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 3g5k_1_B DATA FIRST_RESID 3 DATA SEQUENCE HMSFSHVCQV GDPVLRGVAA PVERAQLGGP ELQRLTQRLV QVMRRRRCVG DATA SEQUENCE LSAPQLGVPR QVLALELPEA LCRECPPRQR ALRQMEPFPL RVFVNPSLRV DATA SEQUENCE LDSRLVTFPE GCESVAGFLA CVPRFQAVQI SGLDPNGEQV VWQASGWAAR DATA SEQUENCE IIQHEMDHLQ GCLFIDKMDS RTFTNVYWMK VND 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.303 175.328 -0.041 0.000 0.993 3 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 3 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 4 M N 0.772 120.258 119.600 -0.189 0.000 2.393 4 M HA 0.564 5.041 4.480 -0.004 0.000 0.316 4 M C -0.812 175.432 176.300 -0.092 0.000 1.087 4 M CA -0.285 54.893 55.300 -0.203 0.000 0.937 4 M CB 2.233 34.644 32.600 -0.316 0.000 1.668 4 M HN 0.342 nan 8.290 nan 0.000 0.438 5 S N 1.224 116.824 115.700 -0.166 0.000 2.720 5 S HA 0.819 5.286 4.470 -0.004 0.000 0.287 5 S C -1.818 172.633 174.600 -0.248 0.000 1.168 5 S CA -0.630 57.533 58.200 -0.062 0.000 0.832 5 S CB 1.066 64.275 63.200 0.014 0.000 1.166 5 S HN 0.462 nan 8.310 nan 0.000 0.493 6 F N 1.188 121.161 119.950 0.039 0.000 2.507 6 F HA 0.724 5.248 4.527 -0.004 0.000 0.327 6 F C 0.543 176.387 175.800 0.074 0.000 1.068 6 F CA -0.339 57.690 58.000 0.048 0.000 0.965 6 F CB 2.170 41.195 39.000 0.041 0.000 1.192 6 F HN 0.449 nan 8.300 nan 0.000 0.476 7 S N 0.488 116.335 115.700 0.245 0.000 2.599 7 S HA 0.702 5.170 4.470 -0.004 0.000 0.287 7 S C -1.588 173.178 174.600 0.276 0.000 1.105 7 S CA -0.567 57.763 58.200 0.216 0.000 0.899 7 S CB 1.000 64.259 63.200 0.098 0.000 1.100 7 S HN 0.809 nan 8.310 nan 0.000 0.482 8 H N -1.044 118.079 119.070 0.087 0.000 2.961 8 H HA 0.757 5.310 4.556 -0.004 0.000 0.371 8 H C -1.501 173.863 175.328 0.060 0.000 1.190 8 H CA -1.199 54.896 56.048 0.078 0.000 1.138 8 H CB 0.862 30.669 29.762 0.075 0.000 1.816 8 H HN 0.360 nan 8.280 nan 0.000 0.551 9 V N 2.313 122.211 119.914 -0.027 0.000 2.385 9 V HA 0.106 4.224 4.120 -0.004 0.000 0.269 9 V C 0.351 176.425 176.094 -0.034 0.000 1.043 9 V CA -0.677 61.572 62.300 -0.085 0.000 0.906 9 V CB 0.472 32.301 31.823 0.010 0.000 0.995 9 V HN 0.908 nan 8.190 nan 0.000 0.467 10 C N 5.674 124.900 119.300 -0.123 0.000 2.634 10 C HA 0.183 4.641 4.460 -0.004 0.000 0.417 10 C C 0.642 175.688 174.990 0.094 0.000 1.334 10 C CA -0.538 58.496 59.018 0.027 0.000 1.829 10 C CB -0.518 27.223 27.740 0.002 0.000 2.665 10 C HN 0.744 nan 8.230 nan 0.000 0.614 11 Q N 1.194 121.075 119.800 0.135 0.000 2.248 11 Q HA 0.424 4.762 4.340 -0.004 0.000 0.263 11 Q C -0.068 176.004 176.000 0.120 0.000 1.007 11 Q CA -0.601 55.286 55.803 0.141 0.000 0.877 11 Q CB 1.612 30.439 28.738 0.149 0.000 1.315 11 Q HN 0.640 nan 8.270 nan 0.000 0.454 12 V N 0.970 120.959 119.914 0.125 0.000 2.599 12 V HA 0.347 4.464 4.120 -0.004 0.000 0.300 12 V C 1.023 177.153 176.094 0.060 0.000 1.034 12 V CA 2.281 64.633 62.300 0.086 0.000 1.115 12 V CB 0.122 31.988 31.823 0.072 0.000 0.934 12 V HN 1.041 nan 8.190 nan 0.000 0.485 13 G N 4.511 113.336 108.800 0.042 0.000 2.481 13 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.200 13 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.200 13 G C 0.175 175.099 174.900 0.039 0.000 1.012 13 G CA 0.102 45.221 45.100 0.032 0.000 0.676 13 G HN 0.844 nan 8.290 nan 0.000 0.488 14 D N 2.778 123.212 120.400 0.056 0.000 2.382 14 D HA 0.319 4.956 4.640 -0.004 0.000 0.259 14 D C -0.152 176.175 176.300 0.046 0.000 1.224 14 D CA -1.207 52.827 54.000 0.058 0.000 0.894 14 D CB 1.677 42.523 40.800 0.077 0.000 1.127 14 D HN 0.214 nan 8.370 nan 0.000 0.487 15 P HA -0.152 nan 4.420 nan 0.000 0.225 15 P C 1.562 178.881 177.300 0.032 0.000 1.148 15 P CA 0.225 63.341 63.100 0.028 0.000 0.779 15 P CB 0.396 32.109 31.700 0.022 0.000 0.780 16 V N 0.091 120.028 119.914 0.038 0.000 2.568 16 V HA -0.190 3.927 4.120 -0.004 0.000 0.253 16 V C 2.343 178.464 176.094 0.045 0.000 1.072 16 V CA 1.454 63.777 62.300 0.037 0.000 1.084 16 V CB -0.951 30.893 31.823 0.035 0.000 0.676 16 V HN 0.011 nan 8.190 nan 0.000 0.469 17 L N -0.829 120.428 121.223 0.056 0.000 2.478 17 L HA 0.036 4.374 4.340 -0.004 0.000 0.223 17 L C 2.234 179.146 176.870 0.069 0.000 1.140 17 L CA 0.691 55.582 54.840 0.086 0.000 0.842 17 L CB -0.280 41.843 42.059 0.107 0.000 0.953 17 L HN 0.174 nan 8.230 nan 0.000 0.452 18 R N -0.157 120.366 120.500 0.038 0.000 2.397 18 R HA 0.234 4.571 4.340 -0.004 0.000 0.241 18 R C 0.695 177.003 176.300 0.013 0.000 0.914 18 R CA -0.135 55.975 56.100 0.016 0.000 1.071 18 R CB 0.282 30.584 30.300 0.002 0.000 1.116 18 R HN 0.144 nan 8.270 nan 0.000 0.524 19 G N -0.756 108.057 108.800 0.022 0.000 2.580 19 G HA2 0.360 4.318 3.960 -0.004 0.000 0.278 19 G HA3 0.360 4.318 3.960 -0.004 0.000 0.278 19 G C -0.848 174.064 174.900 0.019 0.000 1.212 19 G CA -0.369 44.742 45.100 0.018 0.000 0.939 19 G HN -0.003 nan 8.290 nan 0.000 0.513 20 V N 1.020 120.943 119.914 0.015 0.000 2.347 20 V HA 0.540 4.658 4.120 -0.004 0.000 0.280 20 V C 0.878 176.985 176.094 0.021 0.000 1.021 20 V CA -0.747 61.563 62.300 0.016 0.000 0.847 20 V CB 0.728 32.557 31.823 0.010 0.000 0.990 20 V HN 1.036 nan 8.190 nan 0.000 0.444 21 A N 4.498 127.335 122.820 0.028 0.000 2.498 21 A HA 0.652 4.970 4.320 -0.004 0.000 0.239 21 A C 0.718 178.317 177.584 0.026 0.000 1.068 21 A CA 0.395 52.450 52.037 0.030 0.000 0.766 21 A CB 0.265 19.288 19.000 0.039 0.000 1.003 21 A HN 1.311 nan 8.150 nan 0.000 0.497 22 A N 3.633 126.469 122.820 0.025 0.000 2.322 22 A HA 0.676 4.993 4.320 -0.004 0.000 0.269 22 A C -2.256 175.344 177.584 0.027 0.000 1.094 22 A CA -1.557 50.494 52.037 0.023 0.000 0.807 22 A CB -0.167 18.845 19.000 0.021 0.000 1.047 22 A HN 0.676 nan 8.150 nan 0.000 0.487 23 P HA 0.232 nan 4.420 nan 0.000 0.274 23 P C -0.522 176.795 177.300 0.029 0.000 1.231 23 P CA -0.211 62.907 63.100 0.029 0.000 0.790 23 P CB 0.601 32.317 31.700 0.026 0.000 0.951 24 V N 2.772 122.706 119.914 0.034 0.000 2.508 24 V HA 0.040 4.157 4.120 -0.004 0.000 0.281 24 V C 1.007 177.117 176.094 0.027 0.000 1.041 24 V CA 0.074 62.392 62.300 0.031 0.000 1.016 24 V CB -0.430 31.414 31.823 0.035 0.000 0.984 24 V HN 0.521 nan 8.190 nan 0.000 0.478 25 E N 3.436 123.650 120.200 0.022 0.000 2.392 25 E HA 0.152 4.500 4.350 -0.004 0.000 0.259 25 E C 1.103 177.714 176.600 0.019 0.000 1.108 25 E CA -0.358 