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 1jds_1_D DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX XXXXXELEKS VMDGAKAVLD TLTS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.302 177.300 0.003 0.000 1.155 3 P CA 0.000 63.118 63.100 0.030 0.000 0.800 3 P CB 0.000 31.715 31.700 0.025 0.000 0.726 4 V N -2.646 117.258 119.914 -0.016 0.000 3.605 4 V HA 0.183 4.303 4.120 0.000 0.000 0.284 4 V C 0.891 176.829 176.094 -0.260 0.000 1.386 4 V CA 0.940 63.149 62.300 -0.151 0.000 1.053 4 V CB -0.525 31.160 31.823 -0.229 0.000 0.857 4 V HN 0.597 nan 8.190 nan 0.000 0.436 5 H N 0.666 119.735 119.070 -0.003 0.000 2.422 5 H HA 0.486 5.042 4.556 0.000 0.000 0.303 5 H C 0.780 176.122 175.328 0.024 0.000 1.033 5 H CA 0.521 56.585 56.048 0.025 0.000 1.335 5 H CB 0.419 30.166 29.762 -0.024 0.000 1.458 5 H HN 0.303 nan 8.280 nan 0.000 0.556 6 I N 2.798 123.419 120.570 0.085 0.000 2.287 6 I HA 0.055 4.225 4.170 0.000 0.000 0.290 6 I C 0.046 176.175 176.117 0.020 0.000 1.069 6 I CA 0.026 61.344 61.300 0.031 0.000 1.237 6 I CB 1.143 39.121 38.000 -0.038 0.000 1.418 6 I HN 0.235 nan 8.210 nan 0.000 0.481 7 L N 6.008 127.244 121.223 0.022 0.000 2.660 7 L HA 0.248 4.588 4.340 0.000 0.000 0.238 7 L C 1.356 178.225 176.870 -0.003 0.000 1.161 7 L CA -0.195 54.648 54.840 0.005 0.000 0.937 7 L CB -0.610 41.451 42.059 0.003 0.000 1.122 7 L HN 0.624 nan 8.230 nan 0.000 0.435 8 A N 0.848 123.665 122.820 -0.005 0.000 2.425 8 A HA 0.189 4.509 4.320 0.000 0.000 0.242 8 A C 0.306 177.885 177.584 -0.008 0.000 1.077 8 A CA 0.013 52.043 52.037 -0.012 0.000 0.781 8 A CB 0.371 19.362 19.000 -0.015 0.000 1.020 8 A HN 0.274 nan 8.150 nan 0.000 0.494 9 K N 0.826 121.220 120.400 -0.009 0.000 2.098 9 K HA 0.277 4.597 4.320 0.000 0.000 0.258 9 K C 0.133 176.729 176.600 -0.006 0.000 0.973 9 K CA -0.653 55.630 56.287 -0.006 0.000 0.898 9 K CB 0.781 33.278 32.500 -0.005 0.000 1.057 9 K HN 0.698 nan 8.250 nan 0.000 0.447 10 K N 1.399 121.798 120.400 -0.003 0.000 2.489 10 K HA -0.004 4.316 4.320 0.000 0.000 0.278 10 K C 0.431 177.028 176.600 -0.004 0.000 1.000 10 K CA 1.418 57.703 56.287 -0.003 0.000 1.012 10 K CB 0.118 32.618 32.500 0.000 0.000 0.903 10 K HN 0.846 nan 8.250 nan 0.000 0.485 11 G N 3.430 112.226 108.800 -0.007 0.000 2.232 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 11 G C 0.620 175.516 174.900 -0.006 0.000 0.996 11 G CA 0.315 45.411 45.100 -0.006 0.000 0.626 11 G HN 0.741 nan 8.290 nan 0.000 0.509 12 E N -0.554 119.642 120.200 -0.007 0.000 2.452 12 E HA 0.355 4.705 4.350 0.000 0.000 0.197 12 E C 0.283 176.878 176.600 -0.008 0.000 1.022 12 E CA 0.334 56.730 56.400 -0.006 0.000 0.890 12 E CB 0.908 30.602 29.700 -0.009 0.000 0.918 12 E HN 0.315 nan 8.360 nan 0.000 0.496 13 V N 1.521 121.427 119.914 -0.014 0.000 2.448 13 V HA 0.472 4.592 4.120 0.000 0.000 0.295 13 V C 0.058 176.131 176.094 -0.034 0.000 1.025 13 V CA -0.827 61.461 62.300 -0.020 0.000 0.859 13 V CB 1.423 33.232 31.823 -0.024 0.000 0.988 13 V HN 0.122 nan 8.190 nan 0.000 0.431 14 A N 3.263 126.060 122.820 -0.040 0.000 2.313 14 A HA 0.439 4.759 4.320 0.000 0.000 0.261 14 A C 1.002 178.522 177.584 -0.107 0.000 1.090 14 A CA -0.200 51.803 52.037 -0.057 0.000 0.807 14 A CB 0.278 19.252 19.000 -0.044 0.000 1.055 14 A HN 0.923 nan 8.150 nan 0.000 0.492 15 E N 0.098 120.231 120.200 -0.112 0.000 2.152 15 E HA -0.095 4.255 4.350 0.000 0.000 0.192 15 E C 0.095 176.546 176.600 -0.247 0.000 0.983 15 E CA 0.734 57.035 56.400 -0.166 0.000 0.818 15 E CB 0.026 29.659 29.700 -0.112 0.000 0.758 15 E HN 0.528 nan 8.360 nan 0.000 0.467 16 R N 1.147 121.541 120.500 -0.177 0.000 2.221 16 R HA 0.337 4.677 4.340 0.000 0.000 0.327 16 R C -0.964 175.237 176.300 -0.165 0.000 1.033 16 R CA -0.260 55.732 56.100 -0.181 0.000 0.887 16 R CB 1.593 31.831 30.300 -0.103 0.000 1.057 16 R HN -0.137 nan 8.270 nan 0.000 0.455 17 V N 4.741 124.536 119.914 -0.198 0.000 2.709 17 V HA 0.329 4.449 4.120 0.000 0.000 0.308 17 V C -0.576 175.538 176.094 0.033 0.000 1.062 17 V CA -0.915 61.345 62.300 -0.067 0.000 0.901 17 V CB 2.211 34.023 31.823 -0.019 0.000 1.003 17 V HN 0.630 nan 8.190 nan 0.000 0.425 18 L N 6.153 127.407 121.223 0.051 0.000 2.265 18 L HA 0.763 5.103 4.340 0.000 0.000 0.289 18 L C -0.399 176.556 176.870 0.142 0.000 1.033 18 L CA -0.535 54.354 54.840 0.081 0.000 0.814 18 L CB 1.391 43.459 42.059 0.015 0.000 1.203 18 L HN 0.685 nan 8.230 nan 0.000 0.423 19 V N 4.351 124.385 119.914 0.200 0.000 2.483 19 V HA 0.809 4.929 4.120 0.000 0.000 0.295 19 V C -0.354 175.867 176.094 0.213 0.000 1.035 19 V CA -0.473 61.964 62.300 0.228 0.000 0.896 19 V CB 1.517 33.516 31.823 0.293 0.000 0.986 19 V HN 0.582 nan 8.190 nan 0.000 0.447 20 V N 1.572 121.507 119.914 0.036 0.000 2.962 20 V HA 0.895 5.015 4.120 0.000 0.000 0.313 20 V C 0.932 176.636 176.094 -0.649 0.000 1.099 20 V CA 0.220 62.428 62.300 -0.153 0.000 0.971 20 V CB 1.422 33.229 31.823 -0.026 0.000 1.028 20 V HN 1.034 nan 8.190 nan 0.000 0.430 21 G N 0.766 109.155 108.800 -0.685 0.000 2.430 21 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 21 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 21 G C 0.341 175.076 174.900 -0.275 0.000 1.146 21 G CA 0.845 45.549 45.100 -0.661 0.000 0.793 21 G HN 0.828 nan 8.290 nan 0.000 0.537 22 D N 0.147 120.438 120.400 -0.183 0.000 2.313 22 D HA 0.314 4.954 4.640 0.000 0.000 0.239 22 D C -1.458 174.804 176.300 -0.062 0.000 1.142 22 D CA -2.486 51.449 54.000 -0.107 0.000 0.847 22 D CB 1.970 42.717 40.800 -0.087 0.000 1.082 22 D HN -0.062 nan 8.370 nan 0.000 0.480 23 P HA -0.033 nan 4.420 nan 0.000 0.218 23 P C 1.282 178.602 177.300 0.033 0.000 1.148 23 P CA 0.948 64.051 63.100 0.005 0.000 0.822 23 P CB 0.253 31.938 31.700 -0.025 0.000 0.784 24 G N -0.266 108.534 108.800 0.001 0.000 2.422 24 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 24 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 24 G C 1.756 176.658 174.900 0.004 0.000 1.140 24 G CA 0.379 45.482 45.100 0.005 0.000 0.775 24 G HN 0.231 nan 8.290 nan 0.000 0.545 25 R N 0.292 120.791 120.500 -0.002 0.000 2.115 25 R HA 0.159 4.499 4.340 0.000 0.000 0.226 25 R C 2.825 179.138 176.300 0.021 0.000 1.100 25 R CA 1.104 57.208 56.100 0.006 0.000 0.980 25 R CB -0.230 30.067 30.300 -0.005 0.000 0.875 25 R HN 0.277 nan 8.270 nan 0.000 0.445 26 A N 1.040 123.888 122.820 0.047 0.000 1.902 26 A HA -0.186 4.134 4.320 0.000 0.000 0.217 26 A C 2.154 179.723 177.584 -0.026 0.000 1.181 26 A CA 1.402 53.494 52.037 0.091 0.000 0.623 26 A CB -0.500 18.624 19.000 0.206 0.000 0.818 26 A HN 0.346 nan 8.150 nan 0.000 0.443 27 R N -0.967 119.530 120.500 -0.004 0.000 2.075 27 R HA -0.086 4.254 4.340 0.000 0.000 0.232 27 R C 2.028 178.193 176.300 -0.226 0.000 1.126 27 R CA 1.480 57.455 56.100 -0.208 0.000 0.963 27 R CB -0.367 29.948 30.300 0.025 0.000 0.858 27 R HN 0.417 nan 8.270 nan 0.000 0.435 28 L N 1.010 122.174 121.223 -0.098 0.000 2.017 28 L HA -0.106 4.234 4.340 0.000 0.000 0.208 28 L C 1.899 178.721 176.870 -0.080 0.000 1.073 28 L CA 1.693 56.492 54.840 -0.068 0.000 0.745 28 L CB -0.315 41.732 42.059 -0.020 0.000 0.894 28 L HN 0.236 nan 8.230 nan 0.000 0.432 29 L N -0.752 120.429 121.223 -0.071 0.000 2.291 29 L HA -0.089 4.251 4.340 0.000 0.000 0.214 29 L C 2.528 179.329 176.870 -0.115 0.000 1.120 29 L CA 0.965 55.771 54.840 -0.056 0.000 0.799 29 L CB -0.756 41.302 42.059 -0.001 0.000 0.925 29 L HN 0.465 nan 8.230 nan 0.000 0.446 30 S N -0.869 114.685 115.700 -0.243 0.000 2.440 30 S HA -0.186 4.284 4.470 0.000 0.000 0.238 30 S C 1.965 176.463 174.600 -0.170 0.000 1.010 30 S CA 1.452 59.470 58.200 -0.302 0.000 0.972 30 S CB -0.931 61.781 63.200 -0.813 0.000 0.774 30 S HN 0.590 nan 8.310 nan 0.000 0.501 31 T N -0.219 114.253 114.554 -0.137 0.000 3.113 31 T HA 0.209 4.559 4.350 0.000 0.000 0.263 31 T C 1.440 176.128 174.700 -0.019 0.000 1.143 31 T CA 0.480 62.539 62.100 -0.069 0.000 1.090 31 T CB -0.596 68.238 68.868 -0.056 0.000 0.922 31 T HN 0.449 nan 8.240 nan 0.000 0.521 32 L N -0.129 121.091 121.223 -0.006 0.000 2.509 32 L HA 0.395 4.735 4.340 0.000 0.000 0.222 32 L C 0.798 177.753 176.870 0.142 0.000 1.123 32 L CA 0.012 54.890 54.840 0.063 0.000 0.856 32 L CB -0.120 41.965 42.059 0.043 0.000 0.985 32 L HN 0.269 nan 8.230 nan 0.000 0.456 33 L N -0.281 120.990 121.223 0.080 0.000 2.399 33 L HA 0.257 4.597 4.340 0.000 0.000 0.265 33 L C 0.034 176.944 176.870 0.067 0.000 1.089 33 L CA -0.490 54.419 54.840 0.114 0.000 0.802 33 L CB 0.822 42.920 42.059 0.066 0.000 1.180 33 L HN 0.064 nan 8.230 nan 0.000 0.454 34 Q N 1.485 121.322 119.800 0.061 0.000 2.274 34 Q HA 0.143 4.483 4.340 0.000 0.000 0.256 34 Q C -0.137 175.880 176.000 0.028 0.000 0.927 34 Q CA -0.213 55.605 55.803 0.024 0.000 0.939 34 Q CB 0.816 29.555 28.738 0.002 0.000 1.201 34 Q HN 0.563 nan 8.270 nan 0.000 0.426 35 N N 1.990 120.703 118.700 0.021 0.000 2.696 35 N HA -0.132 4.608 4.740 0.000 0.000 0.256 35 N C -2.488 173.049 175.510 0.044 0.000 1.031 35 N CA -0.675 52.391 53.050 0.027 0.000 0.730 35 N CB -0.117 38.383 38.487 0.021 0.000 0.894 35 N HN 0.326 nan 8.380 nan 0.000 0.544 36 P HA 0.159 nan 4.420 nan 0.000 0.271 36 P C -0.695 176.683 177.300 0.130 0.000 1.216 36 P CA 0.398 63.552 63.100 0.089 0.000 0.771 36 P CB 0.713 32.441 31.700 0.048 0.000 0.864 37 K N 2.419 122.916 120.400 0.162 0.000 2.443 37 K HA 0.382 4.702 4.320 0.000 0.000 0.252 37 K C -0.896 175.779 176.600 0.125 0.000 0.933 37 K CA -1.065 55.300 56.287 0.130 0.000 0.792 37 K CB 2.067 34.606 32.500 0.064 0.000 1.185 37 K HN 0.313 nan 8.250 nan 0.000 0.425 38 L N 3.271 124.520 121.223 0.044 0.000 2.385 38 L HA 0.151 4.491 4.340 0.000 0.000 0.281 38 L C 0.921 177.702 176.870 -0.148 0.000 1.106 38 L CA 0.669 55.372 54.840 -0.229 0.000 0.856 38 L CB 0.382 42.302 42.059 -0.233 0.000 1.186 38 L HN 0.796 nan 8.230 nan 0.000 0.453 39 T N 0.684 115.142 114.554 -0.159 0.000 3.069 39 T HA 0.314 4.664 4.350 0.000 0.000 0.252 39 T C 0.440 175.091 174.700 -0.081 0.000 1.053 39 T CA -0.014 62.035 62.100 -0.084 0.000 0.964 39 T CB -0.470 68.371 68.868 -0.045 0.000 1.005 39 T HN 0.584 nan 8.240 nan 0.000 0.532 40 N N 0.722 119.348 118.700 -0.123 0.000 2.846 40 N HA 0.182 4.922 4.740 0.000 0.000 0.248 40 N C -0.498 174.961 175.510 -0.084 0.000 1.097 40 N CA -0.533 52.474 53.050 -0.071 0.000 1.013 40 N CB 1.337 39.809 38.487 -0.025 0.000 1.686 40 N HN 0.270 nan 8.380 nan 0.000 0.520 41 E N 0.810 120.987 120.200 -0.038 0.000 2.702 41 E HA 0.147 4.497 4.350 0.000 0.000 0.225 41 E C -0.568 176.039 176.600 0.012 0.000 0.942 41 E CA -0.479 55.903 56.400 -0.030 0.000 1.210 41 E CB -0.037 29.632 29.700 -0.053 0.000 1.143 41 E HN 0.428 nan 8.360 nan 0.000 0.544 42 N N 2.286 121.012 118.700 0.043 0.000 2.412 42 N HA -0.045 4.695 4.740 0.000 0.000 0.254 42 N C -0.075 175.509 175.510 0.124 0.000 1.232 42 N CA 0.563 53.653 53.050 0.066 0.000 0.880 42 N CB 0.241 38.771 38.487 0.071 0.000 1.076 42 N HN 0.219 nan 8.380 nan 0.000 0.458 43 R N 2.150 122.686 120.500 0.060 0.000 3.863 43 R HA -0.221 4.119 4.340 0.000 0.000 0.313 43 R C 0.936 177.092 176.300 -0.240 0.000 1.202 43 R CA 0.723 56.824 56.100 0.002 0.000 0.852 43 R CB -2.100 28.328 30.300 0.213 0.000 1.292 43 R HN 1.018 nan 8.270 nan 0.000 0.519 44 G N -0.742 107.961 108.800 -0.161 0.000 2.184 44 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 44 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 44 G C 0.160 174.915 174.900 -0.242 0.000 0.975 44 G CA 0.389 45.352 45.100 -0.228 0.000 0.642 44 G HN 0.365 nan 8.290 nan 0.000 0.536 45 F N 2.008 121.951 119.950 -0.012 0.000 2.652 45 F HA 0.440 4.967 4.527 0.000 0.000 0.352 45 F C 1.398 177.175 175.800 -0.039 0.000 1.259 45 F CA -0.657 57.333 58.000 -0.016 0.000 1.249 45 F CB 0.126 39.126 39.000 0.000 0.000 1.628 45 F HN 0.000 nan 8.300 nan 0.000 0.654 46 L N 2.686 123.957 121.223 0.081 0.000 2.499 46 L HA 0.154 4.494 4.340 0.000 0.000 0.273 46 L C -0.105 176.745 176.870 -0.034 0.000 1.195 46 L CA -0.208 54.612 54.840 -0.034 0.000 0.882 46 L CB 0.123 42.185 42.059 0.006 0.000 1.133 46 L HN 0.105 nan 8.230 nan 0.000 0.483 47 V N 3.974 123.773 119.914 -0.191 0.000 2.525 47 V HA 0.404 4.524 4.120 0.000 0.000 0.299 47 V C -0.810 175.130 176.094 -0.257 0.000 1.034 47 V CA -0.643 61.597 62.300 -0.100 0.000 0.863 47 V CB 1.623 33.423 31.823 -0.039 0.000 0.999 47 V HN 0.403 nan 8.190 nan 0.000 0.423 48 Y N 1.568 121.884 120.300 0.026 0.000 2.468 48 Y HA 0.750 5.300 4.550 0.000 0.000 0.342 48 Y C 0.551 176.459 175.900 0.013 0.000 1.021 48 Y CA -0.680 57.431 58.100 0.019 0.000 1.079 48 Y CB 2.527 40.998 38.460 0.019 0.000 1.226 48 Y HN 0.524 nan 8.280 nan 0.000 0.460 49 T N 1.523 116.175 114.554 0.164 0.000 2.881 49 T HA 0.740 5.090 4.350 0.000 0.000 0.290 49 T C -0.138 174.615 174.700 0.088 0.000 1.000 49 T CA -0.712 61.444 62.100 0.093 0.000 0.978 49 T CB 1.603 70.499 68.868 0.047 0.000 0.997 49 T HN 0.983 nan 8.240 nan 0.000 0.443 50 G N 2.032 110.874 108.800 0.071 0.000 2.753 50 G HA2 0.660 4.620 3.960 0.000 0.000 0.303 50 G HA3 0.660 4.620 3.960 0.000 0.000 0.303 50 G C -1.791 173.145 174.900 0.059 0.000 1.242 50 G CA -0.693 44.445 45.100 0.063 0.000 0.810 50 G HN 0.488 nan 8.290 nan 0.000 0.515 51 K N -0.749 119.690 120.400 0.065 0.000 2.340 51 K HA 0.629 4.949 4.320 0.000 0.000 0.244 51 K C -2.067 174.615 176.600 0.137 0.000 0.973 51 K CA -0.704 55.626 56.287 0.072 0.000 0.828 51 K CB 2.726 35.246 32.500 0.032 0.000 1.226 51 K HN 0.591 nan 8.250 nan 0.000 0.437 52 Y N 0.801 121.086 120.300 -0.024 0.000 2.376 52 Y HA 0.084 4.634 4.550 0.000 0.000 0.321 52 Y C -0.809 175.071 175.900 -0.034 0.000 1.189 52 Y CA -0.518 57.563 58.100 -0.032 0.000 1.069 52 Y CB 1.095 39.532 38.460 -0.038 0.000 1.292 52 Y HN 0.777 nan 8.280 nan 0.000 0.430 53 N N 3.936 122.456 118.700 -0.299 0.000 2.727 53 N HA -0.183 4.557 4.740 0.000 0.000 0.249 53 N C 0.735 176.218 175.510 -0.045 0.000 1.048 53 N CA 2.020 54.973 53.050 -0.161 0.000 0.714 53 N CB -1.056 37.408 38.487 -0.039 0.000 0.959 53 N HN 1.486 nan 8.380 nan 0.000 0.544 54 G N -1.552 107.219 108.800 -0.047 0.000 2.179 54 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 54 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 54 G C -0.137 174.765 174.900 0.003 0.000 1.010 54 G CA 0.841 45.928 45.100 -0.022 0.000 0.736 54 G HN 0.615 nan 8.290 nan 0.000 0.513 55 E N -0.611 119.605 120.200 0.027 0.000 2.340 55 E HA 0.664 5.014 4.350 0.000 0.000 0.273 55 E C -0.082 176.542 176.600 0.040 0.000 0.891 55 E CA -0.367 56.052 56.400 0.031 0.000 0.757 55 E CB 1.224 30.948 29.700 0.039 0.000 1.231 55 E HN 0.061 nan 8.360 nan 0.000 0.439 56 T N 1.812 116.378 114.554 0.020 0.000 2.817 56 T HA 0.535 4.885 4.350 0.000 0.000 0.293 56 T C -0.498 174.207 174.700 0.009 0.000 0.964 56 T CA -0.433 61.678 62.100 0.018 0.000 1.085 56 T CB 0.328 69.198 68.868 0.004 0.000 0.921 56 T HN 0.369 nan 8.240 nan 0.000 0.502 57 V N 0.467 120.392 119.914 0.017 0.000 3.049 57 V HA 0.892 5.012 4.120 0.000 0.000 0.309 57 V C -0.562 175.537 176.094 0.009 0.000 1.148 57 V CA -0.846 61.451 62.300 -0.005 0.000 0.990 57 V CB 2.390 34.201 31.823 -0.019 0.000 1.039 57 V HN 0.735 nan 8.190 nan 0.000 0.430 58 S N 2.822 118.522 115.700 -0.000 0.000 2.532 58 S HA 0.812 5.282 4.470 0.000 0.000 0.301 58 S C -0.619 174.013 174.600 0.052 0.000 1.083 58 S CA -0.591 57.630 58.200 0.035 0.000 1.025 58 S CB 1.498 64.711 63.200 0.020 0.000 1.056 58 S HN 0.742 nan 8.310 nan 0.000 0.494 59 I N 2.217 122.850 120.570 0.106 0.000 2.410 59 I HA 0.607 4.777 4.170 0.000 0.000 0.286 59 I C -0.200 176.013 176.117 0.161 0.000 1.009 59 I CA -0.513 60.861 61.300 0.123 0.000 1.111 59 I CB 1.464 39.536 38.000 0.120 0.000 1.262 59 