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 3mk7_1_E DATA FIRST_RESID 6 DATA SEQUENCE KLEKNVGLLT LFMILAVSIG GLTQIVPLFF QDSVNEPVEG MKPYTALQLE DATA SEQUENCE GRDLYIREGC VGCHSQMIRP FRAETERYGH YSVAGESVYD HPFLWGSKRT DATA SEQUENCE GPDLARVGGR YSDDWHRAHL YNPRNVVPES KMPSYPWLVE NTLDGKDTAK DATA SEQUENCE KMSALRMLGV PYTEEDIAGA RDSVNGKTEM DAMVAYLQVL GTALTNK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.587 176.600 -0.021 0.000 0.988 6 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 6 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 7 L N 0.675 121.895 121.223 -0.006 0.000 4.436 7 L HA -0.295 4.045 4.340 -0.000 0.000 0.436 7 L C 0.314 177.192 176.870 0.014 0.000 1.128 7 L CA 2.456 57.302 54.840 0.011 0.000 0.973 7 L CB -2.787 39.274 42.059 0.003 0.000 1.899 7 L HN 0.512 nan 8.230 nan 0.000 1.002 8 E N 0.621 120.824 120.200 0.006 0.000 2.498 8 E HA 0.122 4.472 4.350 -0.000 0.000 0.203 8 E C 1.402 178.009 176.600 0.010 0.000 1.013 8 E CA 0.241 56.645 56.400 0.007 0.000 0.927 8 E CB 0.023 29.723 29.700 -0.000 0.000 1.012 8 E HN 0.827 nan 8.360 nan 0.000 0.482 9 K N 0.067 120.475 120.400 0.012 0.000 2.373 9 K HA 0.226 4.546 4.320 -0.000 0.000 0.200 9 K C 0.040 176.651 176.600 0.018 0.000 1.054 9 K CA -0.421 55.874 56.287 0.013 0.000 1.065 9 K CB 0.238 32.745 32.500 0.010 0.000 0.886 9 K HN -0.124 nan 8.250 nan 0.000 0.546 10 N N 1.999 120.714 118.700 0.024 0.000 2.485 10 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 10 N C 0.781 176.313 175.510 0.035 0.000 0.987 10 N CA -0.179 52.890 53.050 0.032 0.000 0.940 10 N CB 2.134 40.647 38.487 0.044 0.000 1.122 10 N HN -0.110 nan 8.380 nan 0.000 0.509 11 V N 1.533 121.464 119.914 0.029 0.000 2.379 11 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 11 V C 2.256 178.369 176.094 0.032 0.000 1.044 11 V CA 1.973 64.289 62.300 0.027 0.000 1.036 11 V CB -0.633 31.202 31.823 0.020 0.000 0.664 11 V HN 0.698 nan 8.190 nan 0.000 0.453 12 G N -0.667 108.152 108.800 0.031 0.000 2.426 12 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 12 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 12 G C 1.618 176.543 174.900 0.042 0.000 1.156 12 G CA 0.487 45.604 45.100 0.028 0.000 0.802 12 G HN 0.401 nan 8.290 nan 0.000 0.534 13 L N -0.222 121.038 121.223 0.061 0.000 2.017 13 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 13 L C 2.709 179.679 176.870 0.168 0.000 1.073 13 L CA 0.954 55.861 54.840 0.111 0.000 0.745 13 L CB -0.151 41.981 42.059 0.122 0.000 0.894 13 L HN 0.273 nan 8.230 nan 0.000 0.432 14 L N -0.694 120.600 121.223 0.119 0.000 2.017 14 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 14 L C 2.404 179.339 176.870 0.108 0.000 1.073 14 L CA 2.332 57.240 54.840 0.114 0.000 0.745 14 L CB -0.709 41.389 42.059 0.064 0.000 0.894 14 L HN 0.210 nan 8.230 nan 0.000 0.432 15 T N 0.110 114.707 114.554 0.071 0.000 2.684 15 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 15 T C 1.920 176.647 174.700 0.045 0.000 1.036 15 T CA 1.825 63.955 62.100 0.049 0.000 1.148 15 T CB -0.469 68.417 68.868 0.030 0.000 0.863 15 T HN 0.322 nan 8.240 nan 0.000 0.436 16 L N -0.390 120.850 121.223 0.029 0.000 1.994 16 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 16 L C 2.303 179.146 176.870 -0.045 0.000 1.071 16 L CA 1.847 56.665 54.840 -0.037 0.000 0.745 16 L CB -0.442 41.557 42.059 -0.099 0.000 0.892 16 L HN 0.213 nan 8.230 nan 0.000 0.431 17 F N -0.201 119.753 119.950 0.007 0.000 2.269 17 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 17 F C 2.503 178.308 175.800 0.008 0.000 1.082 17 F CA 1.213 59.218 58.000 0.007 0.000 1.360 17 F CB -0.256 38.748 39.000 0.006 0.000 1.041 17 F HN 0.089 nan 8.300 nan 0.000 0.512 18 M N -0.657 119.051 119.600 0.180 0.000 2.064 18 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 18 M C 2.207 178.551 176.300 0.074 0.000 1.073 18 M CA 1.775 57.141 55.300 0.109 0.000 1.124 18 M CB -0.606 32.040 32.600 0.075 0.000 1.326 18 M HN 0.035 nan 8.290 nan 0.000 0.410 19 I N 0.021 120.619 120.570 0.046 0.000 2.423 19 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 19 I C 2.269 178.397 176.117 0.018 0.000 1.151 19 I CA 0.601 61.915 61.300 0.024 0.000 1.421 19 I CB -0.421 37.583 38.000 0.006 0.000 1.079 19 I HN 0.261 nan 8.210 nan 0.000 0.431 20 L N 1.135 122.367 121.223 0.014 0.000 2.049 20 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 20 L C 2.643 179.549 176.870 0.060 0.000 1.074 20 L CA 2.094 56.939 54.840 0.007 0.000 0.749 20 L CB -1.095 40.923 42.059 -0.069 0.000 0.907 20 L HN 0.183 nan 8.230 nan 0.000 0.439 21 A N -1.474 121.413 122.820 0.111 0.000 1.940 21 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 21 A C 2.364 179.987 177.584 0.065 0.000 1.176 21 A CA 1.953 54.054 52.037 0.106 0.000 0.631 21 A CB -1.009 18.062 19.000 0.118 0.000 0.814 21 A HN 0.296 nan 8.150 nan 0.000 0.446 22 V N -0.710 119.237 119.914 0.055 0.000 3.129 22 V HA -0.065 4.055 4.120 -0.000 0.000 0.259 22 V C 2.411 178.526 176.094 0.035 0.000 1.116 22 V CA 1.921 64.246 62.300 0.041 0.000 1.127 22 V CB -0.034 31.811 31.823 0.038 0.000 0.742 22 V HN 0.557 