56.054 56.400 0.019 0.000 0.916 25 E CB 0.882 30.592 29.700 0.017 0.000 0.989 25 E HN 0.497 nan 8.360 nan 0.000 0.432 26 R N 1.907 122.417 120.500 0.018 0.000 2.105 26 R HA -0.208 4.130 4.340 -0.004 0.000 0.239 26 R C 1.877 178.186 176.300 0.014 0.000 1.135 26 R CA 1.636 57.746 56.100 0.017 0.000 0.967 26 R CB -0.245 30.064 30.300 0.015 0.000 0.861 26 R HN 0.641 nan 8.270 nan 0.000 0.442 27 A N 0.034 122.862 122.820 0.013 0.000 2.076 27 A HA -0.175 4.143 4.320 -0.004 0.000 0.220 27 A C 1.799 179.390 177.584 0.012 0.000 1.160 27 A CA 1.353 53.397 52.037 0.011 0.000 0.653 27 A CB -0.160 18.846 19.000 0.011 0.000 0.801 27 A HN 0.380 nan 8.150 nan 0.000 0.455 28 Q N -0.800 119.009 119.800 0.014 0.000 2.384 28 Q HA 0.330 4.668 4.340 -0.004 0.000 0.207 28 Q C 0.145 176.153 176.000 0.013 0.000 0.904 28 Q CA 0.031 55.843 55.803 0.014 0.000 0.933 28 Q CB -0.077 28.671 28.738 0.016 0.000 1.077 28 Q HN 0.651 nan 8.270 nan 0.000 0.522 29 L N -0.248 120.983 121.223 0.014 0.000 2.485 29 L HA 0.150 4.488 4.340 -0.004 0.000 0.275 29 L C 1.410 178.285 176.870 0.008 0.000 1.207 29 L CA 0.659 55.506 54.840 0.012 0.000 0.855 29 L CB 0.137 42.204 42.059 0.014 0.000 1.114 29 L HN 0.473 nan 8.230 nan 0.000 0.485 30 G N 1.906 110.709 108.800 0.004 0.000 2.220 30 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.269 30 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.269 30 G C 0.590 175.491 174.900 0.003 0.000 0.977 30 G CA 0.083 45.184 45.100 0.001 0.000 0.634 30 G HN 1.047 nan 8.290 nan 0.000 0.539 31 G N 0.151 108.954 108.800 0.006 0.000 2.572 31 G HA2 0.572 4.530 3.960 -0.004 0.000 0.261 31 G HA3 0.572 4.530 3.960 -0.004 0.000 0.261 31 G C -0.324 174.580 174.900 0.007 0.000 1.197 31 G CA -0.150 44.954 45.100 0.007 0.000 0.870 31 G HN 0.141 nan 8.290 nan 0.000 0.548 32 P HA -0.083 nan 4.420 nan 0.000 0.217 32 P C 1.301 178.607 177.300 0.010 0.000 1.151 32 P CA 0.982 64.087 63.100 0.008 0.000 0.828 32 P CB 0.318 32.023 31.700 0.008 0.000 0.788 33 E N -0.166 120.041 120.200 0.012 0.000 2.058 33 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 33 E C 1.992 178.601 176.600 0.015 0.000 0.997 33 E CA 0.783 57.192 56.400 0.014 0.000 0.801 33 E CB -0.451 29.258 29.700 0.015 0.000 0.746 33 E HN -0.013 nan 8.360 nan 0.000 0.450 34 L N 1.363 122.595 121.223 0.014 0.000 2.083 34 L HA -0.194 4.143 4.340 -0.004 0.000 0.209 34 L C 2.421 179.298 176.870 0.012 0.000 1.083 34 L CA 1.921 56.770 54.840 0.015 0.000 0.752 34 L CB -0.522 41.546 42.059 0.015 0.000 0.899 34 L HN 0.216 nan 8.230 nan 0.000 0.433 35 Q N -0.875 118.930 119.800 0.009 0.000 2.119 35 Q HA -0.193 4.145 4.340 -0.004 0.000 0.201 35 Q C 2.302 178.306 176.000 0.007 0.000 0.972 35 Q CA 1.232 57.038 55.803 0.005 0.000 0.847 35 Q CB -0.012 28.728 28.738 0.003 0.000 0.903 35 Q HN 0.502 nan 8.270 nan 0.000 0.433 36 R N 0.005 120.511 120.500 0.010 0.000 2.081 36 R HA -0.168 4.169 4.340 -0.004 0.000 0.235 36 R C 2.407 178.715 176.300 0.013 0.000 1.131 36 R CA 1.342 57.449 56.100 0.012 0.000 0.960 36 R CB -0.437 29.872 30.300 0.016 0.000 0.856 36 R HN 0.266 nan 8.270 nan 0.000 0.436 37 L N 1.056 122.288 121.223 0.015 0.000 2.027 37 L HA -0.155 4.182 4.340 -0.004 0.000 0.206 37 L C 2.412 179.291 176.870 0.016 0.000 1.074 37 L CA 2.409 57.259 54.840 0.017 0.000 0.745 37 L CB -0.944 41.126 42.059 0.020 0.000 0.898 37 L HN 0.290 nan 8.230 nan 0.000 0.433 38 T N -3.814 110.749 114.554 0.015 0.000 2.821 38 T HA -0.187 4.160 4.350 -0.004 0.000 0.267 38 T C 1.844 176.550 174.700 0.010 0.000 1.046 38 T CA 1.130 63.239 62.100 0.015 0.000 1.139 38 T CB -0.488 68.386 68.868 0.009 0.000 0.871 38 T HN 0.411 nan 8.240 nan 0.000 0.454 39 Q N 0.837 120.641 119.800 0.006 0.000 2.124 39 Q HA -0.019 4.318 4.340 -0.004 0.000 0.202 39 Q C 2.506 178.508 176.000 0.004 0.000 0.977 39 Q CA 1.313 57.117 55.803 0.003 0.000 0.850 39 Q CB -0.346 28.393 28.738 0.001 0.000 0.901 39 Q HN 0.624 nan 8.270 nan 0.000 0.429 40 R N 0.260 120.764 120.500 0.007 0.000 2.075 40 R HA -0.113 4.224 4.340 -0.004 0.000 0.232 40 R C 2.308 178.612 176.300 0.007 0.000 1.126 40 R CA 0.683 56.786 56.100 0.006 0.000 0.963 40 R CB -0.184 30.123 30.300 0.011 0.000 0.858 40 R HN 0.140 nan 8.270 nan 0.000 0.435 41 L N 0.497 121.726 121.223 0.011 0.000 2.017 41 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 41 L C 2.079 178.960 176.870 0.019 0.000 1.073 41 L CA 1.524 56.373 54.840 0.014 0.000 0.745 41 L CB -0.310 41.763 42.059 0.024 0.000 0.894 41 L HN -0.004 nan 8.230 nan 0.000 0.432 42 V N -0.699 119.226 119.914 0.018 0.000 2.427 42 V HA -0.290 3.827 4.120 -0.004 0.000 0.248 42 V C 2.495 178.594 176.094 0.008 0.000 1.051 42 V CA 1.798 64.109 62.300 0.018 0.000 1.048 42 V CB -0.595 31.235 31.823 0.013 0.000 0.666 42 V HN 0.615 nan 8.190 nan 0.000 0.456 43 Q N -0.154 119.647 119.800 0.002 0.000 2.084 43 Q HA -0.184 4.153 4.340 -0.004 0.000 0.202 43 Q C 2.247 178.245 176.000 -0.004 0.000 0.978 43 Q CA 2.082 57.882 55.803 -0.006 0.000 0.844 43 Q CB -0.053 28.678 28.738 -0.012 0.000 0.898 43 Q HN 0.517 nan 8.270 nan 0.000 0.426 44 V N 1.023 120.938 119.914 0.002 0.000 2.358 44 V HA -0.296 3.822 4.120 -0.004 0.000 0.246 44 V C 2.381 178.481 176.094 0.009 0.000 1.047 44 V CA 1.943 64.246 62.300 0.005 0.000 1.035 44 V CB -0.584 31.242 31.823 0.005 0.000 0.658 44 V HN 0.528 nan 8.190 nan 0.000 0.452 45 M N -0.228 119.380 119.600 0.014 0.000 2.080 45 M HA -0.251 4.226 4.480 -0.004 0.000 0.260 45 M C 2.445 178.752 176.300 0.012 0.000 1.068 45 M CA 2.004 57.317 55.300 0.021 0.000 1.109 45 M CB -0.183 32.439 32.600 0.037 0.000 1.342 45 M HN 0.179 nan 8.290 nan 0.000 0.405 46 R N -0.683 119.820 120.500 0.005 0.000 2.090 46 R HA -0.043 4.294 4.340 -0.004 0.000 0.228 46 R C 2.259 178.554 176.300 -0.008 0.000 1.110 46 R CA 1.249 57.346 56.100 -0.005 0.000 0.973 46 R CB -0.224 30.070 30.300 -0.010 0.000 0.869 46 R HN 0.461 nan 8.270 nan 0.000 0.440 47 R N 0.080 120.576 120.500 -0.006 0.000 2.092 47 R HA -0.004 4.334 4.340 -0.004 0.000 0.231 47 R C 1.864 178.164 176.300 -0.000 0.000 1.119 47 R CA 0.874 56.970 56.100 -0.007 0.000 0.970 47 R CB 0.003 30.299 30.300 -0.007 0.000 0.864 47 R HN 0.030 nan 8.270 nan 0.000 0.440 48 R N 0.673 121.177 120.500 0.007 0.000 2.313 48 R HA 0.092 4.430 4.340 -0.004 0.000 0.199 48 R C 0.244 176.547 176.300 0.005 0.000 0.958 