I HN 0.658 nan 8.210 nan 0.000 0.443 60 A N 4.191 127.091 122.820 0.133 0.000 2.374 60 A HA 0.799 5.119 4.320 0.000 0.000 0.317 60 A C -0.338 177.315 177.584 0.116 0.000 1.094 60 A CA -0.519 51.592 52.037 0.123 0.000 0.765 60 A CB 1.442 20.502 19.000 0.099 0.000 1.268 60 A HN 0.565 nan 8.150 nan 0.000 0.438 61 T N 1.462 116.096 114.554 0.133 0.000 2.817 61 T HA 0.422 4.772 4.350 0.000 0.000 0.293 61 T C 0.546 175.391 174.700 0.242 0.000 0.964 61 T CA 0.325 62.496 62.100 0.119 0.000 1.085 61 T CB 0.366 69.325 68.868 0.151 0.000 0.921 61 T HN 0.840 nan 8.240 nan 0.000 0.502 62 H N 0.298 119.478 119.070 0.184 0.000 2.893 62 H HA 0.549 5.105 4.556 0.000 0.000 0.270 62 H C 1.014 176.493 175.328 0.252 0.000 1.095 62 H CA -0.231 55.906 56.048 0.149 0.000 1.186 62 H CB -0.258 29.495 29.762 -0.015 0.000 1.562 62 H HN 0.925 nan 8.280 nan 0.000 0.536 63 G N 0.879 109.833 108.800 0.257 0.000 2.601 63 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 63 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 63 G C -0.503 174.507 174.900 0.183 0.000 1.294 63 G CA -0.037 45.167 45.100 0.173 0.000 0.912 63 G HN 0.415 nan 8.290 nan 0.000 0.574 64 I N 1.708 122.339 120.570 0.101 0.000 2.406 64 I HA 0.628 4.798 4.170 0.000 0.000 0.290 64 I C 0.722 176.861 176.117 0.036 0.000 0.999 64 I CA 0.265 61.599 61.300 0.057 0.000 1.124 64 I CB 1.256 39.239 38.000 -0.027 0.000 1.289 64 I HN 2.117 nan 8.210 nan 0.000 0.441 65 G N 3.492 112.298 108.800 0.008 0.000 2.650 65 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 65 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 65 G C 0.501 175.361 174.900 -0.067 0.000 1.205 65 G CA -0.444 44.640 45.100 -0.027 0.000 0.781 65 G HN 0.960 nan 8.290 nan 0.000 0.648 66 G N 0.658 109.406 108.800 -0.086 0.000 2.476 66 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 66 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 66 G C 0.155 174.978 174.900 -0.128 0.000 1.164 66 G CA 2.172 47.188 45.100 -0.140 0.000 0.768 66 G HN 0.703 nan 8.290 nan 0.000 0.560 67 P HA -0.081 nan 4.420 nan 0.000 0.216 67 P C 2.283 179.539 177.300 -0.073 0.000 1.150 67 P CA 1.796 64.856 63.100 -0.067 0.000 0.837 67 P CB -0.058 31.620 31.700 -0.036 0.000 0.786 68 S N -1.153 114.521 115.700 -0.043 0.000 2.357 68 S HA -0.106 4.364 4.470 0.000 0.000 0.221 68 S C 1.872 176.420 174.600 -0.087 0.000 1.031 68 S CA 0.728 58.922 58.200 -0.010 0.000 0.982 68 S CB -0.970 62.299 63.200 0.114 0.000 0.853 68 S HN -0.015 nan 8.310 nan 0.000 0.458 69 I N 1.143 121.640 120.570 -0.121 0.000 2.394 69 I HA -0.104 4.066 4.170 0.000 0.000 0.251 69 I C 2.349 178.317 176.117 -0.248 0.000 1.136 69 I CA 1.120 62.276 61.300 -0.240 0.000 1.425 69 I CB -0.436 37.291 38.000 -0.456 0.000 1.079 69 I HN 0.414 nan 8.210 nan 0.000 0.425 70 A N 1.077 123.784 122.820 -0.188 0.000 1.877 70 A HA -0.202 4.118 4.320 0.000 0.000 0.216 70 A C 2.213 179.730 177.584 -0.111 0.000 1.186 70 A CA 1.701 53.663 52.037 -0.125 0.000 0.620 70 A CB -0.835 18.148 19.000 -0.027 0.000 0.822 70 A HN 0.490 nan 8.150 nan 0.000 0.443 71 I N -0.454 120.019 120.570 -0.163 0.000 2.179 71 I HA -0.235 3.935 4.170 0.000 0.000 0.242 71 I C 2.394 178.343 176.117 -0.279 0.000 1.088 71 I CA 1.325 62.489 61.300 -0.227 0.000 1.357 71 I CB -0.327 37.441 38.000 -0.387 0.000 1.051 71 I HN 0.168 nan 8.210 nan 0.000 0.409 72 V N 1.056 120.749 119.914 -0.368 0.000 2.295 72 V HA -0.289 3.831 4.120 0.000 0.000 0.246 72 V C 2.376 178.277 176.094 -0.321 0.000 1.049 72 V CA 1.769 63.834 62.300 -0.392 0.000 1.024 72 V CB -0.552 31.036 31.823 -0.392 0.000 0.648 72 V HN 0.361 nan 8.190 nan 0.000 0.447 73 L N -0.491 120.499 121.223 -0.389 0.000 2.046 73 L HA -0.161 4.179 4.340 0.000 0.000 0.208 73 L C 2.751 179.332 176.870 -0.482 0.000 1.077 73 L CA 1.539 55.988 54.840 -0.652 0.000 0.747 73 L CB -0.710 40.916 42.059 -0.722 0.000 0.896 73 L HN 0.349 nan 8.230 nan 0.000 0.432 74 E N 0.234 120.354 120.200 -0.134 0.000 2.077 74 E HA -0.228 4.122 4.350 0.000 0.000 0.193 74 E C 2.047 178.652 176.600 0.009 0.000 0.989 74 E CA 1.316 57.768 56.400 0.085 0.000 0.800 74 E CB -0.078 29.707 29.700 0.142 0.000 0.746 74 E HN 0.605 nan 8.360 nan 0.000 0.452 75 E N 0.508 120.671 120.200 -0.061 0.000 2.107 75 E HA -0.068 4.282 4.350 0.000 0.000 0.191 75 E C 2.370 178.941 176.600 -0.047 0.000 0.982 75 E CA 0.353 56.730 56.400 -0.038 0.000 0.809 75 E CB -0.031 29.638 29.700 -0.051 0.000 0.756 75 E HN 0.192 nan 8.360 nan 0.000 0.459 76 L N 0.767 121.938 121.223 -0.087 0.000 2.083 76 L HA -0.165 4.175 4.340 0.000 0.000 0.209 76 L C 2.613 179.464 176.870 -0.032 0.000 1.083 76 L CA 0.958 55.777 54.840 -0.035 0.000 0.752 76 L CB -0.471 41.613 42.059 0.042 0.000 0.899 76 L HN 0.137 nan 8.230 nan 0.000 0.433 77 A N -0.159 122.612 122.820 -0.081 0.000 1.902 77 A HA -0.231 4.089 4.320 0.000 0.000 0.217 77 A C 2.278 179.888 177.584 0.044 0.000 1.181 77 A CA 1.690 53.689 52.037 -0.064 0.000 0.623 77 A CB -0.492 18.463 19.000 -0.075 0.000 0.818 77 A HN 0.354 nan 8.150 nan 0.000 0.443 78 M N -0.705 118.928 119.600 0.056 0.000 2.279 78 M HA -0.047 4.433 4.480 0.000 0.000 0.264 78 M C 1.297 177.616 176.300 0.030 0.000 1.062 78 M CA 1.076 56.411 55.300 0.060 0.000 1.099 78 M CB -0.282 32.350 32.600 0.054 0.000 1.394 78 M HN 0.324 nan 8.290 nan 0.000 0.426 79 L N -1.202 120.026 121.223 0.009 0.000 2.592 79 L HA 0.220 4.560 4.340 0.000 0.000 0.227 79 L C 1.322 178.183 176.870 -0.014 0.000 1.127 79 L CA 0.273 55.111 54.840 -0.003 0.000 0.884 79 L CB -0.012 42.041 42.059 -0.010 0.000 1.065 79 L HN 0.571 nan 8.230 nan 0.000 0.457 80 G N -0.432 108.357 108.800 -0.017 0.000 2.229 80 G HA2 -0.171 3.789 3.960 0.000 0.000 0.189 80 G HA3 -0.171 3.789 3.960 0.000 0.000 0.189 80 G C 0.358 175.203 174.900 -0.091 0.000 1.000 80 G CA -0.201 44.878 45.100 -0.035 0.000 0.663 80 G HN 0.363 nan 8.290 nan 0.000 0.493 81 A N 0.570 123.304 122.820 -0.143 0.000 2.425 81 A HA 0.637 4.957 4.320 0.000 0.000 0.249 81 A C 0.871 178.184 177.584 -0.451 0.000 1.084 81 A CA 1.034 52.870 52.037 -0.335 0.000 0.781 81 A CB 0.228 19.012 19.000 -0.359 0.000 1.019 81 A HN 1.250 nan 8.150 nan 0.000 0.490 82 N N -0.393 117.965 118.700 -0.570 0.000 2.011 82 N HA 0.158 4.898 4.740 0.000 0.000 0.228 82 N C -1.032 174.251 175.510 -0.378 0.000 1.378 82 N CA 0.092 52.932 53.050 -0.349 0.000 0.852 82 N CB 0.565 39.030 38.487 -0.037 0.000 1.111 82 N HN 0.259 nan 8.380 nan 0.000 0.497 83 V N 1.541 121.055 119.914 -0.666 0.000 2.483 83 V HA 0.559 4.679 4.120 0.000 0.000 0.297 83 V C -1.549 174.175 176.094 -0.616 0.000 1.027 83 V CA -0.571 61.488 62.300 -0.401 0.000 0.855 83 V CB 0.999 32.701 31.823 -0.202 0.000 0.995 83 V HN 0.071 nan 8.190 nan 0.000 0.424 84 F N 4.966 124.917 119.950 0.003 0.000 2.529 84 F HA 0.669 5.196 4.527 0.000 0.000 0.320 84 F C -0.088 175.743 175.800 0.051 0.000 1.118 84 F CA -0.648 57.351 58.000 -0.001 0.000 0.915 84 F CB 1.878 40.859 39.000 -0.031 0.000 1.161 84 F HN 0.213 nan 8.300 nan 0.000 0.445 85 I N 3.403 124.106 120.570 0.222 0.000 2.411 85 I HA 0.369 4.539 4.170 0.000 0.000 0.284 85 I C -0.283 175.956 176.117 0.204 0.000 1.012 85 I CA -0.708 60.702 61.300 0.183 0.000 1.119 85 I CB 1.824 39.884 38.000 0.101 0.000 1.261 85 I HN 0.589 nan 8.210 nan 0.000 0.448 86 R N 5.540 126.169 120.500 0.214 0.000 2.340 86 R HA 0.237 4.577 4.340 0.000 0.000 0.300 86 R C -1.641 174.832 176.300 0.288 0.000 1.069 86 R CA -0.187 56.048 56.100 0.225 0.000 0.984 86 R CB 0.804 31.186 30.300 0.138 0.000 1.003 86 R HN 0.507 nan 8.270 nan 0.000 0.459 87 Y N 4.072 124.447 120.300 0.125 0.000 2.426 87 Y HA 0.509 5.059 4.550 0.000 0.000 0.325 87 Y C -0.514 175.448 175.900 0.104 0.000 0.989 87 Y CA -0.629 57.541 58.100 0.116 0.000 1.284 87 Y CB 1.195 39.716 38.460 0.103 0.000 1.104 87 Y HN 0.803 nan 8.280 nan 0.000 0.481 88 G N 1.982 110.740 108.800 -0.070 0.000 3.222 88 G HA2 0.589 4.549 3.960 0.000 0.000 0.263 88 G HA3 0.589 4.549 3.960 0.000 0.000 0.263 88 G C -0.930 173.868 174.900 -0.170 0.000 1.312 88 G CA -0.644 44.382 45.100 -0.124 0.000 0.934 88 G HN 0.542 nan 8.290 nan 0.000 0.577 89 T N -3.079 111.415 114.554 -0.101 0.000 2.932 89 T HA 0.734 5.084 4.350 0.000 0.000 0.289 89 T C -0.423 174.260 174.700 -0.028 0.000 1.039 89 T CA -0.569 61.485 62.100 -0.077 0.000 1.024 89 T CB 2.033 70.855 68.868 -0.077 0.000 1.090 89 T HN 0.873 nan 8.240 nan 0.000 0.496 90 T N -0.573 113.974 114.554 -0.011 0.000 2.802 90 T HA 0.656 5.006 4.350 0.000 0.000 0.311 90 T C -0.799 173.908 174.700 0.013 0.000 1.405 90 T CA -0.390 61.716 62.100 0.010 0.000 1.016 90 T CB 1.343 70.222 68.868 0.018 0.000 1.352 90 T HN 1.188 nan 8.240 nan 0.000 0.498 91 G N 1.349 110.163 108.800 0.024 0.000 2.370 91 G HA2 0.651 4.611 3.960 0.000 0.000 0.317 91 G HA3 0.651 4.611 3.960 0.000 0.000 0.317 91 G C 0.032 174.940 174.900 0.014 0.000 1.162 91 G CA -0.149 44.961 45.100 0.016 0.000 0.922 91 G HN 0.988 nan 8.290 nan 0.000 0.454 92 A N 2.232 125.040 122.820 -0.021 0.000 2.462 92 A HA 0.466 4.786 4.320 0.000 0.000 0.243 92 A C 0.961 178.521 177.584 -0.040 0.000 1.076 92 A CA -0.244 51.757 52.037 -0.060 0.000 0.773 92 A CB 0.393 19.316 19.000 -0.130 0.000 1.010 92 A HN 0.743 nan 8.150 nan 0.000 0.493 93 L N 2.102 123.295 121.223 -0.050 0.000 2.693 93 L HA 0.176 4.516 4.340 0.000 0.000 0.235 93 L C -0.148 176.669 176.870 -0.090 0.000 1.127 93 L CA 0.043 54.876 54.840 -0.011 0.000 0.914 93 L CB 0.065 42.153 42.059 0.049 0.000 1.193 93 L HN 0.638 nan 8.230 nan 0.000 0.502 94 V N -5.317 114.460 119.914 -0.228 0.000 2.735 94 V HA 0.461 4.581 4.120 0.000 0.000 0.310 94 V C -2.173 173.660 176.094 -0.436 0.000 1.061 94 V CA -1.756 60.322 62.300 -0.370 0.000 0.913 94 V CB 1.662 33.086 31.823 -0.665 0.000 1.005 94 V HN -0.169 nan 8.190 nan 0.000 0.428 95 P HA -0.146 nan 4.420 nan 0.000 0.216 95 P C 1.380 178.592 177.300 -0.146 0.000 1.153 95 P CA 2.025 65.035 63.100 -0.151 0.000 0.858 95 P CB -0.211 31.475 31.700 -0.023 0.000 0.789 96 Y N -1.553 118.707 120.300 -0.068 0.000 2.574 96 Y HA 0.122 4.673 4.550 0.000 0.000 0.294 96 Y C 0.809 176.633 175.900 -0.128 0.000 1.142 96 Y CA -0.488 57.572 58.100 -0.066 0.000 1.314 96 Y CB -1.556 36.881 38.460 -0.039 0.000 0.991 96 Y HN -0.131 nan 8.280 nan 0.000 0.555 97 I N 2.911 123.242 120.570 -0.398 0.000 2.371 97 I HA 0.096 4.266 4.170 0.000 0.000 0.290 97 I C -0.283 175.766 176.117 -0.113 0.000 1.028 97 I CA -0.265 60.824 61.300 -0.352 0.000 1.345 97 I CB 0.495 38.152 38.000 -0.572 0.000 1.407 97 I HN 0.210 nan 8.210 nan 0.000 0.501 98 N N 6.485 125.198 118.700 0.021 0.000 2.489 98 N HA 0.457 5.197 4.740 0.000 0.000 0.284 98 N C -0.415 175.098 175.510 0.005 0.000 1.158 98 N CA -0.683 52.382 53.050 0.024 0.000 0.965 98 N CB 1.729 40.255 38.487 0.065 0.000 1.195 98 N HN 0.379 nan 8.380 nan 0.000 0.506 99 L N 0.490 121.708 121.223 -0.009 0.000 2.514 99 L HA 0.067 4.407 4.340 0.000 0.000 0.280 99 L C 1.668 178.513 176.870 -0.042 0.000 1.223 99 L CA 0.454 55.278 54.840 -0.026 0.000 0.864 99 L CB -0.057 41.992 42.059 -0.017 0.000 1.118 99 L HN 0.909 nan 8.230 nan 0.000 0.494 100 G N 1.330 110.077 108.800 -0.087 0.000 2.225 100 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 100 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 100 G C 0.284 174.984 174.900 -0.333 0.000 0.988 100 G CA 0.047 45.057 45.100 -0.151 0.000 0.625 100 G HN 0.654 nan 8.290 nan 0.000 0.527 101 E N -0.721 119.348 120.200 -0.218 0.000 2.351 101 E HA 0.593 4.943 4.350 0.000 0.000 0.255 101 E C -0.472 175.942 176.600 -0.309 0.000 1.188 101 E CA -0.519 55.760 56.400 -0.202 0.000 0.940 101 E CB 0.537 30.326 29.700 0.149 0.000 1.094 101 E HN 0.388 nan 8.360 nan 0.000 0.474 102 Y N -0.427 120.045 120.300 0.286 0.000 2.509 102 Y HA 0.507 5.057 4.550 0.000 0.000 0.341 102 Y C -0.035 176.013 175.900 0.247 0.000 1.038 102 Y CA -0.845 57.400 58.100 0.241 0.000 1.089 102 Y CB 1.178 39.773 38.460 0.226 0.000 1.241 102 Y HN 0.218 nan 8.280 nan 0.000 0.468 103 I N 3.411 124.169 120.570 0.313 0.000 2.447 103 I HA 0.354 4.524 4.170 0.000 0.000 0.287 103 I C -0.976 175.220 176.117 0.132 0.000 1.023 103 I CA -0.529 60.919 61.300 0.247 0.000 1.083 103 I CB 1.448 39.561 38.000 0.188 0.000 1.245 103 I HN 0.468 nan 8.210 nan 0.000 0.434 104 I N 7.019 127.642 120.570 0.088 0.000 2.297 104 I HA 0.205 4.375 4.170 0.000 0.000 0.291 104 I C -0.057 176.105 176.117 0.074 0.000 1.033 104 I CA -0.696 60.591 61.300 -0.021 0.000 1.253 104 I CB 1.298 39.201 38.000 -0.162 0.000 1.396 104 I HN 0.197 nan 8.210 nan 0.000 0.476 105 V N 5.680 125.662 119.914 0.114 0.000 2.508 105 V HA 0.044 4.164 4.120 0.000 0.000 0.281 105 V C 1.299 177.460 176.094 0.112 0.000 1.041 105 V CA 0.101 62.508 62.300 0.178 0.000 1.016 105 V CB 0.960 32.972 31.823 0.315 0.000 0.984 105 V HN 0.913 nan 8.190 nan 0.000 0.478 106 T N 0.268 114.880 114.554 0.098 0.000 3.023 106 T HA 0.526 4.876 4.350 0.000 0.000 0.253 106 T C 0.591 175.295 174.700 0.006 0.000 1.038 106 T CA 0.363 62.477 62.100 0.024 0.000 0.962 106 T CB 0.466 69.371 68.868 0.062 0.000 1.018 106 T HN 1.195 nan 8.240 nan 0.000 0.521 107 G N -0.075 108.799 108.800 0.122 0.000 2.338 107 G HA2 0.582 4.542 3.960 0.000 0.000 0.295 107 G HA3 0.582 4.542 3.960 0.000 0.000 0.295 107 G C -2.056 173.055 174.900 0.352 0.000 1.461 107 G CA -0.399 44.814 45.100 0.188 0.000 0.817 107 G HN 0.652 nan 8.290 nan 0.000 0.556 108 A N 0.133 123.185 122.820 0.386 0.000 2.398 108 A HA 0.870 5.190 4.320 0.000 0.000 0.301 108 A C 0.001 177.774 177.584 0.315 0.000 1.041 108 A CA -0.316 51.909 52.037 0.314 0.000 0.711 108 A CB 1.645 20.795 19.000 0.250 0.000 1.240 108 A HN 1.263 nan 8.150 nan 0.000 0.420 109 S N 0.800 116.662 115.700 0.270 0.000 2.616 109 S HA 0.803 5.273 4.470 0.000 0.000 0.277 109 S C -0.791 174.013 174.600 0.341 0.000 1.234 109 S CA -0.115 58.240 58.200 0.260 0.000 1.028 109 S CB 0.647 64.006 63.200 0.265 0.000 0.988 109 S HN 1.035 nan 8.310 nan 0.000 0.522 110 Y N -0.889 119.473 120.300 0.103 0.000 2.641 110 Y HA 0.523 5.073 4.550 0.000 0.000 0.333 110 Y C -1.242 174.704 175.900 0.078 0.000 1.174 110 Y CA -1.353 56.785 58.100 0.063 0.000 1.057 110 Y CB 0.518 38.849 38.460 -0.215 0.000 1.322 110 Y HN 0.392 nan 8.280 nan 0.000 0.457 111 N N 2.157 120.993 118.700 0.227 0.000 2.455 111 N HA 0.179 4.919 4.740 0.000 0.000 0.280 111 N C -1.018 174.576 175.510 0.139 0.000 1.055 111 N CA -0.510 52.626 53.050 0.143 0.000 0.961 111 N CB 1.499 40.144 38.487 0.262 0.000 1.121 111 N HN 0.740 nan 8.380 nan 0.000 0.476 112 Q N 0.457 120.276 119.800 0.032 0.000 2.269 112 Q HA 0.267 4.607 4.340 0.000 0.000 0.300 112 Q C 0.422 176.570 176.000 0.248 0.000 1.070 112 Q CA 0.424 56.313 55.803 0.144 0.000 0.957 112 Q CB 0.508 29.293 28.738 0.078 0.000 1.131 112 Q HN 0.694 nan 8.270 nan 0.000 0.377 113 G N 0.514 109.566 108.800 0.419 0.000 2.727 113 G HA2 0.454 4.414 3.960 0.000 0.000 0.289 113 G HA3 0.454 4.414 3.960 0.000 0.000 0.289 113 G C 0.547 175.668 174.900 0.368 0.000 1.418 113 G CA -0.310 45.010 45.100 0.367 0.000 0.818 113 G HN 0.637 nan 8.290 nan 0.000 0.486 114 G N -0.245 108.704 108.800 0.248 0.000 2.529 114 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 114 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 114 G C 1.792 176.803 174.900 0.186 0.000 1.177 114 G CA 1.390 46.622 45.100 0.219 0.000 0.773 114 G HN 0.700 nan 8.290 nan 0.000 0.573 115 L N -0.792 120.480 121.223 0.082 0.000 2.013 115 L HA -0.085 4.255 4.340 0.000 0.000 0.212 115 L C 2.778 179.613 176.870 -0.058 0.000 1.073 115 L CA 1.837 56.628 54.840 -0.081 0.000 0.753 115 L CB -0.270 41.624 42.059 -0.275 0.000 0.890 115 L HN 0.258 nan 8.230 nan 0.000 0.432 116 F N -1.619 118.430 119.950 0.166 0.000 2.186 