 A HN 0.742 nan 8.150 nan 0.000 0.499 96 D N 1.709 122.079 120.400 -0.050 0.000 2.264 96 D HA 0.413 5.105 4.640 0.086 0.000 0.250 96 D C -0.347 175.924 176.300 -0.047 0.000 1.113 96 D CA 0.233 54.212 54.000 -0.035 0.000 0.871 96 D CB 1.908 42.703 40.800 -0.008 0.000 1.167 96 D HN 0.186 nan 8.370 nan 0.000 0.447 97 V N 1.523 121.413 119.914 -0.040 0.000 2.459 97 V HA 0.491 4.662 4.120 0.086 0.000 0.295 97 V C 0.091 176.226 176.094 0.069 0.000 1.029 97 V CA -0.479 61.796 62.300 -0.042 0.000 0.874 97 V CB 1.770 33.511 31.823 -0.137 0.000 0.985 97 V HN 0.523 nan 8.190 nan 0.000 0.438 98 S N 5.762 121.505 115.700 0.072 0.000 2.511 98 S HA 0.684 5.206 4.470 0.086 0.000 0.233 98 S C -1.083 173.574 174.600 0.094 0.000 1.104 98 S CA -0.364 57.903 58.200 0.111 0.000 1.129 98 S CB 0.143 63.379 63.200 0.061 0.000 1.159 98 S HN 0.551 nan 8.310 nan 0.000 0.451 99 I N 2.625 123.273 120.570 0.130 0.000 2.828 99 I HA 0.536 4.758 4.170 0.086 0.000 0.302 99 I C -0.275 175.920 176.117 0.130 0.000 1.101 99 I CA -0.812 60.561 61.300 0.122 0.000 1.031 99 I CB 2.313 40.405 38.000 0.153 0.000 1.231 99 I HN 0.492 nan 8.210 nan 0.000 0.427 100 E N 3.843 124.107 120.200 0.106 0.000 2.171 100 E HA 0.279 4.681 4.350 0.086 0.000 0.271 100 E C -1.707 174.957 176.600 0.108 0.000 0.916 100 E CA -0.522 55.943 56.400 0.107 0.000 0.774 100 E CB 1.668 31.414 29.700 0.077 0.000 1.128 100 E HN 0.513 nan 8.360 nan 0.000 0.403 101 D N 2.658 123.132 120.400 0.124 0.000 2.757 101 D HA 0.197 4.888 4.640 0.086 0.000 0.249 101 D C -0.702 175.666 176.300 0.114 0.000 1.168 101 D CA -0.457 53.614 54.000 0.118 0.000 0.870 101 D CB 2.001 42.885 40.800 0.140 0.000 1.411 101 D HN 0.330 nan 8.370 nan 0.000 0.525 102 S N 1.933 117.690 115.700 0.096 0.000 2.568 102 S HA 0.106 4.628 4.470 0.086 0.000 0.232 102 S C 1.423 176.088 174.600 0.108 0.000 0.975 102 S CA -0.268 57.986 58.200 0.091 0.000 0.949 102 S CB 0.777 64.018 63.200 0.068 0.000 0.829 102 S HN 0.414 nan 8.310 nan 0.000 0.479 103 V N 1.523 121.514 119.914 0.128 0.000 2.690 103 V HA 0.260 4.432 4.120 0.086 0.000 0.240 103 V C 1.060 177.297 176.094 0.238 0.000 1.078 103 V CA 0.133 62.541 62.300 0.181 0.000 1.102 103 V CB -0.325 31.567 31.823 0.114 0.000 0.800 103 V HN 0.560 nan 8.190 nan 0.000 0.479 104 I N -0.733 119.935 120.570 0.164 0.000 3.194 104 I HA 0.498 4.720 4.170 0.086 0.000 0.283 104 I C 0.146 176.363 176.117 0.168 0.000 1.199 104 I CA 0.512 61.913 61.300 0.168 0.000 1.328 104 I CB 0.815 38.896 38.000 0.134 0.000 1.404 104 I HN 0.190 nan 8.210 nan 0.000 0.618 105 S N 2.168 117.953 115.700 0.141 0.000 2.588 105 S HA 0.491 5.012 4.470 0.086 0.000 0.269 105 S C -0.200 174.422 174.600 0.036 0.000 1.157 105 S CA -0.873 57.388 58.200 0.100 0.000 0.824 105 S CB 1.503 64.770 63.200 0.112 0.000 1.126 105 S HN 0.697 nan 8.310 nan 0.000 0.464 106 L N 2.400 123.637 121.223 0.023 0.000 2.700 106 L HA 0.363 4.754 4.340 0.086 0.000 0.234 106 L C 