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 1y4t_1_D DATA FIRST_RESID 6 DATA SEQUENCE ELNIYSARHY NADFEIIKKF EEKTGIKVNH TQAKASELIK RLSLEGSNSP DATA SEQUENCE ADIFITADIS NLTEAKNLGL LSPVSSKYLE EFIPAHLRDK DKEWFAITKR DATA SEQUENCE ARIIAYNKNT NIDISKMKNY EDLAKAEFKG EIVMRSATAP YSKTLLASII DATA SEQUENCE ANDGNKEAKA WAKGVLENLA TNPKGGDRDQ ARQVFAGEAK FAVMNTYYIG DATA SEQUENCE LLKNSKNPKD VEVGNSLGII FPNQDNRGTH INISGIAMTK SSKNQDAAKK DATA SEQUENCE FMEFMLSPEI QKILTDSNYE FPIRNDVELS QTVKDFGTFK EDQIPVSKIA DATA SEQUENCE ENIKEAVKIY DEVGFR 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.623 176.600 0.039 0.000 1.382 6 E CA 0.000 56.420 56.400 0.034 0.000 0.976 6 E CB 0.000 29.716 29.700 0.026 0.000 0.812 7 L N 1.470 122.714 121.223 0.035 0.000 2.439 7 L HA 0.515 4.625 4.340 -0.385 0.000 0.270 7 L C -1.834 175.015 176.870 -0.035 0.000 0.972 7 L CA -0.194 54.643 54.840 -0.005 0.000 0.836 7 L CB 1.743 43.793 42.059 -0.014 0.000 1.255 7 L HN 0.629 nan 8.230 nan 0.000 0.404 8 N N 6.247 124.924 118.700 -0.038 0.000 2.457 8 N HA 0.550 5.059 4.740 -0.385 0.000 0.250 8 N C -1.055 174.447 175.510 -0.013 0.000 0.982 8 N CA -0.378 52.671 53.050 -0.001 0.000 0.941 8 N CB 1.280 39.765 38.487 -0.003 0.000 1.120 8 N HN 0.481 nan 8.380 nan 0.000 0.505 9 I N 2.978 123.584 120.570 0.061 0.000 2.354 9 I HA 0.229 4.169 4.170 -0.385 0.000 0.292 9 I C -0.799 175.544 176.117 0.376 0.000 0.989 9 I CA -0.759 60.605 61.300 0.106 0.000 1.188 9 I CB 0.670 38.658 38.000 -0.020 0.000 1.342 9 I HN 0.349 nan 8.210 nan 0.000 0.457 10 Y N 4.534 124.914 120.300 0.134 0.000 2.353 10 Y HA 0.370 4.689 4.550 -0.386 0.000 0.340 10 Y C 0.447 176.499 175.900 0.254 0.000 0.972 10 Y CA -0.979 57.225 58.100 0.174 0.000 1.157 10 Y CB 1.622 40.193 38.460 0.186 0.000 1.157 10 Y HN 0.384 nan 8.280 nan 0.000 0.495 11 S N 1.871 117.742 115.700 0.285 0.000 2.502 11 S HA 0.723 4.963 4.470 -0.385 0.000 0.304 11 S C 0.329 175.010 174.600 0.134 0.000 1.097 11 S CA -0.219 58.108 58.200 0.212 0.000 1.045 11 S CB 0.993 64.372 63.200 0.298 0.000 1.019 11 S HN 0.713 nan 8.310 nan 0.000 0.481 12 A N 4.778 127.660 122.820 0.105 0.000 2.308 12 A HA 0.345 4.434 4.320 -0.385 0.000 0.217 12 A C 0.962 178.619 177.584 0.122 0.000 1.216 12 A CA -0.156 51.943 52.037 0.102 0.000 0.864 12 A CB -0.013 19.046 19.000 0.099 0.000 0.902 12 A HN 0.787 nan 8.150 nan 0.000 0.499 13 R N 0.599 121.129 120.500 0.050 0.000 2.801 13 R HA 0.270 4.379 4.340 -0.385 0.000 0.273 13 R C -0.068 176.086 176.300 -0.243 0.000 1.080 13 R CA 0.395 56.405 56.100 -0.149 0.000 1.197 13 R CB 0.098 30.407 30.300 0.015 0.000 1.109 13 R HN 0.679 nan 8.270 nan 0.000 0.535 14 H N -0.439 118.221 119.070 -0.683 0.000 3.345 14 H HA 0.190 4.516 4.556 -0.383 0.000 0.215 14 H C -1.403 173.595 175.328 -0.550 0.000 1.368 14 H CA -0.399 55.350 56.048 -0.498 0.000 1.211 14 H CB -0.419 29.133 29.762 -0.350 0.000 2.467 14 H HN 0.400 nan 8.280 nan 0.000 0.530 15 Y N 0.408 120.727 120.300 0.031 0.000 2.391 15 Y HA 0.259 4.577 4.550 -0.387 0.000 0.341 15 Y C 1.003 176.833 175.900 -0.117 0.000 0.965 15 Y CA -1.123 56.959 58.100 -0.029 0.000 1.067 15 Y CB 1.376 39.751 38.460 -0.141 0.000 1.199 15 Y HN 0.021 nan 8.280 nan 0.000 0.450 16 N N 1.576 120.274 118.700 -0.004 0.000 2.205 16 N HA -0.171 4.338 4.740 -0.385 0.000 0.186 16 N C 1.842 176.805 175.510 -0.911 0.000 1.015 16 N CA 1.499 54.296 53.050 -0.422 0.000 0.862 16 N CB 0.024 38.443 38.487 -0.114 0.000 0.986 16 N HN 0.842 nan 8.380 nan 0.000 0.429 17 A N 0.537 123.126 122.820 -0.386 0.000 2.019 17 A HA -0.151 3.938 4.320 -0.385 0.000 0.219 17 A C 1.470 178.864 177.584 -0.317 0.000 1.164 17 A CA 1.569 53.401 52.037 -0.341 0.000 0.644 17 A CB -0.333 18.530 19.000 -0.228 0.000 0.805 17 A HN 0.144 nan 8.150 nan 0.000 0.449 18 D N -0.368 119.888 120.400 -0.240 0.000 2.219 18 D HA -0.107 4.302 4.640 -0.385 0.000 0.205 18 D C 1.521 177.801 176.300 -0.035 0.000 0.970 18 D CA 1.399 55.343 54.000 -0.094 0.000 0.851 18 D CB -0.421 40.385 40.800 0.010 0.000 0.943 18 D HN 0.690 nan 8.370 nan 0.000 0.488 19 F N 1.260 121.247 119.950 0.063 0.000 2.325 19 F HA 0.079 4.372 4.527 -0.391 0.000 0.299 19 F C 1.890 177.729 175.800 0.065 0.000 1.090 19 F CA 0.396 58.428 58.000 0.053 0.000 1.392 19 F CB -0.951 38.098 39.000 0.082 0.000 1.053 19 F HN -0.063 nan 8.300 nan 0.000 0.521 20 E N 1.687 122.058 120.200 0.286 0.000 2.152 20 E HA -0.134 3.985 4.350 -0.385 0.000 0.192 20 E C 2.199 178.900 176.600 0.168 0.000 0.983 20 E CA 1.233 57.769 56.400 0.226 0.000 0.818 20 E CB -0.921 28.866 29.700 0.144 0.000 0.758 20 E HN 0.535 nan 8.360 nan 0.000 0.467 21 I N 1.343 121.987 120.570 0.122 0.000 2.179 21 I HA -0.255 3.685 4.170 -0.385 0.000 0.242 21 I C 2.649 178.965 176.117 0.331 0.000 1.088 21 I CA 1.176 62.582 61.300 0.177 0.000 1.357 21 I CB -0.259 37.789 38.000 0.079 0.000 1.051 21 I HN 0.005 nan 8.210 nan 0.000 0.409 22 I N 0.339 121.073 120.570 0.272 0.000 2.286 22 I HA -0.260 3.680 4.170 -0.385 0.000 0.248 22 I C 2.383 178.665 176.117 0.275 0.000 1.115 22 I CA 1.122 62.600 61.300 0.296 0.000 1.392 22 I CB -0.265 37.810 38.000 0.125 0.000 1.065 22 I HN 0.100 nan 8.210 nan 0.000 0.418 23 K N 1.157 121.691 120.400 0.224 0.000 2.097 23 K HA -0.100 3.990 4.320 -0.385 0.000 0.205 23 K C 1.937 178.629 176.600 0.152 0.000 1.050 23 K CA 1.255 57.643 56.287 0.167 0.000 0.938 23 K CB -0.239 32.351 32.500 0.149 0.000 0.718 23 K HN 0.233 nan 8.250 nan 0.000 0.442 24 K N -0.759 119.767 120.400 0.209 0.000 2.097 24 K HA -0.096 3.994 4.320 -0.385 0.000 0.205 24 K C 1.999 178.672 176.600 0.123 0.000 1.050 24 K CA 1.130 57.547 56.287 0.216 0.000 0.938 24 K CB -0.252 32.444 32.500 0.327 0.000 0.718 24 K HN 0.059 nan 8.250 nan 0.000 0.442 25 F N 2.713 122.614 119.950 -0.082 0.000 2.134 25 F HA -0.165 4.310 4.527 -0.086 0.000 0.299 25 F C 1.894 177.547 175.800 -0.246 0.000 1.097 25 F CA 1.535 59.224 58.000 -0.518 0.000 1.264 25 F CB 0.016 38.836 39.000 -0.300 0.000 1.001 25 F HN 0.024 nan 8.300 nan 0.000 0.479 26 E N -0.075 120.103 120.200 -0.037 0.000 2.077 26 E HA -0.221 3.899 4.350 -0.385 0.000 0.193 26 E C 2.122 178.623 176.600 -0.165 0.000 0.989 26 E CA 1.523 57.859 56.400 -0.107 0.000 0.800 26 E CB -0.262 29.453 29.700 0.026 0.000 0.746 26 E HN 0.566 nan 8.360 nan 0.000 0.452 27 E N 0.769 120.909 120.200 -0.101 0.000 2.110 27 E HA -0.204 3.915 4.350 -0.385 0.000 0.193 27 E C 2.063 178.579 176.600 -0.140 0.000 0.988 27 E CA 0.881 57.230 56.400 -0.085 0.000 0.804 27 E CB 0.005 29.690 29.700 -0.025 0.000 0.745 27 E HN 0.078 nan 8.360 nan 0.000 0.458 28 K N 0.357 120.627 120.400 -0.217 0.000 2.031 28 K HA -0.109 3.980 4.320 -0.385 0.000 0.205 28 K C 2.142 178.560 176.600 -0.304 0.000 1.049 28 K CA 1.835 57.978 56.287 -0.239 0.000 0.939 28 K CB 0.070 32.399 32.500 -0.285 0.000 0.717 28 K HN 0.165 nan 8.250 nan 0.000 0.438 29 T N -4.275 109.991 114.554 -0.480 0.000 3.014 29 T HA 0.221 4.340 4.350 -0.385 0.000 0.250 29 T C 1.318 175.837 174.700 -0.302 0.000 1.060 29 T CA 0.503 62.329 62.100 -0.456 0.000 1.040 29 T CB 0.531 68.926 68.868 -0.790 0.000 0.971 29 T HN 0.377 nan 8.240 nan 0.000 0.497 30 G N 1.770 110.414 108.800 -0.260 0.000 2.168 30 G HA2 -0.189 3.540 3.960 -0.385 0.000 0.263 30 G HA3 -0.189 3.540 3.960 -0.385 0.000 0.263 30 G C -0.024 174.797 174.900 -0.131 0.000 0.977 30 G CA 0.136 45.143 45.100 -0.156 0.000 0.659 30 G HN 0.563 nan 8.290 nan 0.000 0.533 31 I N 0.856 121.316 120.570 -0.182 0.000 2.371 31 I HA 0.309 4.248 4.170 -0.385 0.000 0.290 31 I C 0.779 176.895 176.117 -0.002 0.000 1.028 31 I CA -0.995 60.260 61.300 -0.074 0.000 1.345 31 I CB 1.361 39.335 38.000 -0.043 0.000 1.407 31 I HN 0.084 nan 8.210 nan 0.000 0.501 32 K N 5.568 125.982 120.400 0.024 0.000 2.276 32 K HA 0.389 4.479 4.320 -0.385 0.000 0.283 32 K C -1.009 175.632 176.600 0.069 0.000 1.044 32 K CA -0.397 55.916 56.287 0.043 0.000 0.944 32 K CB 1.008 33.524 32.500 0.027 0.000 1.012 32 K HN 0.357 nan 8.250 nan 0.000 0.472 33 V N 4.954 124.917 119.914 0.081 0.000 2.407 33 V HA 0.151 4.040 4.120 -0.385 0.000 0.278 33 V C -0.150 175.980 176.094 0.060 0.000 1.037 33 V CA -0.849 61.481 62.300 0.050 0.000 0.900 33 V CB 1.300 33.138 31.823 0.026 0.000 0.983 33 V HN 0.746 nan 8.190 nan 0.000 0.459 34 N N 3.353 122.089 118.700 0.060 0.000 2.457 34 N HA 0.247 4.756 4.740 -0.385 0.000 0.250 34 N C -0.601 175.003 175.510 0.156 0.000 0.982 34 N CA -0.245 52.862 53.050 0.096 0.000 0.941 34 N CB 0.950 39.486 38.487 0.082 0.000 1.120 34 N HN 0.778 nan 8.380 nan 0.000 0.505 35 H N 1.745 120.843 119.070 0.045 0.000 2.597 35 H HA 0.254 4.583 4.556 -0.379 0.000 0.303 35 H C -0.747 174.616 175.328 0.057 0.000 1.057 35 H CA -0.256 55.825 56.048 0.055 0.000 1.261 35 H CB 0.802 30.603 29.762 0.065 0.000 1.397 35 H HN 0.247 nan 8.280 nan 0.000 0.461 36 T N 6.043 120.572 114.554 -0.041 0.000 2.756 36 T HA 0.164 4.283 4.350 -0.385 0.000 0.290 36 T C -0.158 174.385 174.700 -0.263 0.000 0.985 36 T CA -0.590 61.411 62.100 -0.164 0.000 0.955 36 T CB 1.315 70.074 68.868 -0.183 0.000 0.930 36 T HN 0.602 nan 8.240 nan 0.000 0.451 37 Q N 1.769 121.389 119.800 -0.301 0.000 2.322 37 Q HA 0.724 4.833 4.340 -0.385 0.000 0.265 37 Q C -0.821 175.101 176.000 -0.130 0.000 0.985 37 Q CA -0.618 55.050 55.803 -0.225 0.000 0.849 37 Q CB 2.109 30.701 28.738 -0.243 0.000 1.274 37 Q HN 0.849 nan 8.270 nan 0.000 0.449 38 A N 2.703 125.479 122.820 -0.073 0.000 2.557 38 A HA 0.501 4.590 4.320 -0.385 0.000 0.292 38 A C -1.293 176.284 177.584 -0.011 0.000 1.139 38 A CA -0.871 51.131 52.037 -0.057 0.000 0.665 38 A CB 1.117 20.063 19.000 -0.091 0.000 1.285 38 A HN 0.601 nan 8.150 nan 0.000 0.433 39 K N 0.416 120.804 120.400 -0.021 0.000 2.414 39 K HA 0.330 4.420 4.320 -0.385 0.000 0.272 39 K C 1.391 178.016 176.600 0.043 0.000 0.993 39 K CA 0.411 56.692 56.287 -0.010 0.000 0.964 39 K CB 0.833 33.312 32.500 -0.035 0.000 0.925 39 K HN 0.773 nan 8.250 nan 0.000 0.487 40 A N 2.259 125.122 122.820 0.073 0.000 1.892 40 A HA -0.240 3.849 4.320 -0.385 0.000 0.218 40 A C 2.197 179.860 177.584 0.132 0.000 1.188 40 A CA 2.356 54.493 52.037 0.167 0.000 0.631 40 A CB -0.890 18.202 19.000 0.153 0.000 0.822 40 A HN 0.866 nan 8.150 nan 0.000 0.447 41 S N -0.256 115.481 115.700 0.062 0.000 2.383 41 S HA -0.261 3.978 4.470 -0.385 0.000 0.229 41 S C 1.886 176.497 174.600 0.019 0.000 1.030 41 S CA 1.591 59.813 58.200 0.037 0.000 1.002 41 S CB -0.513 62.695 63.200 0.013 0.000 0.829 41 S HN 0.721 nan 8.310 nan 0.000 0.467 42 E N 1.254 121.458 120.200 0.008 0.000 2.051 42 E HA -0.094 4.026 4.350 -0.385 0.000 0.192 42 E C 2.090 178.676 176.600 -0.023 0.000 0.991 42 E CA 1.224 57.615 56.400 -0.015 0.000 0.799 42 E CB -0.271 29.410 29.700 -0.032 0.000 0.748 42 E HN 0.609 nan 8.360 nan 0.000 0.449 43 L N 0.558 121.783 121.223 0.004 0.000 2.046 43 L HA -0.175 3.934 4.340 -0.385 0.000 0.208 43 L C 2.538 179.372 176.870 -0.058 0.000 1.077 43 L CA 0.870 55.710 54.840 -0.000 0.000 0.747 43 L CB -0.329 41.824 42.059 0.157 0.000 0.896 43 L HN 0.256 nan 8.230 nan 0.000 0.432 44 I N -0.114 120.411 120.570 -0.075 0.000 2.252 44 I HA -0.305 3.634 4.170 -0.385 0.000 0.245 44 I C 2.713 