116 F HA -0.238 4.289 4.527 0.000 0.000 0.299 116 F C 2.364 178.297 175.800 0.221 0.000 1.090 116 F CA 1.598 59.702 58.000 0.173 0.000 1.307 116 F CB -0.909 38.191 39.000 0.166 0.000 1.019 116 F HN 0.139 nan 8.300 nan 0.000 0.489 117 Y N 1.331 121.789 120.300 0.263 0.000 2.181 117 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 117 Y C 2.323 178.276 175.900 0.089 0.000 1.146 117 Y CA 1.599 59.797 58.100 0.163 0.000 1.164 117 Y CB -0.792 37.745 38.460 0.128 0.000 0.982 117 Y HN 0.121 nan 8.280 nan 0.000 0.515 118 Q N -1.647 118.119 119.800 -0.056 0.000 2.119 118 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 118 Q C 1.848 177.701 176.000 -0.245 0.000 0.972 118 Q CA 1.801 57.452 55.803 -0.255 0.000 0.847 118 Q CB -0.275 28.320 28.738 -0.239 0.000 0.903 118 Q HN 0.549 nan 8.270 nan 0.000 0.433 119 Y N -0.124 120.111 120.300 -0.108 0.000 2.269 119 Y HA -0.025 4.525 4.550 0.000 0.000 0.294 119 Y C 1.857 177.717 175.900 -0.067 0.000 1.120 119 Y CA 0.738 58.779 58.100 -0.098 0.000 1.159 119 Y CB 0.177 38.566 38.460 -0.117 0.000 1.024 119 Y HN 0.008 nan 8.280 nan 0.000 0.532 120 L N -1.062 120.254 121.223 0.154 0.000 2.341 120 L HA 0.015 4.355 4.340 0.000 0.000 0.214 120 L C 0.893 177.790 176.870 0.045 0.000 1.115 120 L CA 0.679 55.589 54.840 0.116 0.000 0.820 120 L CB -0.169 42.003 42.059 0.187 0.000 0.944 120 L HN 0.147 nan 8.230 nan 0.000 0.452 121 R N -0.293 120.170 120.500 -0.063 0.000 3.840 121 R HA -0.173 4.168 4.340 0.000 0.000 0.464 121 R C -0.383 175.907 176.300 -0.017 0.000 0.986 121 R CA 1.182 57.180 56.100 -0.169 0.000 1.305 121 R CB -1.760 28.488 30.300 -0.087 0.000 1.950 121 R HN 0.656 nan 8.270 nan 0.000 0.526 122 D N -2.127 118.383 120.400 0.183 0.000 2.851 122 D HA 0.095 4.735 4.640 0.000 0.000 0.339 122 D C -0.656 175.852 176.300 0.346 0.000 1.347 122 D CA -0.880 53.319 54.000 0.332 0.000 0.888 122 D CB -0.192 40.719 40.800 0.185 0.000 1.431 122 D HN -0.120 nan 8.370 nan 0.000 0.509 123 N N -0.490 118.348 118.700 0.230 0.000 2.295 123 N HA 0.376 5.116 4.740 0.000 0.000 0.221 123 N C -0.049 175.540 175.510 0.131 0.000 1.129 123 N CA -0.086 53.070 53.050 0.177 0.000 0.836 123 N CB 0.581 39.123 38.487 0.090 0.000 1.040 123 N HN 0.558 nan 8.380 nan 0.000 0.494 124 A N 0.244 123.145 122.820 0.135 0.000 2.498 124 A HA 0.096 4.416 4.320 0.000 0.000 0.239 124 A C 0.496 178.150 177.584 0.116 0.000 1.068 124 A CA -0.050 52.048 52.037 0.102 0.000 0.766 124 A CB 0.216 19.274 19.000 0.096 0.000 1.003 124 A HN 0.421 nan 8.150 nan 0.000 0.497 125 C N 3.879 123.220 119.300 0.069 0.000 2.262 125 C HA 0.347 4.807 4.460 0.000 0.000 0.413 125 C C 0.637 175.694 174.990 0.112 0.000 1.019 125 C CA -0.648 58.406 59.018 0.059 0.000 1.320 125 C CB -2.054 25.663 27.740 -0.039 0.000 1.657 125 C HN 0.563 nan 8.230 nan 0.000 0.510 126 V N 3.631 123.654 119.914 0.181 0.000 2.572 126 V HA 0.223 4.343 4.120 0.000 0.000 0.291 126 V C 1.047 177.247 176.094 0.175 0.000 1.039 126 V CA -0.089 62.303 62.300 0.154 0.000 1.055 126 V CB 0.632 32.547 31.823 0.153 0.000 0.969 126 V HN 0.881 nan 8.190 nan 0.000 0.482 127 A N 4.310 127.203 122.820 0.122 0.000 2.537 127 A HA 0.203 4.523 4.320 0.000 0.000 0.260 127 A C 0.794 178.467 177.584 0.149 0.000 1.082 127 A CA 0.428 52.538 52.037 0.121 0.000 0.765 127 A CB -0.040 19.003 19.000 0.072 0.000 1.019 127 A HN 0.839 nan 8.150 nan 0.000 0.507 128 S N 2.890 118.718 115.700 0.214 0.000 2.835 128 S HA 0.486 4.956 4.470 0.000 0.000 0.286 128 S C 0.298 175.046 174.600 0.247 0.000 1.194 128 S CA 0.057 58.419 58.200 0.269 0.000 1.031 128 S CB -0.684 62.711 63.200 0.324 0.000 1.216 128 S HN 1.062 nan 8.310 nan 0.000 0.502 129 T N 2.482 117.065 114.554 0.048 0.000 2.907 129 T HA 0.720 5.070 4.350 0.000 0.000 0.292 129 T C -3.069 171.287 174.700 -0.574 0.000 1.043 129 T CA -2.054 59.895 62.100 -0.253 0.000 1.003 129 T CB 1.890 70.698 68.868 -0.100 0.000 1.084 129 T HN 0.294 nan 8.240 nan 0.000 0.483 130 P HA 0.297 nan 4.420 nan 0.000 0.279 130 P C -0.738 176.436 177.300 -0.210 0.000 1.276 130 P CA -0.318 62.355 63.100 -0.711 0.000 0.801 130 P CB 0.487 31.749 31.700 -0.730 0.000 1.127 131 D N -0.713 119.649 120.400 -0.065 0.000 2.425 131 D HA -0.009 4.631 4.640 0.000 0.000 0.247 131 D C 0.978 177.304 176.300 0.044 0.000 1.147 131 D CA -0.107 53.910 54.000 0.029 0.000 0.879 131 D CB -0.044 40.792 40.800 0.059 0.000 1.179 131 D HN 0.233 nan 8.370 nan 0.000 0.456 132 F N 3.213 123.134 119.950 -0.048 0.000 2.075 132 F HA -0.142 4.385 4.527 0.000 0.000 0.297 132 F C 1.881 177.667 175.800 -0.025 0.000 1.113 132 F CA 1.533 59.509 58.000 -0.040 0.000 1.218 132 F CB 0.064 39.047 39.000 -0.028 0.000 0.984 132 F HN 0.529 nan 8.300 nan 0.000 0.472 133 E N 0.144 120.368 120.200 0.040 0.000 2.058 133 E HA -0.269 4.081 4.350 0.000 0.000 0.194 133 E C 2.045 178.574 176.600 -0.118 0.000 0.997 133 E CA 1.554 57.915 56.400 -0.065 0.000 0.801 133 E CB -0.480 29.255 29.700 0.059 0.000 0.746 133 E HN 0.365 nan 8.360 nan 0.000 0.450 134 L N 0.890 122.078 121.223 -0.057 0.000 2.046 134 L HA -0.161 4.179 4.340 0.000 0.000 0.208 134 L C 2.194 179.012 176.870 -0.088 0.000 1.077 134 L CA 1.891 56.702 54.840 -0.049 0.000 0.747 134 L CB -0.633 41.425 42.059 -0.002 0.000 0.896 134 L HN 0.068 nan 8.230 nan 0.000 0.432 135 T N -0.344 114.133 114.554 -0.127 0.000 2.821 135 T HA -0.115 4.235 4.350 0.000 0.000 0.267 135 T C 1.721 176.300 174.700 -0.202 0.000 1.046 135 T CA 1.337 63.347 62.100 -0.149 0.000 1.139 135 T CB -0.303 68.471 68.868 -0.157 0.000 0.871 135 T HN 0.340 nan 8.240 nan 0.000 0.454 136 N N 1.109 119.634 118.700 -0.292 0.000 2.188 136 N HA -0.005 4.735 4.740 0.000 0.000 0.184 136 N C 1.821 177.231 175.510 -0.167 0.000 1.018 136 N CA 0.880 53.763 53.050 -0.278 0.000 0.858 136 N CB -0.096 38.152 38.487 -0.398 0.000 0.989 136 N HN 0.440 nan 8.380 nan 0.000 0.426 137 K N 0.591 120.912 120.400 -0.132 0.000 2.097 137 K HA 0.005 4.325 4.320 0.000 0.000 0.205 137 K C 2.063 178.624 176.600 -0.064 0.000 1.050 137 K CA 0.522 56.761 56.287 -0.080 0.000 0.938 137 K CB -0.078 32.388 32.500 -0.058 0.000 0.718 137 K HN 0.136 nan 8.250 nan 0.000 0.442 138 L N 0.553 121.732 121.223 -0.073 0.000 2.017 138 L HA -0.207 4.133 4.340 0.000 0.000 0.208 138 L C 2.329 179.148 176.870 -0.085 0.000 1.073 138 L CA 0.972 55.792 54.840 -0.034 0.000 0.745 138 L CB -0.414 41.590 42.059 -0.092 0.000 0.894 138 L HN -0.005 nan 8.230 nan 0.000 0.432 139 V N -0.456 119.332 119.914 -0.211 0.000 2.287 139 V HA -0.338 3.782 4.120 0.000 0.000 0.248 139 V C 2.549 178.540 176.094 -0.172 0.000 1.053 139 V CA 2.466 64.569 62.300 -0.329 0.000 1.027 139 V CB -0.778 30.928 31.823 -0.195 0.000 0.646 139 V HN 0.507 nan 8.190 nan 0.000 0.447 140 T N -0.388 114.117 114.554 -0.083 0.000 2.684 140 T HA -0.196 4.154 4.350 0.000 0.000 0.267 140 T C 2.123 176.808 174.700 -0.025 0.000 1.036 140 T CA 1.929 64.008 62.100 -0.035 0.000 1.148 140 T CB -0.294 68.553 68.868 -0.035 0.000 0.863 140 T HN 0.503 nan 8.240 nan 0.000 0.436 141 S N 0.786 116.470 115.700 -0.027 0.000 2.368 141 S HA -0.014 4.456 4.470 0.000 0.000 0.225 141 S C 1.686 176.210 174.600 -0.126 0.000 1.030 141 S CA 0.981 59.141 58.200 -0.067 0.000 0.999 141 S CB -0.453 62.700 63.200 -0.078 0.000 0.844 141 S HN 0.393 nan 8.310 nan 0.000 0.459 142 F N 1.966 121.775 119.950 -0.235 0.000 2.206 142 F HA -0.016 4.511 4.527 0.000 0.000 0.298 142 F C 2.702 178.471 175.800 -0.052 0.000 1.090 142 F CA 0.711 58.573 58.000 -0.231 0.000 1.323 142 F CB -0.667 38.065 39.000 -0.447 0.000 1.028 142 F HN 0.090 nan 8.300 nan 0.000 0.492 143 S N -0.379 115.407 115.700 0.143 0.000 2.368 143 S HA -0.200 4.270 4.470 0.000 0.000 0.224 143 S C 2.032 176.686 174.600 0.091 0.000 1.029 143 S CA 1.063 59.391 58.200 0.212 0.000 0.988 143 S CB -0.271 63.039 63.200 0.183 0.000 0.838 143 S HN 0.272 nan 8.310 nan 