48 R CA 0.102 56.209 56.100 0.011 0.000 1.047 48 R CB -0.122 30.190 30.300 0.020 0.000 0.955 48 R HN 0.222 nan 8.270 nan 0.000 0.481 49 R N -0.271 120.228 120.500 -0.001 0.000 3.516 49 R HA -0.165 4.173 4.340 -0.004 0.000 0.271 49 R C 0.183 176.483 176.300 -0.001 0.000 1.098 49 R CA 0.918 57.013 56.100 -0.007 0.000 0.732 49 R CB -2.852 27.439 30.300 -0.014 0.000 1.152 49 R HN 0.430 nan 8.270 nan 0.000 0.455 50 C N -2.478 116.827 119.300 0.009 0.000 2.351 50 C HA 0.670 5.127 4.460 -0.004 0.000 0.359 50 C C 2.228 177.236 174.990 0.030 0.000 1.193 50 C CA -0.326 58.702 59.018 0.016 0.000 2.270 50 C CB 1.389 29.138 27.740 0.016 0.000 2.369 50 C HN 0.271 nan 8.230 nan 0.000 0.553 51 V N -0.484 119.460 119.914 0.049 0.000 3.608 51 V HA 0.565 4.683 4.120 -0.004 0.000 0.269 51 V C 0.721 176.913 176.094 0.164 0.000 1.245 51 V CA 0.917 63.271 62.300 0.090 0.000 1.138 51 V CB -0.948 30.951 31.823 0.127 0.000 0.841 51 V HN 1.468 nan 8.190 nan 0.000 0.451 52 G N -0.135 108.737 108.800 0.120 0.000 2.720 52 G HA2 0.664 4.621 3.960 -0.004 0.000 0.295 52 G HA3 0.664 4.621 3.960 -0.004 0.000 0.295 52 G C -2.194 172.774 174.900 0.113 0.000 1.437 52 G CA -0.598 44.596 45.100 0.156 0.000 0.886 52 G HN 0.309 nan 8.290 nan 0.000 0.509 53 L N 0.754 122.046 121.223 0.115 0.000 2.556 53 L HA 0.797 5.134 4.340 -0.004 0.000 0.257 53 L C -0.192 176.708 176.870 0.049 0.000 0.955 53 L CA -0.446 54.426 54.840 0.053 0.000 0.850 53 L CB 2.314 44.390 42.059 0.029 0.000 1.398 53 L HN 1.007 nan 8.230 nan 0.000 0.412 54 S N 2.070 117.751 115.700 -0.031 0.000 2.566 54 S HA 0.807 5.274 4.470 -0.004 0.000 0.298 54 S C 0.815 175.398 174.600 -0.029 0.000 1.083 54 S CA -0.148 58.051 58.200 -0.002 0.000 0.978 54 S CB 1.718 64.924 63.200 0.010 0.000 1.073 54 S HN 1.057 nan 8.310 nan 0.000 0.491 55 A N 1.344 124.169 122.820 0.008 0.000 1.978 55 A HA 0.128 4.445 4.320 -0.004 0.000 0.220 55 A C -0.722 176.852 177.584 -0.017 0.000 1.170 55 A CA 1.411 53.448 52.037 -0.000 0.000 0.636 55 A CB -2.013 17.000 19.000 0.023 0.000 0.810 55 A HN 0.715 nan 8.150 nan 0.000 0.448 56 P HA -0.148 nan 4.420 nan 0.000 0.220 56 P C 1.202 178.473 177.300 -0.047 0.000 1.148 56 P CA 1.168 64.262 63.100 -0.010 0.000 0.803 56 P CB -0.087 31.628 31.700 0.025 0.000 0.782 57 Q N -1.117 118.619 119.800 -0.107 0.000 2.436 57 Q HA 0.026 4.364 4.340 -0.004 0.000 0.209 57 Q C 1.282 177.201 176.000 -0.135 0.000 0.965 57 Q CA 0.647 56.370 55.803 -0.133 0.000 0.910 57 Q CB -0.273 28.338 28.738 -0.211 0.000 0.980 57 Q HN 0.339 nan 8.270 nan 0.000 0.491 58 L N -0.952 120.204 121.223 -0.112 0.000 2.700 58 L HA 0.265 4.603 4.340 -0.004 0.000 0.234 58 L C 0.817 177.621 176.870 -0.110 0.000 1.156 58 L CA 0.179 54.936 54.840 -0.139 0.000 0.946 58 L CB 0.328 42.344 42.059 -0.072 0.000 1.216 58 L HN 0.338 nan 8.230 nan 0.000 0.493 59 G N 0.341 109.097 108.800 -0.074 0.000 2.157 59 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.239 59 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.239 59 G C 0.012 174.915 174.900 0.007 0.000 0.982 59 G CA -0.085 45.005 45.100 -0.018 0.000 0.650 59 G HN 0.115 nan 8.290 nan 0.000 0.527 60 V N 2.300 122.214 119.914 0.000 0.000 2.350 60 V HA 0.483 4.600 4.120 -0.004 0.000 0.285 60 V C -1.754 174.350 176.094 0.017 0.000 1.014 60 V CA -1.262 61.046 62.300 0.013 0.000 0.831 60 V CB 2.099 33.930 31.823 0.013 0.000 1.000 60 V HN 0.168 nan 8.190 nan 0.000 0.433 61 P HA 0.336 nan 4.420 nan 0.000 0.214 61 P C -0.317 177.000 177.300 0.027 0.000 1.826 61 P CA -0.196 62.919 63.100 0.025 0.000 0.977 61 P CB 0.108 31.823 31.700 0.025 0.000 1.930 62 R N 0.582 121.100 120.500 0.030 0.000 2.744 62 R HA 0.344 4.681 4.340 -0.004 0.000 0.279 62 R C 0.079 176.404 176.300 0.042 0.000 0.977 62 R CA -0.794 55.326 56.100 0.033 0.000 0.906 62 R CB 1.804 32.123 30.300 0.031 0.000 1.197 62 R HN 0.176 nan 8.270 nan 0.000 0.463 63 Q N 1.708 121.536 119.800 0.046 0.000 2.664 63 Q HA 0.223 4.560 4.340 -0.004 0.000 0.223 63 Q C -0.911 175.134 176.000 0.075 0.000 1.298 63 Q CA -0.046 55.791 55.803 0.057 0.000 0.965 63 Q CB 0.494 29.263 28.738 0.053 0.000 1.510 63 Q HN 0.183 nan 8.270 nan 0.000 0.567 64 V N 3.352 123.314 119.914 0.079 0.000 2.733 64 V HA 0.520 4.638 4.120 -0.004 0.000 0.306 64 V C -0.828 175.329 176.094 0.105 0.000 1.084 64 V CA -0.996 61.361 62.300 0.095 0.000 0.905 64 V CB 1.658 33.522 31.823 0.068 0.000 1.010 64 V HN 0.486 nan 8.190 nan 0.000 0.424 65 L N 2.333 123.647 121.223 0.152 0.000 2.409 65 L HA 1.162 5.500 4.340 -0.004 0.000 0.255 65 L C -0.458 176.531 176.870 0.197 0.000 1.027 65 L CA -0.936 54.000 54.840 0.160 0.000 0.834 65 L CB 1.952 44.116 42.059 0.174 0.000 1.426 65 L HN 0.778 nan 8.230 nan 0.000 0.411 66 A N 1.495 124.423 122.820 0.180 0.000 2.454 66 A HA 0.982 5.300 4.320 -0.004 0.000 0.302 66 A C -1.361 176.366 177.584 0.239 0.000 1.079 66 A CA -0.580 51.570 52.037 0.188 0.000 0.731 66 A CB 1.610 20.679 19.000 0.115 0.000 1.299 66 A HN 0.770 nan 8.150 nan 0.000 0.413 67 L N 0.745 122.151 121.223 0.305 0.000 2.464 67 L HA 0.739 5.077 4.340 -0.004 0.000 0.266 67 L C -0.590 176.568 176.870 0.480 0.000 0.965 67 L CA -0.256 54.852 54.840 0.447 0.000 0.833 67 L CB 2.349 44.760 42.059 0.587 0.000 1.296 67 L HN 0.925 nan 8.230 nan 0.000 0.405 68 E N 3.054 123.497 120.200 0.404 0.000 2.381 68 E HA 0.446 4.793 4.350 -0.004 0.000 0.286 68 E C -2.130 174.290 176.600 -0.300 0.000 0.960 68 E CA -0.725 55.746 56.400 0.119 0.000 0.793 68 E CB 2.777 32.506 29.700 0.048 0.000 1.225 68 E HN 0.429 nan 8.360 nan 0.000 0.420 69 L N 5.661 126.383 121.223 -0.836 0.000 2.454 69 L HA 0.544 4.881 4.340 -0.004 0.000 0.258 69 L C -2.869 173.749 176.870 -0.420 0.000 1.025 69 L CA -1.798 52.608 54.840 -0.722 0.000 0.901 69 L CB 1.291 42.683 42.059 -1.111 0.000 1.210 69 L HN 0.341 nan 8.230 nan 0.000 0.457 70 P HA 0.141 nan 4.420 nan 0.000 0.272 70 P C 0.462 177.689 177.300 -0.121 0.000 1.223 70 P CA -0.034 62.981 63.100 -0.140 0.000 0.784 70 P CB 0.771 32.413 31.700 -0.097 0.000 0.923 71 E N 1.840 121.989 120.200 -0.085 0.000 2.118 71 E HA -0.260 4.087 4.350 -0.004 0.000 0.195 71 E C 1.694 178.255 176.600 -0.065 0.000 0.992 71 E CA 1.517 57.877 56.400 -0.067 0.000 0.804 71 E CB -0.276 29.397 29.700 -0.046 0.000 0.741 71 E HN 0.489 nan 8.360 nan 0.000 0.458 72 A N 0.946 123.730 122.820 -0.060 0.000 