nan 8.190 nan 0.000 0.474 23 S N -0.176 115.544 115.700 0.035 0.000 2.425 23 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 23 S C 1.765 176.384 174.600 0.032 0.000 1.024 23 S CA 0.793 59.011 58.200 0.031 0.000 0.951 23 S CB -0.071 63.145 63.200 0.026 0.000 0.796 23 S HN 0.448 nan 8.310 nan 0.000 0.498 24 I N 2.330 122.920 120.570 0.033 0.000 2.113 24 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 24 I C 2.543 178.676 176.117 0.027 0.000 1.064 24 I CA 1.675 62.993 61.300 0.031 0.000 1.320 24 I CB -0.997 37.024 38.000 0.035 0.000 1.028 24 I HN 0.365 nan 8.210 nan 0.000 0.406 25 G N -0.556 108.258 108.800 0.024 0.000 2.422 25 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 25 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 25 G C 1.784 176.691 174.900 0.012 0.000 1.146 25 G CA 0.820 45.930 45.100 0.016 0.000 0.769 25 G HN 0.549 nan 8.290 nan 0.000 0.547 26 G N 0.883 109.694 108.800 0.018 0.000 2.421 26 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 26 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 26 G C 1.631 176.549 174.900 0.030 0.000 1.171 26 G CA 0.730 45.841 45.100 0.019 0.000 0.775 26 G HN 0.278 nan 8.290 nan 0.000 0.543 27 L N 0.789 122.037 121.223 0.042 0.000 2.131 27 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 27 L C 2.849 179.749 176.870 0.050 0.000 1.092 27 L CA 1.870 56.745 54.840 0.059 0.000 0.759 27 L CB -1.357 40.734 42.059 0.053 0.000 0.903 27 L HN 0.280 nan 8.230 nan 0.000 0.435 28 T N -2.224 112.347 114.554 0.029 0.000 3.067 28 T HA -0.045 4.305 4.350 -0.000 0.000 0.257 28 T C 1.786 176.489 174.700 0.006 0.000 1.105 28 T CA 0.825 62.938 62.100 0.021 0.000 1.104 28 T CB 0.450 69.328 68.868 0.016 0.000 0.925 28 T HN 0.349 nan 8.240 nan 0.000 0.498 29 Q N -0.712 119.081 119.800 -0.011 0.000 2.462 29 Q HA 0.354 4.694 4.340 -0.000 0.000 0.224 29 Q C 2.006 177.950 176.000 -0.093 0.000 0.911 29 Q CA 0.312 56.090 55.803 -0.041 0.000 0.925 29 Q CB 0.373 29.086 28.738 -0.041 0.000 1.063 29 Q HN 0.442 nan 8.270 nan 0.000 0.572 30 I N -0.165 120.339 120.570 -0.109 0.000 2.235 30 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 30 I C 2.068 177.979 176.117 -0.344 0.000 1.085 30 I CA 0.595 61.742 61.300 -0.254 0.000 1.378 30 I CB -0.099 37.789 38.000 -0.188 0.000 1.076 30 I HN -0.008 nan 8.210 nan 0.000 0.415 31 V N 1.671 121.569 119.914 -0.026 0.000 2.282 31 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 31 V C -0.451 175.839 176.094 0.328 0.000 1.057 31 V CA 2.196 64.664 62.300 0.279 0.000 1.032 31 V CB -2.054 29.965 31.823 0.327 0.000 0.645 31 V HN 0.336 nan 8.190 nan 0.000 0.447 32 P HA -0.052 nan 4.420 nan 0.000 0.226 32 P C 1.766 179.159 177.300 0.155 0.000 1.153 32 P CA 1.065 64.297 63.100 0.220 0.000 0.777 32 P CB -0.039 31.716 31.700 0.091 0.000 0.794 33 L N -2.635 118.555 121.223 -0.055 0.000 2.217 33 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 33 L C 1.983 178.751 176.870 -0.170 0.000 1.107 33 L CA 0.927 55.676 54.840 -0.151 0.000 0.783 33 L CB -0.764 41.125 42.059 -0.284 0.000 0.919 33 L HN -0.075 nan 8.230 nan 0.000 0.442 34 F N -0.400 119.471 119.950 -0.133 0.000 2.202 34 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 34 F C 1.805 177.300 175.800 -0.508 0.000 1.082 34 F CA 1.501 59.249 58.000 -0.421 0.000 1.313 34 F CB -0.579 37.968 39.000 -0.754 0.000 1.024 34 F HN -0.003 nan 8.300 nan 0.000 0.495 35 F N -1.215 118.834 119.950 0.166 0.000 2.704 35 F HA 0.180 4.707 4.527 -0.000 0.000 0.304 35 F C 1.102 176.933 175.800 0.052 0.000 1.094 35 F CA -0.467 57.594 58.000 0.101 0.000 1.275 35 F CB -0.529 38.526 39.000 0.091 0.000 1.073 35 F HN -0.227 nan 8.300 nan 0.000 0.586 36 Q N 1.419 121.315 119.800 0.161 0.000 2.332 36 Q HA -0.010 4.330 4.340 -0.000 0.000 0.263 36 Q C 0.766 176.801 176.000 0.058 0.000 0.979 36 Q CA 0.027 55.883 55.803 0.090 0.000 0.885 36 Q CB 0.810 29.575 28.738 0.045 0.000 1.218 36 Q HN 0.115 nan 8.270 nan 0.000 0.405 37 D N 1.278 121.709 120.400 0.052 0.000 2.103 37 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 37 D C 1.788 178.096 176.300 0.013 0.000 0.978 37 D CA 1.678 55.698 54.000 0.034 0.000 0.829 37 D CB -0.090 40.730 40.800 0.033 0.000 0.981 37 D HN 0.710 nan 8.370 nan 0.000 0.464 38 S N 0.484 116.192 115.700 0.013 0.000 2.402 38 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 38 S C 1.974 176.573 174.600 -0.002 0.000 1.030 38 S CA 1.517 59.720 58.200 0.005 0.000 1.003 38 S CB -0.624 62.583 63.200 0.012 0.000 0.813 38 S HN 0.188 nan 8.310 nan 0.000 0.477 39 V N -1.587 118.326 119.914 -0.002 0.000 3.596 39 V HA 0.423 4.543 4.120 -0.000 0.000 0.289 39 V C 0.916 176.993 176.094 -0.028 0.000 1.336 39 V CA 0.217 62.513 62.300 -0.007 0.000 1.137 39 V CB -0.841 30.976 31.823 -0.010 0.000 0.966 39 V HN 0.468 nan 8.190 nan 0.000 0.428 40 N N -0.283 118.399 118.700 -0.029 0.000 2.266 40 N HA 0.130 4.870 4.740 -0.000 0.000 0.217 40 N C -0.106 175.368 175.510 -0.060 0.000 1.211 40 N CA -0.163 52.865 53.050 -0.038 0.000 0.881 40 N CB 0.721 39.203 38.487 -0.010 0.000 1.153 40 N HN 0.479 nan 8.380 nan 0.000 0.489 41 E N 