178.788 176.117 -0.070 0.000 1.102 44 I CA 1.303 62.520 61.300 -0.137 0.000 1.385 44 I CB -0.273 37.699 38.000 -0.047 0.000 1.064 44 I HN 0.240 nan 8.210 nan 0.000 0.414 45 K N 1.223 121.605 120.400 -0.031 0.000 2.026 45 K HA -0.237 3.852 4.320 -0.385 0.000 0.208 45 K C 2.378 178.971 176.600 -0.013 0.000 1.048 45 K CA 1.465 57.741 56.287 -0.018 0.000 0.929 45 K CB -0.089 32.404 32.500 -0.012 0.000 0.713 45 K HN 0.085 nan 8.250 nan 0.000 0.439 46 R N 0.630 121.125 120.500 -0.008 0.000 2.083 46 R HA -0.110 4.000 4.340 -0.385 0.000 0.237 46 R C 2.365 178.703 176.300 0.063 0.000 1.137 46 R CA 1.579 57.693 56.100 0.023 0.000 0.951 46 R CB -0.298 30.003 30.300 0.002 0.000 0.851 46 R HN 0.224 nan 8.270 nan 0.000 0.434 47 L N -0.037 121.215 121.223 0.048 0.000 2.042 47 L HA -0.189 3.920 4.340 -0.385 0.000 0.210 47 L C 2.500 179.354 176.870 -0.026 0.000 1.076 47 L CA 1.446 56.283 54.840 -0.004 0.000 0.749 47 L CB -0.344 41.639 42.059 -0.128 0.000 0.893 47 L HN 0.231 nan 8.230 nan 0.000 0.432 48 S N 0.022 115.704 115.700 -0.030 0.000 2.356 48 S HA -0.110 4.130 4.470 -0.385 0.000 0.223 48 S C 1.926 176.522 174.600 -0.006 0.000 1.032 48 S CA 1.215 59.403 58.200 -0.020 0.000 1.005 48 S CB -0.267 62.923 63.200 -0.017 0.000 0.867 48 S HN 0.299 nan 8.310 nan 0.000 0.449 49 L N 0.987 122.210 121.223 0.000 0.000 2.217 49 L HA 0.007 4.116 4.340 -0.385 0.000 0.211 49 L C 2.348 179.225 176.870 0.011 0.000 1.107 49 L CA 0.960 55.803 54.840 0.005 0.000 0.783 49 L CB -0.451 41.611 42.059 0.005 0.000 0.919 49 L HN 0.307 nan 8.230 nan 0.000 0.442 50 E N 0.029 120.240 120.200 0.019 0.000 2.216 50 E HA 0.056 4.175 4.350 -0.385 0.000 0.192 50 E C 1.275 177.880 176.600 0.009 0.000 0.988 50 E CA 0.436 56.850 56.400 0.025 0.000 0.834 50 E CB 0.071 29.803 29.700 0.053 0.000 0.772 50 E HN 0.478 nan 8.360 nan 0.000 0.479 51 G N 0.555 109.354 108.800 -0.001 0.000 2.598 51 G HA2 -0.350 3.380 3.960 -0.385 0.000 0.244 51 G HA3 -0.350 3.380 3.960 -0.385 0.000 0.244 51 G C 0.798 175.690 174.900 -0.013 0.000 1.302 51 G CA 0.015 45.112 45.100 -0.006 0.000 0.903 51 G HN 0.212 nan 8.290 nan 0.000 0.575 52 S N 0.537 116.232 115.700 -0.009 0.000 2.382 52 S HA -0.089 4.150 4.470 -0.385 0.000 0.228 52 S C 1.725 176.317 174.600 -0.015 0.000 1.027 52 S CA 1.484 59.677 58.200 -0.012 0.000 0.991 52 S CB -0.190 63.007 63.200 -0.005 0.000 0.823 52 S HN 0.592 nan 8.310 nan 0.000 0.469 53 N N 1.628 120.323 118.700 -0.009 0.000 2.370 53 N HA 0.102 4.611 4.740 -0.385 0.000 0.198 53 N C 0.055 175.560 175.510 -0.008 0.000 1.156 53 N CA 0.021 53.067 53.050 -0.007 0.000 0.839 53 N CB 0.167 38.654 38.487 0.001 0.000 0.989 53 N HN 0.207 nan 8.380 nan 0.000 0.468 54 S N 1.966 117.655 115.700 -0.019 0.000 2.593 54 S HA 0.016 4.255 4.470 -0.385 0.000 0.300 54 S C -1.314 173.248 174.600 -0.063 0.000 1.267 54 S CA -0.949 57.233 58.200 -0.030 0.000 1.065 54 S CB 0.914 64.069 63.200 -0.075 0.000 0.807 54 S HN 0.098 nan 8.310 nan 0.000 0.499 55 P HA 0.072 nan 4.420 nan 0.000 0.222 55 P C 0.132 177.342 177.300 -0.150 0.000 1.147 55 P CA 0.636 63.713 63.100 -0.039 0.000 0.790 55 P CB -0.145 31.584 31.700 0.049 0.000 0.780 56 A N 0.638 123.222 122.820 -0.392 0.000 2.540 56 A HA -0.024 4.066 4.320 -0.385 0.000 0.239 56 A C 1.103 178.521 177.584 -0.276 0.000 1.061 56 A CA 0.605 52.274 52.037 -0.614 0.000 0.758 56 A CB -0.124 18.183 19.000 -1.154 0.000 0.991 56 A HN 0.068 nan 8.150 nan 0.000 0.502 57 D N 0.553 120.845 120.400 -0.179 0.000 2.431 57 D HA 0.176 4.586 4.640 -0.385 0.000 0.227 57 D C 0.052 176.331 176.300 -0.036 0.000 1.030 57 D CA 0.736 54.687 54.000 -0.083 0.000 0.897 57 D CB 0.422 41.190 40.800 -0.053 0.000 1.058 57 D HN 0.379 nan 8.370 nan 0.000 0.500 58 I N 0.868 121.419 120.570 -0.032 0.000 2.619 58 I HA 0.260 4.199 4.170 -0.385 0.000 0.292 58 I C -1.236 174.992 176.117 0.186 0.000 1.100 58 I CA -0.724 60.618 61.300 0.070 0.000 1.043 58 I CB 2.477 40.477 38.000 0.001 0.000 1.239 58 I HN -0.218 nan 8.210 nan 0.000 0.420 59 F N 7.341 127.336 119.950 0.075 0.000 2.449 59 F HA 0.645 4.940 4.527 -0.387 0.000 0.342 59 F C -0.744 175.149 175.800 0.156 0.000 1.127 59 F CA -1.178 56.898 58.000 0.126 0.000 0.975 59 F CB 0.966 40.036 39.000 0.118 0.000 1.146 59 F HN 0.187 nan 8.300 nan 0.000 0.444 60 I N 5.330 125.842 120.570 -0.097 0.000 2.474 60 I HA 0.497 4.436 4.170 -0.385 0.000 0.294 60 I C -0.152 175.741 176.117 -0.374 0.000 1.005 60 I CA -0.663 60.539 61.300 -0.162 0.000 1.113 60 I CB 2.278 40.313 38.000 0.060 0.000 1.289 60 I HN 0.658 nan 8.210 nan 0.000 0.436 61 T N 1.338 115.699 114.554 -0.321 0.000 2.888 61 T HA 0.729 4.848 4.350 -0.385 0.000 0.288 61 T C -0.047 174.636 174.700 -0.029 0.000 1.063 61 T CA -0.670 61.290 62.100 -0.233 0.000 1.010 61 T CB 2.101 70.779 68.868 -0.316 0.000 1.214 61 T HN 0.617 nan 8.240 nan 0.000 0.533 62 A N 0.586 123.455 122.820 0.082 0.000 2.713 62 A HA 0.622 4.711 4.320 -0.385 0.000 0.296 62 A C -0.088 177.666 177.584 0.283 0.000 1.255 62 A CA -0.231 51.938 52.037 0.219 0.000 0.955 62 A CB -0.983 18.270 19.000 0.421 0.000 1.149 62 A HN 0.937 nan 8.150 nan 0.000 0.538 63 D N -1.700 118.777 120.400 0.128 0.000 2.836 63 D HA 0.255 4.664 4.640 -0.385 0.000 0.215 63 D C 0.413 176.692 176.300 -0.034 0.000 1.255 63 D CA -0.556 53.514 54.000 0.117 0.000 0.822 63 D CB 0.751 41.646 40.800 0.159 0.000 1.656 63 D HN -0.088 nan 8.370 nan 0.000 0.511 64 I N 2.402 122.924 120.570 -0.079 0.000 2.252 64 I HA -0.084 3.856 4.170 -0.385 0.000 0.245 64 I C 1.588 177.541 176.117 -0.273 0.000 1.102 64 I CA 1.623 62.759 61.300 -0.273 0.000 1.385 64 I CB -0.271 37.564 38.000 -0.276 0.000 1.064 64 I HN 0.453 nan 8.210 nan 0.000 0.414 65 S N 0.687 116.317 115.700 -0.116 0.000 2.399 65 S HA -0.163 4.077 4.470 -0.385 0.000 0.231 65 S C 1.737 176.310 174.600 -0.046 0.000 1.022 65 S CA 1.680 59.832 58.200 -0.080 0.000 0.983 65 S CB -0.888 62.306 63.200 -0.011 0.000 0.803 65 S HN 0.611 nan 8.310 nan 0.000 0.480 66 N N 1.202 119.897 118.700 -0.009 0.000 2.166 66 N HA -0.001 4.508 4.740 -0.385 0.000 0.186 66 N C 1.562 177.154 175.510 0.136 0.000 1.019 66 N CA 0.903 54.004 53.050 0.085 0.000 0.856 66 N CB -0.280 38.268 38.487 0.102 0.000 0.993 66 N HN 0.280 nan 8.380 nan 0.000 0.426 67 L N 0.220 121.419 121.223 -0.039 0.000 2.056 67 L HA -0.130 3.979 4.340 -0.385 0.000 0.207 67 L C 2.239 179.075 176.870 -0.057 0.000 1.078 67 L CA 1.087 55.899 54.840 -0.046 0.000 0.749 67 L CB -0.540 41.335 42.059 -0.307 0.000 0.901 67 L HN 0.195 nan 8.230 nan 0.000 0.433 68 T N -1.057 113.371 114.554 -0.211 0.000 2.857 68 T HA -0.136 3.984 4.350 -0.385 0.000 0.266 68 T C 1.702 176.422 174.700 0.033 0.000 1.048 68 T CA 1.001 63.051 62.100 -0.084 0.000 1.139 68 T CB -0.094 68.695 68.868 -0.132 0.000 0.874 68 T HN 0.358 nan 8.240 nan 0.000 0.455 69 E N 1.296 121.516 120.200 0.034 0.000 2.038 69 E HA -0.128 3.991 4.350 -0.385 0.000 0.195 69 E C 2.599 179.244 176.600 0.075 0.000 1.000 69 E CA 1.162 57.597 56.400 0.058 0.000 0.803 69 E CB -0.251 29.487 29.700 0.063 0.000 0.750 69 E HN 0.469 nan 8.360 nan 0.000 0.448 70 A N 1.706 124.596 122.820 0.117 0.000 1.908 70 A HA -0.263 3.827 4.320 -0.385 0.000 0.218 70 A C 2.074 179.718 177.584 0.100 0.000 1.181 70 A CA 1.815 53.904 52.037 0.087 0.000 0.627 70 A CB -0.462 18.619 19.000 0.135 0.000 0.818 70 A HN 0.108 nan 8.150 nan 0.000 0.445 71 K N -0.427 120.064 120.400 0.152 0.000 2.032 71 K HA -0.205 3.884 4.320 -0.385 0.000 0.209 71 K C 1.448 178.111 176.600 0.104 0.000 1.048 71 K CA 1.767 58.149 56.287 0.158 0.000 0.927 71 K CB -0.244 32.400 32.500 0.240 0.000 0.712 71 K HN 0.416 nan 8.250 nan 0.000 0.441 72 N N 0.792 119.546 118.700 0.090 0.000 2.459 72 N HA -0.076 4.433 4.740 -0.385 0.000 0.181 72 N C 1.351 176.888 175.510 0.046 0.000 1.046 72 N CA 0.700 53.789 53.050 0.065 0.000 0.904 72 N CB 0.030 38.551 38.487 0.058 0.000 0.964 72 N HN 0.253 nan 8.380 nan 0.000 0.444 73 L N -0.505 120.742 121.223 0.041 0.000 2.591 73 L HA 0.183 4.292 4.340 -0.385 0.000 0.228 73 L C 0.960 177.844 176.870 0.022 0.000 1.133 73 L CA 0.046 54.901 54.840 0.025 0.000 0.880 73 L CB -0.274 41.792 42.059 0.012 0.000 1.033 73 L HN 0.169 nan 8.230 nan 0.000 0.450 74 G N 0.132 108.953 108.800 0.034 0.000 2.137 74 G HA2 -0.275 3.455 3.960 -0.385 0.000 0.237 74 G HA3 -0.275 3.455 3.960 -0.385 0.000 0.237 74 G C 0.591 175.506 174.900 0.025 0.000 1.002 74 G CA 0.212 45.331 45.100 0.031 0.000 0.702 74 G HN 0.351 nan 8.290 nan 0.000 0.515 75 L N -0.954 120.284 121.223 0.026 0.000 2.554 75 L HA 0.428 4.537 4.340 -0.385 0.000 0.225 75 L C 1.326 178.214 176.870 0.029 0.000 1.104 75 L CA 0.227 55.069 54.840 0.004 0.000 0.866 75 L CB -0.004 42.030 42.059 -0.041 0.000 1.047 75 L HN 0.218 nan 8.230 nan 0.000 0.468 76 L N -1.569 119.698 121.223 0.073 0.000 2.313 76 L HA 0.511 4.620 4.340 -0.385 0.000 0.268 76 L C -0.110 176.816 176.870 0.094 0.000 1.010 76 L CA -0.421 54.485 54.840 0.111 0.000 0.814 76 L CB 1.913 44.081 42.059 0.181 0.000 1.304 76 L HN -0.216 nan 8.230 nan 0.000 0.441 77 S N 0.518 116.282 115.700 0.107 0.000 2.532 77 S HA 0.598 4.837 4.470 -0.385 0.000 0.299 77 S C -2.653 172.015 174.600 0.114 0.000 1.105 77 S CA -1.406 56.847 58.200 0.088 0.000 1.018 77 S CB 1.809 65.050 63.200 0.069 0.000 1.021 77 S HN 0.227 nan 8.310 nan 0.000 0.483 78 P HA 0.173 nan 4.420 nan 0.000 0.268 78 P C -1.240 176.140 177.300 0.133 0.000 1.204 78 P CA -0.218 62.947 63.100 0.108 0.000 0.768 78 P CB 0.474 32.213 31.700 0.064 0.000 0.842 79 V N 2.828 122.868 119.914 0.210 0.000 2.487 79 V HA 0.364 4.253 4.120 -0.385 0.000 0.298 79 V C 0.183 176.360 176.094 0.139 0.000 1.028 79 V CA -0.304 62.077 62.300 0.136 0.000 0.860 79 V CB 1.759 33.614 31.823 0.053 0.000 0.991 79 V HN 0.495 nan 8.190 nan 0.000 0.427 80 S N 3.523 119.263 115.700 0.067 0.000 2.532 80 S HA 0.551 4.790 4.470 -0.385 0.000 0.318 80 S C -0.385 174.226 174.600 0.019 0.000 1.083 80 S CA -0.295 57.938 58.200 0.055 0.000 1.131 80 S CB 0.775 64.001 63.200 0.043 0.000 0.973 80 S HN 0.838 nan 8.310 nan 0.000 0.468 81 S N 4.381 120.082 115.700 0.002 0.000 2.707 81 S HA 0.402 4.641 4.470 -0.385 0.000 0.303 81 S C 0.794 175.402 174.600 0.013 0.000 1.132 81 S CA -0.722 57.478 58.200 -0.001 0.000 1.046 81 S CB 0.889 64.061 63.200 -0.047 0.000 1.004 81 S HN 0.777 nan 8.310 nan 0.000 0.483 82 K N 2.813 123.227 120.400 0.022 0.000 2.152 82 K HA -0.152 3.938 4.320 -0.385 0.000 0.206 82 K C 1.187 177.774 176.600 -0.022 0.000 1.048 82 K CA 1.597 57.880 56.287 -0.007 0.000 0.933 82 K CB -0.243 32.256 32.500 -0.003 0.000 0.721 82 K HN 0.790 nan 8.250 nan 0.000 0.447 83 Y N 1.492 121.765 120.300 -0.044 0.000 2.114 83 Y HA -0.194 4.134 4.550 -0.370 0.000 0.284 83 Y C 1.876 177.789 175.900 0.021 0.000 1.143 83 Y CA 1.403 59.508 58.100 0.009 0.000 1.135 83 Y CB -0.079 38.422 38.460 0.068 0.000 0.980 83 Y HN -0.072 nan 8.280 nan 0.000 0.499 84 L N -0.207 121.065 121.223 0.082 0.000 2.083 84 L HA -0.204 3.905 4.340 -0.385 0.000 0.209 84 L C 2.183 179.035 176.870 -0.029 0.000 1.083 84 L CA 1.637 56.476 54.840 -0.002 0.000 0.752 84 L CB -0.495 41.447 42.059 -0.194 0.000 0.899 84 L HN 0.293 nan 8.230 nan 