1.873 72 A HA -0.164 4.154 4.320 -0.004 0.000 0.215 72 A C 2.122 179.669 177.584 -0.062 0.000 1.186 72 A CA 1.191 53.195 52.037 -0.054 0.000 0.616 72 A CB -0.698 18.274 19.000 -0.047 0.000 0.823 72 A HN 0.357 nan 8.150 nan 0.000 0.442 73 L N -0.358 120.823 121.223 -0.069 0.000 2.042 73 L HA -0.202 4.135 4.340 -0.004 0.000 0.210 73 L C 2.571 179.391 176.870 -0.084 0.000 1.076 73 L CA 2.290 57.087 54.840 -0.072 0.000 0.749 73 L CB -0.863 41.152 42.059 -0.074 0.000 0.893 73 L HN 0.521 nan 8.230 nan 0.000 0.432 74 C N -0.215 119.028 119.300 -0.094 0.000 2.440 74 C HA -0.086 4.371 4.460 -0.004 0.000 0.278 74 C C 2.844 177.774 174.990 -0.100 0.000 1.295 74 C CA 0.518 59.473 59.018 -0.104 0.000 1.738 74 C CB -0.979 26.703 27.740 -0.096 0.000 1.987 74 C HN 0.507 nan 8.230 nan 0.000 0.492 75 R N 0.343 120.796 120.500 -0.079 0.000 2.316 75 R HA -0.049 4.289 4.340 -0.004 0.000 0.202 75 R C 1.913 178.168 176.300 -0.074 0.000 1.029 75 R CA 0.603 56.660 56.100 -0.072 0.000 1.018 75 R CB -0.268 29.999 30.300 -0.055 0.000 0.888 75 R HN 0.664 nan 8.270 nan 0.000 0.471 76 E N 0.056 120.209 120.200 -0.078 0.000 2.268 76 E HA -0.112 4.235 4.350 -0.004 0.000 0.195 76 E C 0.029 176.574 176.600 -0.090 0.000 0.995 76 E CA 0.343 56.699 56.400 -0.074 0.000 0.836 76 E CB 0.203 29.861 29.700 -0.070 0.000 0.763 76 E HN 0.155 nan 8.360 nan 0.000 0.491 77 C N 2.513 121.741 119.300 -0.119 0.000 2.415 77 C HA 0.303 4.761 4.460 -0.004 0.000 0.369 77 C C -2.205 172.710 174.990 -0.126 0.000 1.279 77 C CA -2.427 56.501 59.018 -0.149 0.000 1.886 77 C CB 0.059 27.662 27.740 -0.229 0.000 2.468 77 C HN 0.175 nan 8.230 nan 0.000 0.553 78 P HA 0.170 nan 4.420 nan 0.000 0.269 78 P C -2.293 174.954 177.300 -0.089 0.000 1.217 78 P CA -0.899 62.150 63.100 -0.084 0.000 0.783 78 P CB 0.036 31.694 31.700 -0.069 0.000 0.898 79 P HA -0.083 nan 4.420 nan 0.000 0.217 79 P C 1.738 179.001 177.300 -0.062 0.000 1.150 79 P CA 1.412 64.475 63.100 -0.062 0.000 0.832 79 P CB -0.049 31.627 31.700 -0.041 0.000 0.787 80 R N 0.087 120.556 120.500 -0.052 0.000 2.075 80 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 80 R C 2.176 178.440 176.300 -0.060 0.000 1.126 80 R CA 1.539 57.615 56.100 -0.040 0.000 0.963 80 R CB -0.455 29.830 30.300 -0.025 0.000 0.858 80 R HN 0.216 nan 8.270 nan 0.000 0.435 81 Q N -0.242 119.501 119.800 -0.094 0.000 2.119 81 Q HA -0.112 4.225 4.340 -0.004 0.000 0.201 81 Q C 2.255 178.108 176.000 -0.246 0.000 0.972 81 Q CA 1.327 57.035 55.803 -0.159 0.000 0.847 81 Q CB 0.044 28.673 28.738 -0.182 0.000 0.903 81 Q HN 0.329 nan 8.270 nan 0.000 0.433 82 R N -0.080 120.290 120.500 -0.216 0.000 2.096 82 R HA -0.102 4.235 4.340 -0.004 0.000 0.235 82 R C 2.224 178.427 176.300 -0.162 0.000 1.127 82 R CA 1.099 57.057 56.100 -0.236 0.000 0.968 82 R CB -0.285 29.917 30.300 -0.164 0.000 0.861 82 R HN 0.185 nan 8.270 nan 0.000 0.440 83 A N 1.160 123.922 122.820 -0.097 0.000 1.902 83 A HA -0.118 4.199 4.320 -0.004 0.000 0.217 83 A C 2.170 179.741 177.584 -0.023 0.000 1.181 83 A CA 1.035 53.047 52.037 -0.041 0.000 0.623 83 A CB -0.468 18.521 19.000 -0.018 0.000 0.818 83 A HN 0.182 nan 8.150 nan 0.000 0.443 84 L N -1.147 120.054 121.223 -0.037 0.000 2.056 84 L HA -0.140 4.198 4.340 -0.004 0.000 0.207 84 L C 2.667 179.564 176.870 0.046 0.000 1.078 84 L CA 1.294 56.167 54.840 0.055 0.000 0.749 84 L CB -0.259 41.860 42.059 0.100 0.000 0.901 84 L HN 0.335 nan 8.230 nan 0.000 0.433 85 R N -0.559 119.780 120.500 -0.267 0.000 2.299 85 R HA -0.030 4.308 4.340 -0.004 0.000 0.197 85 R C 0.360 176.637 176.300 -0.038 0.000 0.971 85 R CA -0.010 55.819 56.100 -0.452 0.000 1.030 85 R CB 0.023 29.712 30.300 -1.019 0.000 0.932 85 R HN 0.267 nan 8.270 nan 0.000 0.477 86 Q N 0.957 120.758 119.800 0.002 0.000 2.460 86 Q HA -0.188 4.150 4.340 -0.004 0.000 0.311 86 Q C -0.967 175.099 176.000 0.111 0.000 1.396 86 Q CA 0.383 56.234 55.803 0.080 0.000 0.838 86 Q CB -0.691 28.136 28.738 0.148 0.000 1.140 86 Q HN 0.346 nan 8.270 nan 0.000 0.415 87 M N 1.850 121.443 119.600 -0.012 0.000 2.088 87 M HA 0.345 4.822 4.480 -0.004 0.000 0.346 87 M C -0.855 175.465 176.300 0.034 0.000 1.111 87 M CA -0.036 55.255 55.300 -0.015 0.000 1.017 87 M CB 0.730 33.108 32.600 -0.369 0.000 1.568 87 M HN 0.222 nan 8.290 nan 0.000 0.445 88 E N 5.644 125.938 120.200 0.157 0.000 2.343 88 E HA 0.590 4.938 4.350 -0.004 0.000 0.270 88 E C -2.616 174.092 176.600 0.179 0.000 0.895 88 E CA -1.931 54.556 56.400 0.145 0.000 0.767 88 E CB 2.064 31.877 29.700 0.188 0.000 1.248 88 E HN 0.455 nan 8.360 nan 0.000 0.440 89 P HA 0.227 nan 4.420 nan 0.000 0.274 89 P C -1.027 176.350 177.300 0.128 0.000 1.237 89 P CA -0.187 62.900 63.100 -0.022 0.000 0.793 89 P CB 0.311 31.987 31.700 -0.039 0.000 0.977 90 F N -2.061 117.933 119.950 0.073 0.000 2.641 90 F HA 0.630 5.155 4.527 -0.004 0.000 0.308 90 F C -3.038 172.734 175.800 -0.046 0.000 1.105 90 F CA -2.828 55.182 58.000 0.018 0.000 0.964 90 F CB 1.036 40.088 39.000 0.086 0.000 1.294 90 F HN 0.082 nan 8.300 nan 0.000 0.442 91 P HA 0.178 nan 4.420 nan 0.000 0.274 91 P C -0.653 176.685 177.300 0.063 0.000 1.246 91 P CA -0.354 62.757 63.100 0.019 0.000 0.795 91 P CB 1.555 33.225 31.700 -0.051 0.000 1.006 92 L N 2.013 123.249 121.223 0.022 0.000 2.540 92 L HA 0.082 4.419 4.340 -0.004 0.000 0.276 92 L C 0.102 176.961 176.870 -0.018 0.000 1.212 92 L CA 1.025 55.890 54.840 0.041 0.000 0.893 92 L CB -0.504 41.558 42.059 0.005 0.000 1.138 92 L HN 0.282 nan 8.230 nan 0.000 0.491 93 R N 3.206 123.725 120.500 0.032 0.000 2.621 93 R HA 0.702 5.040 4.340 -0.004 0.000 0.292 93 R C -1.433 174.843 176.300 -0.040 0.000 0.969 93 R CA -0.592 55.447 56.100 -0.101 0.000 0.887 93 R CB 2.214 32.486 30.300 -0.047 0.000 1.180 93 R HN 0.473 nan 8.270 nan 0.000 0.450 94 V N 4.448 124.251 119.914 -0.185 0.000 2.417 94 V HA 0.523 4.641 4.120 -0.004 0.000 0.291 94 V C -0.838 175.125 176.094 -0.218 0.000 1.024 94 V CA -0.584 61.673 62.300 -0.073 0.000 0.861 94 V CB 1.104 32.899 31.823 -0.045 0.000 0.985 94 V HN 0.542 nan 8.190 nan 0.000 0.436 95 F N 3.378 123.371 119.950 0.073 0.000 2.480 95 F HA 0.698 5.224 4.527 -0.003 0.000 0.329 95 F C 0.061 175.892 175.800 0.052 0.000 1.091 95 F CA -0.731 57.309 58.000 0.066 0.000 0.972 95 F CB 2.113 41.162 39.000 0.082 0.000 1.150 95 F HN 0.160 nan 8.300 nan 0.000 0.467 96 V N 3.010 