3.123 123.292 120.200 -0.053 0.000 2.299 41 E HA 0.185 4.535 4.350 -0.000 0.000 0.272 41 E C -2.259 174.266 176.600 -0.125 0.000 1.043 41 E CA -1.426 54.935 56.400 -0.065 0.000 0.895 41 E CB 0.667 30.343 29.700 -0.040 0.000 1.011 41 E HN 0.154 nan 8.360 nan 0.000 0.432 42 P HA 0.004 nan 4.420 nan 0.000 0.272 42 P C -0.032 177.176 177.300 -0.154 0.000 1.223 42 P CA -0.343 62.597 63.100 -0.265 0.000 0.784 42 P CB 0.606 32.121 31.700 -0.307 0.000 0.923 43 V N 2.098 121.920 119.914 -0.154 0.000 2.715 43 V HA -0.011 4.109 4.120 -0.000 0.000 0.299 43 V C 1.764 177.803 176.094 -0.091 0.000 1.054 43 V CA 0.194 62.424 62.300 -0.117 0.000 1.077 43 V CB 0.416 32.161 31.823 -0.130 0.000 0.972 43 V HN 0.683 nan 8.190 nan 0.000 0.484 44 E N 4.809 124.963 120.200 -0.077 0.000 2.664 44 E HA -0.296 4.054 4.350 -0.000 0.000 0.227 44 E C 1.553 178.128 176.600 -0.042 0.000 0.865 44 E CA 2.773 59.139 56.400 -0.056 0.000 1.109 44 E CB -1.164 28.501 29.700 -0.059 0.000 1.171 44 E HN 0.911 nan 8.360 nan 0.000 0.511 45 G N -0.159 108.616 108.800 -0.042 0.000 2.985 45 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.209 45 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.209 45 G C 0.713 175.601 174.900 -0.020 0.000 1.165 45 G CA 0.335 45.418 45.100 -0.028 0.000 0.776 45 G HN 0.475 nan 8.290 nan 0.000 0.541 46 M N 0.929 120.512 119.600 -0.029 0.000 2.286 46 M HA 0.197 4.677 4.480 -0.000 0.000 0.365 46 M C -0.161 176.162 176.300 0.039 0.000 1.443 46 M CA 0.376 55.665 55.300 -0.019 0.000 0.951 46 M CB 0.579 33.145 32.600 -0.056 0.000 1.961 46 M HN -0.158 nan 8.290 nan 0.000 0.468 47 K N 5.490 125.893 120.400 0.006 0.000 2.106 47 K HA 0.651 4.971 4.320 -0.000 0.000 0.246 47 K C -2.481 174.071 176.600 -0.081 0.000 0.987 47 K CA -1.383 54.888 56.287 -0.027 0.000 0.904 47 K CB 0.955 33.431 32.500 -0.041 0.000 1.071 47 K HN 0.423 nan 8.250 nan 0.000 0.453 48 P HA 0.025 nan 4.420 nan 0.000 0.271 48 P C -0.860 176.342 177.300 -0.164 0.000 1.233 48 P CA 0.016 62.835 63.100 -0.467 0.000 0.789 48 P CB 0.202 31.282 31.700 -1.034 0.000 0.951 49 Y N -0.419 119.926 120.300 0.076 0.000 2.610 49 Y HA 0.080 4.630 4.550 -0.000 0.000 0.332 49 Y C 1.813 177.848 175.900 0.226 0.000 1.201 49 Y CA -0.001 58.200 58.100 0.170 0.000 1.465 49 Y CB -0.323 38.257 38.460 0.199 0.000 1.283 49 Y HN 0.307 nan 8.280 nan 0.000 0.563 50 T N -0.607 114.140 114.554 0.322 0.000 2.856 50 T HA 0.281 4.631 4.350 -0.000 0.000 0.306 50 T C 1.364 176.175 174.700 0.185 0.000 1.062 50 T CA -0.394 61.843 62.100 0.230 0.000 1.083 50 T CB 1.234 70.193 68.868 0.150 0.000 0.984 50 T HN 0.822 nan 8.240 nan 0.000 0.542 51 A N 1.533 124.415 122.820 0.104 0.000 1.915 51 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 51 A C 2.188 179.793 177.584 0.035 0.000 1.198 51 A CA 2.080 54.134 52.037 0.029 0.000 0.647 51 A CB -1.139 17.860 19.000 -0.001 0.000 0.825 51 A HN 0.865 nan 8.150 nan 0.000 0.456 52 L N -0.722 120.534 121.223 0.054 0.000 2.056 52 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 52 L C 2.599 179.504 176.870 0.059 0.000 1.078 52 L CA 2.284 57.153 54.840 0.048 0.000 0.749 52 L CB -0.595 41.496 42.059 0.054 0.000 0.901 52 L HN 0.514 nan 8.230 nan 0.000 0.433 53 Q N -0.954 118.912 119.800 0.110 0.000 2.084 53 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 53 Q C 2.198 178.193 176.000 -0.008 0.000 0.978 53 Q CA 1.690 57.581 55.803 0.147 0.000 0.844 53 Q CB -0.382 28.535 28.738 0.299 0.000 0.898 53 Q HN 0.481 nan 8.270 nan 0.000 0.426 54 L N 0.830 122.067 121.223 0.024 0.000 2.083 54 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 54 L C 1.922 178.713 176.870 -0.132 0.000 1.083 54 L CA 1.811 56.609 54.840 -0.070 0.000 0.752 54 L CB -0.291 41.816 42.059 0.080 0.000 0.899 54 L HN 0.238 nan 8.230 nan 0.000 0.433 55 E N 0.020 120.177 120.200 -0.072 0.000 2.106 55 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 55 E C 2.025 178.569 176.600 -0.094 0.000 0.984 55 E CA 1.329 57.689 56.400 -0.068 0.000 0.806 55 E CB -0.428 29.255 29.700 -0.029 0.000 0.750 55 E HN 0.540 nan 8.360 nan 0.000 0.458 56 G N 0.093 108.835 108.800 -0.096 0.000 2.403 56 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 56 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 56 G C 1.676 176.386 174.900 -0.316 0.000 1.154 56 G CA 0.625 45.670 45.100 -0.091 0.000 0.784 56 G HN 0.208 nan 8.290 nan 0.000 0.538 57 R N 0.362 120.451 120.500 -0.686 0.000 2.096 57 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 57 R C 1.709 177.703 176.300 -0.510 0.000 1.127 57 R CA 1.594 56.959 56.100 -1.225 0.000 0.968 57 R CB -0.170 29.313 30.300 -1.362 0.000 0.861 57 R HN 0.157 nan 8.270 nan 0.000 0.440 58 D N 0.446 120.669 120.400 -0.295 0.000 2.264 58 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 58 D C 1.860 178.116 176.300 -0.074 0.000 0.966 58 D CA 0.754 54.671 54.000 -0.139 0.000 0.864 58 D CB 0.036 40.780 40.800 -0.093 0.000 0.933 58 D HN 0.294 nan 8.370 nan 0.000 0.499 59 L N -0.518 120.662 121.223 -0.072 0.000 2.044 59 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 59 L C 2.355 179.233 176.870 