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 1vm6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKYGIVGYSG RMGQEIQKVF SEKGHELVLK VDVNGVEELD SPDVVIDFSS DATA SEQUENCE PEALPKTVDL CKKYRAGLVL GTTALKEEHL QMLRELSKEV PVVQAYNFSI DATA SEQUENCE GINVLKRFLS ELVKVLEDWD VEIVETHHRF KKDAPSGTAI LLESALGKSV DATA SEQUENCE PIHSLRVGGV PGDHVVVFGN IGETIEIKHR AISRTVFAIG ALKAAEFLVG DATA SEQUENCE KDPGMYSFEE VIFGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.457 176.300 0.261 0.000 1.140 1 M CA 0.000 55.431 55.300 0.218 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.508 123.010 120.400 0.170 0.000 2.156 2 K HA 0.671 4.993 4.320 0.003 0.000 0.271 2 K C -1.641 175.074 176.600 0.191 0.000 0.995 2 K CA -0.512 55.865 56.287 0.149 0.000 0.890 2 K CB 1.344 33.859 32.500 0.026 0.000 1.073 2 K HN 0.641 nan 8.250 nan 0.000 0.454 3 Y N -1.522 118.774 120.300 -0.007 0.000 2.588 3 Y HA 0.704 5.255 4.550 0.003 0.000 0.343 3 Y C -0.503 175.346 175.900 -0.086 0.000 1.065 3 Y CA -1.346 56.734 58.100 -0.033 0.000 1.038 3 Y CB 1.213 39.683 38.460 0.016 0.000 1.297 3 Y HN 0.566 nan 8.280 nan 0.000 0.467 4 G N 1.618 110.339 108.800 -0.132 0.000 2.473 4 G HA2 0.697 4.658 3.960 0.003 0.000 0.321 4 G HA3 0.697 4.658 3.960 0.003 0.000 0.321 4 G C -1.701 173.140 174.900 -0.100 0.000 1.200 4 G CA -1.196 43.778 45.100 -0.211 0.000 0.963 4 G HN 0.740 nan 8.290 nan 0.000 0.483 5 I N 0.848 121.353 120.570 -0.108 0.000 2.447 5 I HA 0.255 4.427 4.170 0.003 0.000 0.287 5 I C -0.546 175.612 176.117 0.069 0.000 1.023 5 I CA -0.960 60.345 61.300 0.010 0.000 1.083 5 I CB 2.293 40.315 38.000 0.036 0.000 1.245 5 I HN 0.042 nan 8.210 nan 0.000 0.434 6 V N 5.076 125.043 119.914 0.088 0.000 2.406 6 V HA 0.534 4.656 4.120 0.003 0.000 0.272 6 V C 1.003 177.168 176.094 0.117 0.000 1.043 6 V CA 0.131 62.492 62.300 0.102 0.000 0.915 6 V CB 0.753 32.618 31.823 0.071 0.000 0.988 6 V HN 1.132 nan 8.190 nan 0.000 0.466 7 G N 4.287 113.156 108.800 0.114 0.000 2.165 7 G HA2 -0.306 3.655 3.960 0.003 0.000 0.226 7 G HA3 -0.306 3.655 3.960 0.003 0.000 0.226 7 G C 0.284 175.192 174.900 0.013 0.000 1.035 7 G CA 0.417 45.547 45.100 0.050 0.000 0.744 7 G HN 1.280 nan 8.290 nan 0.000 0.501 8 Y N 0.433 120.725 120.300 -0.013 0.000 2.274 8 Y HA 0.025 4.577 4.550 0.004 0.000 0.290 8 Y C 2.355 178.239 175.900 -0.026 0.000 1.145 8 Y CA 1.806 59.887 58.100 -0.031 0.000 1.203 8 Y CB -0.647 37.783 38.460 -0.050 0.000 0.984 8 Y HN 0.585 nan 8.280 nan 0.000 0.533 9 S N -0.031 115.144 115.700 -0.874 0.000 2.496 9 S HA 0.266 4.738 4.470 0.003 0.000 0.224 9 S C 1.428 175.857 174.600 -0.286 0.000 0.996 9 S CA -0.062 57.738 58.200 -0.666 0.000 0.927 9 S CB -0.765 61.972 63.200 -0.771 0.000 0.774 9 S HN 0.637 nan 8.310 nan 0.000 0.524 10 G N 1.137 109.817 108.800 -0.201 0.000 2.611 10 G HA2 0.334 4.296 3.960 0.003 0.000 0.273 10 G HA3 0.334 4.296 3.960 0.003 0.000 0.273 10 G C 0.633 175.486 174.900 -0.078 0.000 1.305 10 G CA -0.735 44.299 45.100 -0.109 0.000 1.010 10 G HN 0.268 nan 8.290 nan 0.000 0.509 11 R N -1.026 119.443 120.500 -0.052 0.000 2.080 11 R HA -0.114 4.228 4.340 0.003 0.000 0.236 11 R C 2.743 179.012 176.300 -0.050 0.000 1.137 11 R CA 1.590 57.668 56.100 -0.038 0.000 0.943 11 R CB -0.289 30.001 30.300 -0.017 0.000 0.846 11 R HN 0.353 nan 8.270 nan 0.000 0.431 12 M N -0.393 119.166 119.600 -0.068 0.000 2.132 12 M HA -0.045 4.437 4.480 0.003 0.000 0.263 12 M C 2.375 178.556 176.300 -0.197 0.000 1.065 12 M CA 1.621 56.814 55.300 -0.178 0.000 1.122 12 M CB -1.386 31.053 32.600 -0.267 0.000 1.365 12 M HN 0.331 nan 8.290 nan 0.000 0.411 13 G N -0.604 108.131 108.800 -0.107 0.000 2.442 13 G HA2 -0.239 3.723 3.960 0.003 0.000 0.219 13 G HA3 -0.239 3.723 3.960 0.003 0.000 0.219 13 G C 1.532 176.411 174.900 -0.036 0.000 1.141 13 G CA 0.526 45.589 45.100 -0.062 0.000 0.763 13 G HN 0.530 nan 8.290 nan 0.000 0.554 14 Q N -0.574 119.204 119.800 -0.037 0.000 2.230 14 Q HA -0.024 4.318 4.340 0.003 0.000 0.202 14 Q C 2.390 178.389 176.000 -0.001 0.000 0.963 14 Q CA 1.040 56.839 55.803 -0.006 0.000 0.866 14 Q CB 0.018 28.747 28.738 -0.015 0.000 0.931 14 Q HN 0.458 nan 8.270 nan 0.000 0.452 15 E N 1.025 121.207 120.200 -0.030 0.000 2.072 15 E HA -0.110 4.242 4.350 0.003 0.000 0.190 15 E C 1.613 178.209 176.600 -0.007 0.000 0.982 15 E CA 0.858 57.245 56.400 -0.021 0.000 0.803 15 E CB -0.040 29.635 29.700 -0.042 0.000 0.755 15 E HN 0.293 nan 8.360 nan 0.000 0.453 16 I N 0.520 121.051 120.570 -0.064 0.000 2.179 16 I HA -0.324 3.848 4.170 0.003 0.000 0.242 16 I C 2.410 178.556 176.117 0.049 0.000 1.088 16 I CA 1.273 62.537 61.300 -0.059 0.000 1.357 16 I CB -0.289 37.556 38.000 -0.258 0.000 1.051 16 I HN 0.188 nan 8.210 nan 0.000 0.409 17 Q N 0.559 120.402 119.800 0.070 0.000 2.096 17 Q HA -0.264 4.078 4.340 0.003 0.000 0.204 17 Q C 2.255 178.364 176.000 0.181 0.000 0.982 17 Q CA 1.597 57.503 55.803 0.172 0.000 0.850 17 Q CB -0.179 28.636 28.738 0.128 0.000 0.901 17 Q HN 0.445 nan 8.270 nan 0.000 0.422 18 K N 0.022 120.493 120.400 0.119 0.000 2.002 18 K HA -0.130 4.192 4.320 0.003 0.000 0.209 18 K C 2.119 178.787 176.600 0.113 0.000 1.048 18 K CA 1.358 57.703 56.287 0.096 0.000 0.930 18 K CB -0.091 32.444 32.500 0.058 0.000 0.714 18 K HN 0.033 nan 8.250 nan 0.000 0.438 19 V N 0.721 120.718 119.914 0.138 0.000 2.358 19 V HA -0.215 3.907 4.120 0.003 0.000 0.246 19 V C 2.010 178.184 176.094 0.135 0.000 1.047 19 V CA 1.632 64.004 62.300 0.120 0.000 1.035 19 V CB -0.449 31.447 31.823 0.121 0.000 0.658 19 V HN 0.166 nan 8.190 nan 0.000 0.452 20 F N 1.355 121.280 119.950 -0.041 0.000 2.146 20 F HA -0.147 4.381 4.527 0.003 0.000 0.298 20 F C 2.826 178.645 175.800 0.031 0.000 1.096 20 F CA 1.579 59.542 58.000 -0.062 0.000 1.275 20 F CB -1.022 37.687 39.000 -0.486 0.000 1.008 20 F HN 0.257 nan 8.300 nan 0.000 0.480 21 S N -0.411 115.449 115.700 0.266 0.000 2.382 21 S HA -0.203 4.269 4.470 0.003 0.000 0.228 21 S C 1.787 176.422 174.600 0.059 0.000 1.027 21 S CA 1.328 59.632 58.200 0.173 0.000 0.991 21 S CB -0.748 62.548 63.200 0.160 0.000 0.823 21 S HN 0.487 nan 8.310 nan 0.000 0.469 22 E N 0.972 121.197 120.200 0.040 0.000 2.204 22 E HA -0.035 4.317 4.350 0.003 0.000 0.195 22 E C 1.370 177.929 176.600 -0.069 0.000 0.990 22 E CA 0.755 57.149 56.400 -0.009 0.000 0.821 22 E CB 0.032 29.730 29.700 -0.003 0.000 0.750 22 E HN 0.309 nan 8.360 nan 0.000 0.477 23 K N -0.472 119.852 120.400 -0.127 0.000 2.458 23 K HA 0.073 4.395 4.320 0.003 0.000 0.194 23 K C 0.813 177.164 176.600 -0.415 0.000 1.024 23 K CA 0.610 56.738 56.287 -0.264 0.000 1.108 23 K CB 0.813 33.123 32.500 -0.317 0.000 0.846 23 K HN 0.256 nan 8.250 nan 0.000 0.518 24 G N 2.158 110.807 108.800 -0.253 0.000 2.137 24 G HA2 -0.213 3.749 3.960 0.003 0.000 0.237 24 G HA3 -0.213 3.749 3.960 0.003 0.000 0.237 24 G C -0.141 174.649 174.900 -0.183 0.000 1.002 24 G CA -0.055 44.932 45.100 -0.189 0.000 0.702 24 G HN 0.371 nan 8.290 nan 0.000 0.515 25 H N 0.169 119.287 119.070 0.079 0.000 2.505 25 H HA 0.533 5.091 4.556 0.003 0.000 0.351 25 H C 0.144 175.673 175.328 0.334 0.000 1.151 25 H CA -0.131 56.023 56.048 0.177 0.000 1.339 25 H CB 1.381 31.215 29.762 0.119 0.000 1.483 25 H HN 0.442 nan 8.280 nan 0.000 0.558 26 E N 2.035 122.529 120.200 0.490 0.000 2.145 26 E HA 0.162 4.514 4.350 0.003 0.000 0.270 26 E C -0.959 175.682 176.600 0.068 0.000 0.906 26 E CA -1.054 55.501 56.400 0.260 0.000 0.761 26 E CB 1.166 30.942 29.700 0.126 0.000 1.116 26 E HN 0.181 nan 8.360 nan 0.000 0.408 27 L N 6.468 