123.064 119.914 0.233 0.000 2.540 96 V HA 0.293 4.411 4.120 -0.004 0.000 0.302 96 V C -0.530 175.653 176.094 0.148 0.000 1.035 96 V CA -1.343 61.045 62.300 0.146 0.000 0.873 96 V CB 1.631 33.505 31.823 0.085 0.000 0.992 96 V HN 0.830 nan 8.190 nan 0.000 0.428 97 N N 2.264 121.029 118.700 0.108 0.000 2.705 97 N HA -0.125 4.613 4.740 -0.004 0.000 0.255 97 N C -2.175 173.385 175.510 0.083 0.000 1.008 97 N CA 0.546 53.644 53.050 0.081 0.000 0.742 97 N CB -1.160 37.366 38.487 0.064 0.000 0.906 97 N HN 0.545 nan 8.380 nan 0.000 0.541 98 P HA 0.215 nan 4.420 nan 0.000 0.274 98 P C -0.085 177.197 177.300 -0.030 0.000 1.231 98 P CA -0.121 62.986 63.100 0.012 0.000 0.790 98 P CB 1.090 32.741 31.700 -0.082 0.000 0.951 99 S N 1.681 117.345 115.700 -0.060 0.000 2.599 99 S HA 0.698 5.165 4.470 -0.004 0.000 0.294 99 S C -0.740 173.796 174.600 -0.106 0.000 1.094 99 S CA -0.951 57.212 58.200 -0.063 0.000 0.931 99 S CB 1.489 64.668 63.200 -0.035 0.000 1.093 99 S HN 0.520 nan 8.310 nan 0.000 0.488 100 L N 1.433 122.599 121.223 -0.094 0.000 2.362 100 L HA 0.722 5.059 4.340 -0.004 0.000 0.271 100 L C -0.626 176.183 176.870 -0.101 0.000 1.002 100 L CA -0.798 53.973 54.840 -0.116 0.000 0.818 100 L CB 1.821 43.819 42.059 -0.101 0.000 1.298 100 L HN 0.990 nan 8.230 nan 0.000 0.420 101 R N 3.657 124.085 120.500 -0.121 0.000 2.621 101 R HA 0.594 4.931 4.340 -0.004 0.000 0.292 101 R C -1.793 174.403 176.300 -0.172 0.000 0.969 101 R CA -0.609 55.415 56.100 -0.128 0.000 0.887 101 R CB 2.113 32.352 30.300 -0.102 0.000 1.180 101 R HN 0.496 nan 8.270 nan 0.000 0.450 102 V N 6.725 126.495 119.914 -0.240 0.000 2.461 102 V HA 0.143 4.261 4.120 -0.004 0.000 0.275 102 V C 1.021 176.959 176.094 -0.261 0.000 1.047 102 V CA -0.135 61.953 62.300 -0.354 0.000 0.955 102 V CB 1.376 32.766 31.823 -0.721 0.000 0.988 102 V HN 0.823 nan 8.190 nan 0.000 0.471 103 L N 2.221 123.323 121.223 -0.202 0.000 2.515 103 L HA 0.382 4.719 4.340 -0.004 0.000 0.223 103 L C 0.390 177.188 176.870 -0.120 0.000 1.079 103 L CA 0.522 55.280 54.840 -0.136 0.000 0.857 103 L CB 0.367 42.367 42.059 -0.098 0.000 1.050 103 L HN 0.612 nan 8.230 nan 0.000 0.476 104 D N -0.496 119.827 120.400 -0.127 0.000 2.602 104 D HA 0.110 4.748 4.640 -0.004 0.000 0.245 104 D C 0.372 176.630 176.300 -0.070 0.000 1.325 104 D CA -0.076 53.880 54.000 -0.073 0.000 0.952 104 D CB 1.661 42.449 40.800 -0.019 0.000 1.317 104 D HN -0.047 nan 8.370 nan 0.000 0.577 105 S N 3.011 118.662 115.700 -0.082 0.000 2.605 105 S HA 0.089 4.557 4.470 -0.004 0.000 0.217 105 S C 0.999 175.725 174.600 0.210 0.000 0.958 105 S CA -0.519 57.663 58.200 -0.030 0.000 0.919 105 S CB 0.021 63.136 63.200 -0.141 0.000 0.780 105 S HN 0.440 nan 8.310 nan 0.000 0.507 106 R N 1.379 121.955 120.500 0.125 0.000 2.585 106 R HA 0.219 4.556 4.340 -0.004 0.000 0.275 106 R C -0.710 175.679 176.300 0.148 0.000 1.018 106 R CA -0.028 56.140 56.100 0.113 0.000 1.072 106 R CB 0.185 30.527 30.300 0.070 0.000 0.953 106 R HN 0.408 nan 8.270 nan 0.000 0.419 107 L N 4.746 126.021 121.223 0.087 0.000 2.307 107 L HA 0.416 4.753 4.340 -0.004 0.000 0.282 107 L C -0.573 176.293 176.870 -0.008 0.000 1.051 107 L CA -0.881 53.973 54.840 0.024 0.000 0.804 107 L CB 1.826 43.865 42.059 -0.033 0.000 1.197 107 L HN 0.402 nan 8.230 nan 0.000 0.431 108 V N 1.835 121.738 119.914 -0.019 0.000 2.540 108 V HA 0.464 4.581 4.120 -0.004 0.000 0.302 108 V C -0.189 175.840 176.094 -0.108 0.000 1.035 108 V CA -0.416 61.859 62.300 -0.041 0.000 0.873 108 V CB 2.251 34.126 31.823 0.088 0.000 0.992 108 V HN 0.760 nan 8.190 nan 0.000 0.428 109 T N 5.423 119.808 114.554 -0.282 0.000 2.812 109 T HA 0.788 5.135 4.350 -0.004 0.000 0.282 109 T C -1.081 173.364 174.700 -0.425 0.000 0.990 109 T CA -0.136 61.831 62.100 -0.221 0.000 0.960 109 T CB 0.764 69.535 68.868 -0.162 0.000 0.948 109 T HN 0.338 nan 8.240 nan 0.000 0.438 110 F N 2.120 122.144 119.950 0.124 0.000 2.662 110 F HA 0.514 5.042 4.527 0.001 0.000 0.312 110 F C -2.511 173.392 175.800 0.173 0.000 1.113 110 F CA -2.428 55.684 58.000 0.186 0.000 0.951 110 F CB 1.574 40.807 39.000 0.388 0.000 1.344 110 F HN 0.288 nan 8.300 nan 0.000 0.462 111 P HA 0.209 nan 4.420 nan 0.000 0.271 111 P C -1.288 176.161 177.300 0.249 0.000 1.216 111 P CA -0.049 63.207 63.100 0.260 0.000 0.776 111 P CB 0.814 32.635 31.700 0.201 0.000 0.881 112 E N 0.886 121.139 120.200 0.088 0.000 2.367 112 E HA 0.694 5.041 4.350 -0.004 0.000 0.273 112 E C -0.836 175.545 176.600 -0.365 0.000 0.903 112 E CA -0.981 55.367 56.400 -0.087 0.000 0.764 112 E CB 1.730 31.363 29.700 -0.113 0.000 1.252 112 E HN 0.531 nan 8.360 nan 0.000 0.446 113 G N 0.195 108.739 108.800 -0.426 0.000 2.714 113 G HA2 0.581 4.539 3.960 -0.004 0.000 0.292 113 G HA3 0.581 4.539 3.960 -0.004 0.000 0.292 113 G C -1.530 173.087 174.900 -0.472 0.000 1.308 113 G CA -0.460 44.329 45.100 -0.519 0.000 0.964 113 G HN 0.575 nan 8.290 nan 0.000 0.484 114 C N -0.324 118.880 119.300 -0.158 0.000 2.783 114 C HA 0.600 5.057 4.460 -0.004 0.000 0.312 114 C C 1.103 176.222 174.990 0.216 0.000 1.182 114 C CA -0.565 58.563 59.018 0.184 0.000 1.432 114 C CB 1.507 29.573 27.740 0.544 0.000 1.933 114 C HN 0.832 nan 8.230 nan 0.000 0.473 115 E N 1.450 121.759 120.200 0.182 0.000 2.338 115 E HA -0.075 4.273 4.350 -0.004 0.000 0.197 115 E C 1.616 178.321 176.600 0.175 0.000 1.007 115 E CA 0.989 57.473 56.400 0.140 0.000 0.849 115 E CB 0.194 29.945 29.700 0.085 0.000 0.774 115 E HN 0.707 nan 8.360 nan 0.000 0.506 116 S N 0.025 115.868 115.700 0.238 0.000 2.575 116 S HA 0.072 4.540 4.470 -0.004 0.000 0.215 116 S C 0.693 175.461 174.600 0.280 0.000 0.966 116 S CA -0.048 58.288 58.200 0.227 0.000 0.911 116 S CB 0.651 63.994 63.200 0.239 0.000 0.780 116 S HN -0.065 nan 8.310 nan 0.000 0.514 117 V N 2.046 122.175 119.914 0.358 0.000 2.562 117 V HA 0.430 4.548 4.120 -0.004 0.000 0.274 117 V C 0.269 176.640 176.094 0.463 0.000 1.075 117 V CA -0.981 61.573 62.300 0.423 0.000 1.204 117 V CB -0.038 32.112 31.823 0.544 0.000 1.478 117 V HN 0.368 nan 8.190 nan 0.000 0.622 118 A N 1.168 124.185 122.820 0.327 0.000 2.561 118 A HA 0.459 4.776 4.320 -0.004 0.000 0.251 118 A C 1.568 179.261 177.584 0.181 0.000 1.062 118 A CA 1.259 53.431 52.037 0.225 0.000 0.761 118 A CB -0.421 18.679 19.000 0.166 0.000 0.986 118 A HN 1.955 nan 8.150 nan 0.000 0.510 119 G N 