0.013 0.000 1.075 59 L CA 0.820 55.655 54.840 -0.007 0.000 0.747 59 L CB -0.465 41.597 42.059 0.006 0.000 0.903 59 L HN 0.029 nan 8.230 nan 0.000 0.435 60 Y N 0.589 120.797 120.300 -0.153 0.000 2.207 60 Y HA -0.290 4.260 4.550 -0.000 0.000 0.287 60 Y C 2.364 178.213 175.900 -0.084 0.000 1.156 60 Y CA 1.548 59.580 58.100 -0.113 0.000 1.182 60 Y CB -0.043 38.345 38.460 -0.120 0.000 0.979 60 Y HN 0.054 nan 8.280 nan 0.000 0.521 61 I N 0.204 120.824 120.570 0.083 0.000 2.202 61 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 61 I C 2.550 178.663 176.117 -0.006 0.000 1.091 61 I CA 1.736 63.056 61.300 0.033 0.000 1.368 61 I CB -0.280 37.724 38.000 0.007 0.000 1.058 61 I HN 0.232 nan 8.210 nan 0.000 0.410 62 R N 0.620 121.122 120.500 0.003 0.000 2.115 62 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 62 R C 1.727 178.055 176.300 0.046 0.000 1.100 62 R CA 1.159 57.272 56.100 0.022 0.000 0.980 62 R CB -0.341 29.980 30.300 0.035 0.000 0.875 62 R HN 0.155 nan 8.270 nan 0.000 0.445 63 E N 0.261 120.486 120.200 0.042 0.000 2.371 63 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 63 E C 1.011 177.651 176.600 0.066 0.000 1.012 63 E CA 0.956 57.425 56.400 0.116 0.000 0.860 63 E CB 0.324 30.049 29.700 0.041 0.000 0.811 63 E HN 0.654 nan 8.360 nan 0.000 0.502 64 G N 0.684 109.458 108.800 -0.044 0.000 2.132 64 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.234 64 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.234 64 G C 1.286 176.109 174.900 -0.129 0.000 0.989 64 G CA 0.309 45.378 45.100 -0.052 0.000 0.676 64 G HN 0.328 nan 8.290 nan 0.000 0.522 65 C N -0.670 118.430 119.300 -0.332 0.000 2.391 65 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 65 C C 2.926 177.761 174.990 -0.259 0.000 1.217 65 C CA 1.654 60.393 59.018 -0.465 0.000 1.766 65 C CB -1.320 25.647 27.740 -1.288 0.000 2.046 65 C HN 0.990 nan 8.230 nan 0.000 0.475 66 V N 1.991 121.763 119.914 -0.236 0.000 2.453 66 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 66 V C 2.251 178.357 176.094 0.021 0.000 1.068 66 V CA 2.593 64.909 62.300 0.025 0.000 1.070 66 V CB -1.083 30.774 31.823 0.058 0.000 0.664 66 V HN 0.549 nan 8.190 nan 0.000 0.461 67 G N -2.074 106.714 108.800 -0.019 0.000 2.535 67 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 67 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 67 G C 1.351 176.234 174.900 -0.028 0.000 1.122 67 G CA 1.160 46.254 45.100 -0.011 0.000 0.769 67 G HN 0.623 nan 8.290 nan 0.000 0.549 68 C N -1.072 118.187 119.300 -0.069 0.000 3.545 68 C HA 0.374 4.834 4.460 -0.000 0.000 0.368 68 C C 0.074 174.900 174.990 -0.273 0.000 1.400 68 C CA -0.617 58.285 59.018 -0.193 0.000 1.848 68 C CB -0.184 27.375 27.740 -0.302 0.000 2.576 68 C HN 0.361 nan 8.230 nan 0.000 0.683 69 H N 1.175 120.283 119.070 0.063 0.000 2.727 69 H HA 0.337 4.893 4.556 -0.000 0.000 0.330 69 H C -0.202 175.199 175.328 0.121 0.000 0.986 69 H CA 0.117 56.226 56.048 0.102 0.000 1.251 69 H CB 1.788 31.638 29.762 0.146 0.000 1.493 69 H HN 0.310 nan 8.280 nan 0.000 0.515 70 S N 2.766 118.586 115.700 0.200 0.000 2.601 70 S HA 0.260 4.730 4.470 -0.000 0.000 0.271 70 S C 0.296 174.957 174.600 0.102 0.000 1.305 70 S CA -0.756 57.528 58.200 0.140 0.000 1.022 70 S CB 1.715 64.959 63.200 0.074 0.000 0.940 70 S HN 0.672 nan 8.310 nan 0.000 0.525 71 Q N 1.052 120.917 119.800 0.110 0.000 2.943 71 Q HA 0.476 4.816 4.340 -0.000 0.000 0.327 71 Q C -1.301 174.662 176.000 -0.062 0.000 0.937 71 Q CA -0.085 55.739 55.803 0.035 0.000 0.914 71 Q CB 0.936 29.733 28.738 0.099 0.000 1.339 71 Q HN 0.694 nan 8.270 nan 0.000 0.417 72 M N 1.484 121.001 119.600 -0.138 0.000 2.422 72 M HA 0.339 4.819 4.480 -0.000 0.000 0.200 72 M C -2.363 173.823 176.300 -0.190 0.000 0.964 72 M CA -0.092 55.050 55.300 -0.264 0.000 0.916 72 M CB 0.941 33.376 32.600 -0.275 0.000 2.643 72 M HN 0.230 nan 8.290 nan 0.000 0.429 73 I N 4.516 124.986 120.570 -0.167 0.000 2.352 73 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 73 I C 0.380 176.441 176.117 -0.093 0.000 1.036 73 I CA -0.482 60.770 61.300 -0.080 0.000 1.336 73 I CB 0.811 38.816 38.000 0.008 0.000 1.407 73 I HN 0.570 nan 8.210 nan 0.000 0.497 74 R N 7.031 127.440 120.500 -0.151 0.000 2.490 74 R HA 0.271 4.611 4.340 -0.000 0.000 0.278 74 R C -2.168 173.822 176.300 -0.517 0.000 1.069 74 R CA -1.567 54.294 56.100 -0.399 0.000 1.080 74 R CB 0.238 30.214 30.300 -0.541 0.000 1.030 74 R HN 0.294 nan 8.270 nan 0.000 0.491 75 P HA 0.047 nan 4.420 nan 0.000 0.225 75 P C -1.070 175.933 177.300 -0.494 0.000 1.768 75 P CA 0.383 63.094 63.100 -0.649 0.000 0.943 75 P CB -0.242 30.896 31.700 -0.938 0.000 1.936 76 F N -0.820 119.098 119.950 -0.053 0.000 2.507 76 F HA 0.472 4.999 4.527 -0.000 0.000 0.327 76 F C 2.119 177.914 175.800 -0.009 0.000 1.068 76 F CA -1.336 56.645 58.000 -0.033 0.000 0.965 76 F CB 1.589 40.583 39.000 -0.011 0.000 1.192 76 F HN -0.134 nan 8.300 nan 0.000 0.476 77 R N 1.449 122.063 120.500 0.191 0.000 2.094 77 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 77 R C 1.990 178.344 176.300 0.089 0.000 1.137 77 R CA 1.940 58.098 56.100 