0.000 0.433 85 E N -0.278 119.891 120.200 -0.053 0.000 2.216 85 E HA -0.224 3.896 4.350 -0.385 0.000 0.192 85 E C 1.963 178.461 176.600 -0.171 0.000 0.988 85 E CA 0.704 57.069 56.400 -0.058 0.000 0.834 85 E CB 0.153 29.833 29.700 -0.035 0.000 0.772 85 E HN 0.450 nan 8.360 nan 0.000 0.479 86 E N 0.029 120.028 120.200 -0.334 0.000 2.107 86 E HA -0.109 4.010 4.350 -0.385 0.000 0.191 86 E C 1.206 177.427 176.600 -0.632 0.000 0.982 86 E CA 0.864 56.919 56.400 -0.574 0.000 0.809 86 E CB 0.091 29.253 29.700 -0.898 0.000 0.756 86 E HN 0.212 nan 8.360 nan 0.000 0.459 87 F N -0.013 119.795 119.950 -0.237 0.000 2.731 87 F HA 0.311 4.607 4.527 -0.385 0.000 0.298 87 F C 0.448 176.168 175.800 -0.133 0.000 1.106 87 F CA -0.273 57.598 58.000 -0.215 0.000 1.329 87 F CB 0.767 39.570 39.000 -0.329 0.000 1.100 87 F HN -0.121 nan 8.300 nan 0.000 0.592 88 I N 1.897 122.481 120.570 0.024 0.000 2.339 88 I HA 0.286 4.225 4.170 -0.385 0.000 0.290 88 I C -2.405 173.672 176.117 -0.065 0.000 0.994 88 I CA -2.358 58.948 61.300 0.009 0.000 1.191 88 I CB 1.155 39.201 38.000 0.077 0.000 1.343 88 I HN -0.315 nan 8.210 nan 0.000 0.458 89 P HA 0.009 nan 4.420 nan 0.000 0.267 89 P C 0.557 177.697 177.300 -0.266 0.000 1.200 89 P CA -0.006 62.959 63.100 -0.226 0.000 0.772 89 P CB 0.877 32.316 31.700 -0.436 0.000 0.855 90 A N 3.116 125.854 122.820 -0.136 0.000 1.986 90 A HA -0.247 3.842 4.320 -0.385 0.000 0.220 90 A C 1.603 179.133 177.584 -0.090 0.000 1.171 90 A CA 2.167 54.149 52.037 -0.092 0.000 0.640 90 A CB -1.750 17.239 19.000 -0.019 0.000 0.811 90 A HN 0.832 nan 8.150 nan 0.000 0.451 91 H N -2.292 116.772 119.070 -0.011 0.000 2.556 91 H HA 0.396 4.723 4.556 -0.383 0.000 0.268 91 H C 0.942 176.314 175.328 0.074 0.000 0.996 91 H CA 0.710 56.771 56.048 0.021 0.000 1.157 91 H CB -0.275 29.498 29.762 0.019 0.000 1.355 91 H HN 0.371 nan 8.280 nan 0.000 0.597 92 L N 1.159 122.260 121.223 -0.205 0.000 3.014 92 L HA 0.362 4.471 4.340 -0.385 0.000 0.263 92 L C 0.013 176.927 176.870 0.073 0.000 1.207 92 L CA -0.417 54.419 54.840 -0.008 0.000 1.017 92 L CB 0.116 42.108 42.059 -0.112 0.000 1.360 92 L HN 0.328 nan 8.230 nan 0.000 0.560 93 R N -2.426 117.968 120.500 -0.177 0.000 2.739 93 R HA 0.408 4.518 4.340 -0.385 0.000 0.271 93 R C -1.315 174.249 176.300 -1.227 0.000 1.010 93 R CA -0.991 54.713 56.100 -0.660 0.000 0.897 93 R CB 1.198 31.242 30.300 -0.426 0.000 1.236 93 R HN -0.248 nan 8.270 nan 0.000 0.466 94 D N 1.335 120.473 120.400 -2.103 0.000 2.450 94 D HA 0.025 4.434 4.640 -0.385 0.000 0.247 94 D C 0.500 176.346 176.300 -0.757 0.000 1.162 94 D CA 0.273 53.280 54.000 -1.655 0.000 0.879 94 D CB 1.143 40.868 40.800 -1.791 0.000 1.163 94 D HN 0.527 nan 8.370 nan 0.000 0.472 95 K N 2.188 122.333 120.400 -0.424 0.000 2.113 95 K HA -0.147 3.942 4.320 -0.385 0.000 0.208 95 K C 0.518 176.997 176.600 -0.202 0.000 1.047 95 K CA 1.182 57.331 56.287 -0.231 0.000 0.928 95 K CB 0.135 32.564 32.500 -0.119 0.000 0.716 95 K HN 0.516 nan 8.250 nan 0.000 0.446 96 D N 0.419 120.685 120.400 -0.222 0.000 2.328 96 D HA 0.024 4.433 4.640 -0.385 0.000 0.221 96 D C -0.198 175.999 176.300 -0.172 0.000 1.072 96 D CA 0.241 54.153 54.000 -0.146 0.000 0.850 96 D CB 0.397 41.145 40.800 -0.085 0.000 0.922 96 D HN 0.112 nan 8.370 nan 0.000 0.516 97 K N 0.110 120.319 120.400 -0.317 0.000 3.230 97 K HA -0.208 3.882 4.320 -0.385 0.000 0.285 97 K C 0.468 176.954 176.600 -0.190 0.000 1.196 97 K CA 0.599 56.727 56.287 -0.265 0.000 0.838 97 K CB -1.440 31.086 32.500 0.043 0.000 1.262 97 K HN 0.307 nan 8.250 nan 0.000 0.492 98 E N -0.261 119.738 120.200 -0.336 0.000 2.460 98 E HA 0.027 4.146 4.350 -0.385 0.000 0.200 98 E C 0.446 177.075 176.600 0.047 0.000 1.011 98 E CA 0.353 56.727 56.400 -0.045 0.000 0.912 98 E CB 0.357 30.088 29.700 0.053 0.000 0.953 98 E HN 0.472 nan 8.360 nan 0.000 0.494 99 W N -0.373 120.725 121.300 -0.336 0.000 3.167 99 W HA 0.577 5.005 4.660 -0.387 0.000 0.324 99 W C -1.831 174.305 176.519 -0.638 0.000 1.230 99 W CA -0.987 56.230 57.345 -0.212 0.000 1.184 99 W CB 0.460 29.885 29.460 -0.058 0.000 1.414 99 W HN -0.309 nan 8.180 nan 0.000 0.551 100 F N 1.498 121.685 119.950 0.396 0.000 2.588 100 F HA 0.568 4.868 4.527 -0.378 0.000 0.314 100 F C 0.462 176.419 175.800 0.261 0.000 1.134 100 F CA -0.997 57.140 58.000 0.229 0.000 0.961 100 F CB 1.769 40.828 39.000 0.099 0.000 1.239 100 F HN 0.561 nan 8.300 nan 0.000 0.448 101 A N 3.055 126.101 122.820 0.376 0.000 2.440 101 A HA 0.525 4.615 4.320 -0.385 0.000 0.251 101 A C 0.874 178.556 177.584 0.164 0.000 1.089 101 A CA -0.159 52.018 52.037 0.233 0.000 0.779 101 A CB -0.011 19.097 19.000 0.180 0.000 1.022 101 A HN 0.946 nan 8.150 nan 0.000 0.492 102 I N 0.067 120.697 120.570 0.099 0.000 3.790 102 I HA 0.250 4.189 4.170 -0.385 0.000 0.305 102 I C 0.686 176.800 176.117 -0.004 0.000 1.253 102 I CA 0.658 61.978 61.300 0.035 0.000 1.355 102 I CB 0.164 38.167 38.000 0.006 0.000 1.137 102 I HN 0.588 nan 8.210 nan 0.000 0.435 103 T N -1.105 113.450 114.554 0.003 0.000 2.816 103 T HA 0.564 4.683 4.350 -0.385 0.000 0.299 103 T C -0.904 173.825 174.700 0.048 0.000 1.230 103 T CA -0.879 61.219 62.100 -0.003 0.000 1.007 103 T CB 2.559 71.375 68.868 -0.086 0.000 1.289 103 T HN 0.125 nan 8.240 nan 0.000 0.508 104 K N 0.582 121.053 120.400 0.118 0.000 2.267 104 K HA 0.790 4.879 4.320 -0.385 0.000 0.246 104 K C -0.501 176.294 176.600 0.325 0.000 0.954 104 K CA -1.111 55.287 56.287 0.184 0.000 0.824 104 K CB 1.560 34.166 32.500 0.178 0.000 1.167 104 K HN 0.773 nan 8.250 nan 0.000 0.431 105 R N 0.091 120.776 120.500 0.308 0.000 2.668 105 R HA 0.685 4.794 4.340 -0.385 0.000 0.272 105 R C -1.733 174.756 176.300 0.315 0.000 1.019 105 R CA -0.961 55.377 56.100 0.396 0.000 0.894 105 R CB 1.518 31.994 30.300 0.294 0.000 1.228 105 R HN 0.596 nan 8.270 nan 0.000 0.460 106 A N 2.257 125.300 122.820 0.371 0.000 2.317 106 A HA 0.607 4.696 4.320 -0.385 0.000 0.327 106 A C -0.488 177.181 177.584 0.142 0.000 1.178 106 A CA -0.879 51.310 52.037 0.253 0.000 0.817 106 A CB 1.095 20.260 19.000 0.275 0.000 1.189 106 A HN 0.710 nan 8.150 nan 0.000 0.489 107 R N 1.905 122.524 120.500 0.199 0.000 2.198 107 R HA 0.485 4.594 4.340 -0.385 0.000 0.339 107 R C -0.491 175.948 176.300 0.233 0.000 1.020 107 R CA -0.262 55.953 56.100 0.192 0.000 0.864 107 R CB -0.011 30.455 30.300 0.276 0.000 1.105 107 R HN 0.749 nan 8.270 nan 0.000 0.463 108 I N 1.233 121.845 120.570 0.070 0.000 3.237 108 I HA 0.556 4.495 4.170 -0.385 0.000 0.308 108 I C -0.599 175.519 176.117 0.002 0.000 1.093 108 I CA -1.031 60.253 61.300 -0.026 0.000 1.001 108 I CB 1.067 38.880 38.000 -0.313 0.000 1.245 108 I HN 0.379 nan 8.210 nan 0.000 0.485 109 I N 2.133 122.672 120.570 -0.052 0.000 2.355 109 I HA 0.678 4.617 4.170 -0.385 0.000 0.288 109 I C -0.163 175.979 176.117 0.042 0.000 0.999 109 I CA -0.677 60.634 61.300 0.018 0.000 1.163 109 I CB 1.375 39.363 38.000 -0.020 0.000 1.316 109 I HN 0.826 nan 8.210 nan 0.000 0.454 110 A N 6.901 129.755 122.820 0.057 0.000 2.312 110 A HA 0.808 4.898 4.320 -0.385 0.000 0.326 110 A C -1.006 176.656 177.584 0.130 0.000 1.172 110 A CA -0.317 51.717 52.037 -0.005 0.000 0.821 110 A CB 0.752 19.692 19.000 -0.100 0.000 1.166 110 A HN 0.720 nan 8.150 nan 0.000 0.493 111 Y N 0.264 120.548 120.300 -0.027 0.000 2.665 111 Y HA 0.661 4.981 4.550 -0.384 0.000 0.336 111 Y C -0.282 175.566 175.900 -0.087 0.000 1.085 111 Y CA -1.647 56.392 58.100 -0.102 0.000 1.096 111 Y CB 1.187 39.584 38.460 -0.106 0.000 1.301 111 Y HN 0.467 nan 8.280 nan 0.000 0.493 112 N N 1.804 120.513 118.700 0.016 0.000 2.469 112 N HA 0.080 4.589 4.740 -0.385 0.000 0.239 112 N C 0.130 175.670 175.510 0.050 0.000 1.053 112 N CA -0.359 52.670 53.050 -0.035 0.000 0.937 112 N CB 0.910 39.378 38.487 -0.031 0.000 1.163 112 N HN 0.892 nan 8.380 nan 0.000 0.509 113 K N 1.829 122.167 120.400 -0.102 0.000 2.555 113 K HA 0.060 4.149 4.320 -0.385 0.000 0.193 113 K C -0.052 176.576 176.600 0.047 0.000 1.032 113 K CA 0.694 56.999 56.287 0.030 0.000 1.004 113 K CB 0.195 32.637 32.500 -0.097 0.000 0.804 113 K HN 0.172 nan 8.250 nan 0.000 0.496 114 N N 1.704 120.416 118.700 0.020 0.000 2.313 114 N HA 0.000 4.510 4.740 -0.385 0.000 0.207 114 N C -0.411 175.103 175.510 0.006 0.000 1.141 114 N CA 0.517 53.578 53.050 0.017 0.000 0.830 114 N CB 0.855 39.352 38.487 0.016 0.000 1.008 114 N HN 0.486 nan 8.380 nan 0.000 0.481 115 T N -2.662 111.905 114.554 0.022 0.000 2.916 115 T HA 0.379 4.498 4.350 -0.385 0.000 0.292 115 T C -0.313 174.406 174.700 0.030 0.000 1.064 115 T CA -0.954 61.151 62.100 0.008 0.000 1.011 115 T CB 1.542 70.400 68.868 -0.017 0.000 1.152 115 T HN -0.166 nan 8.240 nan 0.000 0.510 116 N N 1.401 120.108 118.700 0.011 0.000 2.482 116 N HA 0.396 4.905 4.740 -0.385 0.000 0.242 116 N C -1.120 174.389 175.510 -0.001 0.000 1.100 116 N CA -0.286 52.772 53.050 0.012 0.000 0.946 116 N CB 0.518 39.008 38.487 0.006 0.000 1.227 116 N HN 0.652 nan 8.380 nan 0.000 0.508 117 I N 0.982 121.549 120.570 -0.005 0.000 2.509 117 I HA 0.231 4.170 4.170 -0.385 0.000 0.293 117 I C -0.599 175.498 176.117 -0.034 0.000 1.020 117 I CA -1.006 60.273 61.300 -0.035 0.000 1.088 117 I CB 1.694 39.640 38.000 -0.091 0.000 1.267 117 I HN 0.161 nan 8.210 nan 0.000 0.430 118 D N 6.939 127.350 120.400 0.019 0.000 2.352 118 D HA 0.189 4.598 4.640 -0.385 0.000 0.245 118 D C 0.836 177.199 176.300 0.106 0.000 1.224 118 D CA 0.002 54.029 54.000 0.045 0.000 0.879 118 D CB 0.462 41.301 40.800 0.066 0.000 1.057 118 D HN 0.543 nan 8.370 nan 0.000 0.491 119 I N 0.931 121.507 120.570 0.009 0.000 3.928 119 I HA 0.104 4.044 4.170 -0.385 0.000 0.335 119 I C 1.454 177.572 176.117 0.001 0.000 1.325 119 I CA -0.273 61.031 61.300 0.007 0.000 1.107 119 I CB 0.120 37.977 38.000 -0.238 0.000 1.014 119 I HN 0.174 nan 8.210 nan 0.000 0.400 120 S N 1.733 117.450 115.700 0.029 0.000 2.442 120 S HA -0.080 4.159 4.470 -0.385 0.000 0.236 120 S C 1.614 176.241 174.600 0.045 0.000 1.007 120 S CA 0.844 59.060 58.200 0.026 0.000 0.965 120 S CB -0.439 62.777 63.200 0.026 0.000 0.773 120 S HN 0.659 nan 8.310 nan 0.000 0.504 121 K N -0.233 120.229 120.400 0.102 0.000 2.358 121 K HA 0.355 4.444 4.320 -0.385 0.000 0.200 121 K C 0.008 176.712 176.600 0.175 0.000 1.030 121 K CA -0.111 56.270 56.287 0.156 0.000 1.097 121 K CB 0.256 32.867 32.500 0.185 0.000 0.862 121 K HN 0.327 nan 8.250 nan 0.000 0.534 122 M N 1.584 121.160 119.600 -0.041 0.000 2.741 122 M HA 0.183 4.432 4.480 -0.385 0.000 0.283 122 M C -0.124 176.032 176.300 -0.239 0.000 1.176 122 M CA 0.036 55.115 55.300 -0.368 0.000 1.139 122 M CB 0.442 32.453 32.600 -0.981 0.000 1.234 122 M HN -0.222 nan 8.290 nan 0.000 0.497 123 K N 0.879 121.195 120.400 -0.140 0.000 2.387 123 K HA 0.366 4.456 4.320 -0.385 0.000 0.197 123 K C -0.177 176.336 176.600 -0.144 0.000 1.127 123 K CA 0.410 56.634 56.287 -0.105 0.000 0.950 123 K CB 0.528 33.002 32.500 -0.043 0.000 1.017 123 K HN 0.473 nan 8.250 nan 0.000 0.519 124 N N -0.013 118.605 118.700 -0.138 0.000 2.328 124 N HA 0.162 4.671 4.740 -0.385 0.000 0.299 124 N C 0.658 176.084 175.510 -0.140 0.000 1.179 124 N CA -0.445 52.508 53.050 -0.162 