0.000 0.462 144 K N 0.940 121.355 120.400 0.025 0.000 2.147 144 K HA 0.010 4.330 4.320 0.000 0.000 0.205 144 K C 1.723 178.310 176.600 -0.023 0.000 1.049 144 K CA 0.960 57.243 56.287 -0.006 0.000 0.936 144 K CB 0.019 32.502 32.500 -0.029 0.000 0.722 144 K HN 0.142 nan 8.250 nan 0.000 0.446 145 R N 0.551 121.017 120.500 -0.057 0.000 2.356 145 R HA 0.110 4.450 4.340 0.000 0.000 0.234 145 R C -0.342 175.950 176.300 -0.014 0.000 0.929 145 R CA -0.022 56.035 56.100 -0.073 0.000 1.084 145 R CB 0.122 30.314 30.300 -0.180 0.000 1.105 145 R HN 0.238 nan 8.270 nan 0.000 0.515 146 N N 1.061 119.784 118.700 0.038 0.000 2.725 146 N HA -0.193 4.548 4.740 0.000 0.000 0.251 146 N C -0.951 174.630 175.510 0.119 0.000 1.031 146 N CA 0.980 54.076 53.050 0.076 0.000 0.720 146 N CB -1.202 37.313 38.487 0.048 0.000 0.930 146 N HN 0.280 nan 8.380 nan 0.000 0.543 147 L N -0.256 121.078 121.223 0.185 0.000 2.322 147 L HA 0.369 4.709 4.340 0.000 0.000 0.279 147 L C 0.858 177.972 176.870 0.407 0.000 1.036 147 L CA -0.945 54.077 54.840 0.304 0.000 0.807 147 L CB 1.197 43.401 42.059 0.240 0.000 1.226 147 L HN -0.124 nan 8.230 nan 0.000 0.433 148 K N 3.219 123.840 120.400 0.368 0.000 2.316 148 K HA 0.297 4.617 4.320 0.000 0.000 0.289 148 K C -1.189 175.586 176.600 0.291 0.000 1.070 148 K CA 0.044 56.433 56.287 0.169 0.000 0.928 148 K CB 0.045 32.608 32.500 0.106 0.000 1.039 148 K HN 0.383 nan 8.250 nan 0.000 0.480 149 Y N 1.647 121.957 120.300 0.017 0.000 2.609 149 Y HA 0.642 5.192 4.550 0.000 0.000 0.342 149 Y C -1.453 174.292 175.900 -0.258 0.000 1.058 149 Y CA -1.437 56.682 58.100 0.032 0.000 1.055 149 Y CB 0.985 39.467 38.460 0.037 0.000 1.292 149 Y HN 0.363 nan 8.280 nan 0.000 0.476 150 Y N 0.387 120.837 120.300 0.250 0.000 2.499 150 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 150 Y C -0.848 175.195 175.900 0.238 0.000 0.987 150 Y CA -1.444 56.762 58.100 0.177 0.000 1.044 150 Y CB 2.411 40.976 38.460 0.176 0.000 1.245 150 Y HN 0.558 nan 8.280 nan 0.000 0.461 151 V N 2.057 122.173 119.914 0.337 0.000 2.459 151 V HA 0.956 5.076 4.120 0.000 0.000 0.295 151 V C 0.121 176.338 176.094 0.204 0.000 1.029 151 V CA -0.224 62.220 62.300 0.239 0.000 0.874 151 V CB 1.041 32.980 31.823 0.194 0.000 0.985 151 V HN 0.985 nan 8.190 nan 0.000 0.438 152 G N 3.537 112.439 108.800 0.170 0.000 2.322 152 G HA2 0.260 4.220 3.960 0.000 0.000 0.295 152 G HA3 0.260 4.220 3.960 0.000 0.000 0.295 152 G C -1.690 173.298 174.900 0.146 0.000 1.369 152 G CA -0.914 44.278 45.100 0.153 0.000 0.821 152 G HN 0.479 nan 8.290 nan 0.000 0.536 153 N N -0.653 118.132 118.700 0.141 0.000 2.483 153 N HA 0.623 5.363 4.740 0.000 0.000 0.269 153 N C 0.253 175.855 175.510 0.153 0.000 1.209 153 N CA -0.045 53.099 53.050 0.157 0.000 0.969 153 N CB 1.816 40.394 38.487 0.152 0.000 1.173 153 N HN 1.112 nan 8.380 nan 0.000 0.475 154 V N -1.907 118.105 119.914 0.164 0.000 3.040 154 V HA 0.635 4.755 4.120 0.000 0.000 0.312 154 V C -0.871 175.302 176.094 0.133 0.000 1.115 154 V CA -1.120 61.257 62.300 0.128 0.000 0.998 154 V CB 1.791 33.667 31.823 0.088 0.000 1.042 154 V HN 0.447 nan 8.190 nan 0.000 0.433 155 F N 2.408 122.284 119.950 -0.123 0.000 2.410 155 F HA 0.745 5.272 4.527 0.000 0.000 0.349 155 F C 0.326 175.974 175.800 -0.253 0.000 1.117 155 F CA -0.706 57.093 58.000 -0.334 0.000 1.104 155 F CB 1.341 39.848 39.000 -0.822 0.000 1.122 155 F HN 0.587 nan 8.300 nan 0.000 0.483 156 S N 4.854 120.203 115.700 -0.585 0.000 2.415 156 S HA 0.236 4.706 4.470 0.000 0.000 0.313 156 S C -0.027 173.989 174.600 -0.973 0.000 1.067 156 S CA -0.447 57.397 58.200 -0.593 0.000 1.099 156 S CB 0.384 63.451 63.200 -0.221 0.000 0.991 156 S HN 0.735 nan 8.310 nan 0.000 0.491 157 S N 1.689 116.688 115.700 -1.169 0.000 2.601 157 S HA 0.218 4.689 4.470 0.000 0.000 0.271 157 S C 0.418 174.865 174.600 -0.255 0.000 1.305 157 S CA -0.543 57.157 58.200 -0.834 0.000 1.022 157 S CB 0.535 63.403 63.200 -0.554 0.000 0.940 157 S HN 0.623 nan 8.310 nan 0.000 0.525 158 D N 1.694 122.062 120.400 -0.054 0.000 2.423 158 D HA 0.245 4.885 4.640 0.000 0.000 0.208 158 D C -0.046 176.294 176.300 0.066 0.000 1.068 158 D CA 0.299 54.317 54.000 0.031 0.000 0.860 158 D CB 0.586 41.446 40.800 0.100 0.000 0.992 158 D HN 0.496 nan 8.370 nan 0.000 0.504 159 A N 0.573 123.443 122.820 0.083 0.000 2.586 159 A HA 0.276 4.596 4.320 0.000 0.000 0.320 159 A C 0.241 177.868 177.584 0.071 0.000 1.281 159 A CA -0.639 51.464 52.037 0.110 0.000 0.775 159 A CB -0.060 19.020 19.000 0.132 0.000 1.122 159 A HN -0.015 nan 8.150 nan 0.000 0.470 160 F N 1.699 121.574 119.950 -0.125 0.000 2.120 160 F HA -0.217 4.310 4.527 0.000 0.000 0.300 160 F C 1.145 176.686 175.800 -0.432 0.000 1.095 160 F CA 2.351 60.155 58.000 -0.326 0.000 1.249 160 F CB -0.012 38.716 39.000 -0.452 0.000 0.995 160 F HN 0.690 nan 8.300 nan 0.000 0.480 161 Y N -0.245 120.116 120.300 0.102 0.000 2.457 161 Y HA 0.449 4.999 4.550 0.000 0.000 0.263 161 Y C 1.117 177.004 175.900 -0.022 0.000 1.164 161 Y CA -0.294 57.812 58.100 0.010 0.000 1.274 161 Y CB -0.590 37.931 38.460 0.102 0.000 1.097 161 Y HN 0.021 nan 8.280 nan 0.000 0.523 162 A N 1.135 124.010 122.820 0.093 0.000 2.477 162 A HA 0.104 4.424 4.320 0.000 0.000 0.246 162 A C 0.122 177.734 177.584 0.046 0.000 1.078 162 A CA -0.369 51.723 52.037 0.092 0.000 0.770 162 A CB 0.036 19.109 19.000 0.120 0.000 1.011 162 A HN 0.418 nan 8.150 nan 0.000 0.494 163 E N 1.029 121.266 120.200 0.061 0.000 2.338 163 E HA 0.327 4.677 4.350 0.000 0.000 0.272 163 E C -1.053 175.596 176.600 0.083 0.000 1.029 163 E CA -0.052 56.376 56.400 0.046 0.000 0.872 163 E CB 0.842 30.569 29.700 0.045 0.000 1.015 163 E HN 0.532 nan 8.360 nan 0.000 0.417 164 D N 2.359 122.815 120.400 0.093 0.000 2.354 164 D HA -0.019 4.622 4.640 0.000 0.000 0.230 164 D C 0.349 176.734 176.300 0.143 0.000 1.361 164 D CA -0.262 53.835 54.000 0.162 0.000 0.992 164 D CB 0.624 41.632 40.800 0.347 0.000 1.409 164 D HN 0.590 nan 8.370 nan 0.000 0.573 165 E N 1.627 121.876 120.200 0.083 0.000 2.333 165 E HA -0.132 4.218 4.350 0.000 0.000 0.198 165 E C 0.237 176.876 176.600 0.064 0.000 1.007 165 E CA 0.985 57.421 56.400 0.060 0.000 0.845 165 E CB 0.169 29.888 29.700 0.031 0.000 0.766 165 E HN 0.447 nan 8.360 nan 0.000 0.507 166 E N -0.309 119.930 120.200 0.064 0.000 2.558 166 E HA 0.100 4.450 4.350 0.000 0.000 0.205 166 E C 0.387 177.003 176.600 0.027 0.000 1.006 166 E CA -0.479 55.930 56.400 0.015 0.000 0.961 166 E CB 0.002 29.669 29.700 -0.055 0.000 1.044 166 E HN 0.161 nan 8.360 nan 0.000 0.465 167 F N 1.330 121.280 119.950 0.001 0.000 2.027 167 F HA -0.354 4.173 4.527 0.000 0.000 0.297 167 F C 2.018 177.885 175.800 0.112 0.000 1.129 167 F CA 1.766 59.821 58.000 0.092 0.000 1.195 167 F CB -0.248 38.829 39.000 0.128 0.000 0.960 167 F HN -0.108 nan 8.300 nan 0.000 0.485 168 V N 0.436 120.509 119.914 0.265 0.000 2.287 168 V HA -0.356 3.764 4.120 0.000 0.000 0.248 168 V C 2.422 178.511 176.094 -0.007 0.000 1.053 168 V CA 2.441 64.825 62.300 0.140 0.000 1.027 168 V CB -0.795 31.111 31.823 0.139 0.000 0.646 168 V HN 0.354 nan 8.190 nan 0.000 0.447 169 K N 0.231 120.611 120.400 -0.034 0.000 2.057 169 K HA -0.238 4.082 4.320 0.000 0.000 0.207 169 K C 2.297 178.791 176.600 -0.177 0.000 1.049 169 K CA 1.815 58.053 56.287 -0.081 0.000 0.931 169 K CB -0.185 32.275 32.500 -0.068 0.000 0.714 169 K HN 0.394 nan 8.250 nan 0.000 0.440 170 K N -0.143 120.082 120.400 -0.293 0.000 1.991 170 K HA -0.192 4.128 4.320 0.000 0.000 0.212 170 K C 1.859 178.071 176.600 -0.646 0.000 1.049 170 K CA 2.140 58.102 56.287 -0.542 0.000 0.932 170 K CB -0.309 31.718 32.500 -0.789 0.000 0.717 170 K HN 0.291 nan 8.250 nan 0.000 0.441 171 W N 0.942 121.991 121.300 -0.417 0.000 2.436 171 W HA -0.111 4.549 4.660 0.000 0.000 0.284 171 W C 2.664 179.053 176.519 -0.217 0.000 1.225 171 W CA 0.999 58.101 