127.586 121.223 -0.175 0.000 2.315 27 L HA 0.103 4.445 4.340 0.003 0.000 0.283 27 L C 0.303 176.954 176.870 -0.364 0.000 1.089 27 L CA 0.353 54.821 54.840 -0.620 0.000 0.833 27 L CB 1.109 42.888 42.059 -0.467 0.000 1.170 27 L HN 0.532 nan 8.230 nan 0.000 0.442 28 V N 3.439 123.124 119.914 -0.382 0.000 3.432 28 V HA 0.460 4.582 4.120 0.003 0.000 0.298 28 V C -0.359 175.571 176.094 -0.272 0.000 1.464 28 V CA -0.196 61.946 62.300 -0.263 0.000 1.046 28 V CB 0.552 32.246 31.823 -0.216 0.000 0.887 28 V HN 0.547 nan 8.190 nan 0.000 0.441 29 L N 1.027 122.064 121.223 -0.310 0.000 2.614 29 L HA 0.692 5.034 4.340 0.003 0.000 0.264 29 L C -1.255 175.449 176.870 -0.276 0.000 0.940 29 L CA -0.479 54.212 54.840 -0.249 0.000 0.903 29 L CB 2.062 43.998 42.059 -0.204 0.000 1.306 29 L HN 0.195 nan 8.230 nan 0.000 0.410 30 K N 4.525 124.744 120.400 -0.302 0.000 2.463 30 K HA 0.834 5.156 4.320 0.003 0.000 0.255 30 K C -1.532 174.941 176.600 -0.212 0.000 0.942 30 K CA -0.724 55.286 56.287 -0.461 0.000 0.814 30 K CB 2.646 34.521 32.500 -1.042 0.000 1.122 30 K HN 0.348 nan 8.250 nan 0.000 0.425 31 V N 2.902 122.847 119.914 0.051 0.000 2.638 31 V HA 0.409 4.531 4.120 0.003 0.000 0.306 31 V C -0.776 175.507 176.094 0.314 0.000 1.052 31 V CA -0.706 61.688 62.300 0.157 0.000 0.885 31 V CB 1.783 33.658 31.823 0.088 0.000 0.999 31 V HN 0.995 nan 8.190 nan 0.000 0.424 32 D N 2.852 123.400 120.400 0.246 0.000 2.812 32 D HA 0.198 4.840 4.640 0.003 0.000 0.318 32 D C 0.554 176.893 176.300 0.064 0.000 1.234 32 D CA -0.484 53.582 54.000 0.110 0.000 0.989 32 D CB 1.563 42.336 40.800 -0.044 0.000 1.442 32 D HN 0.126 nan 8.370 nan 0.000 0.537 33 V N 0.293 120.217 119.914 0.017 0.000 2.759 33 V HA -0.114 4.008 4.120 0.003 0.000 0.256 33 V C 0.917 177.025 176.094 0.023 0.000 1.080 33 V CA 1.634 63.942 62.300 0.013 0.000 1.101 33 V CB -0.839 30.980 31.823 -0.006 0.000 0.698 33 V HN 0.433 nan 8.190 nan 0.000 0.477 34 N N 0.098 118.819 118.700 0.036 0.000 2.373 34 N HA 0.229 4.971 4.740 0.003 0.000 0.181 34 N C 0.649 176.190 175.510 0.052 0.000 1.082 34 N CA 0.992 54.065 53.050 0.040 0.000 0.885 34 N CB 1.109 39.620 38.487 0.040 0.000 0.977 34 N HN 0.604 nan 8.380 nan 0.000 0.462 35 G N -0.586 108.256 108.800 0.070 0.000 2.327 35 G HA2 0.239 4.200 3.960 0.003 0.000 0.291 35 G HA3 0.239 4.200 3.960 0.003 0.000 0.291 35 G C -1.971 172.967 174.900 0.063 0.000 1.290 35 G CA -0.667 44.467 45.100 0.057 0.000 0.857 35 G HN -0.101 nan 8.290 nan 0.000 0.520 36 V N 0.199 120.134 119.914 0.034 0.000 2.555 36 V HA 0.749 4.871 4.120 0.003 0.000 0.302 36 V C -0.259 175.827 176.094 -0.013 0.000 1.038 36 V CA -0.540 61.770 62.300 0.017 0.000 0.887 36 V CB 1.725 33.564 31.823 0.026 0.000 0.991 36 V HN 0.847 nan 8.190 nan 0.000 0.434 37 E N 2.849 123.014 120.200 -0.059 0.000 2.325 37 E HA 0.395 4.746 4.350 0.003 0.000 0.248 37 E C -0.976 175.568 176.600 -0.093 0.000 0.912 37 E CA -0.428 55.921 56.400 -0.086 0.000 0.782 37 E CB 1.183 30.792 29.700 -0.151 0.000 1.264 37 E HN 0.768 nan 8.360 nan 0.000 0.417 38 E N 4.755 124.928 120.200 -0.044 0.000 2.055 38 E HA 0.192 4.544 4.350 0.003 0.000 0.274 38 E C 0.432 176.999 176.600 -0.055 0.000 0.949 38 E CA -0.073 56.308 56.400 -0.032 0.000 0.775 38 E CB 1.224 30.968 29.700 0.075 0.000 1.097 38 E HN 0.572 nan 8.360 nan 0.000 0.404 39 L N 1.660 122.819 121.223 -0.107 0.000 2.316 39 L HA 0.278 4.619 4.340 0.003 0.000 0.207 39 L C 0.700 177.515 176.870 -0.092 0.000 1.070 39 L CA 0.397 55.180 54.840 -0.095 0.000 0.820 39 L CB 0.398 42.387 42.059 -0.116 0.000 0.992 39 L HN 0.448 nan 8.230 nan 0.000 0.466 40 D N -2.059 118.253 120.400 -0.148 0.000 2.713 40 D HA 0.135 4.777 4.640 0.003 0.000 0.306 40 D C -1.286 174.822 176.300 -0.321 0.000 1.299 40 D CA -0.412 53.496 54.000 -0.153 0.000 0.823 40 D CB 1.876 42.606 40.800 -0.116 0.000 1.353 40 D HN -0.277 nan 8.370 nan 0.000 0.447 41 S N 1.025 116.549 115.700 -0.293 0.000 2.465 41 S HA 0.533 5.005 4.470 0.003 0.000 0.279 41 S C -2.423 171.970 174.600 -0.346 0.000 1.201 41 S CA -1.014 56.883 58.200 -0.505 0.000 1.053 41 S CB 0.641 63.765 63.200 -0.127 0.000 0.953 41 S HN 0.179 nan 8.310 nan 0.000 0.488 42 P HA 0.308 nan 4.420 nan 0.000 0.278 42 P C -0.243 177.028 177.300 -0.048 0.000 1.238 42 P CA -0.387 62.606 63.100 -0.179 0.000 0.794 42 P CB 0.872 32.466 31.700 -0.177 0.000 0.955 43 D N 0.564 120.974 120.400 0.017 0.000 2.194 43 D HA 0.035 4.677 4.640 0.003 0.000 0.204 43 D C 0.526 176.866 176.300 0.067 0.000 0.964 43 D CA 1.278 55.306 54.000 0.046 0.000 0.846 43 D CB 0.318 41.146 40.800 0.047 0.000 0.962 43 D HN 0.145 nan 8.370 nan 0.000 0.490 44 V N 0.600 120.567 119.914 0.089 0.000 2.971 44 V HA 0.345 4.466 4.120 0.003 0.000 0.309 44 V C -0.344 175.823 176.094 0.122 0.000 1.130 44 V CA -0.931 61.435 62.300 0.109 0.000 0.964 44 V CB 3.021 34.915 31.823 0.119 0.000 1.029 44 V HN -0.292 nan 8.190 nan 0.000 0.427 45 V N 4.296 124.275 119.914 0.108 0.000 2.555 45 V HA 0.590 4.712 4.120 0.003 0.000 0.302 45 V C -0.726 175.424 176.094 0.093 0.000 1.038 45 V CA -0.518 61.837 62.300 0.092 0.000 0.887 45 V CB 1.839 33.709 31.823 0.079 0.000 0.991 45 V HN 0.686 nan 8.190 nan 0.000 0.434 46 I N 3.668 124.287 120.570 0.081 0.000 2.362 46 I HA 0.447 4.619 4.170 0.003 0.000 0.289 46 I C -0.540 175.652 176.117 0.125 0.000 0.994 46 I CA 0.080 61.433 61.300 0.089 0.000 1.158 46 I CB 1.605 39.604 38.000 -0.002 0.000 1.315 46 I HN 0.529 nan 8.210 nan 0.000 0.451 47 D N 6.772 127.230 120.400 0.097 0.000 2.462 47 D HA 0.374 5.016 4.640 0.003 0.000 0.245 47 D C -1.437 174.849 176.300 -0.023 0.000 1.122 47 D CA -0.291 53.746 54.000 0.063 0.000 0.864 47 D CB 0.600 41.400 40.800 0.001 0.000 1.098 47 D HN 0.115 nan 8.370 nan 0.000 0.541 48 F N 2.722 122.660 119.950 -0.020 0.000 2.564 48 F HA 0.262 4.791 4.527 0.002 0.000 0.368 48 F C 1.085 176.865 175.800 -0.032 0.000 1.127 48 F CA -0.451 57.534 58.000 -0.025 0.000 1.170 48 F CB 1.050 40.029 39.000 -0.036 0.000 1.397 48 F HN 0.291 nan 8.300 nan 0.000 0.493 49 S N 0.262 116.006 115.700 0.073 0.000 3.830 49 S HA 0.679 5.151 4.470 0.003 0.000 0.172 49 S C 0.068 174.660 174.600 -0.014 0.000 0.966 49 S CA 0.299 58.517 58.200 0.030 0.000 1.124 49 S CB 1.119 64.333 63.200 0.024 0.000 1.697 49 S HN 0.410 nan 8.310 nan 0.000 0.872 50 S N 0.749 116.424 115.700 -0.042 0.000 2.550 50 S HA 0.618 5.090 4.470 0.003 0.000 0.270 50 S C -2.899 171.630 174.600 -0.119 0.000 1.145 50 S CA -0.980 57.178 58.200 -0.070 0.000 0.852 50 S CB 1.274 64.446 63.200 -0.047 0.000 1.119 50 S HN 0.150 nan 8.310 nan 0.000 0.465 51 P HA -0.034 nan 4.420 nan 0.000 0.218 51 P C 0.788 177.901 177.300 -0.311 0.000 1.148 51 P CA 1.247 64.100 63.100 -0.412 0.000 0.822 51 P CB 0.027 31.433 31.700 -0.490 0.000 0.784 52 E N -0.425 119.714 120.200 -0.102 0.000 2.265 52 E HA -0.087 4.265 4.350 0.003 0.000 0.196 52 E C 2.020 178.622 176.600 0.003 0.000 0.996 52 E CA 1.219 57.620 56.400 0.001 0.000 0.832 52 E CB -0.951 28.756 29.700 0.012 0.000 0.756 52 E HN 0.203 nan 8.360 nan 0.000 0.491 53 A N 0.219 123.024 122.820 -0.025 0.000 2.119 53 A HA -0.019 4.302 4.320 0.003 0.000 0.216 53 A C 1.955 179.542 177.584 0.004 0.000 1.152 53 A CA 0.370 52.406 52.037 -0.003 0.000 0.708 53 A CB -0.318 18.680 19.000 -0.003 0.000 0.805 53 A HN 0.255 nan 8.150 nan 0.000 0.460 54 L N 0.575 121.787 121.223 -0.018 0.000 2.042 54 L HA -0.045 4.297 4.340 0.003 0.000 0.210 54 L C -0.809 176.092 176.870 0.051 0.000 1.076 54 L CA 2.201 57.046 54.840 0.008 0.000 