0.964 109.785 108.800 0.035 0.000 2.179 119 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.220 119 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.220 119 G C -0.176 174.355 174.900 -0.617 0.000 0.990 119 G CA 0.133 45.068 45.100 -0.276 0.000 0.646 119 G HN 0.794 nan 8.290 nan 0.000 0.517 120 F N -0.419 119.509 119.950 -0.036 0.000 2.603 120 F HA 0.865 5.389 4.527 -0.004 0.000 0.317 120 F C 0.339 176.073 175.800 -0.110 0.000 1.066 120 F CA -1.109 56.773 58.000 -0.197 0.000 0.941 120 F CB 1.889 40.674 39.000 -0.358 0.000 1.291 120 F HN 0.001 nan 8.300 nan 0.000 0.472 121 L N 1.382 122.613 121.223 0.013 0.000 2.376 121 L HA 0.966 5.304 4.340 -0.004 0.000 0.258 121 L C -0.925 176.055 176.870 0.184 0.000 1.013 121 L CA -0.962 53.914 54.840 0.060 0.000 0.822 121 L CB 2.274 44.344 42.059 0.019 0.000 1.388 121 L HN 0.793 nan 8.230 nan 0.000 0.413 122 A N 0.359 123.380 122.820 0.335 0.000 2.612 122 A HA 0.596 4.913 4.320 -0.004 0.000 0.293 122 A C -1.322 176.437 177.584 0.292 0.000 1.075 122 A CA -0.482 51.778 52.037 0.371 0.000 0.680 122 A CB 1.242 20.597 19.000 0.592 0.000 1.279 122 A HN 0.643 nan 8.150 nan 0.000 0.411 123 C N 0.921 120.352 119.300 0.218 0.000 2.653 123 C HA 0.534 4.992 4.460 -0.004 0.000 0.421 123 C C 0.296 175.381 174.990 0.159 0.000 1.334 123 C CA 0.067 59.185 59.018 0.167 0.000 1.885 123 C CB -0.534 27.267 27.740 0.102 0.000 2.645 123 C HN 0.541 nan 8.230 nan 0.000 0.601 124 V N 6.243 126.235 119.914 0.129 0.000 2.623 124 V HA 0.401 4.518 4.120 -0.004 0.000 0.304 124 V C -2.290 173.807 176.094 0.005 0.000 1.054 124 V CA -1.241 61.111 62.300 0.087 0.000 0.882 124 V CB 2.094 33.996 31.823 0.132 0.000 1.002 124 V HN 0.691 nan 8.190 nan 0.000 0.424 125 P HA 0.487 nan 4.420 nan 0.000 0.279 125 P C -0.918 176.271 177.300 -0.185 0.000 1.239 125 P CA -0.419 62.614 63.100 -0.111 0.000 0.789 125 P CB 0.930 32.552 31.700 -0.129 0.000 0.933 126 R N 1.816 122.208 120.500 -0.181 0.000 2.774 126 R HA 0.465 4.802 4.340 -0.004 0.000 0.272 126 R C -0.091 176.096 176.300 -0.190 0.000 1.000 126 R CA -0.951 54.997 56.100 -0.253 0.000 0.906 126 R CB 0.944 31.169 30.300 -0.126 0.000 1.227 126 R HN 0.395 nan 8.270 nan 0.000 0.468 127 F N 1.116 121.041 119.950 -0.041 0.000 2.459 127 F HA -0.037 4.487 4.527 -0.006 0.000 0.346 127 F C 2.126 177.907 175.800 -0.032 0.000 1.128 127 F CA -0.104 57.873 58.000 -0.039 0.000 1.268 127 F CB 0.707 39.674 39.000 -0.056 0.000 1.161 127 F HN 0.486 nan 8.300 nan 0.000 0.583 128 Q N 2.457 122.379 119.800 0.204 0.000 2.167 128 Q HA 0.105 4.442 4.340 -0.004 0.000 0.202 128 Q C -0.426 175.611 176.000 0.062 0.000 0.970 128 Q CA 1.238 57.110 55.803 0.116 0.000 0.855 128 Q CB 0.191 28.988 28.738 0.097 0.000 0.911 128 Q HN 0.648 nan 8.270 nan 0.000 0.438 129 A N -0.442 122.396 122.820 0.031 0.000 2.488 129 A HA 0.659 4.977 4.320 -0.004 0.000 0.298 129 A C -1.170 176.360 177.584 -0.091 0.000 1.044 129 A CA -0.209 51.803 52.037 -0.042 0.000 0.693 129 A CB 1.529 20.506 19.000 -0.038 0.000 1.272 129 A HN 0.430 nan 8.150 nan 0.000 0.402 130 V N -0.696 119.130 119.914 -0.147 0.000 3.181 130 V HA 0.822 4.940 4.120 -0.004 0.000 0.308 130 V C -0.734 175.229 176.094 -0.218 0.000 1.214 130 V CA -0.744 61.450 62.300 -0.177 0.000 1.053 130 V CB 1.685 33.407 31.823 -0.168 0.000 1.069 130 V HN 1.078 nan 8.190 nan 0.000 0.441 131 Q N 1.345 121.030 119.800 -0.192 0.000 2.331 131 Q HA 0.669 5.006 4.340 -0.004 0.000 0.267 131 Q C -1.560 174.316 176.000 -0.207 0.000 1.006 131 Q CA -0.689 55.008 55.803 -0.176 0.000 0.818 131 Q CB 2.197 30.873 28.738 -0.103 0.000 1.276 131 Q HN 0.951 nan 8.270 nan 0.000 0.450 132 I N 2.687 123.097 120.570 -0.267 0.000 2.354 132 I HA 0.417 4.585 4.170 -0.004 0.000 0.292 132 I C -1.203 174.761 176.117 -0.256 0.000 0.989 132 I CA -0.227 60.857 61.300 -0.360 0.000 1.188 132 I CB 1.539 39.158 38.000 -0.635 0.000 1.342 132 I HN 0.568 nan 8.210 nan 0.000 0.457 133 S N 4.933 120.529 115.700 -0.172 0.000 2.502 133 S HA 0.929 5.397 4.470 -0.004 0.000 0.304 133 S C -0.124 174.519 174.600 0.073 0.000 1.097 133 S CA -0.493 57.716 58.200 0.016 0.000 1.045 133 S CB 1.773 64.987 63.200 0.023 0.000 1.019 133 S HN 0.976 nan 8.310 nan 0.000 0.481 134 G N 1.280 110.269 108.800 0.314 0.000 2.561 134 G HA2 0.538 4.496 3.960 -0.004 0.000 0.310 134 G HA3 0.538 4.496 3.960 -0.004 0.000 0.310 134 G C -1.994 173.093 174.900 0.312 0.000 1.292 134 G CA -0.821 44.486 45.100 0.345 0.000 0.811 134 G HN 0.591 nan 8.290 nan 0.000 0.482 135 L N 1.382 122.738 121.223 0.222 0.000 2.334 135 L HA 0.421 4.758 4.340 -0.004 0.000 0.275 135 L C -0.046 176.835 176.870 0.017 0.000 1.036 135 L CA -1.050 53.849 54.840 0.099 0.000 0.807 135 L CB 1.575 43.674 42.059 0.067 0.000 1.231 135 L HN 0.778 nan 8.230 nan 0.000 0.438 136 D N 1.917 122.277 120.400 -0.066 0.000 2.377 136 D HA 0.134 4.772 4.640 -0.004 0.000 0.245 136 D C -2.131 174.135 176.300 -0.056 0.000 1.196 136 D CA -2.061 51.861 54.000 -0.130 0.000 0.962 136 D CB 0.479 41.182 40.800 -0.162 0.000 1.127 136 D HN 0.156 nan 8.370 nan 0.000 0.471 137 P HA -0.079 nan 4.420 nan 0.000 0.223 137 P C 0.438 177.729 177.300 -0.014 0.000 1.144 137 P CA 0.854 63.941 63.100 -0.021 0.000 0.783 137 P CB 0.093 31.779 31.700 -0.023 0.000 0.771 138 N N -1.562 117.125 118.700 -0.023 0.000 2.398 138 N HA 0.066 4.803 4.740 -0.004 0.000 0.188 138 N C 1.399 176.905 175.510 -0.006 0.000 1.122 138 N CA 1.110 54.151 53.050 -0.014 0.000 0.866 138 N CB -0.073 38.402 38.487 -0.020 0.000 0.970 138 N HN 0.125 nan 8.380 nan 0.000 0.462 139 G N 0.931 109.730 108.800 -0.002 0.000 2.175 139 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.244 139 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.244 139 G C -0.016 174.889 174.900 0.009 0.000 0.982 139 G CA 0.079 45.184 45.100 0.009 0.000 0.641 139 G HN 0.457 nan 8.290 nan 0.000 0.527 140 E N 0.747 120.945 120.200 -0.004 0.000 2.354 140 E HA 0.411 4.759 4.350 -0.004 0.000 0.269 140 E C 0.444 177.052 176.600 0.014 0.000 1.036 140 E CA -0.385 56.015 56.400 -0.000 0.000 0.876 140 E CB 0.281 29.972 29.700 -0.015 0.000 1.009 140 E HN 0.466 nan 8.360 nan 0.000 0.416 141 Q N 2.091 121.909 119.800 0.030 0.000 2.293 141 Q HA 0.262 4.599 4.340 -0.004 0.000 0.263 141 Q C -1.011 175.032 176.000 0.072 0.000 1.002 141 Q CA -0.267 55.572 55.803 0.061 0.000 0.910 