57.345 -0.404 0.000 1.271 171 W CB -0.273 28.829 29.460 -0.596 0.000 1.114 171 W HN 0.275 nan 8.180 nan 0.000 0.559 172 S N -0.213 115.492 115.700 0.009 0.000 2.402 172 S HA -0.184 4.286 4.470 0.000 0.000 0.229 172 S C 1.838 176.431 174.600 -0.011 0.000 1.021 172 S CA 1.299 59.508 58.200 0.015 0.000 0.974 172 S CB -1.038 62.162 63.200 -0.000 0.000 0.800 172 S HN 0.205 nan 8.310 nan 0.000 0.484 173 S N 1.262 116.921 115.700 -0.069 0.000 2.522 173 S HA 0.146 4.616 4.470 0.000 0.000 0.227 173 S C 1.520 176.074 174.600 -0.077 0.000 0.986 173 S CA -0.148 58.007 58.200 -0.075 0.000 0.929 173 S CB -0.398 62.735 63.200 -0.112 0.000 0.769 173 S HN 0.567 nan 8.310 nan 0.000 0.529 174 R N 0.536 120.989 120.500 -0.078 0.000 2.426 174 R HA 0.323 4.663 4.340 0.000 0.000 0.263 174 R C 1.256 177.575 176.300 0.033 0.000 0.961 174 R CA 0.363 56.432 56.100 -0.051 0.000 1.086 174 R CB 0.032 30.272 30.300 -0.100 0.000 1.186 174 R HN 0.552 nan 8.270 nan 0.000 0.537 175 G N 0.872 109.697 108.800 0.042 0.000 2.157 175 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 175 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 175 G C -0.377 174.583 174.900 0.101 0.000 0.979 175 G CA -0.408 44.734 45.100 0.070 0.000 0.650 175 G HN 0.320 nan 8.290 nan 0.000 0.529 176 N N 0.312 119.084 118.700 0.119 0.000 2.421 176 N HA 0.532 5.272 4.740 0.000 0.000 0.285 176 N C 1.535 177.103 175.510 0.098 0.000 1.027 176 N CA 0.047 53.178 53.050 0.136 0.000 0.918 176 N CB 1.299 39.902 38.487 0.192 0.000 1.152 176 N HN 0.458 nan 8.380 nan 0.000 0.485 177 I N -1.832 118.787 120.570 0.082 0.000 3.860 177 I HA 0.467 4.637 4.170 0.000 0.000 0.319 177 I C 0.448 176.568 176.117 0.004 0.000 1.279 177 I CA -0.064 61.250 61.300 0.022 0.000 1.220 177 I CB 0.335 38.348 38.000 0.022 0.000 1.027 177 I HN 0.266 nan 8.210 nan 0.000 0.428 178 A N 0.552 123.405 122.820 0.054 0.000 2.599 178 A HA 0.760 5.080 4.320 0.000 0.000 0.290 178 A C -1.463 176.168 177.584 0.079 0.000 1.101 178 A CA -0.470 51.599 52.037 0.053 0.000 0.674 178 A CB 1.991 21.014 19.000 0.038 0.000 1.277 178 A HN 0.053 nan 8.150 nan 0.000 0.419 179 V N 0.662 120.620 119.914 0.073 0.000 2.709 179 V HA 0.848 4.968 4.120 0.000 0.000 0.308 179 V C -0.770 175.313 176.094 -0.018 0.000 1.062 179 V CA 0.166 62.491 62.300 0.040 0.000 0.901 179 V CB 1.679 33.612 31.823 0.184 0.000 1.003 179 V HN 1.472 nan 8.190 nan 0.000 0.425 180 E N 5.361 125.497 120.200 -0.107 0.000 2.310 180 E HA 0.542 4.892 4.350 0.000 0.000 0.243 180 E C -0.449 176.049 176.600 -0.170 0.000 1.027 180 E CA -0.619 55.729 56.400 -0.086 0.000 0.887 180 E CB 1.369 31.037 29.700 -0.053 0.000 1.828 180 E HN 0.418 nan 8.360 nan 0.000 0.456 181 M N -0.771 118.753 119.600 -0.127 0.000 2.260 181 M HA 0.321 4.801 4.480 0.000 0.000 0.326 181 M C 0.101 176.311 176.300 -0.151 0.000 0.930 181 M CA 0.208 55.418 55.300 -0.149 0.000 1.051 181 M CB 0.720 33.271 32.600 -0.081 0.000 1.748 181 M HN 0.452 nan 8.290 nan 0.000 0.606 182 E N -0.471 119.625 120.200 -0.173 0.000 2.514 182 E HA 0.127 4.477 4.350 0.000 0.000 0.215 182 E C 1.544 177.942 176.600 -0.336 0.000 0.946 182 E CA 0.204 56.457 56.400 -0.244 0.000 1.038 182 E CB 0.036 29.546 29.700 -0.316 0.000 1.069 182 E HN 0.316 nan 8.360 nan 0.000 0.503 183 C N 1.118 120.196 119.300 -0.371 0.000 2.413 183 C HA -0.118 4.342 4.460 0.000 0.000 0.276 183 C C 2.784 177.350 174.990 -0.706 0.000 1.236 183 C CA 1.283 59.883 59.018 -0.697 0.000 1.735 183 C CB -0.907 26.479 27.740 -0.591 0.000 2.031 183 C HN 0.578 nan 8.230 nan 0.000 0.474 184 A N 0.186 122.835 122.820 -0.286 0.000 1.908 184 A HA -0.221 4.099 4.320 0.000 0.000 0.218 184 A C 2.186 179.737 177.584 -0.055 0.000 1.181 184 A CA 2.697 54.679 52.037 -0.092 0.000 0.627 184 A CB -1.141 17.841 19.000 -0.028 0.000 0.818 184 A HN 0.592 nan 8.150 nan 0.000 0.445 185 T N -0.050 114.427 114.554 -0.128 0.000 2.737 185 T HA -0.116 4.234 4.350 0.000 0.000 0.265 185 T C 1.861 176.419 174.700 -0.237 0.000 1.038 185 T CA 1.436 63.387 62.100 -0.248 0.000 1.144 185 T CB -0.419 68.267 68.868 -0.303 0.000 0.866 185 T HN 0.351 nan 8.240 nan 0.000 0.434 186 L N 0.756 121.801 121.223 -0.298 0.000 1.989 186 L HA -0.024 4.316 4.340 0.000 0.000 0.211 186 L C 2.086 178.961 176.870 0.009 0.000 1.071 186 L CA 1.805 56.509 54.840 -0.227 0.000 0.749 186 L CB -0.922 40.926 42.059 -0.351 0.000 0.890 186 L HN 0.327 nan 8.230 nan 0.000 0.431 187 F N -0.853 119.091 119.950 -0.009 0.000 2.075 187 F HA -0.246 4.281 4.527 0.000 0.000 0.297 187 F C 2.359 178.154 175.800 -0.010 0.000 1.113 187 F CA 1.241 59.253 58.000 0.020 0.000 1.218 187 F CB -0.988 38.036 39.000 0.039 0.000 0.984 187 F HN 0.090 nan 8.300 nan 0.000 0.472 188 T N 0.832 115.483 114.554 0.162 0.000 2.708 188 T HA -0.201 4.149 4.350 0.000 0.000 0.266 188 T C 1.833 176.473 174.700 -0.101 0.000 1.037 188 T CA 1.134 63.265 62.100 0.051 0.000 1.146 188 T CB -0.534 68.384 68.868 0.083 0.000 0.865 188 T HN 0.053 nan 8.240 nan 0.000 0.435 189 L N 1.182 122.283 121.223 -0.204 0.000 2.083 189 L HA -0.018 4.322 4.340 0.000 0.000 0.209 189 L C 2.491 179.125 176.870 -0.392 0.000 1.083 189 L CA 1.567 56.168 54.840 -0.399 0.000 0.752 189 L CB -0.878 40.941 42.059 -0.399 0.000 0.899 189 L HN 0.109 nan 8.230 nan 0.000 0.433 190 S N -0.652 114.993 115.700 -0.092 0.000 2.368 190 S HA -0.146 4.324 4.470 0.000 0.000 0.225 190 S C 1.924 176.448 174.600 -0.127 0.000 1.030 190 S CA 1.011 59.225 58.200 0.023 0.000 0.999 190 S CB -0.217 63.175 63.200 0.320 0.000 0.844 190 S HN 0.367 nan 8.310 nan 0.000 0.459 191 K N 1.077 121.438 120.400 -0.065 0.000 2.057 191 K HA 0.013 4.333 4.320 0.000 0.000 0.207 191 K C 2.116 178.627 176.600 -0.148 0.000 1.049 191 K CA 0.842 57.089 56.287 -0.066 0.000 0.931 191 K CB -0.949 31.542 32.500 -0.015 0.000 0.714 191 K HN 0.273 nan 8.250 nan 0.000 0.440 192 V N 1.852 121.635 119.914 -0.218 0.000 2.358 192 V HA -0.167 3.953 4.120 0.000 0.000 0.246 192 V C 2.034 177.921 176.094 -0.346 0.000 1.047 192 V CA 1.525 63.678 62.300 -0.244 0.000 1.035 192 V CB -0.240 31.427 31.823 -0.260 0.000 0.658 192 V HN 0.219 nan 8.190 nan 0.000 0.452 193 K N -0.227 119.804 120.400 -0.615 0.000 2.426 193 K HA 0.209 4.529 4.320 0.000 0.000 0.193 193 K C 1.474 177.677 176.600 -0.663 0.000 1.028 193 K CA 0.839 56.618 56.287 -0.847 0.000 1.047 193 K CB 0.252 31.619 32.500 -1.887 0.000 0.821 193 K HN 0.564 nan 8.250 nan 0.000 0.513 194 G N 1.531 110.083 108.800 -0.413 0.000 2.137 194 G HA2 -0.166 3.794 3.960 0.000 0.000 0.237 194 G HA3 -0.166 3.794 3.960 0.000 0.000 0.237 194 G C -0.364 174.560 174.900 0.039 0.000 1.002 194 G CA -0.169 44.843 45.100 -0.147 0.000 0.702 194 G HN 0.076 nan 8.290 nan 0.000 0.515 195 W N 0.253 121.605 121.300 0.087 0.000 2.359 195 W HA 0.641 5.301 4.660 0.000 0.000 0.344 195 W C 0.627 177.221 176.519 0.125 0.000 1.170 195 W CA -1.292 56.137 57.345 0.139 0.000 1.296 195 W CB 0.652 30.298 29.460 0.311 0.000 1.197 195 W HN -0.017 nan 8.180 nan 0.000 0.618 196 K N 1.769 122.368 120.400 0.333 0.000 2.263 196 K HA 0.502 4.822 4.320 0.000 0.000 0.272 196 K C -0.381 176.371 176.600 0.254 0.000 1.033 196 K CA -0.212 56.202 56.287 0.212 0.000 0.884 196 K CB 1.360 33.927 32.500 0.112 0.000 1.107 196 K HN 0.211 nan 8.250 nan 0.000 0.460 197 S N 0.951 116.807 115.700 0.261 0.000 2.595 197 S HA 0.852 5.322 4.470 0.000 0.000 0.281 197 S C -1.240 173.503 174.600 0.238 0.000 1.117 197 S CA -0.865 57.521 58.200 0.311 0.000 0.873 197 S CB 2.067 65.524 63.200 0.430 0.000 1.108 197 S HN 0.724 nan 8.310 nan 0.000 0.477 198 A N 0.875 123.863 122.820 0.279 0.000 2.581 198 A HA 0.925 5.245 4.320 0.000 0.000 0.290 198 A C -1.218 176.560 177.584 0.323 0.000 1.119 198 A CA -0.741 51.439 52.037 0.239 0.000 0.670 198 A CB 1.559 20.616 19.000 0.095 0.000 1.280 198 A HN 0.621 nan 8.150 nan 0.000 0.425 199 T N 0.003 114.733 