0.000 0.793 124 N CB 0.738 39.199 38.487 -0.044 0.000 1.366 124 N HN -0.177 nan 8.380 nan 0.000 0.493 125 Y N 0.927 121.237 120.300 0.017 0.000 2.151 125 Y HA -0.209 4.110 4.550 -0.385 0.000 0.284 125 Y C 2.416 178.470 175.900 0.258 0.000 1.166 125 Y CA 1.477 59.621 58.100 0.074 0.000 1.163 125 Y CB -0.199 38.173 38.460 -0.146 0.000 0.974 125 Y HN 0.706 nan 8.280 nan 0.000 0.511 126 E N 0.384 120.745 120.200 0.268 0.000 2.114 126 E HA -0.272 3.847 4.350 -0.385 0.000 0.199 126 E C 1.417 178.192 176.600 0.292 0.000 1.008 126 E CA 1.716 58.305 56.400 0.314 0.000 0.810 126 E CB -0.114 29.685 29.700 0.165 0.000 0.739 126 E HN 0.450 nan 8.360 nan 0.000 0.456 127 D N 0.454 120.951 120.400 0.162 0.000 2.221 127 D HA -0.168 4.241 4.640 -0.385 0.000 0.204 127 D C 2.070 178.407 176.300 0.062 0.000 0.982 127 D CA 0.727 54.797 54.000 0.115 0.000 0.857 127 D CB -0.219 40.585 40.800 0.007 0.000 0.934 127 D HN 0.331 nan 8.370 nan 0.000 0.475 128 L N 0.455 121.699 121.223 0.036 0.000 2.187 128 L HA -0.152 3.958 4.340 -0.385 0.000 0.213 128 L C 2.183 179.039 176.870 -0.023 0.000 1.100 128 L CA 1.127 55.944 54.840 -0.040 0.000 0.765 128 L CB -0.295 41.823 42.059 0.098 0.000 0.904 128 L HN -0.017 nan 8.230 nan 0.000 0.437 129 A N -1.091 121.745 122.820 0.025 0.000 2.308 129 A HA 0.098 4.188 4.320 -0.385 0.000 0.217 129 A C 0.830 178.463 177.584 0.082 0.000 1.216 129 A CA -0.149 51.872 52.037 -0.027 0.000 0.864 129 A CB -0.053 18.912 19.000 -0.059 0.000 0.902 129 A HN 0.159 nan 8.150 nan 0.000 0.499 130 K N -0.428 120.078 120.400 0.176 0.000 2.202 130 K HA 0.439 4.529 4.320 -0.385 0.000 0.264 130 K C 1.247 177.911 176.600 0.106 0.000 1.010 130 K CA 0.157 56.535 56.287 0.153 0.000 0.940 130 K CB 0.945 33.559 32.500 0.191 0.000 0.983 130 K HN 0.159 nan 8.250 nan 0.000 0.475 131 A N 2.677 125.509 122.820 0.021 0.000 1.930 131 A HA -0.190 3.900 4.320 -0.385 0.000 0.217 131 A C 1.768 179.313 177.584 -0.065 0.000 1.175 131 A CA 1.615 53.645 52.037 -0.011 0.000 0.627 131 A CB -0.557 18.429 19.000 -0.022 0.000 0.815 131 A HN 0.930 nan 8.150 nan 0.000 0.443 132 E N -1.355 118.735 120.200 -0.184 0.000 2.401 132 E HA -0.153 3.967 4.350 -0.385 0.000 0.199 132 E C 0.432 176.773 176.600 -0.432 0.000 1.023 132 E CA 0.870 57.061 56.400 -0.348 0.000 0.859 132 E CB -0.380 29.000 29.700 -0.534 0.000 0.780 132 E HN 0.621 nan 8.360 nan 0.000 0.523 133 F N 1.487 121.449 119.950 0.021 0.000 2.639 133 F HA 0.267 4.563 4.527 -0.384 0.000 0.300 133 F C 0.708 176.531 175.800 0.039 0.000 1.109 133 F CA -0.658 57.371 58.000 0.049 0.000 1.335 133 F CB 0.239 39.258 39.000 0.031 0.000 1.014 133 F HN -0.197 nan 8.300 nan 0.000 0.537 134 K N 0.591 121.063 120.400 0.120 0.000 2.472 134 K HA 0.298 4.388 4.320 -0.385 0.000 0.280 134 K C 1.322 177.966 176.600 0.073 0.000 1.028 134 K CA 1.132 57.463 56.287 0.073 0.000 1.045 134 K CB 0.042 32.556 32.500 0.023 0.000 0.902 134 K HN 0.468 nan 8.250 nan 0.000 0.478 135 G N 3.492 112.329 108.800 0.063 0.000 2.176 135 G HA2 -0.261 3.469 3.960 -0.385 0.000 0.253 135 G HA3 -0.261 3.469 3.960 -0.385 0.000 0.253 135 G C 0.431 175.378 174.900 0.078 0.000 0.979 135 G CA 0.478 45.608 45.100 0.051 0.000 0.641 135 G HN 0.768 nan 8.290 nan 0.000 0.530 136 E N -0.361 119.924 120.200 0.141 0.000 2.526 136 E HA 0.320 4.439 4.350 -0.385 0.000 0.208 136 E C 1.126 177.844 176.600 0.196 0.000 0.997 136 E CA 0.268 56.777 56.400 0.182 0.000 0.961 136 E CB 0.582 30.477 29.700 0.326 0.000 1.030 136 E HN 0.814 nan 8.360 nan 0.000 0.483 137 I N -1.064 119.598 120.570 0.154 0.000 2.562 137 I HA 0.552 4.491 4.170 -0.385 0.000 0.301 137 I C -0.309 175.855 176.117 0.078 0.000 1.003 137 I CA -1.285 60.095 61.300 0.134 0.000 1.127 137 I CB 1.829 39.884 38.000 0.090 0.000 1.304 137 I HN -0.304 nan 8.210 nan 0.000 0.446 138 V N 3.229 123.189 119.914 0.076 0.000 2.789 138 V HA 0.755 4.644 4.120 -0.385 0.000 0.311 138 V C -0.601 175.529 176.094 0.061 0.000 1.073 138 V CA -0.610 61.721 62.300 0.052 0.000 0.921 138 V CB 1.720 33.563 31.823 0.034 0.000 1.009 138 V HN 1.057 nan 8.190 nan 0.000 0.426 139 M N 4.198 123.833 119.600 0.059 0.000 2.470 139 M HA 0.596 4.845 4.480 -0.385 0.000 0.285 139 M C -0.382 175.949 176.300 0.052 0.000 1.213 139 M CA -0.710 54.631 55.300 0.069 0.000 0.901 139 M CB 2.579 35.235 32.600 0.094 0.000 1.718 139 M HN 1.071 nan 8.290 nan 0.000 0.469 140 R N 1.900 122.420 120.500 0.033 0.000 2.738 140 R HA 0.401 4.510 4.340 -0.385 0.000 0.275 140 R C -0.069 176.219 176.300 -0.020 0.000 1.121 140 R CA -0.422 55.679 56.100 0.001 0.000 1.207 140 R CB 0.443 30.736 30.300 -0.012 0.000 1.141 140 R HN 0.683 nan 8.270 nan 0.000 0.571 141 S N -0.440 115.234 115.700 -0.043 0.000 2.599 141 S HA -0.033 4.206 4.470 -0.385 0.000 0.303 141 S C 1.407 175.871 174.600 -0.227 0.000 1.267 141 S CA 0.271 58.427 58.200 -0.074 0.000 1.055 141 S CB 0.379 63.534 63.200 -0.075 0.000 0.790 141 S HN 0.695 nan 8.310 nan 0.000 0.500 142 A N 3.781 126.345 122.820 -0.426 0.000 2.125 142 A HA -0.045 4.044 4.320 -0.385 0.000 0.219 142 A C 2.188 179.481 177.584 -0.485 0.000 1.156 142 A CA 1.853 53.306 52.037 -0.973 0.000 0.671 142 A CB -1.113 16.886 19.000 -1.668 0.000 0.794 142 A HN 1.088 nan 8.150 nan 0.000 0.459 143 T N -2.666 111.748 114.554 -0.234 0.000 3.088 143 T HA 0.451 4.570 4.350 -0.385 0.000 0.259 143 T C 0.845 175.481 174.700 -0.108 0.000 1.122 143 T CA 0.447 62.476 62.100 -0.119 0.000 1.095 143 T CB -0.481 68.344 68.868 -0.073 0.000 0.930 143 T HN 0.636 nan 8.240 nan 0.000 0.508 144 A N 2.930 125.666 122.820 -0.140 0.000 2.477 144 A HA 0.472 4.561 4.320 -0.385 0.000 0.246 144 A C -0.819 176.689 177.584 -0.127 0.000 1.078 144 A CA -1.333 50.607 52.037 -0.161 0.000 0.770 144 A CB 0.231 19.128 19.000 -0.172 0.000 1.011 144 A HN 0.156 nan 8.150 nan 0.000 0.494 145 P HA -0.228 nan 4.420 nan 0.000 0.216 145 P C 0.723 178.072 177.300 0.080 0.000 1.157 145 P CA 1.760 64.826 63.100 -0.058 0.000 0.880 145 P CB -0.157 31.487 31.700 -0.094 0.000 0.791 146 Y N -0.525 119.844 120.300 0.115 0.000 2.224 146 Y HA -0.107 4.211 4.550 -0.386 0.000 0.289 146 Y C 2.595 178.556 175.900 0.101 0.000 1.146 146 Y CA 0.661 58.847 58.100 0.144 0.000 1.182 146 Y CB -1.832 36.736 38.460 0.181 0.000 0.983 146 Y HN -0.039 nan 8.280 nan 0.000 0.524 147 S N -0.169 115.644 115.700 0.188 0.000 2.368 147 S HA -0.138 4.102 4.470 -0.385 0.000 0.224 147 S C 1.951 176.694 174.600 0.237 0.000 1.029 147 S CA 1.149 59.432 58.200 0.139 0.000 0.988 147 S CB -0.152 62.998 63.200 -0.085 0.000 0.838 147 S HN 0.432 nan 8.310 nan 0.000 0.462 148 K N 0.577 121.086 120.400 0.182 0.000 2.057 148 K HA -0.010 4.079 4.320 -0.385 0.000 0.206 148 K C 2.266 178.928 176.600 0.102 0.000 1.050 148 K CA 1.445 57.859 56.287 0.213 0.000 0.935 148 K CB -0.379 32.194 32.500 0.121 0.000 0.715 148 K HN 0.229 nan 8.250 nan 0.000 0.439 149 T N 1.945 116.556 114.554 0.096 0.000 2.821 149 T HA -0.101 4.018 4.350 -0.385 0.000 0.267 149 T C 1.684 176.337 174.700 -0.078 0.000 1.046 149 T CA 0.779 62.919 62.100 0.067 0.000 1.139 149 T CB -0.135 68.833 68.868 0.167 0.000 0.871 149 T HN 0.072 nan 8.240 nan 0.000 0.454 150 L N 1.242 122.370 121.223 -0.157 0.000 2.017 150 L HA 0.031 4.140 4.340 -0.385 0.000 0.208 150 L C 2.131 178.697 176.870 -0.508 0.000 1.073 150 L CA 1.563 56.064 54.840 -0.565 0.000 0.745 150 L CB -0.922 40.918 42.059 -0.364 0.000 0.894 150 L HN 0.172 nan 8.230 nan 0.000 0.432 151 L N 0.016 121.078 121.223 -0.268 0.000 2.046 151 L HA -0.051 4.058 4.340 -0.385 0.000 0.208 151 L C 2.532 179.222 176.870 -0.300 0.000 1.077 151 L CA 2.012 56.645 54.840 -0.344 0.000 0.747 151 L CB -1.142 40.675 42.059 -0.403 0.000 0.896 151 L HN 0.305 nan 8.230 nan 0.000 0.432 152 A N -0.903 121.801 122.820 -0.193 0.000 1.948 152 A HA -0.268 3.821 4.320 -0.385 0.000 0.220 152 A C 2.527 180.023 177.584 -0.147 0.000 1.177 152 A CA 2.231 54.188 52.037 -0.133 0.000 0.636 152 A CB -1.149 17.814 19.000 -0.062 0.000 0.815 152 A HN 0.679 nan 8.150 nan 0.000 0.449 153 S N -0.233 115.343 115.700 -0.207 0.000 2.406 153 S HA -0.067 4.172 4.470 -0.385 0.000 0.228 153 S C 1.866 176.327 174.600 -0.232 0.000 1.020 153 S CA 1.249 59.339 58.200 -0.182 0.000 0.965 153 S CB -0.666 62.408 63.200 -0.210 0.000 0.798 153 S HN 0.490 nan 8.310 nan 0.000 0.488 154 I N 1.229 121.583 120.570 -0.360 0.000 2.315 154 I HA -0.097 3.842 4.170 -0.385 0.000 0.248 154 I C 2.358 178.351 176.117 -0.206 0.000 1.117 154 I CA 1.161 62.254 61.300 -0.345 0.000 1.404 154 I CB -0.382 37.277 38.000 -0.567 0.000 1.071 154 I HN 0.302 nan 8.210 nan 0.000 0.419 155 I N 0.899 121.362 120.570 -0.178 0.000 2.179 155 I HA -0.289 3.650 4.170 -0.385 0.000 0.242 155 I C 2.843 178.913 176.117 -0.079 0.000 1.088 155 I CA 1.418 62.651 61.300 -0.111 0.000 1.357 155 I CB -0.521 37.421 38.000 -0.097 0.000 1.051 155 I HN 0.173 nan 8.210 nan 0.000 0.409 156 A N 0.809 123.584 122.820 -0.075 0.000 1.908 156 A HA -0.247 3.842 4.320 -0.385 0.000 0.218 156 A C 2.006 179.568 177.584 -0.038 0.000 1.181 156 A CA 2.465 54.475 52.037 -0.044 0.000 0.627 156 A CB -0.901 18.081 19.000 -0.030 0.000 0.818 156 A HN 0.501 nan 8.150 nan 0.000 0.445 157 N N -1.120 117.549 118.700 -0.052 0.000 2.305 157 N HA -0.020 4.490 4.740 -0.385 0.000 0.179 157 N C 0.530 176.020 175.510 -0.035 0.000 1.019 157 N CA 1.173 54.201 53.050 -0.036 0.000 0.869 157 N CB 0.143 38.608 38.487 -0.037 0.000 1.000 157 N HN 0.313 nan 8.380 nan 0.000 0.431 158 D N -1.072 119.297 120.400 -0.052 0.000 2.474 158 D HA 0.240 4.649 4.640 -0.385 0.000 0.213 158 D C 0.465 176.745 176.300 -0.032 0.000 1.120 158 D CA 0.354 54.331 54.000 -0.039 0.000 0.836 158 D CB 1.060 41.831 40.800 -0.048 0.000 1.019 158 D HN 0.257 nan 8.370 nan 0.000 0.507 159 G N 2.114 110.889 108.800 -0.041 0.000 2.699 159 G HA2 -0.240 3.489 3.960 -0.385 0.000 0.686 159 G HA3 -0.240 3.489 3.960 -0.385 0.000 0.686 159 G C 0.569 175.449 174.900 -0.034 0.000 1.301 159 G CA -0.084 44.998 45.100 -0.030 0.000 0.816 159 G HN 0.127 nan 8.290 nan 0.000 0.595 160 N N -0.051 118.634 118.700 -0.026 0.000 2.381 160 N HA -0.072 4.438 4.740 -0.385 0.000 0.182 160 N C 1.643 177.149 175.510 -0.007 0.000 1.025 160 N CA 2.029 55.064 53.050 -0.025 0.000 0.888 160 N CB -0.161 38.314 38.487 -0.021 0.000 0.965 160 N HN 0.755 nan 8.380 nan 0.000 0.438 161 K N -0.197 120.205 120.400 0.004 0.000 2.116 161 K HA -0.068 4.022 4.320 -0.385 0.000 0.203 161 K C 1.766 178.387 176.600 0.035 0.000 1.052 161 K CA 1.084 57.383 56.287 0.020 0.000 0.952 161 K CB 0.008 32.519 32.500 0.019 0.000 0.729 161 K HN 0.189 nan 8.250 nan 0.000 0.446 162 E N 1.637 121.853 120.200 0.028 0.000 2.072 162 E HA -0.137 3.982 4.350 -0.385 0.000 0.191 162 E C 1.769 178.416 176.600 0.077 0.000 0.985 162 E CA 1.503 57.932 56.400 0.050 0.000 0.801 162 E CB -0.173 29.538 29.700 0.017 0.000 0.750 162 E HN 0.231 nan 8.360 nan 0.000 0.452 163 A N 0.990 123.820 122.820 0.017 0.000 1.883 163 A HA -0.262 3.827 4.320 -0.385 0.000 0.217 163 A C 2.237 179.882 177.584 0.102 0.000 1.186 163 A CA 2.131 54.174 52.037 0.010 0.000 0.624 163 A CB -0.687 18.263 19.000 -0.083 0.000 0.822 163 A HN 0.302 nan 8.150 nan 