0.749 54 L CB -1.130 40.922 42.059 -0.013 0.000 0.893 54 L HN 0.142 nan 8.230 nan 0.000 0.432 55 P HA -0.216 nan 4.420 nan 0.000 0.216 55 P C 1.469 178.795 177.300 0.043 0.000 1.153 55 P CA 1.456 64.592 63.100 0.060 0.000 0.858 55 P CB 0.004 31.740 31.700 0.060 0.000 0.789 56 K N -0.643 119.780 120.400 0.039 0.000 2.057 56 K HA -0.065 4.257 4.320 0.003 0.000 0.206 56 K C 1.940 178.565 176.600 0.042 0.000 1.050 56 K CA 1.877 58.186 56.287 0.036 0.000 0.935 56 K CB -1.398 31.123 32.500 0.035 0.000 0.715 56 K HN 0.003 nan 8.250 nan 0.000 0.439 57 T N 0.423 115.003 114.554 0.043 0.000 2.635 57 T HA -0.153 4.198 4.350 0.003 0.000 0.267 57 T C 1.848 176.580 174.700 0.054 0.000 1.040 57 T CA 1.816 63.946 62.100 0.050 0.000 1.156 57 T CB -0.489 68.403 68.868 0.040 0.000 0.863 57 T HN -0.021 nan 8.240 nan 0.000 0.430 58 V N 1.897 121.840 119.914 0.048 0.000 2.287 58 V HA -0.207 3.915 4.120 0.003 0.000 0.248 58 V C 2.420 178.536 176.094 0.037 0.000 1.053 58 V CA 1.947 64.275 62.300 0.047 0.000 1.027 58 V CB -0.654 31.197 31.823 0.046 0.000 0.646 58 V HN 0.417 nan 8.190 nan 0.000 0.447 59 D N -0.096 120.321 120.400 0.028 0.000 2.123 59 D HA -0.144 4.497 4.640 0.003 0.000 0.196 59 D C 2.106 178.404 176.300 -0.002 0.000 0.992 59 D CA 1.295 55.300 54.000 0.008 0.000 0.833 59 D CB -0.292 40.510 40.800 0.004 0.000 0.954 59 D HN 0.346 nan 8.370 nan 0.000 0.455 60 L N -0.061 121.182 121.223 0.033 0.000 2.056 60 L HA -0.169 4.173 4.340 0.003 0.000 0.207 60 L C 2.652 179.593 176.870 0.118 0.000 1.078 60 L CA 0.750 55.635 54.840 0.076 0.000 0.749 60 L CB -0.316 41.829 42.059 0.143 0.000 0.901 60 L HN 0.133 nan 8.230 nan 0.000 0.433 61 C N -0.058 119.305 119.300 0.104 0.000 2.429 61 C HA -0.153 4.309 4.460 0.003 0.000 0.277 61 C C 2.812 177.848 174.990 0.077 0.000 1.262 61 C CA 0.730 59.815 59.018 0.112 0.000 1.733 61 C CB -0.696 27.099 27.740 0.092 0.000 2.010 61 C HN 0.430 nan 8.230 nan 0.000 0.483 62 K N 0.912 121.332 120.400 0.034 0.000 2.057 62 K HA -0.192 4.130 4.320 0.003 0.000 0.207 62 K C 2.162 178.739 176.600 -0.039 0.000 1.049 62 K CA 1.265 57.555 56.287 0.006 0.000 0.931 62 K CB -0.282 32.215 32.500 -0.004 0.000 0.714 62 K HN 0.484 nan 8.250 nan 0.000 0.440 63 K N 0.350 120.680 120.400 -0.116 0.000 2.032 63 K HA -0.182 4.140 4.320 0.003 0.000 0.209 63 K C 1.185 177.589 176.600 -0.327 0.000 1.048 63 K CA 1.602 57.714 56.287 -0.291 0.000 0.927 63 K CB -0.025 32.173 32.500 -0.503 0.000 0.712 63 K HN 0.131 nan 8.250 nan 0.000 0.441 64 Y N 0.357 120.666 120.300 0.015 0.000 2.485 64 Y HA 0.286 4.838 4.550 0.003 0.000 0.260 64 Y C -0.113 175.800 175.900 0.021 0.000 1.173 64 Y CA -0.246 57.863 58.100 0.015 0.000 1.252 64 Y CB 0.319 38.787 38.460 0.013 0.000 1.123 64 Y HN -0.006 nan 8.280 nan 0.000 0.524 65 R N 0.317 120.890 120.500 0.121 0.000 3.266 65 R HA -0.189 4.153 4.340 0.003 0.000 0.245 65 R C -0.122 176.246 176.300 0.112 0.000 0.941 65 R CA 0.464 56.622 56.100 0.096 0.000 0.638 65 R CB -1.448 28.895 30.300 0.072 0.000 1.019 65 R HN 0.278 nan 8.270 nan 0.000 0.462 66 A N 0.257 123.159 122.820 0.135 0.000 2.306 66 A HA 0.676 4.998 4.320 0.003 0.000 0.314 66 A C 0.916 178.564 177.584 0.107 0.000 1.164 66 A CA 0.131 52.241 52.037 0.121 0.000 0.822 66 A CB 1.079 20.161 19.000 0.138 0.000 1.130 66 A HN 0.355 nan 8.150 nan 0.000 0.496 67 G N -0.334 108.525 108.800 0.099 0.000 2.699 67 G HA2 0.451 4.413 3.960 0.003 0.000 0.246 67 G HA3 0.451 4.413 3.960 0.003 0.000 0.246 67 G C -0.668 174.299 174.900 0.113 0.000 1.219 67 G CA -0.075 45.090 45.100 0.109 0.000 0.866 67 G HN 0.986 nan 8.290 nan 0.000 0.572 68 L N 0.619 121.916 121.223 0.123 0.000 2.409 68 L HA 0.554 4.896 4.340 0.003 0.000 0.272 68 L C -0.559 176.386 176.870 0.125 0.000 0.980 68 L CA -0.702 54.205 54.840 0.111 0.000 0.826 68 L CB 2.277 44.393 42.059 0.095 0.000 1.268 68 L HN 0.275 nan 8.230 nan 0.000 0.407 69 V N 6.023 126.002 119.914 0.108 0.000 2.350 69 V HA 0.440 4.562 4.120 0.003 0.000 0.276 69 V C -0.469 175.636 176.094 0.018 0.000 1.028 69 V CA -0.496 61.863 62.300 0.098 0.000 0.860 69 V CB 1.287 33.144 31.823 0.058 0.000 0.990 69 V HN 0.608 nan 8.190 nan 0.000 0.453 70 L N 4.786 126.032 121.223 0.037 0.000 2.305 70 L HA 0.803 5.145 4.340 0.003 0.000 0.284 70 L C 0.805 177.589 176.870 -0.143 0.000 1.013 70 L CA 0.499 55.288 54.840 -0.084 0.000 0.819 70 L CB 1.605 43.656 42.059 -0.014 0.000 1.227 70 L HN 0.555 nan 8.230 nan 0.000 0.417 71 G N 2.079 110.482 108.800 -0.661 0.000 2.944 71 G HA2 0.014 3.976 3.960 0.003 0.000 0.220 71 G HA3 0.014 3.976 3.960 0.003 0.000 0.220 71 G C 0.346 174.998 174.900 -0.412 0.000 1.100 71 G CA 0.093 44.747 45.100 -0.744 0.000 0.780 71 G HN 0.567 nan 8.290 nan 0.000 0.539 72 T N 2.555 116.910 114.554 -0.332 0.000 2.867 72 T HA 0.296 4.647 4.350 0.003 0.000 0.290 72 T C 0.966 175.604 174.700 -0.104 0.000 1.025 72 T CA 0.963 62.968 62.100 -0.158 0.000 1.146 72 T CB 0.681 69.475 68.868 -0.122 0.000 1.024 72 T HN 0.420 nan 8.240 nan 0.000 0.519 73 T N -0.278 114.134 114.554 -0.237 0.000 2.884 73 T HA 0.608 4.959 4.350 0.003 0.000 0.277 73 T C 0.960 175.440 174.700 -0.366 0.000 0.976 73 T CA -0.522 61.240 62.100 -0.563 0.000 0.956 73 T CB 1.046 69.558 68.868 -0.594 0.000 1.113 73 T HN 1.283 nan 8.240 nan 0.000 0.554 74 A N -0.072 122.488 122.820 -0.434 0.000 2.872 74 A HA -0.091 4.231 4.320 0.003 0.000 0.273 74 A C 0.369 177.947 177.584 -0.010 0.000 1.442 74 A CA 0.526 52.469 52.037 -0.157 0.000 0.801 74 A CB -2.732 16.195 19.000 -0.121 0.000 1.031 74 A HN 0.821 nan 8.150 nan 0.000 0.582 75 L N -0.531 120.754 121.223 0.104 0.000 2.439 75 L HA 0.298 4.640 4.340 0.003 0.000 0.269 75 L C 1.078 178.116 176.870 0.280 0.000 1.179 75 L CA 0.250 55.217 54.840 0.211 0.000 0.828 75 L CB 0.420 42.627 42.059 0.247 0.000 1.106 75 L HN 0.339 nan 8.230 nan 0.000 0.467 76 K N 1.020 121.673 120.400 0.423 0.000 2.245 76 K HA 0.166 4.488 4.320 0.003 0.000 0.234 76 K C 0.577 177.217 176.600 0.066 0.000 1.021 76 K CA -0.804 55.584 56.287 0.167 0.000 0.898 76 K CB 1.419 33.953 32.500 0.057 0.000 1.163 76 K HN 0.385 nan 8.250 nan 0.000 0.459 77 E N 1.832 122.034 120.200 0.003 0.000 2.070 77 E HA -0.247 4.104 4.350 0.003 0.000 0.197 77 E C 1.552 178.120 176.600 -0.054 0.000 1.004 77 E CA 2.169 58.559 56.400 -0.016 0.000 0.805 77 E CB -0.010 29.677 29.700 -0.021 0.000 0.744 77 E HN 0.636 nan 8.360 nan 0.000 0.451 78 E N -1.044 119.072 120.200 -0.139 0.000 2.130 78 E HA -0.288 4.063 4.350 0.003 0.000 0.196 78 E C 1.904 178.394 176.600 -0.183 0.000 0.998 78 E CA 1.747 58.029 56.400 -0.196 0.000 0.806 78 E CB -0.642 28.886 29.700 -0.288 0.000 0.738 78 E HN 0.564 nan 8.360 nan 0.000 0.459 79 H N 0.827 119.906 119.070 0.015 0.000 2.363 79 H HA 0.067 4.625 4.556 0.003 0.000 0.301 79 H C 2.294 177.630 175.328 0.014 0.000 1.074 79 H CA 1.252 57.312 56.048 0.018 0.000 1.354 79 H CB 0.012 29.791 29.762 0.029 0.000 1.397 79 H HN 0.049 nan 8.280 nan 0.000 0.516 80 L N 0.495 121.782 121.223 0.108 0.000 2.083 80 L HA -0.231 4.111 4.340 0.003 0.000 0.209 80 L C 2.310 179.196 176.870 0.027 0.000 1.083 80 L CA 1.334 56.204 54.840 0.050 0.000 0.752 80 L CB -0.443 41.630 42.059 0.024 0.000 0.899 80 L HN 0.396 nan 8.230 nan 0.000 0.433 81 Q N -0.415 119.393 119.800 0.013 0.000 2.050 81 Q HA -0.204 4.138 4.340 0.003 0.000 0.202 81 Q C 2.345 178.354 176.000 0.015 0.000 0.980 81 Q CA 1.585 57.390 55.803 0.003 0.000 0.840 81 Q CB -0.172 28.558 28.738 -0.013 0.000 0.898 81 Q HN 0.492 nan 8.270 nan 0.000 0.424 82 