114.554 0.293 0.000 2.982 199 T HA 0.590 4.940 4.350 0.000 0.000 0.321 199 T C -1.489 173.315 174.700 0.172 0.000 1.229 199 T CA -0.338 61.914 62.100 0.253 0.000 1.044 199 T CB 1.604 70.636 68.868 0.273 0.000 1.184 199 T HN 0.970 nan 8.240 nan 0.000 0.477 200 V N 3.794 123.822 119.914 0.191 0.000 2.588 200 V HA 0.638 4.758 4.120 0.000 0.000 0.304 200 V C -0.841 175.417 176.094 0.274 0.000 1.042 200 V CA -0.814 61.584 62.300 0.163 0.000 0.877 200 V CB 1.782 33.680 31.823 0.126 0.000 0.996 200 V HN 0.696 nan 8.190 nan 0.000 0.425 201 L N 4.151 125.499 121.223 0.208 0.000 2.362 201 L HA 0.695 5.035 4.340 0.000 0.000 0.271 201 L C -0.651 176.320 176.870 0.168 0.000 1.002 201 L CA -1.004 53.917 54.840 0.136 0.000 0.818 201 L CB 2.269 44.379 42.059 0.085 0.000 1.298 201 L HN 0.318 nan 8.230 nan 0.000 0.420 202 V N 2.889 122.823 119.914 0.033 0.000 2.407 202 V HA 0.212 4.332 4.120 0.000 0.000 0.278 202 V C 0.187 176.254 176.094 -0.046 0.000 1.037 202 V CA -0.675 61.620 62.300 -0.009 0.000 0.900 202 V CB 1.773 33.551 31.823 -0.074 0.000 0.983 202 V HN 0.417 nan 8.190 nan 0.000 0.459 203 V N 5.453 125.331 119.914 -0.061 0.000 2.415 203 V HA 0.114 4.234 4.120 0.000 0.000 0.267 203 V C 1.175 177.240 176.094 -0.049 0.000 1.042 203 V CA 0.714 62.989 62.300 -0.042 0.000 1.000 203 V CB 0.914 32.715 31.823 -0.037 0.000 1.015 203 V HN 1.101 nan 8.190 nan 0.000 0.478 204 S N 1.560 117.240 115.700 -0.033 0.000 2.559 204 S HA 0.277 4.747 4.470 0.000 0.000 0.226 204 S C 0.055 174.647 174.600 -0.012 0.000 1.000 204 S CA -0.296 57.889 58.200 -0.026 0.000 0.948 204 S CB 0.264 63.449 63.200 -0.026 0.000 0.870 204 S HN 0.737 nan 8.310 nan 0.000 0.497 205 D N 0.458 120.851 120.400 -0.012 0.000 2.694 205 D HA 0.352 4.992 4.640 0.000 0.000 0.260 205 D C -2.201 174.088 176.300 -0.019 0.000 1.250 205 D CA -0.351 53.644 54.000 -0.008 0.000 0.763 205 D CB 1.489 42.293 40.800 0.006 0.000 1.311 205 D HN 0.014 nan 8.370 nan 0.000 0.420 206 N N 2.826 121.513 118.700 -0.022 0.000 2.549 206 N HA 0.185 4.925 4.740 0.000 0.000 0.281 206 N C -0.114 175.383 175.510 -0.022 0.000 1.084 206 N CA -0.345 52.684 53.050 -0.035 0.000 0.862 206 N CB 1.225 39.681 38.487 -0.052 0.000 1.333 206 N HN 0.267 nan 8.380 nan 0.000 0.523 207 L N 2.405 123.625 121.223 -0.006 0.000 2.551 207 L HA 0.181 4.521 4.340 0.000 0.000 0.228 207 L C 1.940 178.820 176.870 0.017 0.000 1.153 207 L CA 0.947 55.795 54.840 0.013 0.000 0.851 207 L CB -0.347 41.748 42.059 0.061 0.000 0.959 207 L HN 0.678 nan 8.230 nan 0.000 0.451 208 A N -1.847 120.968 122.820 -0.007 0.000 2.343 208 A HA 0.209 4.529 4.320 0.000 0.000 0.223 208 A C 1.075 178.648 177.584 -0.019 0.000 1.214 208 A CA 0.019 52.048 52.037 -0.013 0.000 0.900 208 A CB 0.238 19.215 19.000 -0.038 0.000 0.942 208 A HN 0.237 nan 8.150 nan 0.000 0.507 219 L N 2.374 123.607 121.223 0.017 0.000 2.012 219 L HA -0.172 4.168 4.340 0.000 0.000 0.210 219 L C 2.103 178.993 176.870 0.033 0.000 1.073 219 L CA 1.918 56.765 54.840 0.013 0.000 0.748 219 L CB -0.109 41.951 42.059 0.001 0.000 0.891 219 L HN 0.213 nan 8.230 nan 0.000 0.431 220 E N -0.239 119.980 120.200 0.033 0.000 2.070 220 E HA -0.340 4.010 4.350 0.000 0.000 0.197 220 E C 2.109 178.750 176.600 0.069 0.000 1.004 220 E CA 1.711 58.138 56.400 0.044 0.000 0.805 220 E CB -0.164 29.555 29.700 0.032 0.000 0.744 220 E HN 0.416 nan 8.360 nan 0.000 0.451 221 K N 0.775 121.214 120.400 0.065 0.000 2.032 221 K HA -0.191 4.129 4.320 0.000 0.000 0.209 221 K C 2.402 179.082 176.600 0.133 0.000 1.048 221 K CA 1.583 57.919 56.287 0.082 0.000 0.927 221 K CB -0.174 32.366 32.500 0.067 0.000 0.712 221 K HN -0.017 nan 8.250 nan 0.000 0.441 222 S N -0.087 115.692 115.700 0.132 0.000 2.356 222 S HA -0.112 4.358 4.470 0.000 0.000 0.223 222 S C 1.919 176.729 174.600 0.350 0.000 1.032 222 S CA 1.451 59.773 58.200 0.203 0.000 1.005 222 S CB -0.245 62.974 63.200 0.030 0.000 0.867 222 S HN 0.233 nan 8.310 nan 0.000 0.449 223 V N 2.436 122.496 119.914 0.243 0.000 2.295 223 V HA -0.167 3.953 4.120 0.000 0.000 0.246 223 V C 2.679 178.991 176.094 0.364 0.000 1.049 223 V CA 1.830 64.321 62.300 0.318 0.000 1.024 223 V CB -0.602 31.311 31.823 0.150 0.000 0.648 223 V HN 0.494 nan 8.190 nan 0.000 0.447 224 M N -0.278 119.447 119.600 0.208 0.000 2.086 224 M HA -0.161 4.319 4.480 0.000 0.000 0.261 224 M C 2.054 178.406 176.300 0.087 0.000 1.067 224 M CA 1.747 57.123 55.300 0.128 0.000 1.116 224 M CB -1.317 31.331 32.600 0.080 0.000 1.348 224 M HN 0.396 nan 8.290 nan 0.000 0.407 225 D N -0.125 120.346 120.400 0.119 0.000 2.117 225 D HA -0.091 4.549 4.640 0.000 0.000 0.197 225 D C 1.994 178.226 176.300 -0.113 0.000 0.987 225 D CA 1.707 55.728 54.000 0.035 0.000 0.829 225 D CB -0.553 40.318 40.800 0.117 0.000 0.961 225 D HN 0.445 nan 8.370 nan 0.000 0.460 226 G N 0.834 109.655 108.800 0.034 0.000 2.432 226 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 226 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 226 G C 1.729 176.325 174.900 -0.506 0.000 1.135 226 G CA 1.094 46.061 45.100 -0.221 0.000 0.767 226 G HN 0.384 nan 8.290 nan 0.000 0.550 227 A N 1.047 123.638 122.820 -0.381 0.000 1.902 227 A HA -0.009 4.311 4.320 0.000 0.000 0.217 227 A C 2.303 179.650 177.584 -0.395 0.000 1.181 227 A CA 1.921 53.659 52.037 -0.498 0.000 0.623 227 A CB -0.337 18.577 19.000 -0.144 0.000 0.818 227 A HN 0.386 nan 8.150 nan 0.000 0.443 228 K N -0.201 120.031 120.400 -0.279 0.000 2.057 228 K HA -0.076 4.245 4.320 0.000 0.000 0.207 228 K C 2.284 178.704 176.600 -0.300 0.000 1.049 228 K CA 1.187 57.345 56.287 -0.216 0.000 0.931 228 K CB -0.349 32.088 32.500 -0.105 0.000 0.714 228 K HN 0.436 nan 8.250 nan 0.000 0.440 229 A N 1.088 123.621 122.820 -0.479 0.000 1.933 229 A HA -0.107 4.213 4.320 0.000 0.000 0.218 229 A C 2.390 179.736 177.584 -0.398 0.000 1.175 229 A CA 1.305 52.980 52.037 -0.602 0.000 0.628 229 A CB -0.577 17.581 19.000 -1.403 0.000 0.814 229 A HN 0.071 nan 8.150 nan 0.000 0.444 230 V N 0.012 119.699 119.914 -0.379 0.000 2.358 230 V HA -0.229 3.891 4.120 0.000 0.000 0.246 230 V C 2.529 178.466 176.094 -0.261 0.000 1.047 230 V CA 1.853 64.014 62.300 -0.230 0.000 1.035 230 V CB -0.715 30.917 31.823 -0.318 0.000 0.658 230 V HN 0.566 nan 8.190 nan 0.000 0.452 231 L N -0.263 120.716 121.223 -0.405 0.000 2.131 231 L HA -0.172 4.168 4.340 0.000 0.000 0.210 231 L C 2.352 178.999 176.870 -0.371 0.000 1.092 231 L CA 1.362 55.842 54.840 -0.601 0.000 0.759 231 L CB -0.685 40.609 42.059 -1.274 0.000 0.903 231 L HN 0.350 nan 8.230 nan 0.000 0.435 232 D N -0.584 119.716 120.400 -0.167 0.000 2.117 232 D HA -0.149 4.491 4.640 0.000 0.000 0.197 232 D C 2.166 178.455 176.300 -0.018 0.000 0.987 232 D CA 1.716 55.736 54.000 0.034 0.000 0.829 232 D CB -0.215 40.579 40.800 -0.010 0.000 0.961 232 D HN 0.249 nan 8.370 nan 0.000 0.460 233 T N 1.415 115.930 114.554 -0.066 0.000 2.674 233 T HA -0.091 4.259 4.350 0.000 0.000 0.265 233 T C 2.213 176.889 174.700 -0.040 0.000 1.039 233 T CA 0.490 62.563 62.100 -0.045 0.000 1.150 233 T CB -0.392 68.456 68.868 -0.034 0.000 0.864 233 T HN 0.116 nan 8.240 nan 0.000 0.427 234 L N 1.211 122.395 121.223 -0.065 0.000 2.127 234 L HA -0.098 4.242 4.340 0.000 0.000 0.211 234 L C 2.427 179.277 176.870 -0.033 0.000 1.089 234 L CA 1.493 56.297 54.840 -0.060 0.000 0.757 234 L CB -0.608 41.393 42.059 -0.096 0.000 0.899 234 L HN 0.470 nan 8.230 nan 0.000 0.434 235 T N -4.760 109.792 114.554 -0.003 0.000 3.176 235 T HA 0.158 4.508 4.350 0.000 0.000 0.263 235 T C 0.592 175.311 174.700 0.030 0.000 1.021 235 T CA 0.002 62.125 62.100 0.039 0.000 0.905 235 T CB 0.024 68.974 68.868 0.136 0.000 1.057 235 T HN 0.256 nan 8.240 nan 0.000 0.558 236 S N 0.000 115.706 115.700 0.010 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.003 0.000 1.107 236 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517