0.000 0.444 164 K N -0.539 119.900 120.400 0.064 0.000 2.057 164 K HA -0.027 4.063 4.320 -0.385 0.000 0.206 164 K C 2.139 178.813 176.600 0.123 0.000 1.050 164 K CA 1.182 57.515 56.287 0.077 0.000 0.935 164 K CB -0.334 32.195 32.500 0.049 0.000 0.715 164 K HN 0.357 nan 8.250 nan 0.000 0.439 165 A N 0.233 123.129 122.820 0.126 0.000 1.972 165 A HA -0.181 3.909 4.320 -0.385 0.000 0.219 165 A C 1.891 179.583 177.584 0.180 0.000 1.169 165 A CA 1.355 53.469 52.037 0.127 0.000 0.635 165 A CB -0.920 18.145 19.000 0.109 0.000 0.810 165 A HN 0.718 nan 8.150 nan 0.000 0.446 166 W N 0.553 121.875 121.300 0.035 0.000 2.378 166 W HA -0.052 4.377 4.660 -0.385 0.000 0.313 166 W C 2.475 179.055 176.519 0.102 0.000 1.197 166 W CA 2.081 59.459 57.345 0.055 0.000 1.304 166 W CB -0.320 29.154 29.460 0.022 0.000 1.148 166 W HN 0.329 nan 8.180 nan 0.000 0.494 167 A N 0.678 123.668 122.820 0.283 0.000 1.883 167 A HA -0.291 3.798 4.320 -0.385 0.000 0.217 167 A C 2.062 179.771 177.584 0.208 0.000 1.186 167 A CA 2.314 54.473 52.037 0.203 0.000 0.624 167 A CB -1.127 18.014 19.000 0.234 0.000 0.822 167 A HN 0.429 nan 8.150 nan 0.000 0.444 168 K N -0.756 119.727 120.400 0.138 0.000 2.057 168 K HA -0.110 3.980 4.320 -0.385 0.000 0.207 168 K C 2.033 178.629 176.600 -0.007 0.000 1.049 168 K CA 1.546 57.876 56.287 0.072 0.000 0.931 168 K CB -0.564 31.972 32.500 0.060 0.000 0.714 168 K HN 0.375 nan 8.250 nan 0.000 0.440 169 G N 0.472 109.252 108.800 -0.034 0.000 2.402 169 G HA2 -0.175 3.554 3.960 -0.385 0.000 0.216 169 G HA3 -0.175 3.554 3.960 -0.385 0.000 0.216 169 G C 1.495 176.321 174.900 -0.123 0.000 1.162 169 G CA 0.749 45.812 45.100 -0.061 0.000 0.777 169 G HN 0.198 nan 8.290 nan 0.000 0.539 170 V N 0.750 120.513 119.914 -0.252 0.000 2.295 170 V HA -0.147 3.742 4.120 -0.385 0.000 0.246 170 V C 2.700 178.729 176.094 -0.110 0.000 1.049 170 V CA 1.684 63.826 62.300 -0.262 0.000 1.024 170 V CB -0.466 31.023 31.823 -0.557 0.000 0.648 170 V HN 0.350 nan 8.190 nan 0.000 0.447 171 L N 0.290 121.445 121.223 -0.114 0.000 2.079 171 L HA -0.187 3.922 4.340 -0.385 0.000 0.210 171 L C 2.343 179.071 176.870 -0.238 0.000 1.081 171 L CA 1.967 56.573 54.840 -0.389 0.000 0.752 171 L CB -0.707 40.965 42.059 -0.645 0.000 0.896 171 L HN 0.403 nan 8.230 nan 0.000 0.433 172 E N -0.912 119.203 120.200 -0.142 0.000 2.208 172 E HA -0.141 3.978 4.350 -0.385 0.000 0.193 172 E C 1.620 178.183 176.600 -0.061 0.000 0.988 172 E CA 1.111 57.455 56.400 -0.093 0.000 0.828 172 E CB -0.165 29.499 29.700 -0.059 0.000 0.763 172 E HN 0.675 nan 8.360 nan 0.000 0.478 173 N N 0.267 118.938 118.700 -0.049 0.000 2.412 173 N HA 0.056 4.565 4.740 -0.385 0.000 0.184 173 N C -0.093 175.418 175.510 0.003 0.000 1.101 173 N CA -0.296 52.753 53.050 -0.001 0.000 0.881 173 N CB 0.311 38.814 38.487 0.026 0.000 0.969 173 N HN 0.014 nan 8.380 nan 0.000 0.459 174 L N 1.019 122.221 121.223 -0.034 0.000 2.499 174 L HA 0.038 4.147 4.340 -0.385 0.000 0.273 174 L C 1.530 178.394 176.870 -0.010 0.000 1.195 174 L CA -0.542 54.285 54.840 -0.020 0.000 0.882 174 L CB 0.710 42.738 42.059 -0.052 0.000 1.133 174 L HN 0.126 nan 8.230 nan 0.000 0.483 175 A N 2.673 125.499 122.820 0.010 0.000 1.930 175 A HA -0.029 4.061 4.320 -0.385 0.000 0.217 175 A C 1.025 178.605 177.584 -0.007 0.000 1.175 175 A CA 1.648 53.690 52.037 0.008 0.000 0.627 175 A CB -0.278 18.732 19.000 0.017 0.000 0.815 175 A HN 0.797 nan 8.150 nan 0.000 0.443 176 T N -3.108 111.440 114.554 -0.011 0.000 2.883 176 T HA 0.465 4.585 4.350 -0.385 0.000 0.296 176 T C -0.690 173.993 174.700 -0.029 0.000 1.117 176 T CA -1.092 60.996 62.100 -0.019 0.000 1.006 176 T CB 0.885 69.745 68.868 -0.013 0.000 1.191 176 T HN 0.142 nan 8.240 nan 0.000 0.508 177 N N 1.943 120.621 118.700 -0.037 0.000 2.374 177 N HA 0.200 4.710 4.740 -0.385 0.000 0.241 177 N C -2.580 172.917 175.510 -0.021 0.000 1.262 177 N CA -0.865 52.159 53.050 -0.044 0.000 0.880 177 N CB -0.265 38.196 38.487 -0.043 0.000 1.105 177 N HN 0.487 nan 8.380 nan 0.000 0.438 178 P HA 0.062 nan 4.420 nan 0.000 0.263 178 P C -0.648 176.646 177.300 -0.010 0.000 1.195 178 P CA 0.653 63.757 63.100 0.006 0.000 0.762 178 P CB 0.300 32.018 31.700 0.030 0.000 0.799 179 K N 3.141 123.533 120.400 -0.014 0.000 2.545 179 K HA 0.580 4.669 4.320 -0.385 0.000 0.252 179 K C 0.470 177.052 176.600 -0.030 0.000 0.948 179 K CA -0.549 55.725 56.287 -0.021 0.000 0.827 179 K CB 1.698 34.188 32.500 -0.017 0.000 1.128 179 K HN 0.682 nan 8.250 nan 0.000 0.429 180 G N 1.958 110.735 108.800 -0.040 0.000 2.645 180 G HA2 -0.231 3.498 3.960 -0.385 0.000 0.246 180 G HA3 -0.231 3.498 3.960 -0.385 0.000 0.246 180 G C 0.182 175.040 174.900 -0.070 0.000 1.322 180 G CA -0.424 44.643 45.100 -0.055 0.000 0.898 180 G HN 0.793 nan 8.290 nan 0.000 0.573 181 G N -2.327 106.415 108.800 -0.096 0.000 2.671 181 G HA2 0.523 4.252 3.960 -0.385 0.000 0.275 181 G HA3 0.523 4.252 3.960 -0.385 0.000 0.275 181 G C 0.596 175.397 174.900 -0.165 0.000 1.368 181 G CA 0.954 45.979 45.100 -0.125 0.000 1.044 181 G HN 0.616 nan 8.290 nan 0.000 0.543 182 D N -0.404 119.843 120.400 -0.255 0.000 2.149 182 D HA -0.119 4.290 4.640 -0.385 0.000 0.194 182 D C 2.553 178.659 176.300 -0.323 0.000 1.001 182 D CA 1.071 54.880 54.000 -0.318 0.000 0.849 182 D CB 0.016 40.473 40.800 -0.571 0.000 0.939 182 D HN 0.332 nan 8.370 nan 0.000 0.449 183 R N 0.337 120.594 120.500 -0.405 0.000 2.148 183 R HA -0.043 4.066 4.340 -0.385 0.000 0.227 183 R C 1.602 177.832 176.300 -0.117 0.000 1.103 183 R CA 1.083 57.055 56.100 -0.213 0.000 0.983 183 R CB -0.008 30.206 30.300 -0.143 0.000 0.874 183 R HN 0.277 nan 8.270 nan 0.000 0.451 184 D N 0.309 120.644 120.400 -0.108 0.000 2.123 184 D HA -0.124 4.285 4.640 -0.385 0.000 0.200 184 D C 1.801 178.076 176.300 -0.041 0.000 0.976 184 D CA 1.036 55.001 54.000 -0.060 0.000 0.831 184 D CB 0.002 40.771 40.800 -0.053 0.000 0.974 184 D HN 0.152 nan 8.370 nan 0.000 0.469 185 Q N 1.076 120.846 119.800 -0.050 0.000 2.135 185 Q HA -0.075 4.034 4.340 -0.385 0.000 0.204 185 Q C 2.166 178.156 176.000 -0.017 0.000 0.981 185 Q CA 1.537 57.326 55.803 -0.024 0.000 0.856 185 Q CB -0.400 28.328 28.738 -0.018 0.000 0.902 185 Q HN 0.252 nan 8.270 nan 0.000 0.425 186 A N 0.558 123.353 122.820 -0.041 0.000 1.908 186 A HA -0.225 3.864 4.320 -0.385 0.000 0.218 186 A C 2.044 179.639 177.584 0.018 0.000 1.181 186 A CA 1.422 53.441 52.037 -0.030 0.000 0.627 186 A CB -0.430 18.531 19.000 -0.064 0.000 0.818 186 A HN 0.157 nan 8.150 nan 0.000 0.445 187 R N -0.387 120.121 120.500 0.013 0.000 2.096 187 R HA -0.152 3.957 4.340 -0.385 0.000 0.235 187 R C 2.346 178.720 176.300 0.124 0.000 1.127 187 R CA 1.812 57.955 56.100 0.071 0.000 0.968 187 R CB -0.414 29.902 30.300 0.027 0.000 0.861 187 R HN 0.758 nan 8.270 nan 0.000 0.440 188 Q N -0.396 119.439 119.800 0.057 0.000 2.124 188 Q HA -0.112 3.997 4.340 -0.385 0.000 0.202 188 Q C 2.132 178.149 176.000 0.029 0.000 0.977 188 Q CA 1.444 57.270 55.803 0.038 0.000 0.850 188 Q CB 0.007 28.754 28.738 0.016 0.000 0.901 188 Q HN 0.152 nan 8.270 nan 0.000 0.429 189 V N 0.537 120.471 119.914 0.033 0.000 2.427 189 V HA -0.222 3.668 4.120 -0.385 0.000 0.248 189 V C 1.883 177.994 176.094 0.027 0.000 1.051 189 V CA 1.598 63.901 62.300 0.006 0.000 1.048 189 V CB -0.583 31.238 31.823 -0.004 0.000 0.666 189 V HN 0.329 nan 8.190 nan 0.000 0.456 190 F N 1.918 121.833 119.950 -0.057 0.000 2.134 190 F HA -0.132 4.165 4.527 -0.384 0.000 0.299 190 F C 2.186 177.962 175.800 -0.041 0.000 1.097 190 F CA 1.567 59.536 58.000 -0.051 0.000 1.264 190 F CB -0.442 38.530 39.000 -0.046 0.000 1.001 190 F HN 0.069 nan 8.300 nan 0.000 0.479 191 A N -0.242 122.508 122.820 -0.118 0.000 2.119 191 A HA 0.295 4.384 4.320 -0.385 0.000 0.216 191 A C 1.954 179.430 177.584 -0.180 0.000 1.152 191 A CA 0.989 52.911 52.037 -0.192 0.000 0.708 191 A CB -1.359 17.644 19.000 0.006 0.000 0.805 191 A HN 1.164 nan 8.150 nan 0.000 0.460 192 G N -0.826 107.893 108.800 -0.136 0.000 2.132 192 G HA2 -0.277 3.453 3.960 -0.385 0.000 0.234 192 G HA3 -0.277 3.453 3.960 -0.385 0.000 0.234 192 G C 0.568 175.426 174.900 -0.069 0.000 0.989 192 G CA 0.734 45.768 45.100 -0.111 0.000 0.676 192 G HN 0.604 nan 8.290 nan 0.000 0.522 193 E N -0.199 119.973 120.200 -0.047 0.000 2.358 193 E HA 0.462 4.581 4.350 -0.385 0.000 0.195 193 E C 1.167 177.755 176.600 -0.020 0.000 1.010 193 E CA 1.141 57.525 56.400 -0.027 0.000 0.856 193 E CB 0.006 29.698 29.700 -0.013 0.000 0.795 193 E HN 1.161 nan 8.360 nan 0.000 0.504 194 A N -0.314 122.489 122.820 -0.028 0.000 2.609 194 A HA 0.402 4.491 4.320 -0.385 0.000 0.291 194 A C -0.198 177.337 177.584 -0.080 0.000 1.096 194 A CA -0.680 51.343 52.037 -0.024 0.000 0.684 194 A CB 1.414 20.418 19.000 0.007 0.000 1.282 194 A HN 0.018 nan 8.150 nan 0.000 0.412 195 K N -0.518 119.802 120.400 -0.133 0.000 2.242 195 K HA 0.257 4.346 4.320 -0.385 0.000 0.200 195 K C -0.920 175.310 176.600 -0.617 0.000 1.050 195 K CA 1.121 57.166 56.287 -0.404 0.000 0.981 195 K CB 0.151 32.329 32.500 -0.537 0.000 0.795 195 K HN 0.545 nan 8.250 nan 0.000 0.477 196 F N 0.194 120.154 119.950 0.018 0.000 2.556 196 F HA 0.511 4.807 4.527 -0.385 0.000 0.314 196 F C -0.589 175.209 175.800 -0.003 0.000 1.106 196 F CA -1.288 56.711 58.000 -0.001 0.000 0.911 196 F CB 2.009 40.960 39.000 -0.081 0.000 1.190 196 F HN -0.223 nan 8.300 nan 0.000 0.448 197 A N 2.071 124.994 122.820 0.172 0.000 2.356 197 A HA 0.749 4.838 4.320 -0.385 0.000 0.310 197 A C -1.294 176.345 177.584 0.091 0.000 1.075 197 A CA -0.763 51.332 52.037 0.096 0.000 0.746 197 A CB 1.176 20.199 19.000 0.038 0.000 1.221 197 A HN 0.528 nan 8.150 nan 0.000 0.443 198 V N 4.165 124.139 119.914 0.100 0.000 2.427 198 V HA 0.526 4.416 4.120 -0.385 0.000 0.268 198 V C 0.315 176.458 176.094 0.082 0.000 1.046 198 V CA 0.549 62.922 62.300 0.122 0.000 0.970 198 V CB -0.131 31.798 31.823 0.177 0.000 1.001 198 V HN 0.994 nan 8.190 nan 0.000 0.476 199 M N 3.345 122.974 119.600 0.050 0.000 2.603 199 M HA 0.633 4.882 4.480 -0.385 0.000 0.275 199 M C -1.388 174.892 176.300 -0.034 0.000 1.226 199 M CA -0.849 54.458 55.300 0.011 0.000 0.870 199 M CB 2.111 34.687 32.600 -0.040 0.000 1.716 199 M HN 0.265 nan 8.290 nan 0.000 0.482 200 N N 1.641 120.310 118.700 -0.052 0.000 2.525 200 N HA 0.242 4.751 4.740 -0.385 0.000 0.271 200 N C 0.942 176.218 175.510 -0.389 0.000 1.194 200 N CA 0.479 53.384 53.050 -0.242 0.000 0.964 200 N CB 1.605 39.779 38.487 -0.521 0.000 1.126 200 N HN 0.885 nan 8.380 nan 0.000 0.452 201 T N -0.586 113.759 114.554 -0.349 0.000 2.665 201 T HA -0.267 3.853 4.350 -0.385 0.000 0.268 201 T C 1.803 176.195 174.700 -0.514 0.000 1.035 201 T CA 1.730 63.517 62.100 -0.521 0.000 1.151 201 T CB -0.854 67.799 68.868 -0.358 0.000 0.862 201 T HN 0.697 nan 8.240 nan 0.000 0.438 202 Y N 0.373 120.534 120.300 -0.233 0.000 2.333 202 Y HA 0.009 4.330 4.550 -0.382 0.000 0.290 202 Y C 2.141 177.978 175.900 -0.104 0.000 1.144 202 Y CA 0.091 58.115 58.100 -0.126 0.000 1.228 202 Y CB -1.287 37.002 38.460 -0.284 0.000 0.985 202 Y HN 0.142 nan 8.280 nan 0.000 0.542 203 Y N 0.617 120.653 120.300 -0.441 0.000 2.333 203 Y HA -0.126 