M N -0.047 119.569 119.600 0.026 0.000 2.108 82 M HA -0.210 4.272 4.480 0.003 0.000 0.261 82 M C 2.100 178.425 176.300 0.042 0.000 1.066 82 M CA 1.115 56.438 55.300 0.038 0.000 1.107 82 M CB -0.283 32.357 32.600 0.066 0.000 1.356 82 M HN 0.195 nan 8.290 nan 0.000 0.406 83 L N 0.097 121.349 121.223 0.048 0.000 2.056 83 L HA -0.142 4.200 4.340 0.003 0.000 0.207 83 L C 2.510 179.400 176.870 0.033 0.000 1.078 83 L CA 1.844 56.711 54.840 0.045 0.000 0.749 83 L CB -0.591 41.494 42.059 0.043 0.000 0.901 83 L HN 0.109 nan 8.230 nan 0.000 0.433 84 R N -0.192 120.322 120.500 0.022 0.000 2.081 84 R HA -0.132 4.210 4.340 0.003 0.000 0.235 84 R C 2.169 178.478 176.300 0.016 0.000 1.131 84 R CA 1.397 57.505 56.100 0.013 0.000 0.960 84 R CB -0.293 30.008 30.300 0.003 0.000 0.856 84 R HN 0.393 nan 8.270 nan 0.000 0.436 85 E N 0.097 120.308 120.200 0.017 0.000 2.072 85 E HA -0.180 4.172 4.350 0.003 0.000 0.191 85 E C 1.910 178.525 176.600 0.024 0.000 0.985 85 E CA 0.953 57.364 56.400 0.017 0.000 0.801 85 E CB -0.397 29.311 29.700 0.014 0.000 0.750 85 E HN 0.232 nan 8.360 nan 0.000 0.452 86 L N 1.707 122.950 121.223 0.032 0.000 2.042 86 L HA -0.155 4.187 4.340 0.003 0.000 0.210 86 L C 2.288 179.187 176.870 0.048 0.000 1.076 86 L CA 2.216 57.081 54.840 0.041 0.000 0.749 86 L CB -0.740 41.349 42.059 0.050 0.000 0.893 86 L HN 0.080 nan 8.230 nan 0.000 0.432 87 S N -1.762 113.967 115.700 0.047 0.000 2.555 87 S HA -0.109 4.363 4.470 0.003 0.000 0.230 87 S C 1.746 176.371 174.600 0.042 0.000 0.978 87 S CA 0.499 58.733 58.200 0.055 0.000 0.934 87 S CB -0.604 62.624 63.200 0.047 0.000 0.766 87 S HN 0.562 nan 8.310 nan 0.000 0.533 88 K N 0.798 121.216 120.400 0.031 0.000 2.288 88 K HA 0.043 4.365 4.320 0.003 0.000 0.201 88 K C 1.691 178.311 176.600 0.033 0.000 1.048 88 K CA 1.269 57.571 56.287 0.025 0.000 0.956 88 K CB 0.006 32.516 32.500 0.016 0.000 0.746 88 K HN 0.617 nan 8.250 nan 0.000 0.461 89 E N 0.105 120.330 120.200 0.042 0.000 2.399 89 E HA 0.015 4.367 4.350 0.003 0.000 0.205 89 E C 0.310 176.947 176.600 0.061 0.000 0.906 89 E CA 0.094 56.521 56.400 0.045 0.000 0.998 89 E CB 1.074 30.796 29.700 0.037 0.000 1.002 89 E HN 0.055 nan 8.360 nan 0.000 0.501 90 V N -1.381 118.579 119.914 0.077 0.000 3.130 90 V HA 0.561 4.683 4.120 0.003 0.000 0.310 90 V C -3.000 173.178 176.094 0.141 0.000 1.158 90 V CA -2.978 59.382 62.300 0.100 0.000 1.029 90 V CB 2.223 34.103 31.823 0.095 0.000 1.057 90 V HN -0.186 nan 8.190 nan 0.000 0.436 91 P HA 0.455 nan 4.420 nan 0.000 0.280 91 P C -0.978 176.478 177.300 0.260 0.000 1.244 91 P CA -0.166 63.113 63.100 0.299 0.000 0.784 91 P CB 1.610 33.465 31.700 0.260 0.000 0.913 92 V N 3.926 124.032 119.914 0.320 0.000 2.638 92 V HA 0.311 4.433 4.120 0.003 0.000 0.306 92 V C -0.122 176.144 176.094 0.287 0.000 1.052 92 V CA -0.738 61.705 62.300 0.238 0.000 0.885 92 V CB 2.552 34.467 31.823 0.154 0.000 0.999 92 V HN 0.239 nan 8.190 nan 0.000 0.424 93 V N 4.402 124.466 119.914 0.249 0.000 2.376 93 V HA 0.478 4.600 4.120 0.003 0.000 0.287 93 V C -0.326 175.890 176.094 0.204 0.000 1.015 93 V CA -0.488 61.963 62.300 0.253 0.000 0.834 93 V CB 1.544 33.562 31.823 0.324 0.000 1.001 93 V HN 0.845 nan 8.190 nan 0.000 0.428 94 Q N 3.683 123.536 119.800 0.089 0.000 2.293 94 Q HA 0.823 5.165 4.340 0.003 0.000 0.261 94 Q C -0.948 174.950 176.000 -0.171 0.000 0.960 94 Q CA -0.417 55.382 55.803 -0.006 0.000 0.882 94 Q CB 2.067 30.773 28.738 -0.054 0.000 1.275 94 Q HN 0.891 nan 8.270 nan 0.000 0.445 95 A N 4.049 126.683 122.820 -0.311 0.000 2.547 95 A HA 0.463 4.784 4.320 0.003 0.000 0.297 95 A C -1.354 176.051 177.584 -0.299 0.000 1.056 95 A CA -0.490 51.218 52.037 -0.548 0.000 0.688 95 A CB 0.770 19.056 19.000 -1.189 0.000 1.282 95 A HN 0.699 nan 8.150 nan 0.000 0.400 96 Y N 0.816 120.949 120.300 -0.277 0.000 2.490 96 Y HA 0.205 4.757 4.550 0.004 0.000 0.281 96 Y C 0.866 176.663 175.900 -0.172 0.000 1.174 96 Y CA 0.226 58.216 58.100 -0.183 0.000 1.295 96 Y CB 0.321 38.712 38.460 -0.114 0.000 1.062 96 Y HN 0.655 nan 8.280 nan 0.000 0.522 97 N N -0.757 117.890 118.700 -0.088 0.000 2.572 97 N HA 0.084 4.826 4.740 0.003 0.000 0.287 97 N C -1.119 174.355 175.510 -0.060 0.000 1.136 97 N CA -0.316 52.750 53.050 0.027 0.000 0.900 97 N CB 0.136 38.699 38.487 0.126 0.000 1.484 97 N HN -0.136 nan 8.380 nan 0.000 0.526 98 F N 0.895 120.982 119.950 0.228 0.000 2.645 98 F HA 0.232 4.761 4.527 0.003 0.000 0.300 98 F C 1.517 177.573 175.800 0.427 0.000 1.115 98 F CA -0.160 57.851 58.000 0.020 0.000 1.355 98 F CB 0.236 39.234 39.000 -0.004 0.000 1.026 98 F HN 0.353 nan 8.300 nan 0.000 0.536 99 S N 0.779 116.854 115.700 0.625 0.000 2.498 99 S HA 0.081 4.553 4.470 0.003 0.000 0.281 99 S C 1.585 176.453 174.600 0.448 0.000 1.265 99 S CA -0.364 58.049 58.200 0.355 0.000 1.071 99 S CB 0.151 63.462 63.200 0.185 0.000 0.894 99 S HN 0.375 nan 8.310 nan 0.000 0.491 100 I N 5.098 125.928 120.570 0.434 0.000 2.226 100 I HA -0.075 4.097 4.170 0.003 0.000 0.245 100 I C 2.602 178.799 176.117 0.133 0.000 1.100 100 I CA 1.435 62.926 61.300 0.318 0.000 1.374 100 I CB -0.811 37.304 38.000 0.191 0.000 1.057 100 I HN 0.845 nan 8.210 nan 0.000 0.413 101 G N 1.193 110.086 108.800 0.155 0.000 2.418 101 G HA2 -0.202 3.760 3.960 0.003 0.000 0.217 101 G HA3 -0.202 3.760 3.960 0.003 0.000 0.217 101 G C 1.604 176.483 174.900 -0.035 0.000 1.158 101 G CA 0.407 45.588 45.100 0.134 0.000 0.771 101 G HN 0.172 nan 8.290 nan 0.000 0.545 102 I N 1.523 121.939 120.570 -0.258 0.000 2.226 102 I HA -0.149 4.023 4.170 0.003 0.000 0.245 102 I C 2.451 178.553 176.117 -0.024 0.000 1.100 102 I CA 0.948 62.101 61.300 -0.245 0.000 1.374 102 I CB -0.927 36.919 38.000 -0.256 0.000 1.057 102 I HN 0.216 nan 8.210 nan 0.000 0.413 103 N N 1.087 119.820 118.700 0.055 0.000 2.120 103 N HA -0.130 4.612 4.740 0.003 0.000 0.188 103 N C 1.936 177.524 175.510 0.131 0.000 1.024 103 N CA 1.208 54.312 53.050 0.090 0.000 0.852 103 N CB 0.139 38.684 38.487 0.096 0.000 1.003 103 N HN 0.116 nan 8.380 nan 0.000 0.424 104 V N 1.773 121.760 119.914 0.122 0.000 2.343 104 V HA -0.177 3.945 4.120 0.003 0.000 0.247 104 V C 2.515 178.778 176.094 0.282 0.000 1.051 104 V CA 1.100 63.534 62.300 0.223 0.000 1.036 104 V CB -0.362 31.478 31.823 0.029 0.000 0.654 104 V HN 0.300 nan 8.190 nan 0.000 0.451 105 L N -0.279 121.067 121.223 0.205 0.000 2.141 105 L HA -0.155 4.187 4.340 0.003 0.000 0.209 105 L C 2.591 179.578 176.870 0.194 0.000 1.094 105 L CA 1.540 56.542 54.840 0.271 0.000 0.763 105 L CB -0.575 41.600 42.059 0.194 0.000 0.908 105 L HN 0.328 nan 8.230 nan 0.000 0.437 106 K N 0.812 121.277 120.400 0.109 0.000 2.057 106 K HA -0.251 4.071 4.320 0.003 0.000 0.207 106 K C 2.282 178.905 176.600 0.038 0.000 1.049 106 K CA 1.550 57.866 56.287 0.048 0.000 0.931 106 K CB 0.034 32.547 32.500 0.020 0.000 0.714 106 K HN 0.112 nan 8.250 nan 0.000 0.440 107 R N -0.106 120.424 120.500 0.050 0.000 2.073 107 R HA -0.161 4.181 4.340 0.003 0.000 0.234 107 R C 2.268 178.617 176.300 0.082 0.000 1.134 107 R CA 1.598 57.684 56.100 -0.024 0.000 0.952 107 R CB -0.608 29.568 30.300 -0.207 0.000 0.850 107 R HN 0.236 nan 8.270 nan 0.000 0.433 108 F N 1.236 121.202 119.950 0.027 0.000 2.126 108 F HA -0.146 4.383 4.527 0.003 0.000 0.299 108 F C 1.542 177.347 175.800 0.009 0.000 1.096 108 F CA 1.528 59.548 58.000 0.033 0.000 1.255 108 F CB -0.515 38.527 39.000 0.072 0.000 0.997 108 F HN 0.052 nan 8.300 nan 0.000 0.479 109 L N 0.138 121.247 121.223 -0.190 0.000 2.201 109 L HA -0.173 4.169 4.340 0.003 0.000 0.212 109 L C 2.678 179.471 176.870 -0.128 0.000 1.105 109 L CA 1.259 55.935 54.840 -0.273 0.000 0.775 109 L CB -0.912 41.088 42.059 -0.100 0.000 0.913 109 L HN 0.310 nan 8.230 nan 0.000 0.440 110 S N -0.612 115.048 115.700 -0.067 0.000 2.402 110 S HA -0.172 4.300 4.470 0.003 0.000 0.229 110 S C 1.666 176.229 174.600 -0.062 0.000 1.021 110 S CA 1.028 59.197 58.200 -0.051 0.000 0.974 110 S CB -0.215 62.958 63.200 -0.045 0.000 0.800 110 S HN 0.511 nan 8.310 nan 0.000 0.484 111 E N 0.719 120.881 120.200 -0.063 0.000 2.086 111 E HA 0.115 4.467 4.350 0.003 0.000 0.190 111 E C 1.987 178.514 176.600 -0.120 0.000 0.975 111 E CA 0.639 57.005 56.400 -0.056 0.000 0.813 111 E CB -0.271 29.433 29.700 0.007 0.000 0.768 111 E HN 0.359 nan 8.360 nan 0.000 0.457 112 L N 1.011 122.101 121.223 -0.223 0.000 2.083 112 L HA -0.110 4.232 4.340 0.003 0.000 0.209 112 L C 2.249 178.870 176.870 -0.416 0.000 1.083 112 L CA 1.189 55.792 54.840 -0.395 0.000 0.752 112 L CB -0.279 41.340 42.059 -0.732 0.000 0.899 112 L HN 0.010 nan 8.230 nan 0.000 0.433 113 V N -0.724 119.046 119.914 -0.240 0.000 2.626 113 V HA -0.266 3.856 4.120 0.003 0.000 0.252 113 V C 2.467 178.511 176.094 -0.083 0.000 1.067 113 V CA 1.765 64.016 62.300 -0.082 0.000 1.081 113 V CB -0.381 31.493 31.823 0.086 0.000 0.686 113 V HN 0.550 nan 8.190 nan 0.000 0.468 114 K N -0.624 119.719 120.400 -0.094 0.000 2.097 114 K HA -0.070 4.251 4.320 0.003 0.000 0.205 114 K C 1.900 178.447 176.600 -0.089 0.000 1.050 114 K CA 1.494 57.740 56.287 -0.067 0.000 0.938 114 K CB -0.189 32.278 32.500 -0.055 0.000 0.718 114 K HN 0.459 nan 8.250 nan 0.000 0.442 115 V N 1.405 121.228 119.914 -0.152 0.000 2.591 115 V HA -0.104 4.018 4.120 0.003 0.000 0.249 115 V C 1.502 177.456 176.094 -0.232 0.000 1.053 115 V CA 1.194 63.391 62.300 -0.172 0.000 1.068 115 V CB -0.264 31.435 31.823 -0.207 0.000 0.689 115 V HN 0.242 nan 8.190 nan 0.000 0.462 116 L N 1.307 122.315 121.223 -0.357 0.000 3.073 116 L HA 0.234 4.576 4.340 0.003 0.000 0.242 116 L C 1.881 178.705 176.870 -0.076 0.000 1.317 116 L CA -0.013 54.526 54.840 -0.502 0.000 1.081 116 L CB -0.241 41.148 42.059 -1.118 0.000 1.456 116 L HN 0.441 nan 8.230 nan 0.000 0.525 117 E N 0.155 120.364 120.200 0.016 0.000 2.204 117 E HA -0.224 4.128 4.350 0.003 0.000 0.194 117 E C 0.636 177.333 176.600 0.162 0.000 0.989 117 E CA 1.416 57.867 56.400 0.085 0.000 0.824 117 E CB -0.028 29.700 29.700 0.047 0.000 0.756 117 E HN 0.564 nan 8.360 nan 0.000 0.477 118 D N -0.414 120.127 120.400 0.234 0.000 2.340 118 D HA -0.027 4.615 4.640 0.003 0.000 0.217 118 D C -0.505 175.989 176.300 0.323 0.000 1.081 118 D CA -0.343 53.797 54.000 0.234 0.000 0.842 118 D CB -0.396 40.508 40.800 0.173 0.000 0.934 118 D HN 0.133 nan 8.370 nan 0.000 0.511 119 W N 1.885 123.237 121.300 0.087 0.000 2.313 119 W HA 0.327 4.988 4.660 0.002 0.000 0.328 119 W C 0.455 177.052 176.519 0.131 0.000 1.197 119 W CA -0.824 56.595 57.345 0.124 0.000 1.235 119 W CB 0.480 30.055 29.460 0.191 0.000 1.158 119 W HN -0.204 nan 8.180 nan 0.000 0.578 120 D N 1.145 121.705 120.400 0.267 0.000 2.382 120 D HA 0.239 4.881 4.640 0.003 0.000 0.245 120 D C -0.673 175.709 176.300 0.137 0.000 1.120 120 D CA -0.028 54.064 54.000 0.153 0.000 0.890 120 D CB 2.020 42.867 40.800 0.078 0.000 1.201 120 D HN 0.139 nan 8.370 nan 0.000 0.433 121 V N 1.561 121.479 119.914 0.007 0.000 2.686 121 V HA 0.313 4.435 4.120 0.003 0.000 0.306 121 V C -1.107 174.901 176.094 -0.143 0.000 1.065 121 V CA -0.456 61.723 62.300 -0.202 0.000 0.894 121 V CB 2.021 33.578 31.823 -0.444 0.000 1.004 121 V HN 0.490 nan 8.190 nan 0.000 0.424 122 E N 5.478 125.593 120.200 -0.143 0.000 2.416 122 E HA 0.587 4.939 4.350 0.003 0.000 0.273 122 E C -1.491 175.074 176.600 -0.058 0.000 0.935 122 E CA -0.884 55.485 56.400 -0.053 0.000 0.784 122 E CB 3.231 32.982 29.700 0.086 0.000 1.301 122 E HN 0.576 nan 8.360 nan 0.000 0.454 123 I N 1.238 121.799 120.570 -0.015 0.000 2.474 123 I HA 0.317 4.489 4.170 0.003 0.000 0.294 123 I C -0.846 175.338 176.117 0.110 0.000 1.005 123 I CA -0.983 60.332 61.300 0.025 0.000 1.113 123 I CB 1.965 39.972 38.000 0.011 0.000 1.289 123 I HN 0.122 nan 8.210 nan 0.000 0.436 124 V N 5.078 125.061 119.914 0.115 0.000 2.444 124 V HA 0.404 4.526 4.120 0.003 0.000 0.294 124 V C -0.578 175.551 176.094 0.058 0.000 1.022 124 V CA -0.590 61.781 62.300 0.119 0.000 0.850 124 V CB 1.473 33.348 31.823 0.087 0.000 0.992 124 V HN 0.835 nan 8.190 nan 0.000 0.426 125 E N 2.538 122.758 120.200 0.034 0.000 2.238 125 E HA 0.792 5.144 4.350 0.003 0.000 0.267 125 E C -0.921 175.636 176.600 -0.073 0.000 0.887 125 E CA -0.634 55.709 56.400 -0.095 0.000 0.769 125 E CB 2.116 31.783 29.700 -0.055 0.000 1.187 125 E HN 0.424 nan 8.360 nan 0.000 0.416 126 T N 2.289 116.713 114.554 -0.216 0.000 2.841 126 T HA 0.505 4.857 4.350 0.003 0.000 0.285 126 T C -1.204 173.280 174.700 -0.360 0.000 0.991 126 T CA -0.679 61.323 62.100 -0.163 0.000 0.966 126 T CB 0.576 69.362 68.868 -0.138 0.000 0.962 126 T HN 0.520 nan 8.240 nan 0.000 0.438 127 H N 0.187 119.197 119.070 -0.100 0.000 2.949 127 H HA 0.485 5.043 4.556 0.004 0.000 0.356 127 H C -0.080 175.186 175.328 -0.104 0.000 1.212 127 H CA -0.959 55.029 56.048 -0.100 0.000 1.136 127 H CB 0.797 30.447 29.762 -0.187 0.000 1.869 127 H HN 0.859 nan 8.280 nan 0.000 0.556 128 H N -0.972 118.193 119.070 0.158 0.000 2.913 128 H HA 0.046 4.604 4.556 0.004 0.000 0.365 128 H C 1.239 176.559 175.328 -0.013 0.000 1.155 128 H CA -0.109 55.986 56.048 0.080 0.000 1.417 128 H CB 0.858 30.731 29.762 0.185 0.000 1.386 128 H HN 0.744 nan 8.280 nan 0.000 0.614 129 R N 0.611 121.031 120.500 -0.133 0.000 2.193 129 R HA -0.106 4.235 4.340 0.003 0.000 0.229 129 R C 0.362 176.444 176.300 -0.364 0.000 1.110 129 R CA 1.700 57.582 56.100 -0.364 0.000 0.988 129 R CB -0.373 29.590 30.300 -0.560 0.000 0.871 129 R HN 0.546 nan 8.270 nan 0.000 0.458 130 F N 1.294 121.380 119.950 0.226 0.000 2.765 130 F HA 0.258 4.786 4.527 0.001 0.000 0.302 130 F C 0.755 176.608 175.800 0.089 0.000 1.111 130 F CA -0.604 57.504 58.000 0.181 0.000 1.359 130 F CB -0.016 39.133 39.000 0.249 0.000 1.097 130 F HN -0.124 nan 8.300 nan 0.000 0.577 131 K N 2.099 122.492 120.400 -0.012 0.000 2.436 131 K HA -0.010 4.312 4.320 0.003 0.000 0.282 131 K C 0.921 177.505 176.600 -0.027 0.000 1.044 131 K CA 0.112 56.328 56.287 -0.118 0.000 1.028 131 K CB 0.567 32.831 32.500 -0.393 0.000 0.919 131 K HN 0.174 nan 8.250 nan 0.000 0.474 132 K N 2.029 122.441 120.400 0.020 0.000 2.167 132 K HA -0.071 4.250 4.320 0.003 0.000 0.203 132 K C 0.076 176.667 176.600 -0.015 0.000 1.052 132 K CA 1.022 57.320 56.287 0.018 0.000 0.956 132 K CB 0.081 32.602 32.500 0.036 0.000 0.735 132 K HN 0.725 nan 8.250 nan 0.000 0.451 133 D N 0.262 120.638 120.400 -0.040 0.000 2.193 133 D HA 0.386 5.027 4.640 0.003 0.000 0.244 133 D C -0.998 175.262 176.300 -0.067 0.000 1.064 133 D CA -0.586 53.387 54.000 -0.045 0.000 0.845 133 D CB 1.813 42.588 40.800 -0.041 0.000 1.148 133 D HN -0.025 nan 8.370 nan 0.000 0.464 134 A N 3.140 125.934 122.820 -0.042 0.000 2.422 134 A HA 0.641 4.963 4.320 0.003 0.000 0.302 134 A C -2.531 175.040 177.584 -0.021 0.000 1.041 134 A CA -1.123 50.894 52.037 -0.035 0.000 0.708 134 A CB 1.163 20.148 19.000 -0.025 0.000 1.257 134 A HN 0.592 nan 8.150 nan 0.000 0.414 135 P HA 0.344 nan 4.420 nan 0.000 0.274 135 P C 0.350 177.646 177.300 -0.007 0.000 1.237 135 P CA -0.124 62.975 63.100 -0.001 0.000 0.793 135 