0.394 177.259 176.870 -0.009 0.000 1.156 106 L CA 0.018 54.848 54.840 -0.017 0.000 0.946 106 L CB -0.143 41.914 42.059 -0.003 0.000 1.216 106 L HN 0.698 nan 8.230 nan 0.000 0.493 107 S N -1.913 113.795 115.700 0.013 0.000 2.643 107 S HA 0.802 5.323 4.470 0.086 0.000 0.270 107 S C -0.060 174.558 174.600 0.030 0.000 1.166 107 S CA -0.138 58.069 58.200 0.012 0.000 0.815 107 S CB 2.047 65.253 63.200 0.009 0.000 1.139 107 S HN 0.314 nan 8.310 nan 0.000 0.472 108 G N 1.318 110.133 108.800 0.024 0.000 2.645 108 G HA2 -0.176 3.836 3.960 0.086 0.000 0.239 108 G HA3 -0.176 3.836 3.960 0.086 0.000 0.239 108 G C -0.053 174.890 174.900 0.072 0.000 1.331 108 G CA 0.510 45.626 45.100 0.027 0.000 0.890 108 G HN 0.819 nan 8.290 nan 0.000 0.572 109 D N -0.273 120.166 120.400 0.065 0.000 2.221 109 D HA -0.039 4.652 4.640 0.086 0.000 0.204 109 D C 1.701 178.222 176.300 0.369 0.000 0.982 109 D CA 1.590 55.683 54.000 0.155 0.000 0.857 109 D CB -0.191 40.665 40.800 0.093 0.000 0.934 109 D HN 0.639 nan 8.370 nan 0.000 0.475 110 H N -1.146 117.996 119.070 0.121 0.000 2.505 110 H HA 0.191 4.776 4.556 0.048 0.000 0.289 110 H C 0.309 175.780 175.328 0.239 0.000 1.052 110 H CA -0.831 55.340 56.048 0.205 0.000 1.156 110 H CB 0.382 30.201 29.762 0.097 0.000 1.507 110 H HN 0.025 nan 8.280 nan 0.000 0.548 111 C N 2.356 121.796 119.300 0.232 0.000 2.634 111 C HA 0.013 4.525 4.460 0.086 0.000 0.418 111 C C 2.026 176.939 174.990 -0.130 0.000 1.373 111 C CA -0.074 58.968 59.018 0.041 0.000 1.756 111 C CB -1.202 26.534 27.740 -0.008 0.000 2.589 111 C HN 0.689 nan 8.230 nan 0.000 0.602 112 I N 4.170 124.617 120.570 -0.204 0.000 4.018 112 I HA 0.372 4.593 4.170 0.086 0.000 0.337 112 I C 0.441 176.334 176.117 -0.373 0.000 1.327 112 I CA -0.168 60.906 61.300 -0.377 0.000 1.100 112 I CB -0.304 37.487 38.000 -0.349 0.000 1.025 112 I HN 0.459 nan 8.210 nan 0.000 0.396 113 I N 3.628 124.031 120.570 -0.278 0.000 2.683 113 I HA 0.142 4.364 4.170 0.086 0.000 0.286 113 I C 1.532 177.528 176.117 -0.201 0.000 1.175 113 I CA 1.428 62.593 61.300 -0.225 0.000 1.429 113 I CB 0.462 38.372 38.000 -0.149 0.000 1.371 113 I HN 0.558 nan 8.210 nan 0.000 0.569 114 G N 4.979 113.677 108.800 -0.171 0.000 2.179 114 G HA2 -0.243 3.769 3.960 0.086 0.000 0.260 114 G HA3 -0.243 3.769 3.960 0.086 0.000 0.260 114 G C 0.431 175.242 174.900 -0.148 0.000 0.977 114 G CA -0.214 44.808 45.100 -0.129 0.000 0.641 114 G HN 0.612 nan 8.290 nan 0.000 0.533 115 R N -0.408 119.957 120.500 -0.225 0.000 2.705 115 R HA 0.665 5.057 4.340 0.086 0.000 0.246 115 R C -0.416 175.784 176.300 -0.167 0.000 1.142 115 R CA -0.305 55.650 56.100 -0.242 0.000 1.114 115 R CB 0.624 30.664 30.300 -0.433 0.000 1.256 115 R HN 0.118 nan 8.270 nan 0.000 0.536 116 T N 1.674 116.152 114.554 -0.126 0.000 2.794 116 T HA 0.298 4.699 4.350 0.086 0.000 0.280 116 T C -0.741 173.923 174.700 -0.061 0.000 0.987 116 T CA -0.567 61.494 62.100 -0.066 0.000 0.993 116 T