0.097 0.000 0.943 77 R CB -0.563 29.771 30.300 0.057 0.000 0.850 77 R HN 0.877 nan 8.270 nan 0.000 0.433 78 A N 0.610 123.493 122.820 0.105 0.000 1.972 78 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 78 A C 1.928 179.556 177.584 0.075 0.000 1.169 78 A CA 1.474 53.549 52.037 0.064 0.000 0.635 78 A CB -0.337 18.691 19.000 0.045 0.000 0.810 78 A HN 0.527 nan 8.150 nan 0.000 0.446 79 E N -1.193 119.110 120.200 0.172 0.000 2.112 79 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 79 E C 2.024 178.719 176.600 0.159 0.000 0.979 79 E CA 1.193 57.717 56.400 0.206 0.000 0.814 79 E CB -0.131 29.738 29.700 0.281 0.000 0.762 79 E HN 0.553 nan 8.360 nan 0.000 0.460 80 T N 1.386 116.008 114.554 0.113 0.000 2.665 80 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 80 T C 1.581 176.296 174.700 0.025 0.000 1.035 80 T CA 1.231 63.371 62.100 0.067 0.000 1.151 80 T CB -0.121 68.773 68.868 0.043 0.000 0.862 80 T HN 0.107 nan 8.240 nan 0.000 0.438 81 E N 0.594 120.795 120.200 0.001 0.000 2.106 81 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 81 E C 2.283 178.830 176.600 -0.088 0.000 0.984 81 E CA 0.880 57.259 56.400 -0.035 0.000 0.806 81 E CB -0.257 29.423 29.700 -0.034 0.000 0.750 81 E HN 0.459 nan 8.360 nan 0.000 0.458 82 R N -0.721 119.684 120.500 -0.158 0.000 2.093 82 R HA -0.083 4.257 4.340 -0.000 0.000 0.224 82 R C 1.383 177.434 176.300 -0.414 0.000 1.101 82 R CA 1.176 57.053 56.100 -0.371 0.000 0.979 82 R CB 0.075 29.999 30.300 -0.626 0.000 0.877 82 R HN 0.203 nan 8.270 nan 0.000 0.441 83 Y N -1.602 118.708 120.300 0.016 0.000 2.512 83 Y HA 0.394 4.944 4.550 -0.000 0.000 0.268 83 Y C 0.948 176.846 175.900 -0.004 0.000 1.102 83 Y CA -0.012 58.095 58.100 0.012 0.000 1.261 83 Y CB 1.647 40.124 38.460 0.028 0.000 1.250 83 Y HN 0.353 nan 8.280 nan 0.000 0.506 84 G N -0.352 108.526 108.800 0.131 0.000 2.306 84 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.262 84 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.262 84 G C -1.446 173.493 174.900 0.065 0.000 1.263 84 G CA -0.902 44.242 45.100 0.074 0.000 1.088 84 G HN 0.197 nan 8.290 nan 0.000 0.489 85 H N 0.999 120.033 119.070 -0.061 0.000 2.964 85 H HA 0.342 4.898 4.556 -0.000 0.000 0.328 85 H C 0.763 175.992 175.328 -0.165 0.000 1.030 85 H CA 0.813 56.761 56.048 -0.166 0.000 1.445 85 H CB -0.014 29.593 29.762 -0.258 0.000 1.449 85 H HN 0.594 nan 8.280 nan 0.000 0.581 86 Y N 2.142 122.395 120.300 -0.078 0.000 2.811 86 Y HA 0.034 4.584 4.550 -0.000 0.000 0.334 86 Y C 0.715 176.648 175.900 0.054 0.000 1.247 86 Y CA -0.533 57.539 58.100 -0.046 0.000 1.526 86 Y CB -0.045 38.320 38.460 -0.158 0.000 1.284 86 Y HN 0.349 nan 8.280 nan 0.000 0.586 87 S N 1.984 117.713 115.700 0.048 0.000 2.558 87 S HA 0.266 4.736 4.470 -0.000 0.000 0.287 87 S C -0.304 174.272 174.600 -0.041 0.000 1.321 87 S CA -0.531 57.620 58.200 -0.081 0.000 1.048 87 S CB 0.367 63.422 63.200 -0.242 0.000 0.844 87 S HN 0.573 nan 8.310 nan 0.000 0.512 88 V N 2.709 122.565 119.914 -0.097 0.000 2.680 88 V HA 0.455 4.575 4.120 -0.000 0.000 0.309 88 V C 1.004 177.060 176.094 -0.065 0.000 1.052 88 V CA -0.404 61.861 62.300 -0.057 0.000 0.908 88 V CB 1.577 33.345 31.823 -0.093 0.000 1.001 88 V HN 1.025 nan 8.190 nan 0.000 0.431 89 A N 3.507 126.315 122.820 -0.020 0.000 1.958 89 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 89 A C 2.145 179.734 177.584 0.009 0.000 1.178 89 A CA 2.492 54.552 52.037 0.037 0.000 0.642 89 A CB -0.962 18.066 19.000 0.046 0.000 0.816 89 A HN 1.255 nan 8.150 nan 0.000 0.453 90 G N -0.877 107.895 108.800 -0.047 0.000 2.470 90 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 90 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 90 G C 1.335 176.155 174.900 -0.133 0.000 1.121 90 G CA 0.854 45.893 45.100 -0.101 0.000 0.766 90 G HN 0.715 nan 8.290 nan 0.000 0.553 91 E N 0.651 120.797 120.200 -0.090 0.000 2.152 91 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 91 E C 2.145 178.725 176.600 -0.033 0.000 0.983 91 E CA 1.160 57.509 56.400 -0.085 0.000 0.818 91 E CB 0.025 29.680 29.700 -0.076 0.000 0.758 91 E HN 0.551 nan 8.360 nan 0.000 0.467 92 S N 0.005 115.739 115.700 0.057 0.000 2.568 92 S HA 0.131 4.601 4.470 -0.000 0.000 0.232 92 S C 1.654 176.295 174.600 0.069 0.000 0.975 92 S CA -0.354 57.955 58.200 0.181 0.000 0.949 92 S CB 0.579 64.084 63.200 0.508 0.000 0.829 92 S HN -0.061 nan 8.310 nan 0.000 0.479 93 V N 0.790 120.638 119.914 -0.110 0.000 2.568 93 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 93 V C 1.011 177.001 176.094 -0.174 0.000 1.072 93 V CA 1.639 63.803 62.300 -0.228 0.000 1.084 93 V CB -0.747 30.826 31.823 -0.417 0.000 0.676 93 V HN 0.663 nan 8.190 nan 0.000 0.469 94 Y N -1.266 119.051 120.300 0.030 0.000 2.607 94 Y HA 0.337 4.887 4.550 -0.000 0.000 0.266 94 Y C 0.279 176.311 175.900 0.220 0.000 1.178 94 Y CA -1.599 56.563 58.100 0.104 0.000 1.226 94 Y CB -0.318 38.147 38.460 0.007 0.000 1.144 94 Y HN 0.244 nan 8.280 nan 0.000 0.528 95 D N 0.768 121.316 120.400 0.247 0.000 2.483 95 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 95 D C -0.151 