P CB 0.824 32.528 31.700 0.007 0.000 0.977 136 S N -0.333 115.370 115.700 0.006 0.000 2.576 136 S HA 0.137 4.609 4.470 0.003 0.000 0.272 136 S C 1.640 176.269 174.600 0.048 0.000 1.352 136 S CA 0.076 58.267 58.200 -0.014 0.000 1.021 136 S CB 0.210 63.442 63.200 0.054 0.000 0.887 136 S HN 0.658 nan 8.310 nan 0.000 0.542 137 G N 0.998 109.814 108.800 0.026 0.000 2.432 137 G HA2 -0.121 3.841 3.960 0.003 0.000 0.219 137 G HA3 -0.121 3.841 3.960 0.003 0.000 0.219 137 G C 1.252 176.168 174.900 0.028 0.000 1.135 137 G CA 1.034 46.150 45.100 0.026 0.000 0.767 137 G HN 0.759 nan 8.290 nan 0.000 0.550 138 T N 1.554 116.131 114.554 0.038 0.000 2.788 138 T HA 0.023 4.375 4.350 0.003 0.000 0.268 138 T C 2.815 177.445 174.700 -0.116 0.000 1.044 138 T CA 1.402 63.438 62.100 -0.106 0.000 1.139 138 T CB -0.300 68.370 68.868 -0.329 0.000 0.867 138 T HN 0.369 nan 8.240 nan 0.000 0.454 139 A N 1.180 124.039 122.820 0.066 0.000 1.902 139 A HA -0.016 4.306 4.320 0.003 0.000 0.217 139 A C 2.264 179.870 177.584 0.035 0.000 1.181 139 A CA 1.166 53.278 52.037 0.124 0.000 0.623 139 A CB -0.740 18.386 19.000 0.209 0.000 0.818 139 A HN 0.533 nan 8.150 nan 0.000 0.443 140 I N -0.614 119.971 120.570 0.025 0.000 2.226 140 I HA -0.208 3.964 4.170 0.003 0.000 0.245 140 I C 2.166 178.279 176.117 -0.006 0.000 1.100 140 I CA 0.676 61.978 61.300 0.005 0.000 1.374 140 I CB -0.293 37.710 38.000 0.005 0.000 1.057 140 I HN 0.206 nan 8.210 nan 0.000 0.413 141 L N 0.320 121.536 121.223 -0.012 0.000 2.046 141 L HA -0.162 4.180 4.340 0.003 0.000 0.208 141 L C 2.418 179.273 176.870 -0.025 0.000 1.077 141 L CA 1.816 56.645 54.840 -0.018 0.000 0.747 141 L CB -1.110 40.937 42.059 -0.020 0.000 0.896 141 L HN 0.240 nan 8.230 nan 0.000 0.432 142 L N -0.942 120.261 121.223 -0.034 0.000 2.056 142 L HA -0.212 4.130 4.340 0.003 0.000 0.207 142 L C 2.482 179.339 176.870 -0.022 0.000 1.078 142 L CA 1.208 56.032 54.840 -0.028 0.000 0.749 142 L CB -0.515 41.528 42.059 -0.027 0.000 0.901 142 L HN 0.362 nan 8.230 nan 0.000 0.433 143 E N 0.096 120.284 120.200 -0.020 0.000 2.118 143 E HA -0.281 4.071 4.350 0.003 0.000 0.195 143 E C 2.322 178.910 176.600 -0.020 0.000 0.992 143 E CA 1.628 58.013 56.400 -0.025 0.000 0.804 143 E CB 0.044 29.730 29.700 -0.023 0.000 0.741 143 E HN 0.381 nan 8.360 nan 0.000 0.458 144 S N -0.119 115.571 115.700 -0.017 0.000 2.383 144 S HA -0.089 4.383 4.470 0.003 0.000 0.227 144 S C 2.113 176.703 174.600 -0.017 0.000 1.026 144 S CA 1.136 59.326 58.200 -0.016 0.000 0.981 144 S CB -0.203 62.989 63.200 -0.014 0.000 0.818 144 S HN 0.388 nan 8.310 nan 0.000 0.472 145 A N 1.614 124.423 122.820 -0.018 0.000 1.933 145 A HA 0.108 4.430 4.320 0.003 0.000 0.218 145 A C 2.191 179.767 177.584 -0.014 0.000 1.175 145 A CA 1.451 53.477 52.037 -0.019 0.000 0.628 145 A CB -0.836 18.154 19.000 -0.017 0.000 0.814 145 A HN 0.609 nan 8.150 nan 0.000 0.444 146 L N -1.059 120.158 121.223 -0.009 0.000 2.465 146 L HA 0.071 4.412 4.340 0.003 0.000 0.224 146 L C 1.794 178.667 176.870 0.005 0.000 1.145 146 L CA 0.545 55.389 54.840 0.006 0.000 0.834 146 L CB -0.514 41.542 42.059 -0.006 0.000 0.944 146 L HN 0.596 nan 8.230 nan 0.000 0.451 147 G N 1.145 109.941 108.800 -0.006 0.000 2.168 147 G HA2 -0.308 3.654 3.960 0.003 0.000 0.257 147 G HA3 -0.308 3.654 3.960 0.003 0.000 0.257 147 G C 0.164 175.063 174.900 -0.003 0.000 0.997 147 G CA 0.881 45.978 45.100 -0.006 0.000 0.708 147 G HN 0.561 nan 8.290 nan 0.000 0.520 148 K N -2.086 118.312 120.400 -0.005 0.000 2.607 148 K HA 0.656 4.978 4.320 0.003 0.000 0.287 148 K C -0.686 175.906 176.600 -0.014 0.000 0.996 148 K CA -0.458 55.826 56.287 -0.005 0.000 0.876 148 K CB 0.689 33.191 32.500 0.004 0.000 1.496 148 K HN 0.380 nan 8.250 nan 0.000 0.415 149 S N 0.751 116.442 115.700 -0.014 0.000 2.531 149 S HA 0.391 4.863 4.470 0.003 0.000 0.279 149 S C -0.279 174.303 174.600 -0.030 0.000 1.305 149 S CA -0.366 57.821 58.200 -0.023 0.000 1.058 149 S CB 0.121 63.309 63.200 -0.020 0.000 0.899 149 S HN 0.641 nan 8.310 nan 0.000 0.493 150 V N 3.247 123.134 119.914 -0.046 0.000 2.925 150 V HA 0.728 4.850 4.120 0.003 0.000 0.311 150 V C -2.943 173.098 176.094 -0.088 0.000 1.104 150 V CA -2.751 59.513 62.300 -0.061 0.000 0.954 150 V CB 1.141 32.917 31.823 -0.078 0.000 1.022 150 V HN 0.637 nan 8.190 nan 0.000 0.427 151 P HA 0.324 nan 4.420 nan 0.000 0.261 151 P C -0.692 176.422 177.300 -0.309 0.000 1.183 151 P CA 0.627 63.602 63.100 -0.209 0.000 0.761 151 P CB 0.075 31.675 31.700 -0.166 0.000 0.785 152 I N 4.271 124.634 120.570 -0.346 0.000 2.406 152 I HA 0.276 4.448 4.170 0.003 0.000 0.290 152 I C 0.405 176.292 176.117 -0.384 0.000 0.999 152 I CA -0.711 60.424 61.300 -0.276 0.000 1.124 152 I CB 1.192 39.132 38.000 -0.100 0.000 1.289 152 I HN 0.320 nan 8.210 nan 0.000 0.441 153 H N 4.490 123.565 119.070 0.008 0.000 2.481 153 H HA 0.434 4.991 4.556 0.002 0.000 0.333 153 H C -0.829 174.503 175.328 0.007 0.000 1.066 153 H CA -0.687 55.363 56.048 0.003 0.000 1.209 153 H CB 1.892 31.652 29.762 -0.003 0.000 1.445 153 H HN 0.413 nan 8.280 nan 0.000 0.488 154 S N 4.014 119.776 115.700 0.102 0.000 2.566 154 S HA 0.296 4.768 4.470 0.003 0.000 0.324 154 S C -0.057 174.569 174.600 0.044 0.000 1.081 154 S CA -0.723 57.514 58.200 0.061 0.000 1.105 154 S CB 0.585 63.805 63.200 0.033 0.000 0.981 154 S HN 0.266 nan 8.310 nan 0.000 0.464 155 L N 3.598 124.839 121.223 0.032 0.000 2.307 155 L HA 0.547 4.889 4.340 0.003 0.000 0.282 155 L C 0.540 177.408 176.870 -0.003 0.000 1.051 155 L CA -0.156 54.687 54.840 0.006 0.000 0.804 155 L CB 0.529 42.583 42.059 -0.008 0.000 1.197 155 L HN 0.380 nan 8.230 nan 0.000 0.431 156 R N 3.349 123.834 120.500 -0.024 0.000 2.363 156 R HA 0.556 4.898 4.340 0.003 0.000 0.297 156 R C -1.453 174.808 176.300 -0.065 0.000 1.208 156 R CA -0.428 55.643 56.100 -0.049 0.000 1.121 156 R CB 1.224 31.486 30.300 -0.062 0.000 1.124 156 R HN 0.442 nan 8.270 nan 0.000 0.561 157 V N -1.133 118.750 119.914 -0.051 0.000 2.686 157 V HA 0.834 4.955 4.120 0.003 0.000 0.306 157 V C 0.865 176.941 176.094 -0.030 0.000 1.065 157 V CA -0.293 61.978 62.300 -0.049 0.000 0.894 157 V CB 1.592 33.396 31.823 -0.033 0.000 1.004 157 V HN 0.772 nan 8.190 nan 0.000 0.424 158 G N 3.713 112.482 108.800 -0.052 0.000 2.634 158 G HA2 -0.068 3.894 3.960 0.003 0.000 0.309 158 G HA3 -0.068 3.894 3.960 0.003 0.000 0.309 158 G C 0.818 175.750 174.900 0.053 0.000 1.265 158 G CA 0.646 45.738 45.100 -0.014 0.000 0.998 158 G HN 2.263 nan 8.290 nan 0.000 0.551 159 G N -1.041 107.817 108.800 0.095 0.000 3.690 159 G HA2 0.508 4.470 3.960 0.003 0.000 0.283 159 G HA3 0.508 4.470 3.960 0.003 0.000 0.283 159 G C 0.269 175.262 174.900 0.156 0.000 1.057 159 G CA 0.756 45.950 45.100 0.157 0.000 0.821 159 G HN 1.135 nan 8.290 nan 0.000 0.526 160 V N 1.912 121.908 119.914 0.137 0.000 2.475 160 V HA 0.003 4.125 4.120 0.003 0.000 0.292 160 V C -0.670 175.516 176.094 0.153 0.000 1.003 160 V CA -0.433 61.917 62.300 0.083 0.000 1.120 160 V CB 1.407 33.234 31.823 0.006 0.000 0.937 160 V HN 0.177 nan 8.190 nan 0.000 0.476 161 P HA 0.003 nan 4.420 nan 0.000 0.215 161 P C 0.615 178.012 177.300 0.162 0.000 1.153 161 P CA 1.485 64.692 63.100 0.178 0.000 0.853 161 P CB 0.166 31.931 31.700 0.108 0.000 0.788 162 G N -0.599 108.167 108.800 -0.056 0.000 1.834 162 G HA2 0.182 4.144 3.960 0.003 0.000 0.247 162 G HA3 0.182 4.144 3.960 0.003 0.000 0.247 162 G C -2.092 172.687 174.900 -0.200 0.000 1.691 162 G CA -0.642 44.253 45.100 -0.341 0.000 0.922 