CB 0.991 69.848 68.868 -0.018 0.000 0.939 116 T HN 0.139 nan 8.240 nan 0.000 0.449 117 L N 5.028 126.231 121.223 -0.033 0.000 2.312 117 L HA 0.746 5.138 4.340 0.086 0.000 0.281 117 L C -0.907 175.975 176.870 0.020 0.000 1.070 117 L CA -0.143 54.689 54.840 -0.013 0.000 0.805 117 L CB 1.034 43.133 42.059 0.066 0.000 1.174 117 L HN 0.436 nan 8.230 nan 0.000 0.434 118 V N 4.882 124.809 119.914 0.022 0.000 2.925 118 V HA 0.570 4.741 4.120 0.086 0.000 0.311 118 V C -1.006 175.169 176.094 0.135 0.000 1.104 118 V CA -0.777 61.538 62.300 0.026 0.000 0.954 118 V CB 2.281 34.072 31.823 -0.053 0.000 1.022 118 V HN 0.563 nan 8.190 nan 0.000 0.427 119 V N 3.810 123.774 119.914 0.083 0.000 2.540 119 V HA 0.615 4.787 4.120 0.086 0.000 0.302 119 V C -0.618 175.485 176.094 0.015 0.000 1.035 119 V CA -0.212 62.184 62.300 0.160 0.000 0.873 119 V CB 1.595 33.485 31.823 0.112 0.000 0.992 119 V HN 0.931 nan 8.190 nan 0.000 0.428 120 H N 3.367 122.536 119.070 0.165 0.000 2.508 120 H HA 0.319 4.925 4.556 0.084 0.000 0.344 120 H C 0.664 176.126 175.328 0.225 0.000 1.192 120 H CA 0.167 56.306 56.048 0.151 0.000 1.290 120 H CB 2.107 31.949 29.762 0.133 0.000 1.571 120 H HN 0.868 nan 8.280 nan 0.000 0.555 121 E N 1.183 121.574 120.200 0.319 0.000 2.077 121 E HA -0.107 4.295 4.350 0.086 0.000 0.193 121 E C -0.290 176.482 176.600 0.288 0.000 0.989 121 E CA 1.254 57.824 56.400 0.283 0.000 0.800 121 E CB 0.376 30.180 29.700 0.174 0.000 0.746 121 E HN 0.425 nan 8.360 nan 0.000 0.452 122 K N -0.822 119.684 120.400 0.178 0.000 2.331 122 K HA 0.569 4.940 4.320 0.086 0.000 0.238 122 K C -0.771 175.828 176.600 -0.002 0.000 1.058 122 K CA -0.629 55.668 56.287 0.018 0.000 0.871 122 K CB 1.519 34.024 32.500 0.007 0.000 1.292 122 K HN 0.036 nan 8.250 nan 0.000 0.470 123 A N 1.026 123.807 122.820 -0.065 0.000 2.406 123 A HA 0.033 4.405 4.320 0.086 0.000 0.243 123 A C 0.084 177.645 177.584 -0.038 0.000 1.082 123 A CA 0.055 52.063 52.037 -0.047 0.000 0.786 123 A CB 0.014 18.976 19.000 -0.062 0.000 1.029 123 A HN 0.751 nan 8.150 nan 0.000 0.495 140 A N 1.552 124.310 122.820 -0.103 0.000 2.206 140 A HA 0.507 4.879 4.320 0.086 0.000 0.211 140 A C 1.408 179.016 177.584 0.040 0.000 1.158 140 A CA 1.367 53.326 52.037 -0.130 0.000 0.761 140 A CB -0.404 18.303 19.000 -0.487 0.000 0.801 140 A HN 0.461 nan 8.150 nan 0.000 0.473 141 G N -0.334 108.507 108.800 0.069 0.000 2.598 141 G HA2 -0.125 3.887 3.960 0.086 0.000 0.244 141 G HA3 -0.125 3.887 3.960 0.086 0.000 0.244 141 G C 0.341 175.387 174.900 0.243 0.000 1.302 141 G CA 0.225 45.404 45.100 0.132 0.000 0.903 141 G HN 1.702 nan 8.290 nan 0.000 0.575 142 S N -0.447 115.361 115.700 0.179 0.000 2.614 142 S HA 0.606 5.128 4.470 0.086 0.000 0.265 142 S C 0.417 175.069 174.600 0.087 0.000 1.303 142 S CA 0.024 58.305 58.200 0.135 0.000 1.000 142 S CB 1.239 64.483 63.200 0.073 0.000 0.935 142 S HN 0.798 nan 8.310 nan 0.000 0.551 143 R N 1.284 121.758 120.500 -0.043 0.000 2.220 143 R HA 0.304 4.696 4.340 0.086 0.000 0.340 143 R C 0.635 176.877 176.300 -0.096 0.000 1.076 143 R CA -0.246 55.725 56.100 -0.215 0.000 0.920 143 R CB 0.198 30.374 30.300 -0.207 0.000 1.062 143 R HN 0.643 nan 8.270 nan 0.000 0.469 144 L N 1.600 122.774 121.223 -0.081 0.000 2.109 144 L HA 0.095 4.486 4.340 0.086 0.000 0.207 144 L C 0.857 177.700 176.870 -0.045 0.000 1.086 144 L CA 0.749 55.563 54.840 -0.044 0.000 0.760 144 L CB -0.030 42.002 42.059 -0.045 0.000 0.910 144 L HN 0.620 nan 8.230 nan 0.000 0.437 145 A N -1.223 121.566 122.820 -0.051 0.000 2.604 145 A HA 0.616 4.987 4.320 0.086 0.000 0.295 145 A C -1.211 176.362 177.584 -0.019 0.000 1.067 145 A CA -0.545 51.474 52.037 -0.029 0.000 0.683 145 A CB 1.274 20.261 19.000 -0.023 0.000 1.281 145 A HN 0.230 nan 8.150 nan 0.000 0.407 146 c N -0.872 117.725 118.600 -0.005 0.000 3.311 146 c HA 1.050 5.671 4.570 0.086 0.000 0.325 146 c C 0.072 174.169 174.090 0.011 0.000 1.352 146 c CA -0.044 56.288 56.329 0.005 0.000 1.308 146 c CB 1.216 43.721 42.510 -0.009 0.000 1.619 146 c HN 2.429 nan 8.230 nan 0.000 0.469 147 G N -0.072 108.738 108.800 0.016 0.000 2.677 147 G HA2 0.637 4.649 3.960 0.086 0.000 0.291 147 G HA3 0.637 4.649 3.960 0.086 0.000 0.291 147 G C -1.648 173.251 174.900 -0.002 0.000 1.435 147 G CA -0.547 44.559 45.100 0.010 0.000 0.826 147 G HN 1.259 nan 8.290 nan 0.000 0.491 148 V N 1.189 121.096 119.914 -0.012 0.000 2.530 148 V HA 0.276 4.447 4.120 0.086 0.000 0.282 148 V C 0.538 176.606 176.094 -0.043 0.000 1.048 148 V CA -0.300 61.979 62.300 -0.034 0.000 0.997 148 V CB 1.189 32.994 31.823 -0.031 0.000 0.987 148 V HN 0.527 nan 8.190 nan 0.000 0.477 149 I N 4.566 125.082 120.570 -0.090 0.000 2.436 149 I HA 0.388 4.610 4.170 0.086 0.000 0.289 149 I C 1.010 177.058 176.117 -0.116 0.000 1.083 149 I CA 0.648 61.872 61.300 -0.128 0.000 1.372 149 I CB 0.567 38.386 38.000 -0.303 0.000 1.408 149 I HN 0.745 nan 8.210 nan 0.000 0.516 150 G N 6.597 115.357 108.800 -0.067 0.000 2.454 150 G HA2 0.664 4.676 3.960 0.086 0.000 0.329 150 G HA3 0.664 4.676 3.960 0.086 0.000 0.329 150 G C -0.414 174.459 174.900 -0.044 0.000 1.177 150 G CA -0.826 44.243 45.100 -0.052 0.000 0.951 150 G HN 0.473 nan 8.290 nan 0.000 0.485 151 I N 1.126 121.674 120.570 -0.037 0.000 2.618 151 I HA 0.199 4.420 4.170 0.086 0.000 0.284 151 I C 1.290 177.404 176.117 -0.004 0.000 1.146 151 I CA 0.027 61.314 61.300 -0.022 0.000 1.425 151 I CB 1.606 39.594 38.000 -0.019 0.000 1.383 151 I HN 0.586 nan 8.210 nan 0.000 0.562 152 A N 5.305 128.130 122.820 0.009 0.000 2.127 152 A HA 0.195 4.567 4.320 0.086 0.000 0.204 152 A C 0.531 178.131 177.584 0.027 0.000 1.243 152 A CA 0.315 52.363 52.037 0.018 0.000 0.887 152 A CB 0.509 19.523 19.000 0.023 0.000 0.933 152 A HN 0.779 nan 8.150 nan 0.000 0.479 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.392 4.340 0.086 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481