176.207 176.300 0.096 0.000 1.173 95 D CA 0.129 54.294 54.000 0.275 0.000 0.964 95 D CB -0.275 40.703 40.800 0.296 0.000 1.046 95 D HN 0.324 nan 8.370 nan 0.000 0.517 96 H N 3.439 122.636 119.070 0.212 0.000 2.641 96 H HA 0.276 4.832 4.556 -0.000 0.000 0.295 96 H C -1.854 173.539 175.328 0.108 0.000 1.070 96 H CA -1.453 54.685 56.048 0.150 0.000 1.257 96 H CB 1.030 30.872 29.762 0.134 0.000 1.393 96 H HN 0.260 nan 8.280 nan 0.000 0.464 97 P HA 0.154 nan 4.420 nan 0.000 0.283 97 P C -0.032 177.332 177.300 0.106 0.000 1.271 97 P CA -0.837 62.342 63.100 0.132 0.000 0.841 97 P CB 1.033 32.789 31.700 0.094 0.000 1.122 98 F N -0.045 119.851 119.950 -0.090 0.000 2.553 98 F HA 0.265 4.792 4.527 -0.000 0.000 0.356 98 F C -0.044 175.754 175.800 -0.004 0.000 1.142 98 F CA -0.208 57.727 58.000 -0.109 0.000 1.322 98 F CB 0.077 38.804 39.000 -0.455 0.000 1.126 98 F HN 0.064 nan 8.300 nan 0.000 0.599 99 L N 3.921 125.100 121.223 -0.073 0.000 3.255 99 L HA 0.209 4.549 4.340 -0.000 0.000 0.293 99 L C -0.776 176.215 176.870 0.202 0.000 1.302 99 L CA -0.610 54.186 54.840 -0.073 0.000 0.977 99 L CB -0.224 41.895 42.059 0.101 0.000 1.390 99 L HN 0.612 nan 8.230 nan 0.000 0.588 100 W N 1.286 122.597 121.300 0.018 0.000 2.170 100 W HA 0.333 4.993 4.660 -0.000 0.000 0.342 100 W C 1.197 177.741 176.519 0.043 0.000 1.294 100 W CA -0.656 56.775 57.345 0.144 0.000 1.246 100 W CB -0.072 29.616 29.460 0.379 0.000 1.156 100 W HN 0.080 nan 8.180 nan 0.000 0.572 101 G N 0.521 109.501 108.800 0.300 0.000 2.535 101 G HA2 0.398 4.358 3.960 -0.000 0.000 0.282 101 G HA3 0.398 4.358 3.960 -0.000 0.000 0.282 101 G C 0.363 175.379 174.900 0.193 0.000 1.350 101 G CA 0.078 45.291 45.100 0.189 0.000 1.039 101 G HN 0.551 nan 8.290 nan 0.000 0.509 102 S N -2.525 113.253 115.700 0.131 0.000 2.684 102 S HA 0.324 4.794 4.470 -0.000 0.000 0.268 102 S C 0.419 175.076 174.600 0.095 0.000 1.075 102 S CA -0.070 58.205 58.200 0.125 0.000 1.184 102 S CB 0.472 63.740 63.200 0.113 0.000 1.129 102 S HN 0.413 nan 8.310 nan 0.000 0.630 103 K N 1.011 121.457 120.400 0.078 0.000 2.435 103 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 103 K C -1.277 175.356 176.600 0.055 0.000 0.954 103 K CA -0.616 55.706 56.287 0.059 0.000 0.820 103 K CB 1.942 34.463 32.500 0.035 0.000 1.292 103 K HN 0.076 nan 8.250 nan 0.000 0.436 104 R N 1.947 122.479 120.500 0.053 0.000 2.587 104 R HA 0.185 4.525 4.340 -0.000 0.000 0.283 104 R C 0.344 176.657 176.300 0.022 0.000 1.472 104 R CA -0.175 55.956 56.100 0.051 0.000 1.578 104 R CB 0.855 31.217 30.300 0.103 0.000 1.130 104 R HN 0.626 nan 8.270 nan 0.000 0.602 105 T N -0.486 114.042 114.554 -0.043 0.000 2.812 105 T HA -0.035 4.315 4.350 -0.000 0.000 0.264 105 T C 1.136 175.804 174.700 -0.053 0.000 1.042 105 T CA 1.357 63.431 62.100 -0.045 0.000 1.140 105 T CB 0.199 69.027 68.868 -0.066 0.000 0.870 105 T HN 0.587 nan 8.240 nan 0.000 0.445 106 G N 1.416 110.099 108.800 -0.194 0.000 2.521 106 G HA2 0.580 4.540 3.960 -0.000 0.000 0.323 106 G HA3 0.580 4.540 3.960 -0.000 0.000 0.323 106 G C -2.896 172.110 174.900 0.177 0.000 1.211 106 G CA -1.532 43.535 45.100 -0.055 0.000 0.979 106 G HN 0.047 nan 8.290 nan 0.000 0.490 107 P HA 0.113 nan 4.420 nan 0.000 0.274 107 P C -0.306 177.181 177.300 0.312 0.000 1.256 107 P CA -0.562 62.775 63.100 0.395 0.000 0.795 107 P CB 0.652 32.622 31.700 0.451 0.000 1.038 108 D N 0.554 120.914 120.400 -0.067 0.000 2.414 108 D HA 0.018 4.658 4.640 -0.000 0.000 0.242 108 D C 0.340 176.525 176.300 -0.191 0.000 1.129 108 D CA 0.298 54.087 54.000 -0.351 0.000 0.885 108 D CB 0.555 40.718 40.800 -1.063 0.000 1.198 108 D HN 0.268 nan 8.370 nan 0.000 0.437 109 L N 3.028 124.200 121.223 -0.085 0.000 2.808 109 L HA 0.190 4.530 4.340 -0.000 0.000 0.246 109 L C 2.136 178.957 176.870 -0.080 0.000 1.153 109 L CA -0.298 54.510 54.840 -0.053 0.000 0.956 109 L CB 0.224 42.252 42.059 -0.051 0.000 1.270 109 L HN 0.406 nan 8.230 nan 0.000 0.528 110 A N 0.747 123.502 122.820 -0.108 0.000 2.024 110 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 110 A C 1.832 179.374 177.584 -0.069 0.000 1.164 110 A CA 1.354 53.336 52.037 -0.093 0.000 0.643 110 A CB -0.163 18.767 19.000 -0.117 0.000 0.806 110 A HN 0.434 nan 8.150 nan 0.000 0.451 111 R N -0.479 119.999 120.500 -0.036 0.000 2.734 111 R HA 0.191 4.531 4.340 -0.000 0.000 0.395 111 R C 0.810 177.130 176.300 0.032 0.000 1.096 111 R CA 0.453 56.550 56.100 -0.006 0.000 1.071 111 R CB 0.628 30.936 30.300 0.015 0.000 1.348 111 R HN 0.353 nan 8.270 nan 0.000 0.600 112 V N -1.985 117.958 119.914 0.048 0.000 3.026 112 V HA -0.025 4.095 4.120 -0.000 0.000 0.265 112 V C 1.685 177.845 176.094 0.109 0.000 1.121 112 V CA 1.126 63.516 62.300 0.150 0.000 1.142 112 V CB -1.153 30.791 31.823 0.202 0.000 0.730 112 V HN 0.547 nan 8.190 nan 0.000 0.503 113 G N 1.409 110.218 108.800 0.015 0.000 2.700 113 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.350 113 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.350 113 G C 0.902 175.816 174.900 0.023 0.000 1.250 113 G CA 0.824 45.922 45.100 -0.004 0.000 0.978 113 G HN 1.606 nan 