4.194 4.550 -0.384 0.000 0.290 203 Y C 2.371 178.186 175.900 -0.141 0.000 1.144 203 Y CA 0.862 58.843 58.100 -0.198 0.000 1.228 203 Y CB -0.566 37.736 38.460 -0.264 0.000 0.985 203 Y HN 0.224 nan 8.280 nan 0.000 0.542 204 I N -0.862 119.659 120.570 -0.082 0.000 2.226 204 I HA -0.247 3.692 4.170 -0.385 0.000 0.245 204 I C 2.645 178.750 176.117 -0.020 0.000 1.100 204 I CA 1.474 62.716 61.300 -0.097 0.000 1.374 204 I CB -0.868 36.971 38.000 -0.268 0.000 1.057 204 I HN 0.262 nan 8.210 nan 0.000 0.413 205 G N 1.040 109.880 108.800 0.066 0.000 2.418 205 G HA2 -0.179 3.550 3.960 -0.385 0.000 0.217 205 G HA3 -0.179 3.550 3.960 -0.385 0.000 0.217 205 G C 1.725 176.252 174.900 -0.621 0.000 1.158 205 G CA 0.426 45.324 45.100 -0.336 0.000 0.771 205 G HN 0.245 nan 8.290 nan 0.000 0.545 206 L N -0.178 120.966 121.223 -0.131 0.000 2.046 206 L HA -0.036 4.074 4.340 -0.385 0.000 0.208 206 L C 2.927 179.796 176.870 -0.002 0.000 1.077 206 L CA 0.624 55.502 54.840 0.064 0.000 0.747 206 L CB -0.368 41.855 42.059 0.275 0.000 0.896 206 L HN 0.196 nan 8.230 nan 0.000 0.432 207 L N -0.493 120.723 121.223 -0.012 0.000 2.027 207 L HA -0.215 3.894 4.340 -0.385 0.000 0.206 207 L C 2.612 179.429 176.870 -0.088 0.000 1.074 207 L CA 1.401 56.218 54.840 -0.039 0.000 0.745 207 L CB -0.450 41.579 42.059 -0.051 0.000 0.898 207 L HN 0.161 nan 8.230 nan 0.000 0.433 208 K N -0.122 120.202 120.400 -0.128 0.000 2.152 208 K HA -0.117 3.972 4.320 -0.385 0.000 0.206 208 K C 1.146 177.668 176.600 -0.130 0.000 1.048 208 K CA 1.077 57.285 56.287 -0.131 0.000 0.933 208 K CB -0.100 32.318 32.500 -0.136 0.000 0.721 208 K HN 0.360 nan 8.250 nan 0.000 0.447 209 N N 0.531 119.131 118.700 -0.167 0.000 2.214 209 N HA -0.009 4.500 4.740 -0.385 0.000 0.214 209 N C -0.250 175.261 175.510 0.002 0.000 1.132 209 N CA 0.002 53.004 53.050 -0.080 0.000 0.856 209 N CB 0.923 39.361 38.487 -0.082 0.000 1.020 209 N HN -0.021 nan 8.380 nan 0.000 0.509 210 S N 0.878 116.574 115.700 -0.008 0.000 2.579 210 S HA 0.072 4.311 4.470 -0.385 0.000 0.275 210 S C 1.301 175.916 174.600 0.026 0.000 1.345 210 S CA -0.027 58.190 58.200 0.027 0.000 1.031 210 S CB 0.772 63.980 63.200 0.013 0.000 0.892 210 S HN 0.006 nan 8.310 nan 0.000 0.529 211 K N 2.486 122.913 120.400 0.044 0.000 2.487 211 K HA 0.063 4.152 4.320 -0.385 0.000 0.192 211 K C 0.387 177.003 176.600 0.027 0.000 1.027 211 K CA 0.213 56.524 56.287 0.040 0.000 1.054 211 K CB -0.951 31.583 32.500 0.057 0.000 0.824 211 K HN 0.673 nan 8.250 nan 0.000 0.510 212 N N 1.792 120.503 118.700 0.017 0.000 2.485 212 N HA 0.099 4.608 4.740 -0.385 0.000 0.243 212 N C -2.150 173.348 175.510 -0.020 0.000 0.987 212 N CA -1.776 51.276 53.050 0.002 0.000 0.940 212 N CB 1.481 39.970 38.487 0.003 0.000 1.122 212 N HN -0.260 nan 8.380 nan 0.000 0.509 213 P HA -0.121 nan 4.420 nan 0.000 0.219 213 P C 0.780 178.042 177.300 -0.063 0.000 1.146 213 P CA 1.073 64.153 63.100 -0.032 0.000 0.808 213 P CB 0.327 32.017 31.700 -0.016 0.000 0.779 214 K N -0.377 119.982 120.400 -0.068 0.000 2.057 214 K HA -0.125 3.965 4.320 -0.385 0.000 0.207 214 K C 1.736 178.215 176.600 -0.203 0.000 1.049 214 K CA 1.410 57.627 56.287 -0.118 0.000 0.931 214 K CB -0.961 31.491 32.500 -0.079 0.000 0.714 214 K HN 0.036 nan 8.250 nan 0.000 0.440 215 D N -0.377 119.939 120.400 -0.139 0.000 2.117 215 D HA -0.133 4.277 4.640 -0.385 0.000 0.197 215 D C 1.806 178.007 176.300 -0.165 0.000 0.987 215 D CA 0.957 54.870 54.000 -0.145 0.000 0.829 215 D CB -0.198 40.563 40.800 -0.066 0.000 0.961 215 D HN -0.081 nan 8.370 nan 0.000 0.460 216 V N 1.148 120.987 119.914 -0.124 0.000 2.332 216 V HA -0.255 3.634 4.120 -0.385 0.000 0.248 216 V C 2.221 178.224 176.094 -0.152 0.000 1.055 216 V CA 1.764 63.997 62.300 -0.112 0.000 1.038 216 V CB -0.476 31.305 31.823 -0.071 0.000 0.651 216 V HN 0.244 nan 8.190 nan 0.000 0.450 217 E N -0.233 119.841 120.200 -0.209 0.000 2.077 217 E HA -0.170 3.949 4.350 -0.385 0.000 0.193 217 E C 2.238 178.561 176.600 -0.461 0.000 0.989 217 E CA 1.452 57.701 56.400 -0.252 0.000 0.800 217 E CB -0.247 29.299 29.700 -0.257 0.000 0.746 217 E HN 0.470 nan 8.360 nan 0.000 0.452 218 V N 0.884 120.369 119.914 -0.716 0.000 2.261 218 V HA -0.218 3.671 4.120 -0.385 0.000 0.246 218 V C 2.378 178.333 176.094 -0.232 0.000 1.047 218 V CA 2.097 63.998 62.300 -0.665 0.000 1.015 218 V CB -1.027 30.493 31.823 -0.506 0.000 0.642 218 V HN 0.436 nan 8.190 nan 0.000 0.446 219 G N 0.009 108.700 108.800 -0.181 0.000 2.432 219 G HA2 -0.241 3.488 3.960 -0.385 0.000 0.219 219 G HA3 -0.241 3.488 3.960 -0.385 0.000 0.219 219 G C 1.369 176.220 174.900 -0.081 0.000 1.135 219 G CA 0.778 45.812 45.100 -0.111 0.000 0.767 219 G HN 0.520 nan 8.290 nan 0.000 0.550 220 N N 0.942 119.598 118.700 -0.074 0.000 2.381 220 N HA -0.093 4.417 4.740 -0.385 0.000 0.182 220 N C 2.431 177.935 175.510 -0.010 0.000 1.025 220 N CA 1.313 54.343 53.050 -0.034 0.000 0.888 220 N CB -0.113 38.362 38.487 -0.020 0.000 0.965 220 N HN 0.459 nan 8.380 nan 0.000 0.438 221 S N -0.487 115.226 115.700 0.022 0.000 2.562 221 S HA 0.122 4.361 4.470 -0.385 0.000 0.221 221 S C 0.668 175.235 174.600 -0.055 0.000 0.975 221 S CA -0.185 58.045 58.200 0.051 0.000 0.918 221 S CB -0.181 63.158 63.200 0.231 0.000 0.772 221 S HN 0.101 nan 8.310 nan 0.000 0.531 222 L N 2.232 123.390 121.223 -0.108 0.000 2.276 222 L HA 0.649 4.758 4.340 -0.385 0.000 0.286 222 L C 0.757 177.420 176.870 -0.345 0.000 1.061 222 L CA -0.575 54.133 54.840 -0.220 0.000 0.807 222 L CB 1.039 42.990 42.059 -0.180 0.000 1.177 222 L HN 0.252 nan 8.230 nan 0.000 0.429 223 G N 3.674 112.058 108.800 -0.693 0.000 2.410 223 G HA2 0.720 4.449 3.960 -0.385 0.000 0.330 223 G HA3 0.720 4.449 3.960 -0.385 0.000 0.330 223 G C -0.711 173.757 174.900 -0.720 0.000 1.142 223 G CA -0.578 44.004 45.100 -0.864 0.000 0.902 223 G HN 0.458 nan 8.290 nan 0.000 0.491 224 I N 0.755 121.112 120.570 -0.355 0.000 2.404 224 I HA 0.330 4.269 4.170 -0.385 0.000 0.293 224 I C -0.412 175.628 176.117 -0.129 0.000 0.992 224 I CA -0.553 60.536 61.300 -0.351 0.000 1.149 224 I CB 2.093 39.681 38.000 -0.686 0.000 1.315 224 I HN 0.184 nan 8.210 nan 0.000 0.446 225 I N 6.232 126.750 120.570 -0.086 0.000 2.307 225 I HA 0.244 4.183 4.170 -0.385 0.000 0.289 225 I C -0.678 175.292 176.117 -0.246 0.000 1.021 225 I CA -0.312 60.950 61.300 -0.062 0.000 1.224 225 I CB 0.500 38.501 38.000 0.003 0.000 1.376 225 I HN 0.361 nan 8.210 nan 0.000 0.470 226 F N 8.005 127.925 119.950 -0.049 0.000 2.439 226 F HA 0.296 4.592 4.527 -0.385 0.000 0.356 226 F C -1.917 173.824 175.800 -0.097 0.000 1.161 226 F CA -1.948 55.995 58.000 -0.096 0.000 1.151 226 F CB 0.091 39.056 39.000 -0.059 0.000 1.222 226 F HN 0.234 nan 8.300 nan 0.000 0.558 227 P HA 0.100 nan 4.420 nan 0.000 0.272 227 P C -0.442 176.755 177.300 -0.172 0.000 1.230 227 P CA -0.057 62.856 63.100 -0.313 0.000 0.788 227 P CB 0.426 31.541 31.700 -0.975 0.000 0.949 228 N N -0.630 117.977 118.700 -0.156 0.000 2.747 228 N HA -0.171 4.339 4.740 -0.385 0.000 0.249 228 N C 0.691 176.213 175.510 0.020 0.000 1.107 228 N CA 0.481 53.503 53.050 -0.047 0.000 0.707 228 N CB -1.458 37.023 38.487 -0.010 0.000 1.054 228 N HN 0.471 nan 8.380 nan 0.000 0.555 229 Q N -0.136 119.685 119.800 0.035 0.000 2.224 229 Q HA -0.054 4.055 4.340 -0.385 0.000 0.203 229 Q C 0.717 176.736 176.000 0.032 0.000 0.970 229 Q CA 1.239 57.076 55.803 0.056 0.000 0.865 229 Q CB 0.058 28.843 28.738 0.079 0.000 0.922 229 Q HN 0.538 nan 8.270 nan 0.000 0.445 230 D N 0.101 120.514 120.400 0.022 0.000 2.340 230 D HA -0.008 4.402 4.640 -0.385 0.000 0.220 230 D C 1.070 177.377 176.300 0.013 0.000 1.039 230 D CA 0.199 54.209 54.000 0.016 0.000 0.866 230 D CB 0.246 41.054 40.800 0.013 0.000 0.913 230 D HN 0.423 nan 8.370 nan 0.000 0.523 231 N N -0.128 118.582 118.700 0.016 0.000 2.517 231 N HA -0.009 4.500 4.740 -0.385 0.000 0.121 231 N C 1.459 176.981 175.510 0.021 0.000 1.776 231 N CA -0.313 52.746 53.050 0.016 0.000 1.255 231 N CB 0.340 38.837 38.487 0.017 0.000 0.954 231 N HN -0.058 nan 8.380 nan 0.000 0.414 232 R N 0.352 120.871 120.500 0.033 0.000 2.240 232 R HA 0.357 4.467 4.340 -0.385 0.000 0.203 232 R C 0.881 177.215 176.300 0.056 0.000 1.011 232 R CA 0.730 56.854 56.100 0.039 0.000 1.007 232 R CB -0.358 29.970 30.300 0.047 0.000 0.911 232 R HN 0.628 nan 8.270 nan 0.000 0.468 233 G N 0.022 108.867 108.800 0.074 0.000 2.710 233 G HA2 -0.201 3.529 3.960 -0.385 0.000 0.668 233 G HA3 -0.201 3.529 3.960 -0.385 0.000 0.668 233 G C -0.784 174.232 174.900 0.193 0.000 1.320 233 G CA -0.410 44.755 45.100 0.108 0.000 0.860 233 G HN 0.147 nan 8.290 nan 0.000 0.538 234 T N 1.229 115.944 114.554 0.268 0.000 2.897 234 T HA 0.367 4.486 4.350 -0.385 0.000 0.294 234 T C 0.662 175.601 174.700 0.397 0.000 1.004 234 T CA 0.098 62.426 62.100 0.380 0.000 1.106 234 T CB 0.735 69.882 68.868 0.466 0.000 0.949 234 T HN 0.663 nan 8.240 nan 0.000 0.520 235 H N 4.253 123.551 119.070 0.380 0.000 3.046 235 H HA 0.065 4.390 4.556 -0.384 0.000 0.303 235 H C -0.506 174.931 175.328 0.182 0.000 1.002 235 H CA -0.076 56.081 56.048 0.183 0.000 1.460 235 H CB 0.178 29.934 29.762 -0.010 0.000 1.493 235 H HN 0.280 nan 8.280 nan 0.000 0.559 236 I N 5.255 125.656 120.570 -0.281 0.000 2.412 236 I HA 0.117 4.057 4.170 -0.385 0.000 0.296 236 I C 0.462 176.291 176.117 -0.479 0.000 0.987 236 I CA -0.493 60.665 61.300 -0.237 0.000 1.180 236 I CB 1.404 39.379 38.000 -0.043 0.000 1.340 236 I HN 0.655 nan 8.210 nan 0.000 0.455 237 N N 5.507 124.050 118.700 -0.263 0.000 2.469 237 N HA 0.650 5.159 4.740 -0.385 0.000 0.286 237 N C -1.087 174.418 175.510 -0.008 0.000 1.275 237 N CA -0.514 52.458 53.050 -0.129 0.000 0.790 237 N CB 2.573 41.049 38.487 -0.019 0.000 1.446 237 N HN 0.541 nan 8.380 nan 0.000 0.501 238 I N -1.942 118.634 120.570 0.011 0.000 2.646 238 I HA 0.561 4.500 4.170 -0.385 0.000 0.299 238 I C 0.074 176.211 176.117 0.034 0.000 1.036 238 I CA -0.851 60.467 61.300 0.029 0.000 1.074 238 I CB 1.976 39.998 38.000 0.035 0.000 1.258 238 I HN 0.260 nan 8.210 nan 0.000 0.430 239 S N 2.823 118.535 115.700 0.020 0.000 2.562 239 S HA 0.860 5.099 4.470 -0.385 0.000 0.275 239 S C -0.110 174.508 174.600 0.031 0.000 1.281 239 S CA 0.156 58.365 58.200 0.016 0.000 1.045 239 S CB 0.710 63.892 63.200 -0.030 0.000 0.962 239 S HN 1.126 nan 8.310 nan 0.000 0.503 240 G N 2.393 111.209 108.800 0.028 0.000 2.687 240 G HA2 0.684 4.413 3.960 -0.385 0.000 0.291 240 G HA3 0.684 4.413 3.960 -0.385 0.000 0.291 240 G C -1.814 173.136 174.900 0.083 0.000 1.420 240 G CA -0.619 44.535 45.100 0.090 0.000 0.796 240 G HN 0.826 nan 8.290 nan 0.000 0.485 241 I N -0.751 119.940 120.570 0.200 0.000 2.994 241 I HA 0.800 4.739 4.170 -0.385 0.000 0.306 241 I C -0.789 175.543 176.117 0.358 0.000 1.195 241 I CA -0.934 60.498 61.300 0.219 0.000 1.001 241 I CB 2.255 40.385 38.000 0.216 0.000 1.244 241 I HN 1.037 nan 8.210 nan 0.000 0.437 242 A N 6.504 129.518 122.820 0.323 0.000 2.594 242 A HA 0.607 4.696 4.320 -0.385 0.000 0.295 242 A C -1.362 176.390 177.584 0.280 0.000 1.071 242 A CA -0.629 51.632 52.037 0.372 0.000 0.685 242 A CB 1.764 21.003 19.000 0.398 0.000 