141 Q CB 1.474 30.246 28.738 0.056 0.000 1.185 141 Q HN 0.271 nan 8.270 nan 0.000 0.401 142 V N 3.491 123.483 119.914 0.130 0.000 2.588 142 V HA 0.425 4.543 4.120 -0.004 0.000 0.304 142 V C -0.550 175.740 176.094 0.326 0.000 1.042 142 V CA -0.778 61.618 62.300 0.161 0.000 0.877 142 V CB 2.150 34.002 31.823 0.048 0.000 0.996 142 V HN 0.466 nan 8.190 nan 0.000 0.425 143 V N 3.932 124.002 119.914 0.261 0.000 2.487 143 V HA 0.494 4.612 4.120 -0.004 0.000 0.298 143 V C -1.273 175.017 176.094 0.328 0.000 1.028 143 V CA -0.536 61.916 62.300 0.253 0.000 0.860 143 V CB 1.978 33.886 31.823 0.140 0.000 0.991 143 V HN 0.899 nan 8.190 nan 0.000 0.427 144 W N 5.520 126.883 121.300 0.104 0.000 2.475 144 W HA 0.551 5.210 4.660 -0.002 0.000 0.320 144 W C -0.392 176.117 176.519 -0.018 0.000 1.022 144 W CA -1.233 56.153 57.345 0.068 0.000 1.240 144 W CB 1.512 31.057 29.460 0.142 0.000 1.328 144 W HN 0.651 nan 8.180 nan 0.000 0.439 145 Q N 4.776 124.687 119.800 0.186 0.000 2.296 145 Q HA 0.667 5.005 4.340 -0.004 0.000 0.257 145 Q C -0.964 174.925 176.000 -0.185 0.000 0.942 145 Q CA -0.119 55.651 55.803 -0.055 0.000 0.939 145 Q CB 1.047 29.804 28.738 0.032 0.000 1.198 145 Q HN 0.536 nan 8.270 nan 0.000 0.429 146 A N 3.025 125.580 122.820 -0.442 0.000 2.454 146 A HA 0.801 5.118 4.320 -0.004 0.000 0.302 146 A C -1.010 176.442 177.584 -0.221 0.000 1.079 146 A CA -0.438 51.337 52.037 -0.437 0.000 0.731 146 A CB 1.959 20.323 19.000 -1.060 0.000 1.299 146 A HN 0.838 nan 8.150 nan 0.000 0.413 147 S N 0.101 115.748 115.700 -0.087 0.000 2.667 147 S HA 0.902 5.369 4.470 -0.004 0.000 0.292 147 S C 0.571 175.199 174.600 0.047 0.000 1.126 147 S CA 0.257 58.448 58.200 -0.016 0.000 0.881 147 S CB 1.009 64.223 63.200 0.023 0.000 1.132 147 S HN 2.794 nan 8.310 nan 0.000 0.492 148 G N 1.335 110.192 108.800 0.094 0.000 2.547 148 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.271 148 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.271 148 G C 0.651 175.680 174.900 0.214 0.000 1.209 148 G CA 0.340 45.552 45.100 0.186 0.000 0.959 148 G HN 1.025 nan 8.290 nan 0.000 0.563 149 W N 1.341 122.674 121.300 0.055 0.000 2.350 149 W HA -0.011 4.645 4.660 -0.006 0.000 0.289 149 W C 2.787 179.359 176.519 0.088 0.000 1.215 149 W CA 2.576 59.954 57.345 0.055 0.000 1.236 149 W CB -0.524 28.954 29.460 0.031 0.000 1.130 149 W HN 0.812 nan 8.180 nan 0.000 0.541 150 A N 0.497 123.456 122.820 0.232 0.000 1.930 150 A HA -0.074 4.243 4.320 -0.004 0.000 0.217 150 A C 2.070 179.478 177.584 -0.292 0.000 1.175 150 A CA 2.155 54.197 52.037 0.007 0.000 0.627 150 A CB -1.168 17.784 19.000 -0.080 0.000 0.815 150 A HN 0.244 nan 8.150 nan 0.000 0.443 151 A N -0.076 122.601 122.820 -0.237 0.000 1.933 151 A HA -0.168 4.149 4.320 -0.004 0.000 0.218 151 A C 2.229 179.687 177.584 -0.209 0.000 1.175 151 A CA 1.737 53.620 52.037 -0.256 0.000 0.628 151 A CB -0.484 18.435 19.000 -0.136 0.000 0.814 151 A HN 0.601 nan 8.150 nan 0.000 0.444 152 R N -0.128 120.233 120.500 -0.231 0.000 2.066 152 R HA -0.072 4.265 4.340 -0.004 0.000 0.232 152 R C 1.894 178.018 176.300 -0.294 0.000 1.131 152 R CA 1.750 57.667 56.100 -0.304 0.000 0.955 152 R CB -0.441 29.520 30.300 -0.565 0.000 0.851 152 R HN 0.503 nan 8.270 nan 0.000 0.432 153 I N 0.800 121.170 120.570 -0.334 0.000 2.163 153 I HA -0.317 3.851 4.170 -0.004 0.000 0.243 153 I C 2.347 178.426 176.117 -0.064 0.000 1.085 153 I CA 1.417 62.620 61.300 -0.161 0.000 1.347 153 I CB -0.270 37.725 38.000 -0.008 0.000 1.044 153 I HN 0.226 nan 8.210 nan 0.000 0.408 154 I N 0.268 120.741 120.570 -0.163 0.000 2.163 154 I HA -0.359 3.808 4.170 -0.004 0.000 0.243 154 I C 2.653 178.715 176.117 -0.092 0.000 1.085 154 I CA 1.669 62.866 61.300 -0.173 0.000 1.347 154 I CB -0.377 37.398 38.000 -0.375 0.000 1.044 154 I HN 0.315 nan 8.210 nan 0.000 0.408 155 Q N -0.713 119.032 119.800 -0.091 0.000 2.079 155 Q HA -0.273 4.064 4.340 -0.004 0.000 0.200 155 Q C 2.123 178.113 176.000 -0.017 0.000 0.974 155 Q CA 1.813 57.587 55.803 -0.048 0.000 0.840 155 Q CB -0.286 28.425 28.738 -0.045 0.000 0.898 155 Q HN 0.592 nan 8.270 nan 0.000 0.430 156 H N 0.475 119.487 119.070 -0.096 0.000 2.321 156 H HA -0.121 4.432 4.556 -0.005 0.000 0.300 156 H C 1.765 177.093 175.328 -0.000 0.000 1.087 156 H CA 1.533 57.538 56.048 -0.073 0.000 1.319 156 H CB 0.404 30.120 29.762 -0.077 0.000 1.379 156 H HN 0.099 nan 8.280 nan 0.000 0.501 157 E N 0.096 120.446 120.200 0.250 0.000 2.106 157 E HA -0.127 4.221 4.350 -0.004 0.000 0.192 157 E C 2.254 178.941 176.600 0.146 0.000 0.984 157 E CA 0.663 57.230 56.400 0.278 0.000 0.806 157 E CB -0.149 29.684 29.700 0.222 0.000 0.750 157 E HN 0.562 nan 8.360 nan 0.000 0.458 158 M N 0.970 120.597 119.600 0.045 0.000 2.159 158 M HA -0.137 4.341 4.480 -0.004 0.000 0.263 158 M C 1.435 177.729 176.300 -0.009 0.000 1.063 158 M CA 1.225 56.528 55.300 0.006 0.000 1.110 158 M CB -0.884 31.692 32.600 -0.040 0.000 1.374 158 M HN -0.034 nan 8.290 nan 0.000 0.411 159 D N -0.632 119.728 120.400 -0.067 0.000 2.144 159 D HA -0.158 4.480 4.640 -0.004 0.000 0.199 159 D C 1.957 178.184 176.300 -0.122 0.000 0.984 159 D CA 1.017 54.942 54.000 -0.125 0.000 0.834 159 D CB -0.363 40.295 40.800 -0.237 0.000 0.955 159 D HN 0.394 nan 8.370 nan 0.000 0.465 160 H N 0.096 119.126 119.070 -0.067 0.000 2.390 160 H HA -0.055 4.499 4.556 -0.003 0.000 0.298 160 H C 2.161 177.484 175.328 -0.008 0.000 1.106 160 H CA 0.707 56.736 56.048 -0.032 0.000 1.297 160 H CB -0.166 29.600 29.762 0.007 0.000 1.375 160 H HN 0.227 nan 8.280 nan 0.000 0.509 161 L N 0.638 121.934 121.223 0.121 0.000 2.465 161 L HA -0.117 4.221 4.340 -0.004 0.000 0.224 161 L C 1.469 178.363 176.870 0.040 0.000 1.145 161 L CA 0.609 55.494 54.840 0.074 0.000 0.834 161 L CB -0.022 42.071 42.059 0.058 0.000 0.944 161 L HN 0.173 nan 8.230 nan 0.000 0.451 162 Q N -0.259 119.552 119.800 0.019 0.000 2.282 162 Q HA 0.198 4.536 4.340 -0.004 0.000 0.206 162 Q C 1.405 177.402 176.000 -0.005 0.000 0.878 162 Q CA 0.669 56.472 55.803 -0.000 0.000 0.944 162 Q CB 0.754 29.481 28.738 -0.018 0.000 1.100 162 Q HN 0.445 nan 8.270 nan 0.000 0.509 163 G N 0.859 109.664 108.800 0.008 0.000 2.136 163 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.242 163 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.242 163 G C 0.045 174.925 174.900 -0.032 0.000 