8.290 nan 0.000 0.551 114 G N -1.001 107.802 108.800 0.006 0.000 4.144 114 G HA2 0.469 4.429 3.960 -0.000 0.000 0.297 114 G HA3 0.469 4.429 3.960 -0.000 0.000 0.297 114 G C 1.197 176.072 174.900 -0.043 0.000 1.090 114 G CA 0.672 45.784 45.100 0.020 0.000 0.870 114 G HN 0.446 nan 8.290 nan 0.000 0.532 115 R N -0.414 120.023 120.500 -0.105 0.000 2.148 115 R HA 0.027 4.367 4.340 -0.000 0.000 0.227 115 R C -0.294 175.596 176.300 -0.683 0.000 1.103 115 R CA 0.850 56.700 56.100 -0.416 0.000 0.983 115 R CB -0.047 29.912 30.300 -0.567 0.000 0.874 115 R HN 0.487 nan 8.270 nan 0.000 0.451 116 Y N -0.840 119.382 120.300 -0.130 0.000 2.536 116 Y HA 0.194 4.744 4.550 -0.000 0.000 0.347 116 Y C 0.399 176.288 175.900 -0.019 0.000 1.000 116 Y CA -1.316 56.630 58.100 -0.255 0.000 1.051 116 Y CB 1.263 39.322 38.460 -0.669 0.000 1.259 116 Y HN -0.137 nan 8.280 nan 0.000 0.468 117 S N -0.129 115.675 115.700 0.172 0.000 2.579 117 S HA 0.026 4.496 4.470 -0.000 0.000 0.275 117 S C 0.310 175.098 174.600 0.314 0.000 1.345 117 S CA -0.513 57.810 58.200 0.204 0.000 1.031 117 S CB 0.788 64.085 63.200 0.162 0.000 0.892 117 S HN 0.674 nan 8.310 nan 0.000 0.529 118 D N 1.340 121.900 120.400 0.266 0.000 2.133 118 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 118 D C 1.304 177.746 176.300 0.237 0.000 0.997 118 D CA 1.519 55.679 54.000 0.266 0.000 0.840 118 D CB -0.379 40.518 40.800 0.162 0.000 0.947 118 D HN 0.631 nan 8.370 nan 0.000 0.452 119 D N -0.716 119.795 120.400 0.185 0.000 2.123 119 D HA -0.150 4.489 4.640 -0.000 0.000 0.196 119 D C 1.861 178.253 176.300 0.152 0.000 0.992 119 D CA 0.597 54.679 54.000 0.137 0.000 0.833 119 D CB -0.422 40.445 40.800 0.112 0.000 0.954 119 D HN 0.361 nan 8.370 nan 0.000 0.455 120 W N 1.213 122.528 121.300 0.026 0.000 2.355 120 W HA -0.183 4.477 4.660 -0.000 0.000 0.309 120 W C 2.473 178.976 176.519 -0.027 0.000 1.206 120 W CA 1.419 58.747 57.345 -0.029 0.000 1.284 120 W CB -0.322 29.086 29.460 -0.087 0.000 1.145 120 W HN 0.089 nan 8.180 nan 0.000 0.502 121 H N 0.092 119.362 119.070 0.334 0.000 2.421 121 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 121 H C 2.242 177.567 175.328 -0.006 0.000 1.087 121 H CA 1.951 58.110 56.048 0.186 0.000 1.330 121 H CB -0.199 29.705 29.762 0.236 0.000 1.388 121 H HN 0.272 nan 8.280 nan 0.000 0.526 122 R N 0.131 120.702 120.500 0.117 0.000 2.066 122 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 122 R C 2.584 178.864 176.300 -0.035 0.000 1.131 122 R CA 0.967 57.092 56.100 0.042 0.000 0.955 122 R CB -0.193 30.130 30.300 0.038 0.000 0.851 122 R HN 0.193 nan 8.270 nan 0.000 0.432 123 A N 0.806 123.555 122.820 -0.118 0.000 1.908 123 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 123 A C 2.054 179.510 177.584 -0.214 0.000 1.181 123 A CA 1.625 53.561 52.037 -0.169 0.000 0.627 123 A CB -0.814 18.044 19.000 -0.237 0.000 0.818 123 A HN 0.460 nan 8.150 nan 0.000 0.445 124 H N -0.579 118.172 119.070 -0.532 0.000 2.372 124 H HA 0.092 4.648 4.556 -0.000 0.000 0.301 124 H C 1.939 177.103 175.328 -0.274 0.000 1.065 124 H CA 1.324 56.992 56.048 -0.634 0.000 1.364 124 H CB -0.110 28.807 29.762 -1.408 0.000 1.406 124 H HN 0.401 nan 8.280 nan 0.000 0.521 125 L N 0.043 121.083 121.223 -0.304 0.000 2.093 125 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 125 L C 2.520 179.288 176.870 -0.169 0.000 1.085 125 L CA 1.147 55.851 54.840 -0.228 0.000 0.755 125 L CB -0.553 41.442 42.059 -0.106 0.000 0.904 125 L HN 0.267 nan 8.230 nan 0.000 0.435 126 Y N 0.370 120.542 120.300 -0.215 0.000 2.224 126 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 126 Y C 1.055 176.840 175.900 -0.192 0.000 1.146 126 Y CA 1.505 59.493 58.100 -0.187 0.000 1.182 126 Y CB 0.257 38.633 38.460 -0.140 0.000 0.983 126 Y HN 0.219 nan 8.280 nan 0.000 0.524 127 N N -1.322 117.316 118.700 -0.103 0.000 3.321 127 N HA 0.097 4.837 4.740 -0.000 0.000 0.217 127 N C -2.765 172.656 175.510 -0.148 0.000 1.405 127 N CA -0.874 52.096 53.050 -0.134 0.000 0.799 127 N CB 1.017 39.496 38.487 -0.014 0.000 1.619 127 N HN -0.212 nan 8.380 nan 0.000 0.648 128 P HA -0.088 nan 4.420 nan 0.000 0.216 128 P C 1.196 178.494 177.300 -0.003 0.000 1.150 128 P CA 0.912 63.892 63.100 -0.199 0.000 0.837 128 P CB 0.292 31.854 31.700 -0.230 0.000 0.786 129 R N -0.586 119.904 120.500 -0.016 0.000 2.159 129 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 129 R C 2.010 178.323 176.300 0.021 0.000 1.131 129 R CA 1.063 57.173 56.100 0.017 0.000 0.982 129 R CB -1.369 28.932 30.300 0.001 0.000 0.868 129 R HN 0.133 nan 8.270 nan 0.000 0.453 130 N N -1.021 117.681 118.700 0.002 0.000 2.381 130 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 130 N C 0.740 176.255 175.510 0.009 0.000 1.025 130 N CA 0.961 54.014 53.050 0.005 0.000 0.888 130 N CB 0.432 38.919 38.487 -0.000 0.000 0.965 130 N HN 0.054 nan 8.380 nan 0.000 0.438 131 V N -1.757 118.167 119.914 0.016 0.000 3.359 131 V HA 0.242 4.362 4.120 -0.000 0.000 0.245 131 V C 0.094 176.268 176.094 0.134 0.000 1.247 131 V CA 0.114 62.442 62.300 0.047 0.000 1.145 131 V CB 1.163 32.939 31.823 -0.079 0.000 