1.285 242 A HN 0.766 nan 8.150 nan 0.000 0.405 243 M N 2.155 121.898 119.600 0.239 0.000 2.216 243 M HA 0.455 4.704 4.480 -0.385 0.000 0.356 243 M C 0.538 176.919 176.300 0.135 0.000 1.205 243 M CA -0.114 55.279 55.300 0.154 0.000 1.122 243 M CB 0.987 33.659 32.600 0.119 0.000 1.571 243 M HN 0.919 nan 8.290 nan 0.000 0.464 244 T N 1.270 115.870 114.554 0.077 0.000 2.904 244 T HA 0.232 4.351 4.350 -0.385 0.000 0.290 244 T C 0.726 175.437 174.700 0.019 0.000 1.018 244 T CA -0.761 61.357 62.100 0.031 0.000 1.075 244 T CB 1.353 70.189 68.868 -0.053 0.000 0.986 244 T HN 0.855 nan 8.240 nan 0.000 0.523 245 K N 1.278 121.687 120.400 0.014 0.000 2.152 245 K HA -0.138 3.951 4.320 -0.385 0.000 0.206 245 K C 2.342 178.938 176.600 -0.007 0.000 1.048 245 K CA 1.688 57.982 56.287 0.011 0.000 0.933 245 K CB -0.563 31.943 32.500 0.010 0.000 0.721 245 K HN 0.751 nan 8.250 nan 0.000 0.447 246 S N -0.576 115.106 115.700 -0.030 0.000 2.555 246 S HA -0.019 4.220 4.470 -0.385 0.000 0.230 246 S C 0.881 175.457 174.600 -0.040 0.000 0.978 246 S CA 0.221 58.396 58.200 -0.042 0.000 0.934 246 S CB -0.293 62.863 63.200 -0.074 0.000 0.766 246 S HN 0.210 nan 8.310 nan 0.000 0.533 247 S N 1.554 117.236 115.700 -0.031 0.000 2.544 247 S HA 0.167 4.406 4.470 -0.385 0.000 0.290 247 S C 0.876 175.470 174.600 -0.011 0.000 1.276 247 S CA -0.436 57.749 58.200 -0.025 0.000 1.075 247 S CB 0.270 63.467 63.200 -0.005 0.000 0.849 247 S HN 0.343 nan 8.310 nan 0.000 0.494 248 K N 3.329 123.721 120.400 -0.012 0.000 2.360 248 K HA 0.190 4.279 4.320 -0.385 0.000 0.196 248 K C -0.250 176.353 176.600 0.004 0.000 1.049 248 K CA 0.130 56.416 56.287 -0.003 0.000 1.049 248 K CB 0.115 32.612 32.500 -0.005 0.000 0.881 248 K HN 0.525 nan 8.250 nan 0.000 0.542 249 N N 2.083 120.786 118.700 0.005 0.000 2.914 249 N HA 0.124 4.633 4.740 -0.385 0.000 0.304 249 N C 0.586 176.111 175.510 0.026 0.000 1.727 249 N CA 0.001 53.061 53.050 0.016 0.000 0.986 249 N CB 1.152 39.650 38.487 0.018 0.000 1.297 249 N HN 0.165 nan 8.380 nan 0.000 0.490 250 Q N -0.037 119.778 119.800 0.025 0.000 2.172 250 Q HA -0.134 3.975 4.340 -0.385 0.000 0.200 250 Q C 1.020 177.045 176.000 0.041 0.000 0.964 250 Q CA 1.150 56.972 55.803 0.032 0.000 0.855 250 Q CB 0.183 28.938 28.738 0.027 0.000 0.918 250 Q HN 0.432 nan 8.270 nan 0.000 0.444 251 D N 0.605 121.028 120.400 0.039 0.000 2.097 251 D HA -0.162 4.247 4.640 -0.385 0.000 0.195 251 D C 1.835 178.180 176.300 0.075 0.000 0.989 251 D CA 1.526 55.553 54.000 0.044 0.000 0.827 251 D CB 0.026 40.845 40.800 0.031 0.000 0.966 251 D HN 0.222 nan 8.370 nan 0.000 0.456 252 A N 0.395 123.268 122.820 0.089 0.000 1.933 252 A HA 0.030 4.119 4.320 -0.385 0.000 0.218 252 A C 2.362 180.050 177.584 0.174 0.000 1.175 252 A CA 2.055 54.189 52.037 0.162 0.000 0.628 252 A CB -1.084 18.002 19.000 0.144 0.000 0.814 252 A HN 0.351 nan 8.150 nan 0.000 0.444 253 A N -0.030 122.849 122.820 0.098 0.000 1.877 253 A HA -0.185 3.904 4.320 -0.385 0.000 0.216 253 A C 2.123 179.771 177.584 0.107 0.000 1.186 253 A CA 1.873 53.961 52.037 0.085 0.000 0.620 253 A CB -0.452 18.582 19.000 0.055 0.000 0.822 253 A HN 0.550 nan 8.150 nan 0.000 0.443 254 K N -0.214 120.233 120.400 0.078 0.000 2.057 254 K HA -0.132 3.957 4.320 -0.385 0.000 0.207 254 K C 2.092 178.730 176.600 0.065 0.000 1.049 254 K CA 1.623 57.937 56.287 0.046 0.000 0.931 254 K CB -0.190 32.325 32.500 0.025 0.000 0.714 254 K HN 0.417 nan 8.250 nan 0.000 0.440 255 K N 0.155 120.627 120.400 0.120 0.000 2.063 255 K HA -0.172 3.918 4.320 -0.385 0.000 0.208 255 K C 1.975 178.718 176.600 0.238 0.000 1.048 255 K CA 1.499 57.893 56.287 0.178 0.000 0.928 255 K CB -0.224 32.421 32.500 0.241 0.000 0.713 255 K HN 0.074 nan 8.250 nan 0.000 0.442 256 F N 1.323 121.271 119.950 -0.004 0.000 2.146 256 F HA -0.126 4.153 4.527 -0.413 0.000 0.298 256 F C 2.070 177.818 175.800 -0.086 0.000 1.096 256 F CA 1.358 59.143 58.000 -0.358 0.000 1.275 256 F CB -0.037 38.538 39.000 -0.708 0.000 1.008 256 F HN -0.085 nan 8.300 nan 0.000 0.480 257 M N 0.092 119.707 119.600 0.026 0.000 2.086 257 M HA -0.216 4.033 4.480 -0.385 0.000 0.261 257 M C 2.066 178.323 176.300 -0.071 0.000 1.067 257 M CA 1.984 57.264 55.300 -0.033 0.000 1.116 257 M CB -0.596 31.979 32.600 -0.041 0.000 1.348 257 M HN 0.123 nan 8.290 nan 0.000 0.407 258 E N -0.212 119.972 120.200 -0.027 0.000 2.118 258 E HA -0.220 3.900 4.350 -0.385 0.000 0.195 258 E C 1.830 178.415 176.600 -0.024 0.000 0.992 258 E CA 1.234 57.638 56.400 0.006 0.000 0.804 258 E CB -0.311 29.321 29.700 -0.114 0.000 0.741 258 E HN 0.407 nan 8.360 nan 0.000 0.458 259 F N 1.308 121.130 119.950 -0.213 0.000 2.171 259 F HA -0.195 4.160 4.527 -0.288 0.000 0.300 259 F C 2.102 177.743 175.800 -0.265 0.000 1.090 259 F CA 1.176 59.045 58.000 -0.218 0.000 1.293 259 F CB 0.013 38.905 39.000 -0.179 0.000 1.013 259 F HN -0.044 nan 8.300 nan 0.000 0.486 260 M N -0.583 118.815 119.600 -0.338 0.000 2.374 260 M HA -0.098 4.152 4.480 -0.385 0.000 0.264 260 M C 1.615 177.777 176.300 -0.230 0.000 1.067 260 M CA 0.917 55.999 55.300 -0.363 0.000 1.103 260 M CB -0.955 31.467 32.600 -0.296 0.000 1.402 260 M HN 0.132 nan 8.290 nan 0.000 0.444 261 L N 0.408 121.571 121.223 -0.101 0.000 2.628 261 L HA 0.134 4.243 4.340 -0.385 0.000 0.229 261 L C 1.027 177.870 176.870 -0.044 0.000 1.137 261 L CA 0.230 55.056 54.840 -0.024 0.000 0.909 261 L CB -0.922 41.202 42.059 0.109 0.000 1.137 261 L HN 0.242 nan 8.230 nan 0.000 0.470 262 S N -0.728 114.894 115.700 -0.131 0.000 2.585 262 S HA 0.232 4.471 4.470 -0.385 0.000 0.273 262 S C -1.496 172.957 174.600 -0.246 0.000 1.339 262 S CA -0.937 57.169 58.200 -0.156 0.000 1.028 262 S CB 1.135 64.174 63.200 -0.268 0.000 0.906 262 S HN -0.058 nan 8.310 nan 0.000 0.528 263 P HA -0.150 nan 4.420 nan 0.000 0.216 263 P C 1.387 178.568 177.300 -0.199 0.000 1.157 263 P CA 1.423 64.395 63.100 -0.213 0.000 0.880 263 P CB 0.033 31.631 31.700 -0.169 0.000 0.791 264 E N -1.124 118.955 120.200 -0.201 0.000 2.077 264 E HA -0.149 3.970 4.350 -0.385 0.000 0.193 264 E C 1.864 178.322 176.600 -0.236 0.000 0.989 264 E CA 0.953 57.240 56.400 -0.188 0.000 0.800 264 E CB -0.326 29.278 29.700 -0.161 0.000 0.746 264 E HN 0.154 nan 8.360 nan 0.000 0.452 265 I N 1.038 121.399 120.570 -0.350 0.000 2.406 265 I HA -0.184 3.755 4.170 -0.385 0.000 0.249 265 I C 2.338 178.290 176.117 -0.275 0.000 1.122 265 I CA 1.008 62.085 61.300 -0.372 0.000 1.431 265 I CB -1.140 36.490 38.000 -0.617 0.000 1.087 265 I HN 0.107 nan 8.210 nan 0.000 0.424 266 Q N 0.811 120.460 119.800 -0.252 0.000 2.135 266 Q HA -0.238 3.872 4.340 -0.385 0.000 0.204 266 Q C 2.166 178.058 176.000 -0.180 0.000 0.981 266 Q CA 1.353 57.038 55.803 -0.197 0.000 0.856 266 Q CB -0.292 28.340 28.738 -0.177 0.000 0.902 266 Q HN 0.301 nan 8.270 nan 0.000 0.425 267 K N 1.308 121.602 120.400 -0.177 0.000 2.057 267 K HA -0.042 4.047 4.320 -0.385 0.000 0.206 267 K C 1.896 178.389 176.600 -0.179 0.000 1.050 267 K CA 0.974 57.166 56.287 -0.157 0.000 0.935 267 K CB -0.498 31.921 32.500 -0.135 0.000 0.715 267 K HN 0.162 nan 8.250 nan 0.000 0.439 268 I N 0.447 120.905 120.570 -0.188 0.000 2.286 268 I HA -0.258 3.681 4.170 -0.385 0.000 0.248 268 I C 2.020 177.984 176.117 -0.255 0.000 1.115 268 I CA 0.891 62.072 61.300 -0.200 0.000 1.392 268 I CB -0.155 37.744 38.000 -0.168 0.000 1.065 268 I HN 0.090 nan 8.210 nan 0.000 0.418 269 L N -0.357 120.716 121.223 -0.249 0.000 2.083 269 L HA -0.225 3.884 4.340 -0.385 0.000 0.209 269 L C 2.601 179.272 176.870 -0.332 0.000 1.083 269 L CA 1.680 56.349 54.840 -0.286 0.000 0.752 269 L CB -0.629 41.285 42.059 -0.242 0.000 0.899 269 L HN 0.262 nan 8.230 nan 0.000 0.433 270 T N -1.716 112.668 114.554 -0.283 0.000 3.009 270 T HA -0.097 4.022 4.350 -0.385 0.000 0.258 270 T C 1.414 175.864 174.700 -0.416 0.000 1.063 270 T CA 0.896 62.820 62.100 -0.293 0.000 1.139 270 T CB 0.010 68.774 68.868 -0.174 0.000 0.890 270 T HN 0.206 nan 8.240 nan 0.000 0.471 271 D N 0.794 120.971 120.400 -0.371 0.000 2.194 271 D HA 0.013 4.422 4.640 -0.385 0.000 0.204 271 D C 2.227 178.153 176.300 -0.624 0.000 0.964 271 D CA 1.395 55.169 54.000 -0.378 0.000 0.846 271 D CB 0.015 40.686 40.800 -0.214 0.000 0.962 271 D HN 0.570 nan 8.370 nan 0.000 0.490 272 S N -1.817 113.507 115.700 -0.625 0.000 2.549 272 S HA 0.133 4.372 4.470 -0.385 0.000 0.225 272 S C 1.223 175.452 174.600 -0.618 0.000 1.039 272 S CA -0.367 57.508 58.200 -0.541 0.000 0.942 272 S CB 0.311 63.350 63.200 -0.269 0.000 0.881 272 S HN 0.077 nan 8.310 nan 0.000 0.503 273 N N -0.290 117.993 118.700 -0.695 0.000 2.159 273 N HA 0.122 4.632 4.740 -0.385 0.000 0.217 273 N C -0.878 174.416 175.510 -0.360 0.000 1.223 273 N CA -0.043 52.715 53.050 -0.487 0.000 0.896 273 N CB 0.488 38.653 38.487 -0.537 0.000 1.064 273 N HN 0.247 nan 8.380 nan 0.000 0.518 274 Y N 0.446 120.637 120.300 -0.183 0.000 4.409 274 Y HA -0.254 4.067 4.550 -0.382 0.000 0.228 274 Y C -0.062 175.730 175.900 -0.181 0.000 1.108 274 Y CA 0.467 58.482 58.100 -0.142 0.000 1.955 274 Y CB -2.481 35.975 38.460 -0.006 0.000 1.615 274 Y HN 0.182 nan 8.280 nan 0.000 0.665 275 E N -0.450 119.598 120.200 -0.253 0.000 2.312 275 E HA 0.492 4.611 4.350 -0.385 0.000 0.259 275 E C -0.336 176.104 176.600 -0.265 0.000 1.122 275 E CA -0.914 55.311 56.400 -0.291 0.000 0.922 275 E CB 0.559 30.039 29.700 -0.368 0.000 1.109 275 E HN 0.117 nan 8.360 nan 0.000 0.442 276 F N 1.708 121.681 119.950 0.037 0.000 2.411 276 F HA 0.249 4.545 4.527 -0.385 0.000 0.350 276 F C -1.848 173.938 175.800 -0.023 0.000 1.114 276 F CA -2.313 55.711 58.000 0.041 0.000 1.135 276 F CB 0.619 39.683 39.000 0.105 0.000 1.120 276 F HN 0.141 nan 8.300 nan 0.000 0.495 277 P HA 0.019 nan 4.420 nan 0.000 0.269 277 P C 0.800 178.129 177.300 0.048 0.000 1.215 277 P CA -0.153 62.963 63.100 0.027 0.000 0.780 277 P CB 0.864 32.552 31.700 -0.020 0.000 0.898 278 I N 0.270 120.849 120.570 0.014 0.000 2.500 278 I HA -0.047 3.893 4.170 -0.385 0.000 0.252 278 I C 1.230 177.351 176.117 0.008 0.000 1.142 278 I CA 1.097 62.408 61.300 0.018 0.000 1.451 278 I CB -0.724 37.289 38.000 0.022 0.000 1.093 278 I HN 0.352 nan 8.210 nan 0.000 0.430 279 R N 2.324 122.814 120.500 -0.016 0.000 2.491 279 R HA 0.003 4.112 4.340 -0.385 0.000 0.283 279 R C 1.280 177.573 176.300 -0.013 0.000 1.072 279 R CA 0.039 56.124 56.100 -0.024 0.000 1.048 279 R CB 0.168 30.399 30.300 -0.116 0.000 0.983 279 R HN 0.431 nan 8.270 nan 0.000 0.450 280 N N 1.349 120.054 118.700 0.008 0.000 2.515 280 N HA -0.123 4.386 4.740 -0.385 0.000 0.185 280 N C -0.140 175.365 175.510 -0.009 0.000 1.109 280 N CA 0.447 53.499 53.050 0.003 0.000 0.903 280 N CB 0.195 38.689 38.487 0.011 0.000 0.969 280 N HN 0.559 nan 8.380 nan 0.000 0.450 281 D N 0.391 120.776 120.400 -0.024 0.000 2.424 281 D HA 0.092 4.502 4.640 -0.385 0.000 0.220 281 D C -0.365 175.900 176.300 -0.059 0.000 1.150 281 D CA -0.434 53.545 54.000 -0.036 0.000 0.831 281 D CB 0.133 40.913 40.800 -0.033 0.000 0.981 281 D HN -0.021 nan 8.370 nan 0.000 0.500 282 V N 1.853 121.732 119.914 -0.059 0.000 2.357 282 V HA 0.192 4.082 4.120 -0.385 0.000 0.284 282 V C 0.284 176.353 176.094 -0.042 0.000 1.018 282 V CA -1.143 61.116 62.300 -0.067 0.000 0.841 282 V CB 1.287 33.056 31.823 -0.090 0.000 0.991 282 V HN 0.233 nan 8.190 nan 0.000 0.437 283 E N 6.161 126.336 120.200 -0.041 0.000 2.360 283 E HA 0.346 4.465 4.350 -0.385 0.000 0.269 283 E C -0.534 176.049 176.600 -0.028 0.000 1.022 283 E CA -0.591 55.793 56.400 -0.027 0.000 0.887 283 E CB 0.923 30.606 29.700 -0.028 0.000 0.990 283 E HN 0.560 nan 8.360 nan 0.000 0.426 284 L N 2.910 124.130 121.223 -0.004 0.000 2.499 284 L HA -0.005 4.104 4.340 -0.385 0.000 0.281 284 L C 0.975 177.817 176.870 -0.046 0.000 1.234 284 L CA -0.177 54.658 54.840 -0.008 0.000 0.839 284 L CB 0.289 42.374 42.059 0.043 0.000 1.104 284 L HN 0.756 nan 8.230 nan 0.000 0.500 285 S N 1.121 116.773 115.700 -0.080 0.000 2.589 285 S HA 0.055 4.294 4.470 -0.385 0.000 0.265 285 S C 0.756 175.315 174.600 -0.069 0.000 1.342 285 S CA -0.778 57.378 58.200 -0.073 0.000 1.005 285 S CB 1.099 64.253 63.200 -0.077 0.000 0.909 285 S HN 0.563 nan 8.310 nan 0.000 0.555 286 Q N 1.207 120.981 119.800 -0.044 0.000 2.084 286 Q HA -0.067 4.042 4.340 -0.385 0.000 0.202 286 Q C 2.296 178.232 176.000 -0.107 0.000 0.978 286 Q CA 2.079 57.851 55.803 -0.053 0.000 0.844 286 Q CB -1.712 27.010 28.738 -0.028 0.000 0.898 286 Q HN 0.890 nan 8.270 nan 0.000 0.426 287 T N 1.075 115.560 114.554 -0.115 0.000 2.720 287 T HA -0.089 4.030 4.350 -0.385 0.000 0.268 287 T C 2.038 176.350 174.700 -0.647 0.000 1.037 287 T CA 1.391 63.339 62.100 -0.254 0.000 1.144 287 T CB -0.191 68.556 68.868 -0.202 0.000 0.864 287 T HN 0.059 nan 8.240 nan 0.000 0.444 288 V N 1.202 120.738 119.914 -0.630 0.000 2.515 288 V HA -0.118 3.772 4.120 -0.385 0.000 0.250 288 V C 2.365 178.197 176.094 -0.437 0.000 1.058 288 V CA 1.423 63.145 62.300 -0.963 0.000 1.064 288 V CB -0.454 31.092 31.823 -0.461 0.000 0.675 288 V HN 0.468 nan 8.190 nan 0.000 0.461 289 K N -0.073 120.216 120.400 -0.185 0.000 2.097 289 K HA -0.191 3.898 4.320 -0.385 0.000 0.206 289 K C 1.788 178.394 176.600 0.011 0.000 1.049 289 K CA 1.637 57.911 56.287 -0.022 0.000 0.933 289 K CB -0.260 32.232 32.500 -0.013 0.000 0.717 289 K HN 0.393 nan 8.250 nan 0.000 0.442 290 D N 0.134 120.490 120.400 -0.075 0.000 2.310 290 D HA -0.097 4.312 4.640 -0.385 0.000 0.212 290 D C 1.457 177.887 176.300 0.217 0.000 0.965 290 D CA 0.701 54.721 54.000 0.033 0.000 0.879 290 D CB -0.057 40.739 40.800 -0.007 0.000 0.921 290 D HN 0.070 nan 8.370 nan 0.000 0.510 291 F N 0.750 120.794 119.950 0.156 0.000 2.202 291 F HA 0.094 4.390 4.527 -0.385 0.000 0.301 291 F C 1.976 178.011 175.800 0.392 0.000 1.082 291 F CA 0.944 59.093 58.000 0.248 0.000 1.313 291 F CB -1.031 38.169 39.000 0.334 0.000 1.024 291 F HN -0.023 nan 8.300 nan 0.000 0.495 292 G N -0.519 108.574 108.800 0.489 0.000 2.661 292 G HA2 -0.006 3.723 3.960 -0.385 0.000 0.685 292 G HA3 -0.006 3.723 3.960 -0.385 0.000 0.685 292 G C -0.207 174.883 174.900 0.316 0.000 1.298 292 G CA -0.629 44.688 45.100 0.363 0.000 0.855 292 G HN 0.448 nan 8.290 nan 0.000 0.560 293 T N -1.645 113.007 114.554 0.163 0.000 2.918 293 T HA 0.907 5.026 4.350 -0.385 0.000 0.283 293 T C -0.180 174.492 174.700 -0.047 0.000 1.001 293 T CA 0.408 62.534 62.100 0.043 0.000 1.041 293 T CB 1.716 70.569 68.868 -0.025 0.000 1.028 293 T HN 2.069 nan 8.240 nan 0.000 0.511 294 F N -1.954 117.736 119.950 -0.435 0.000 2.703 294 F HA 0.669 4.965 4.527 -0.385 0.000 0.308 294 F C -0.934 174.688 175.800 -0.297 0.000 1.126 294 F CA -1.758 55.936 58.000 -0.510 0.000 0.959 294 F CB 1.368 39.653 39.000 -1.191 0.000 1.297 294 F HN 0.743 nan 8.300 nan 0.000 0.441 295 K N 1.911 122.230 120.400 -0.135 0.000 2.339 295 K HA 0.328 4.418 4.320 -0.385 0.000 0.286 295 K C -0.837 175.733 176.600 -0.050 0.000 1.050 295 K CA 0.012 56.219 56.287 -0.134 0.000 0.956 295 K CB 0.591 33.071 32.500 -0.033 0.000 0.990 295 K HN 0.782 nan 8.250 nan 0.000 0.475 296 E N 2.695 122.798 120.200 -0.161 0.000 2.222 296 E HA 0.068 4.188 4.350 -0.385 0.000 0.272 296 E C -0.939 175.663 176.600 0.003 0.000 0.982 296 E CA -1.048 55.329 56.400 -0.038 0.000 0.842 296 E CB 1.037 30.641 29.700 -0.161 0.000 1.144 296 E HN 0.566 nan 8.360 nan 0.000 0.397 297 D N 1.654 122.096 120.400 0.071 0.000 2.450 297 D HA -0.061 4.348 4.640 -0.385 0.000 0.247 297 D C 0.334 176.639 176.300 0.008 0.000 1.162 297 D CA 0.353 54.389 54.000 0.059 0.000 0.879 297 D CB 0.850 41.717 40.800 0.111 0.000 1.163 297 D HN 0.293 nan 8.370 nan 0.000 0.472 298 Q N 2.892 122.683 119.800 -0.015 0.000 2.360 298 Q HA 0.133 4.243 4.340 -0.385 0.000 0.202 298 Q C 0.711 176.690 176.000 -0.035 0.000 0.915 298 Q CA -0.358 55.414 55.803 -0.052 0.000 0.943 298 Q CB 0.256 28.948 28.738 -0.076 0.000 1.064 298 Q HN 0.604 nan 8.270 nan 0.000 0.511 299 I N 3.436 124.007 120.570 0.001 0.000 2.752 299 I HA -0.010 3.929 4.170 -0.385 0.000 0.289 299 I C -2.041 174.097 176.117 0.035 0.000 1.197 299 I CA -1.560 59.750 61.300 0.016 0.000 1.432 299 I CB 0.856 38.873 38.000 0.029 0.000 1.359 299 I HN -0.076 nan 8.210 nan 0.000 0.571 300 P HA -0.064 nan 4.420 nan 0.000 0.264 300 P C 0.864 178.226 177.300 0.102 0.000 1.193 300 P CA -0.198 62.961 63.100 0.098 0.000 0.763 300 P CB 0.617 32.377 31.700 0.100 0.000 0.810 301 V N 1.641 121.629 119.914 0.123 0.000 2.568 301 V HA -0.257 3.633 4.120 -0.385 0.000 0.253 301 V C 1.889 178.019 176.094 0.059 0.000 1.072 301 V CA 2.179 64.522 62.300 0.072 0.000 1.084 301 V CB -1.879 29.966 31.823 0.037 0.000 0.676 301 V HN 0.583 nan 8.190 nan 0.000 0.469 302 S N 0.353 116.147 115.700 0.158 0.000 2.399 302 S HA -0.173 4.067 4.470 -0.385 0.000 0.231 302 S C 1.939 176.598 174.600 0.097 0.000 1.022 302 S CA 1.290 59.596 58.200 0.176 0.000 0.983 302 S CB -0.568 62.836 63.200 0.340 0.000 0.803 302 S HN 0.668 nan 8.310 nan 0.000 0.480 303 K N 1.069 121.519 120.400 0.082 0.000 2.148 303 K HA 0.155 4.244 4.320 -0.385 0.000 0.204 303 K C 2.077 178.695 176.600 0.030 0.000 1.050 303 K CA 0.973 57.291 56.287 0.051 0.000 0.942 303 K CB -0.460 32.066 32.500 0.043 0.000 0.724 303 K HN 0.471 nan 8.250 nan 0.000 0.446 304 I N 1.251 121.840 120.570 0.031 0.000 2.179 304 I HA -0.256 3.683 4.170 -0.385 0.000 0.242 304 I C 2.457 178.577 176.117 0.004 0.000 1.088 304 I CA 1.189 62.501 61.300 0.020 0.000 1.357 304 I CB -0.394 37.638 38.000 0.054 0.000 1.051 304 I HN 0.059 nan 8.210 nan 0.000 0.409 305 A N 0.188 123.006 122.820 -0.005 0.000 2.070 305 A HA -0.200 3.889 4.320 -0.385 0.000 0.220 305 A C 2.074 179.655 177.584 -0.004 0.000 1.159 305 A CA 1.350 53.373 52.037 -0.024 0.000 0.656 305 A CB -0.607 18.345 19.000 -0.081 0.000 0.800 305 A HN 0.470 nan 8.150 nan 0.000 0.453 306 E N 0.166 120.372 120.200 0.011 0.000 2.401 306 E HA -0.117 4.002 4.350 -0.385 0.000 0.199 306 E C 0.528 177.131 176.600 0.005 0.000 1.023 306 E CA 0.715 57.125 56.400 0.016 0.000 0.859 306 E CB -0.088 29.627 29.700 0.024 0.000 0.780 306 E HN 0.582 nan 8.360 nan 0.000 0.523 307 N N 0.317 119.013 118.700 -0.007 0.000 2.214 307 N HA 0.025 4.535 4.740 -0.385 0.000 0.214 307 N C 1.248 176.745 175.510 -0.021 0.000 1.132 307 N CA 0.044 53.083 53.050 -0.019 0.000 0.856 307 N CB 0.538 39.004 38.487 -0.035 0.000 1.020 307 N HN 0.125 nan 8.380 nan 0.000 0.509 308 I N 1.875 122.440 120.570 -0.009 0.000 2.252 308 I HA -0.195 3.744 4.170 -0.385 0.000 0.245 308 I C 1.968 178.089 176.117 0.007 0.000 1.102 308 I CA 1.559 62.858 61.300 -0.001 0.000 1.385 308 I CB 0.106 38.111 38.000 0.008 0.000 1.064 308 I HN -0.089 nan 8.210 nan 0.000 0.414 309 K N -0.043 120.362 120.400 0.008 0.000 2.032 309 K HA -0.264 3.825 4.320 -0.385 0.000 0.209 309 K C 2.150 178.754 176.600 0.007 0.000 1.048 309 K CA 1.973 58.267 56.287 0.013 0.000 0.927 309 K CB -0.281 32.227 32.500 0.013 0.000 0.712 309 K HN 0.438 nan 8.250 nan 0.000 0.441 310 E N 0.431 120.627 120.200 -0.006 0.000 2.150 310 E HA -0.152 3.968 4.350 -0.385 0.000 0.193 310 E C 1.898 178.475 176.600 -0.037 0.000 0.985 310 E CA 0.786 57.177 56.400 -0.016 0.000 0.814 310 E CB 0.020 29.706 29.700 -0.023 0.000 0.752 310 E HN 0.326 nan 8.360 nan 0.000 0.466 311 A N 0.504 123.292 122.820 -0.053 0.000 1.883 311 A HA -0.163 3.926 4.320 -0.385 0.000 0.217 311 A C 2.386 179.939 177.584 -0.053 0.000 1.186 311 A CA 1.554 53.524 52.037 -0.111 0.000 0.624 311 A CB -0.762 18.183 19.000 -0.092 0.000 0.822 311 A HN 0.220 nan 8.150 nan 0.000 0.444 312 V N 0.145 120.084 119.914 0.041 0.000 2.295 312 V HA -0.301 3.588 4.120 -0.385 0.000 0.246 312 V C 2.455 178.608 176.094 0.098 0.000 1.049 312 V CA 2.450 64.816 62.300 0.109 0.000 1.024 312 V CB -0.730 31.140 31.823 0.078 0.000 0.648 312 V HN 0.563 nan 8.190 nan 0.000 0.447 313 K N -0.391 120.039 120.400 0.050 0.000 2.097 313 K HA -0.129 3.960 4.320 -0.385 0.000 0.206 313 K C 2.049 178.681 176.600 0.054 0.000 1.049 313 K CA 1.273 57.590 56.287 0.049 0.000 0.933 313 K CB -0.258 32.259 32.500 0.029 0.000 0.717 313 K HN 0.288 nan 8.250 nan 0.000 0.442 314 I N 0.433 121.009 120.570 0.010 0.000 2.179 314 I HA -0.271 3.668 4.170 -0.385 0.000 0.242 314 I C 2.109 178.270 176.117 0.073 0.000 1.088 314 I CA 1.642 62.938 61.300 -0.007 0.000 1.357 314 I CB -1.235 36.698 38.000 -0.111 0.000 1.051 314 I HN 0.195 nan 8.210 nan 0.000 0.409 315 Y N 0.932 121.261 120.300 0.049 0.000 2.181 315 Y HA -0.312 4.007 4.550 -0.385 0.000 0.288 315 Y C 2.578 178.569 175.900 0.151 0.000 1.146 315 Y CA 1.440 59.577 58.100 0.061 0.000 1.164 315 Y CB -0.183 38.220 38.460 -0.095 0.000 0.982 315 Y HN 0.237 nan 8.280 nan 0.000 0.515 316 D N 0.097 120.651 120.400 0.256 0.000 2.144 316 D HA -0.173 4.237 4.640 -0.385 0.000 0.199 316 D C 1.699 178.087 176.300 0.146 0.000 0.984 316 D CA 1.503 55.609 54.000 0.176 0.000 0.834 316 D CB -0.045 40.825 40.800 0.116 0.000 0.955 316 D HN 0.361 nan 8.370 nan 0.000 0.465 317 E N -0.463 119.815 120.200 0.130 0.000 2.077 317 E HA -0.137 3.983 4.350 -0.385 0.000 0.193 317 E C 2.272 178.936 176.600 0.108 0.000 0.989 317 E CA 1.472 57.931 56.400 0.097 0.000 0.800 317 E CB 0.003 29.747 29.700 0.074 0.000 0.746 317 E HN 0.403 nan 8.360 nan 0.000 0.452 318 V N -2.828 117.183 119.914 0.162 0.000 3.217 318 V HA 0.220 4.109 4.120 -0.385 0.000 0.264 318 V C 1.331 177.488 176.094 0.104 0.000 1.135 318 V CA 1.027 63.417 62.300 0.149 0.000 1.142 318 V CB -0.101 31.853 31.823 0.218 0.000 0.754 318 V HN 0.346 nan 8.190 nan 0.000 0.484 319 G N -1.139 107.740 108.800 0.132 0.000 2.143 319 G HA2 -0.191 3.538 3.960 -0.385 0.000 0.175 319 G HA3 -0.191 3.538 3.960 -0.385 0.000 0.175 319 G C -0.258 174.652 174.900 0.016 0.000 1.004 319 G CA -0.062 45.067 45.100 0.047 0.000 0.671 319 G HN 0.458 nan 8.290 nan 0.000 0.512 320 F N 0.196 120.166 119.950 0.034 0.000 2.331 320 F HA 0.808 5.104 4.527 -0.384 0.000 0.293 320 F C 1.389 177.174 175.800 -0.024 0.000 1.277 320 F CA 0.299 58.289 58.000 -0.015 0.000 1.204 320 F CB 0.556 39.522 39.000 -0.058 0.000 1.374 320 F HN 0.147 nan 8.300 nan 0.000 0.520 321 R N 0.000 120.626 120.500 0.210 0.000 2.786 321 R HA 0.000 4.109 4.340 -0.385 0.000 0.208 321 R CA 0.000 56.158 56.100 0.096 0.000 0.921 321 R CB 0.000 30.334 30.300 0.056 0.000 0.687 321 R HN 0.000 nan 8.270 nan 0.000 0.535