0.989 163 G CA 0.193 45.297 45.100 0.006 0.000 0.682 163 G HN 0.416 nan 8.290 nan 0.000 0.522 164 C N 1.022 120.275 119.300 -0.078 0.000 2.329 164 C HA 0.864 5.321 4.460 -0.004 0.000 0.329 164 C C 0.631 175.482 174.990 -0.232 0.000 1.275 164 C CA -0.868 58.072 59.018 -0.131 0.000 1.726 164 C CB 0.100 27.764 27.740 -0.127 0.000 2.291 164 C HN 0.434 nan 8.230 nan 0.000 0.514 165 L N 5.351 126.454 121.223 -0.201 0.000 2.303 165 L HA 0.512 4.849 4.340 -0.004 0.000 0.266 165 L C 0.940 177.704 176.870 -0.176 0.000 1.011 165 L CA -0.745 53.960 54.840 -0.226 0.000 0.818 165 L CB 1.489 43.481 42.059 -0.112 0.000 1.326 165 L HN 0.877 nan 8.230 nan 0.000 0.435 166 F N 0.667 120.491 119.950 -0.211 0.000 2.293 166 F HA -0.104 4.420 4.527 -0.005 0.000 0.300 166 F C 1.950 177.727 175.800 -0.038 0.000 1.086 166 F CA 0.915 58.853 58.000 -0.104 0.000 1.375 166 F CB -0.602 38.416 39.000 0.030 0.000 1.045 166 F HN 0.405 nan 8.300 nan 0.000 0.516 167 I N -0.938 119.050 120.570 -0.970 0.000 2.700 167 I HA -0.176 3.992 4.170 -0.004 0.000 0.261 167 I C 0.987 176.881 176.117 -0.373 0.000 1.219 167 I CA 1.342 62.208 61.300 -0.724 0.000 1.463 167 I CB -0.790 36.788 38.000 -0.704 0.000 1.092 167 I HN 0.019 nan 8.210 nan 0.000 0.452 168 D N 1.720 121.957 120.400 -0.271 0.000 2.317 168 D HA -0.028 4.609 4.640 -0.004 0.000 0.211 168 D C 1.656 177.871 176.300 -0.140 0.000 0.966 168 D CA 0.942 54.832 54.000 -0.183 0.000 0.876 168 D CB 0.112 40.822 40.800 -0.149 0.000 0.927 168 D HN 0.549 nan 8.370 nan 0.000 0.519 169 K N -0.285 120.043 120.400 -0.122 0.000 2.438 169 K HA 0.196 4.513 4.320 -0.004 0.000 0.206 169 K C 0.769 177.343 176.600 -0.043 0.000 1.081 169 K CA -0.157 56.081 56.287 -0.081 0.000 1.053 169 K CB 0.878 33.334 32.500 -0.073 0.000 0.908 169 K HN 0.156 nan 8.250 nan 0.000 0.556 170 M N 0.307 119.886 119.600 -0.036 0.000 2.202 170 M HA 0.223 4.701 4.480 -0.004 0.000 0.316 170 M C -0.067 176.237 176.300 0.008 0.000 1.138 170 M CA -0.071 55.256 55.300 0.044 0.000 1.151 170 M CB 0.453 33.104 32.600 0.084 0.000 1.422 170 M HN -0.240 nan 8.290 nan 0.000 0.471 171 D N 1.391 121.818 120.400 0.045 0.000 2.352 171 D HA 0.106 4.744 4.640 -0.004 0.000 0.245 171 D C 0.879 177.207 176.300 0.047 0.000 1.224 171 D CA 0.007 54.023 54.000 0.026 0.000 0.879 171 D CB 0.924 41.744 40.800 0.034 0.000 1.057 171 D HN 0.762 nan 8.370 nan 0.000 0.491 172 S N 3.952 119.651 115.700 -0.002 0.000 2.447 172 S HA -0.108 4.360 4.470 -0.004 0.000 0.233 172 S C 1.597 176.222 174.600 0.041 0.000 1.006 172 S CA 0.356 58.546 58.200 -0.017 0.000 0.957 172 S CB -0.039 63.097 63.200 -0.105 0.000 0.773 172 S HN 0.504 nan 8.310 nan 0.000 0.507 173 R N 1.281 121.799 120.500 0.031 0.000 2.307 173 R HA 0.036 4.374 4.340 -0.004 0.000 0.199 173 R C 1.694 178.034 176.300 0.068 0.000 1.000 173 R CA 1.315 57.437 56.100 0.035 0.000 1.023 173 R CB -0.380 29.926 30.300 0.010 0.000 0.908 173 R HN 0.760 nan 8.270 nan 0.000 0.473 174 T N -2.956 111.662 114.554 0.106 0.000 3.069 174 T HA 0.092 4.440 4.350 -0.004 0.000 0.252 174 T C 0.285 175.099 174.700 0.191 0.000 1.053 174 T CA -0.502 61.671 62.100 0.121 0.000 0.964 174 T CB -0.134 68.802 68.868 0.113 0.000 1.005 174 T HN -0.005 nan 8.240 nan 0.000 0.532 175 F N 3.094 123.082 119.950 0.063 0.000 2.578 175 F HA 0.464 4.988 4.527 -0.005 0.000 0.376 175 F C 0.376 176.250 175.800 0.123 0.000 1.085 175 F CA 0.539 58.603 58.000 0.107 0.000 1.260 175 F CB 0.690 39.704 39.000 0.024 0.000 1.095 175 F HN 0.112 nan 8.300 nan 0.000 0.573 176 T N 6.202 120.605 114.554 -0.251 0.000 2.932 176 T HA 0.268 4.616 4.350 -0.004 0.000 0.318 176 T C -0.736 173.847 174.700 -0.196 0.000 1.265 176 T CA -1.003 61.025 62.100 -0.121 0.000 1.036 176 T CB 0.634 69.485 68.868 -0.028 0.000 1.209 176 T HN 0.639 nan 8.240 nan 0.000 0.484 177 N N 1.673 120.236 118.700 -0.227 0.000 2.441 177 N HA 0.031 4.768 4.740 -0.004 0.000 0.251 177 N C 1.876 177.087 175.510 -0.499 0.000 1.242 177 N CA 0.388 53.036 53.050 -0.669 0.000 0.898 177 N CB 1.473 39.284 38.487 -1.126 0.000 1.100 177 N HN 0.605 nan 8.380 nan 0.000 0.443 178 V N 0.818 120.451 119.914 -0.468 0.000 2.970 178 V HA -0.164 3.954 4.120 -0.004 0.000 0.260 178 V C 1.392 177.420 176.094 -0.110 0.000 1.100 178 V CA 1.162 63.338 62.300 -0.206 0.000 1.122 178 V CB -1.295 30.446 31.823 -0.137 0.000 0.721 178 V HN 0.718 nan 8.190 nan 0.000 0.483 179 Y N -2.820 117.431 120.300 -0.083 0.000 2.529 179 Y HA 0.479 5.027 4.550 -0.003 0.000 0.290 179 Y C 0.742 176.504 175.900 -0.229 0.000 1.177 179 Y CA -2.089 55.925 58.100 -0.143 0.000 1.305 179 Y CB -0.976 37.376 38.460 -0.179 0.000 1.047 179 Y HN 0.315 nan 8.280 nan 0.000 0.522 180 W N 3.150 124.391 121.300 -0.097 0.000 2.573 180 W HA 0.640 5.299 4.660 -0.003 0.000 0.326 180 W C -0.301 176.198 176.519 -0.032 0.000 1.049 180 W CA -1.154 56.179 57.345 -0.020 0.000 1.220 180 W CB 1.683 31.099 29.460 -0.073 0.000 1.373 180 W HN -0.076 nan 8.180 nan 0.000 0.507 181 M N 1.502 121.260 119.600 0.263 0.000 2.520 181 M HA 0.533 5.010 4.480 -0.004 0.000 0.280 181 M C -1.587 174.812 176.300 0.164 0.000 1.232 181 M CA -1.090 54.305 55.300 0.159 0.000 0.892 181 M CB 2.197 34.841 32.600 0.073 0.000 1.728 181 M HN 0.258 nan 8.290 nan 0.000 0.475 182 K N 2.119 122.590 120.400 0.119 0.000 2.249 182 K HA 0.638 4.955 4.320 -0.004 0.000 0.280 182 K C -0.689 175.954 176.600 0.071 0.000 1.033 182 K CA -0.438 55.908 56.287 0.098 0.000 0.946 182 K CB 1.545 34.093 32.500 0.080 0.000 1.005 182 K HN 0.620 nan 8.250 nan 0.000 0.469 183 V N -0.013 119.939 119.914 0.064 0.000 3.040 183 V HA 0.461 4.578 4.120 -0.004 0.000 0.312 183 V C -0.624 175.492 176.094 0.037 0.000 1.115 183 V CA -1.343 60.983 62.300 0.043 0.000 0.998 183 V CB 1.896 33.740 31.823 0.035 0.000 1.042 183 V HN 0.591 nan 8.190 nan 0.000 0.433 184 N N 2.318 121.034 118.700 0.026 0.000 2.514 184 N HA 0.339 5.077 4.740 -0.004 0.000 0.277 184 N C -0.496 175.026 175.510 0.020 0.000 1.126 184 N CA -0.165 52.898 53.050 0.022 0.000 0.978 184 N CB 0.747 39.243 38.487 0.016 0.000 1.106 184 N HN 0.801 nan 8.380 nan 0.000 0.461 185 D N 0.000 120.412 120.400 0.020 0.000 6.856 185 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 185 D CA 0.000 54.010 54.000 0.017 0.000 0.868 185 D CB 0.000 40.812 40.800 0.019 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683