162 G HN -0.210 nan 8.290 nan 0.000 0.682 163 D N 0.942 121.114 120.400 -0.380 0.000 2.248 163 D HA 0.672 5.314 4.640 0.003 0.000 0.246 163 D C -0.420 175.668 176.300 -0.354 0.000 1.027 163 D CA -0.045 53.844 54.000 -0.185 0.000 0.853 163 D CB 1.486 42.202 40.800 -0.141 0.000 1.243 163 D HN 0.478 nan 8.370 nan 0.000 0.462 164 H N -0.943 118.180 119.070 0.087 0.000 2.667 164 H HA 0.619 5.176 4.556 0.003 0.000 0.353 164 H C -0.882 174.506 175.328 0.100 0.000 1.072 164 H CA -0.812 55.297 56.048 0.102 0.000 1.214 164 H CB 1.692 31.532 29.762 0.130 0.000 1.600 164 H HN -0.046 nan 8.280 nan 0.000 0.527 165 V N 3.600 123.614 119.914 0.167 0.000 2.531 165 V HA 0.335 4.457 4.120 0.003 0.000 0.301 165 V C -0.552 175.596 176.094 0.090 0.000 1.034 165 V CA -0.867 61.506 62.300 0.121 0.000 0.865 165 V CB 1.917 33.788 31.823 0.080 0.000 0.995 165 V HN 0.543 nan 8.190 nan 0.000 0.424 166 V N 5.305 125.262 119.914 0.073 0.000 2.347 166 V HA 0.456 4.578 4.120 0.003 0.000 0.280 166 V C -0.103 175.964 176.094 -0.045 0.000 1.021 166 V CA -0.618 61.658 62.300 -0.040 0.000 0.847 166 V CB 1.553 33.333 31.823 -0.072 0.000 0.990 166 V HN 0.599 nan 8.190 nan 0.000 0.444 167 V N 5.843 125.688 119.914 -0.115 0.000 2.370 167 V HA 0.507 4.629 4.120 0.003 0.000 0.283 167 V C -0.511 175.516 176.094 -0.113 0.000 1.023 167 V CA -0.326 61.967 62.300 -0.013 0.000 0.857 167 V CB 1.070 32.911 31.823 0.031 0.000 0.985 167 V HN 0.656 nan 8.190 nan 0.000 0.443 168 F N 2.553 122.596 119.950 0.155 0.000 2.469 168 F HA 0.812 5.342 4.527 0.005 0.000 0.332 168 F C 0.766 176.802 175.800 0.393 0.000 1.103 168 F CA -0.385 57.774 58.000 0.265 0.000 0.979 168 F CB 2.237 41.373 39.000 0.227 0.000 1.137 168 F HN 0.575 nan 8.300 nan 0.000 0.463 169 G N 2.246 111.349 108.800 0.504 0.000 2.638 169 G HA2 0.506 4.468 3.960 0.003 0.000 0.302 169 G HA3 0.506 4.468 3.960 0.003 0.000 0.302 169 G C -1.730 173.062 174.900 -0.180 0.000 1.365 169 G CA -0.736 44.473 45.100 0.182 0.000 0.987 169 G HN 0.604 nan 8.290 nan 0.000 0.495 170 N N 0.347 118.638 118.700 -0.681 0.000 2.966 170 N HA 0.344 5.086 4.740 0.003 0.000 0.314 170 N C 1.061 176.328 175.510 -0.405 0.000 1.397 170 N CA -1.042 51.573 53.050 -0.724 0.000 0.776 170 N CB 0.654 38.375 38.487 -1.277 0.000 1.576 170 N HN 0.166 nan 8.380 nan 0.000 0.592 171 I N -0.496 119.891 120.570 -0.306 0.000 2.264 171 I HA -0.081 4.091 4.170 0.003 0.000 0.248 171 I C 1.689 177.715 176.117 -0.152 0.000 1.111 171 I CA 1.907 63.101 61.300 -0.178 0.000 1.382 171 I CB -1.561 36.360 38.000 -0.131 0.000 1.060 171 I HN 0.844 nan 8.210 nan 0.000 0.418 172 G N 0.088 108.776 108.800 -0.187 0.000 3.062 172 G HA2 0.180 4.142 3.960 0.003 0.000 0.228 172 G HA3 0.180 4.142 3.960 0.003 0.000 0.228 172 G C 0.255 175.094 174.900 -0.101 0.000 1.094 172 G CA -0.092 44.937 45.100 -0.117 0.000 0.782 172 G HN 0.434 nan 8.290 nan 0.000 0.541 173 E N -0.701 119.395 120.200 -0.174 0.000 2.412 173 E HA 0.535 4.887 4.350 0.003 0.000 0.279 173 E C -1.641 174.935 176.600 -0.039 0.000 0.984 173 E CA -0.767 55.590 56.400 -0.071 0.000 0.788 173 E CB 1.744 31.462 29.700 0.031 0.000 1.277 173 E HN -0.041 nan 8.360 nan 0.000 0.455 174 T N 1.144 115.783 114.554 0.143 0.000 2.893 174 T HA 0.584 4.935 4.350 0.003 0.000 0.293 174 T C -0.591 174.306 174.700 0.328 0.000 1.027 174 T CA -0.565 61.682 62.100 0.246 0.000 0.988 174 T CB 0.914 69.868 68.868 0.142 0.000 1.043 174 T HN 0.310 nan 8.240 nan 0.000 0.461 175 I N 2.257 123.070 120.570 0.405 0.000 2.498 175 I HA 0.406 4.578 4.170 0.003 0.000 0.290 175 I C -0.350 175.947 176.117 0.300 0.000 1.032 175 I CA -0.751 60.730 61.300 0.301 0.000 1.073 175 I CB 2.145 40.267 38.000 0.205 0.000 1.251 175 I HN 0.556 nan 8.210 nan 0.000 0.426 176 E N 6.627 126.958 120.200 0.218 0.000 2.210 176 E HA 0.520 4.872 4.350 0.003 0.000 0.266 176 E C -1.192 175.524 176.600 0.193 0.000 0.883 176 E CA -0.813 55.702 56.400 0.191 0.000 0.761 176 E CB 2.750 32.530 29.700 0.133 0.000 1.156 176 E HN 0.290 nan 8.360 nan 0.000 0.412 177 I N 3.079 123.774 120.570 0.209 0.000 2.355 177 I HA 0.296 4.468 4.170 0.003 0.000 0.288 177 I C -0.137 176.092 176.117 0.188 0.000 0.999 177 I CA -0.677 60.758 61.300 0.224 0.000 1.163 177 I CB 0.747 38.901 38.000 0.256 0.000 1.316 177 I HN 0.372 nan 8.210 nan 0.000 0.454 178 K N 5.164 125.668 120.400 0.173 0.000 2.259 178 K HA 0.479 4.801 4.320 0.003 0.000 0.252 178 K C -0.672 176.046 176.600 0.197 0.000 0.936 178 K CA -0.758 55.626 56.287 0.161 0.000 0.810 178 K CB 2.712 35.273 32.500 0.102 0.000 1.143 178 K HN 0.509 nan 8.250 nan 0.000 0.427 179 H N 2.693 121.836 119.070 0.122 0.000 2.529 179 H HA 0.315 4.872 4.556 0.003 0.000 0.348 179 H C -1.345 174.041 175.328 0.096 0.000 1.079 179 H CA -0.662 55.454 56.048 0.113 0.000 1.198 179 H CB 1.698 31.542 29.762 0.138 0.000 1.521 179 H HN 0.559 nan 8.280 nan 0.000 0.514 180 R N 3.646 123.867 120.500 -0.465 0.000 2.439 180 R HA 0.554 4.896 4.340 0.003 0.000 0.310 180 R C -1.399 174.630 176.300 -0.452 0.000 0.955 180 R CA -0.754 55.166 56.100 -0.300 0.000 0.853 180 R CB 1.173 31.373 30.300 -0.167 0.000 1.171 180 R HN 0.623 nan 8.270 nan 0.000 0.449 181 A N 5.672 128.385 122.820 -0.178 0.000 2.347 181 A HA 0.244 4.566 4.320 0.003 0.000 0.287 181 A C 1.031 178.572 177.584 -0.072 0.000 1.199 181 A CA -0.483 51.506 52.037 -0.079 0.000 0.851 181 A CB 0.034 19.071 19.000 0.061 0.000 1.118 181 A HN 0.952 nan 8.150 nan 0.000 0.525 182 I N 1.853 122.371 120.570 -0.086 0.000 2.439 182 I HA -0.064 4.108 4.170 0.003 0.000 0.251 182 I C 1.207 177.308 176.117 -0.027 0.000 1.139 182 I CA 1.647 62.914 61.300 -0.054 0.000 1.438 182 I CB -0.092 37.876 38.000 -0.054 0.000 1.085 182 I HN 0.845 nan 8.210 nan 0.000 0.427 183 S N -1.292 114.387 115.700 -0.035 0.000 2.690 183 S HA 0.158 4.629 4.470 0.003 0.000 0.264 183 S C 0.345 174.921 174.600 -0.039 0.000 1.040 183 S CA -0.814 57.381 58.200 -0.008 0.000 0.869 183 S CB 0.798 63.998 63.200 -0.000 0.000 1.132 183 S HN 0.098 nan 8.310 nan 0.000 0.474 184 R N 0.160 120.689 120.500 0.047 0.000 2.200 184 R HA -0.051 4.290 4.340 0.003 0.000 0.234 184 R C 1.526 177.860 176.300 0.056 0.000 1.127 184 R CA 2.143 58.330 56.100 0.145 0.000 0.989 184 R CB -1.118 29.280 30.300 0.163 0.000 0.869 184 R HN 0.780 nan 8.270 nan 0.000 0.459 185 T N 0.014 114.564 114.554 -0.007 0.000 2.849 185 T HA -0.143 4.209 4.350 0.003 0.000 0.270 185 T C 1.705 176.380 174.700 -0.041 0.000 1.066 185 T CA 1.188 63.281 62.100 -0.013 0.000 1.130 185 T CB -0.251 68.610 68.868 -0.012 0.000 0.864 185 T HN 0.147 nan 8.240 nan 0.000 0.481 186 V N 0.881 120.708 119.914 -0.145 0.000 2.392 186 V HA -0.175 3.947 4.120 0.003 0.000 0.249 186 V C 1.891 177.925 176.094 -0.101 0.000 1.059 186 V CA 1.750 63.943 62.300 -0.178 0.000 1.051 186 V CB -0.677 30.952 31.823 -0.324 0.000 0.658 186 V HN 0.466 nan 8.190 nan 0.000 0.455 187 F N 0.756 120.781 119.950 0.124 0.000 2.293 187 F HA 0.188 4.717 4.527 0.002 0.000 0.297 187 F C 2.429 178.225 175.800 -0.007 0.000 1.089 187 F CA 1.019 59.107 58.000 0.145 0.000 1.377 187 F CB -1.296 37.799 39.000 0.160 0.000 1.051 187 F HN 0.217 nan 8.300 nan 0.000 0.511 188 A N 0.412 123.280 122.820 0.079 0.000 1.930 188 A HA -0.082 4.240 4.320 0.003 0.000 0.217 188 A C 2.288 179.911 177.584 0.064 0.000 1.175 188 A CA 1.120 53.146 52.037 -0.019 0.000 0.627 188 A CB -0.774 18.213 19.000 -0.022 0.000 0.815 188 A HN 0.238 nan 8.150 nan 0.000 0.443 189 I N -0.005 120.604 120.570 0.066 0.000 2.179 189 I HA -0.210 3.962 4.170 0.003 0.000 0.242 189 I C 2.693 178.886 176.117 0.126 0.000 1.088 189 I CA 1.667 63.005 61.300 0.065 0.000 1.357 189 I CB -1.702 36.333 38.000 0.058 0.000 1.051 189 I HN 0.381 nan 8.210 nan 0.000 0.409 190 G N 0.643 109.577 108.800 0.223 0.000 2.446 190 G HA2 -0.253 3.709 3.960 0.003 0.000 0.217 190 G HA3 -0.253 3.709 3.960 0.003 0.000 0.217 190 G C 1.850 176.852 174.900 0.170 0.000 1.168 190 G CA 1.046 46.387 45.100 0.401 0.000 0.771 190 G HN 0.501 nan 8.290 nan 0.000 0.551 191 A N 0.237 122.985 122.820 -0.120 0.000 1.933 191 A HA 0.089 4.411 4.320 0.003 0.000 0.218 191 A C 2.346 179.969 177.584 0.064 0.000 1.175 191 A CA 1.676 53.563 52.037 -0.248 0.000 0.628 191 A CB -0.399 18.498 19.000 -0.171 0.000 0.814 191 A HN 0.446 nan 8.150 nan 0.000 0.444 192 L N 0.293 121.538 121.223 0.037 0.000 2.017 192 L HA -0.152 4.190 4.340 0.003 0.000 0.208 192 L C 2.324 179.105 176.870 -0.147 0.000 1.073 192 L CA 2.759 57.409 54.840 -0.317 0.000 0.745 192 L CB -0.642 41.161 42.059 -0.427 0.000 0.894 192 L HN 0.496 nan 8.230 nan 0.000 0.432 193 K N -0.610 119.803 120.400 0.021 0.000 2.063 193 K HA -0.170 4.151 4.320 0.003 0.000 0.208 193 K C 1.946 178.658 176.600 0.186 0.000 1.048 193 K CA 1.477 57.827 56.287 0.105 0.000 0.928 193 K CB -0.291 32.313 32.500 0.174 0.000 0.713 193 K HN 0.423 nan 8.250 nan 0.000 0.442 194 A N 1.001 123.973 122.820 0.254 0.000 1.933 194 A HA -0.058 4.264 4.320 0.003 0.000 0.218 194 A C 2.348 180.069 177.584 0.228 0.000 1.175 194 A CA 1.737 53.949 52.037 0.292 0.000 0.628 194 A CB -0.798 18.410 19.000 0.346 0.000 0.814 194 A HN 0.513 nan 8.150 nan 0.000 0.444 195 A N -0.082 122.819 122.820 0.134 0.000 1.877 195 A HA -0.174 4.148 4.320 0.003 0.000 0.216 195 A C 1.932 179.528 177.584 0.021 0.000 1.186 195 A CA 1.646 53.738 52.037 0.091 0.000 0.620 195 A CB -0.524 18.543 19.000 0.112 0.000 0.822 195 A HN 0.631 nan 8.150 nan 0.000 0.443 196 E N -1.449 118.737 120.200 -0.022 0.000 2.106 196 E HA -0.138 4.214 4.350 0.003 0.000 0.192 196 E C 1.751 178.372 176.600 0.035 0.000 0.984 196 E CA 1.080 57.464 56.400 -0.027 0.000 0.806 196 E CB -0.270 29.410 29.700 -0.034 0.000 0.750 196 E HN 0.700 nan 8.360 nan 0.000 0.458 197 F N 1.633 121.559 119.950 -0.040 0.000 2.095 197 F HA -0.212 4.317 4.527 0.004 0.000 0.298 197 F C 1.927 177.660 175.800 -0.112 0.000 1.104 197 F CA 1.390 59.354 58.000 -0.059 0.000 1.232 197 F CB -0.088 38.897 39.000 -0.026 0.000 0.987 197 F HN -0.084 nan 8.300 nan 0.000 0.475 198 L N 0.103 121.360 121.223 0.057 0.000 2.201 198 L HA -0.083 4.259 4.340 0.003 0.000 0.212 198 L C 0.644 177.439 176.870 -0.126 0.000 1.105 198 L CA -0.045 54.757 54.840 -0.063 0.000 0.775 198 L CB -0.594 41.517 42.059 0.087 0.000 0.913 198 L HN -0.166 nan 8.230 nan 0.000 0.440 199 V N 1.262 121.122 119.914 -0.089 0.000 2.539 199 V HA 0.055 4.177 4.120 0.003 0.000 0.300 199 V C 1.402 177.430 176.094 -0.110 0.000 1.019 199 V CA 1.258 63.516 62.300 -0.071 0.000 1.160 199 V CB 0.022 31.815 31.823 -0.051 0.000 0.901 199 V HN 0.673 nan 8.190 nan 0.000 0.481 200 G N 3.765 112.523 108.800 -0.070 0.000 2.179 200 G HA2 -0.221 3.741 3.960 0.003 0.000 0.260 200 G HA3 -0.221 3.741 3.960 0.003 0.000 0.260 200 G C 0.344 175.193 174.900 -0.086 0.000 0.977 200 G CA 0.052 45.112 45.100 -0.068 0.000 0.641 200 G HN 0.553 nan 8.290 nan 0.000 0.533 201 K N 1.305 121.626 120.400 -0.132 0.000 2.202 201 K HA 0.331 4.653 4.320 0.003 0.000 0.264 201 K C 0.231 176.849 176.600 0.030 0.000 1.010 201 K CA -0.487 55.724 56.287 -0.127 0.000 0.940 201 K CB 0.448 32.739 32.500 -0.349 0.000 0.983 201 K HN 0.207 nan 8.250 nan 0.000 0.475 202 D N 2.600 123.068 120.400 0.114 0.000 2.382 202 D HA 0.110 4.752 4.640 0.003 0.000 0.240 202 D C -2.033 174.400 176.300 0.221 0.000 1.146 202 D CA -1.176 52.910 54.000 0.144 0.000 0.897 202 D CB 0.125 41.008 40.800 0.138 0.000 1.197 202 D HN 0.205 nan 8.370 nan 0.000 0.432 203 P HA 0.249 nan 4.420 nan 0.000 0.268 203 P C 0.156 177.528 177.300 0.120 0.000 1.208 203 P CA -0.010 63.177 63.100 0.145 0.000 0.777 203 P CB 0.632 32.382 31.700 0.083 0.000 0.875 204 G N 0.803 109.666 108.800 0.105 0.000 2.361 204 G HA2 0.183 4.145 3.960 0.003 0.000 0.331 204 G HA3 0.183 4.145 3.960 0.003 0.000 0.331 204 G C -1.303 173.584 174.900 -0.022 0.000 1.324 204 G CA -0.893 44.185 45.100 -0.037 0.000 0.984 204 G HN 0.368 nan 8.290 nan 0.000 0.586 205 M N 0.459 119.992 119.600 -0.111 0.000 2.144 205 M HA 0.457 4.939 4.480 0.003 0.000 0.356 205 M C -1.128 175.080 176.300 -0.154 0.000 1.217 205 M CA -0.204 55.078 55.300 -0.030 0.000 1.087 205 M CB 0.841 33.427 32.600 -0.024 0.000 1.609 205 M HN 0.479 nan 8.290 nan 0.000 0.467 206 Y N 0.400 120.767 120.300 0.111 0.000 2.377 206 Y HA 0.339 4.890 4.550 0.003 0.000 0.339 206 Y C 0.842 176.779 175.900 0.062 0.000 1.011 206 Y CA -0.867 57.302 58.100 0.115 0.000 1.093 206 Y CB 1.470 40.064 38.460 0.224 0.000 1.201 206 Y HN 0.683 nan 8.280 nan 0.000 0.455 207 S N 2.136 117.927 115.700 0.152 0.000 2.580 207 S HA 0.085 4.557 4.470 0.003 0.000 0.274 207 S C 0.749 175.425 174.600 0.127 0.000 1.329 207 S CA -0.579 57.679 58.200 0.096 0.000 1.036 207 S CB 0.467 63.690 63.200 0.038 0.000 0.919 207 S HN 0.661 nan 8.310 nan 0.000 0.515 208 F N 1.574 121.491 119.950 -0.056 0.000 2.202 208 F HA -0.050 4.479 4.527 0.003 0.000 0.301 208 F C 2.240 178.029 175.800 -0.018 0.000 1.082 208 F CA 1.701 59.667 58.000 -0.057 0.000 1.313 208 F CB -0.624 38.294 39.000 -0.136 0.000 1.024 208 F HN 0.959 nan 8.300 nan 0.000 0.495 209 E N 0.398 120.588 120.200 -0.017 0.000 2.085 209 E HA -0.278 4.073 4.350 0.003 0.000 0.194 209 E C 2.116 178.752 176.600 0.060 0.000 0.994 209 E CA 1.616 58.022 56.400 0.009 0.000 0.801 209 E CB -0.311 29.381 29.700 -0.012 0.000 0.743 209 E HN 0.740 nan 8.360 nan 0.000 0.453 210 E N -0.115 120.084 120.200 -0.002 0.000 2.285 210 E HA -0.098 4.254 4.350 0.003 0.000 0.194 210 E C 2.046 178.500 176.600 -0.243 0.000 0.997 210 E CA 0.824 57.224 56.400 -0.000 0.000 0.845 210 E CB 0.037 29.793 29.700 0.093 0.000 0.782 210 E HN 0.125 nan 8.360 nan 0.000 0.491 211 V N 1.745 121.357 119.914 -0.503 0.000 2.295 211 V HA -0.256 3.866 4.120 0.003 0.000 0.246 211 V C 2.348 178.217 176.094 -0.375 0.000 1.049 211 V CA 1.782 63.607 62.300 -0.792 0.000 1.024 211 V CB -0.371 31.192 31.823 -0.435 0.000 0.648 211 V HN 0.319 nan 8.190 nan 0.000 0.447 212 I N -1.876 118.484 120.570 -0.349 0.000 2.584 212 I HA -0.067 4.104 4.170 0.003 0.000 0.255 212 I C 1.716 177.598 176.117 -0.393 0.000 1.145 212 I CA 1.457 62.517 61.300 -0.401 0.000 1.462 212 I CB -0.062 37.607 38.000 -0.551 0.000 1.102 212 I HN 0.217 nan 8.210 nan 0.000 0.433 213 F N 0.244 120.109 119.950 -0.141 0.000 2.682 213 F HA 0.352 4.881 4.527 0.003 0.000 0.308 213 F C 1.701 177.491 175.800 -0.017 0.000 1.093 213 F CA 0.102 58.059 58.000 -0.071 0.000 1.244 213 F CB 0.366 39.326 39.000 -0.068 0.000 1.052 213 F HN 0.054 nan 8.300 nan 0.000 0.573 214 G N 1.224 110.116 108.800 0.154 0.000 2.283 214 G HA2 -0.084 3.878 3.960 0.003 0.000 0.280 214 G HA3 -0.084 3.878 3.960 0.003 0.000 0.280 214 G C 0.968 175.975 174.900 0.177 0.000 1.029 214 G CA 0.296 45.508 45.100 0.187 0.000 0.840 214 G HN 0.951 nan 8.290 nan 0.000 0.505 215 G N 0.000 108.899 108.800 0.165 0.000 5.446 215 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 215 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 215 G CA 0.000 45.166 45.100 0.110 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925