0.906 131 V HN -0.106 nan 8.190 nan 0.000 0.464 132 V N 3.299 123.299 119.914 0.143 0.000 2.320 132 V HA 0.286 4.406 4.120 -0.000 0.000 0.268 132 V C -1.410 174.751 176.094 0.110 0.000 1.021 132 V CA -1.054 61.341 62.300 0.159 0.000 0.813 132 V CB 1.402 33.358 31.823 0.220 0.000 1.054 132 V HN 0.225 nan 8.190 nan 0.000 0.444 133 P HA -0.210 nan 4.420 nan 0.000 0.217 133 P C 0.834 178.166 177.300 0.054 0.000 1.148 133 P CA 1.480 64.615 63.100 0.058 0.000 0.834 133 P CB 0.395 32.125 31.700 0.050 0.000 0.783 134 E N -0.513 119.726 120.200 0.065 0.000 2.437 134 E HA 0.118 4.468 4.350 -0.000 0.000 0.195 134 E C 0.260 176.901 176.600 0.067 0.000 1.029 134 E CA -0.350 56.084 56.400 0.057 0.000 0.948 134 E CB -0.325 29.406 29.700 0.052 0.000 1.082 134 E HN -0.021 nan 8.360 nan 0.000 0.456 135 S N 0.879 116.628 115.700 0.082 0.000 2.585 135 S HA 0.153 4.623 4.470 -0.000 0.000 0.273 135 S C 0.766 175.405 174.600 0.066 0.000 1.339 135 S CA -0.366 57.894 58.200 0.100 0.000 1.028 135 S CB 0.717 63.998 63.200 0.136 0.000 0.906 135 S HN 0.028 nan 8.310 nan 0.000 0.528 136 K N 2.615 123.055 120.400 0.066 0.000 2.358 136 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 136 K C 0.453 177.074 176.600 0.035 0.000 1.030 136 K CA -0.078 56.232 56.287 0.039 0.000 1.097 136 K CB -0.221 32.298 32.500 0.031 0.000 0.862 136 K HN 0.711 nan 8.250 nan 0.000 0.534 137 M N 2.921 122.559 119.600 0.063 0.000 2.248 137 M HA 0.068 4.548 4.480 -0.000 0.000 0.345 137 M C -2.229 174.082 176.300 0.019 0.000 1.243 137 M CA -1.155 54.194 55.300 0.080 0.000 1.090 137 M CB 0.559 33.242 32.600 0.139 0.000 1.683 137 M HN -0.213 nan 8.290 nan 0.000 0.450 138 P HA 0.085 nan 4.420 nan 0.000 0.269 138 P C -1.208 175.913 177.300 -0.298 0.000 1.209 138 P CA -0.117 62.878 63.100 -0.176 0.000 0.776 138 P CB 0.623 32.138 31.700 -0.309 0.000 0.876 139 S N 1.455 116.934 115.700 -0.368 0.000 2.548 139 S HA 0.191 4.661 4.470 -0.000 0.000 0.277 139 S C -0.295 173.794 174.600 -0.851 0.000 1.315 139 S CA 0.112 58.048 58.200 -0.441 0.000 1.050 139 S CB -0.193 62.796 63.200 -0.352 0.000 0.918 139 S HN 0.331 nan 8.310 nan 0.000 0.497 140 Y N 2.463 122.324 120.300 -0.732 0.000 2.557 140 Y HA 0.268 4.818 4.550 -0.000 0.000 0.352 140 Y C -1.597 173.583 175.900 -1.200 0.000 0.918 140 Y CA -1.789 55.545 58.100 -1.276 0.000 1.232 140 Y CB 0.519 38.479 38.460 -0.833 0.000 1.235 140 Y HN 0.568 nan 8.280 nan 0.000 0.596 141 P HA -0.156 nan 4.420 nan 0.000 0.223 141 P C 1.111 178.260 177.300 -0.252 0.000 1.151 141 P CA 1.261 63.906 63.100 -0.757 0.000 0.787 141 P CB -0.091 31.018 31.700 -0.985 0.000 0.788 142 W N 0.346 121.608 121.300 -0.064 0.000 2.421 142 W HA -0.028 4.632 4.660 -0.000 0.000 0.270 142 W C 1.759 178.308 176.519 0.050 0.000 1.233 142 W CA 0.123 57.470 57.345 0.003 0.000 1.226 142 W CB -2.028 27.428 29.460 -0.008 0.000 1.121 142 W HN -0.228 nan 8.180 nan 0.000 0.579 143 L N 0.769 121.880 121.223 -0.187 0.000 2.187 143 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 143 L C 2.275 179.176 176.870 0.051 0.000 1.100 143 L CA 1.006 55.821 54.840 -0.041 0.000 0.765 143 L CB -0.798 41.178 42.059 -0.138 0.000 0.904 143 L HN 0.018 nan 8.230 nan 0.000 0.437 144 V N -0.585 119.377 119.914 0.080 0.000 2.649 144 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 144 V C 1.993 178.151 176.094 0.107 0.000 1.054 144 V CA 1.247 63.610 62.300 0.106 0.000 1.073 144 V CB -0.261 31.658 31.823 0.160 0.000 0.699 144 V HN 0.456 nan 8.190 nan 0.000 0.463 145 E N 0.265 120.547 120.200 0.137 0.000 2.481 145 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 145 E C 0.019 176.684 176.600 0.108 0.000 1.047 145 E CA 0.013 56.486 56.400 0.123 0.000 0.867 145 E CB 0.059 29.845 29.700 0.144 0.000 0.858 145 E HN 0.533 nan 8.360 nan 0.000 0.513 146 N N 0.885 119.656 118.700 0.118 0.000 2.399 146 N HA 0.216 4.956 4.740 -0.000 0.000 0.295 146 N C -0.913 174.641 175.510 0.073 0.000 1.048 146 N CA -0.095 53.016 53.050 0.102 0.000 0.886 146 N CB 1.894 40.464 38.487 0.138 0.000 1.185 146 N HN -0.206 nan 8.380 nan 0.000 0.487 147 T N 1.713 116.301 114.554 0.056 0.000 2.797 147 T HA 0.434 4.784 4.350 -0.000 0.000 0.279 147 T C 0.463 175.184 174.700 0.034 0.000 0.991 147 T CA -0.583 61.542 62.100 0.042 0.000 0.979 147 T CB 0.806 69.694 68.868 0.033 0.000 0.943 147 T HN 0.149 nan 8.240 nan 0.000 0.444 148 L N 3.798 125.039 121.223 0.030 0.000 2.410 148 L HA 0.231 4.571 4.340 -0.000 0.000 0.273 148 L C 1.423 178.301 176.870 0.014 0.000 1.152 148 L CA -0.401 54.452 54.840 0.020 0.000 0.855 148 L CB 0.542 42.611 42.059 0.017 0.000 1.129 148 L HN 0.761 nan 8.230 nan 0.000 0.463 149 D N 0.983 121.389 120.400 0.009 0.000 2.367 149 D HA 0.012 4.652 4.640 -0.000 0.000 0.207 149 D C 1.281 177.580 176.300 -0.001 0.000 1.034 149 D CA 0.653 54.656 54.000 0.005 0.000 0.861 149 D CB 0.412 41.214 40.800 0.003 0.000 0.943 149 D HN 0.733 nan 8.370 nan 0.000 0.515 150 G N 1.810 110.608 108.800 -0.005 0.000 2.153 150 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.252 150 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.252 150 G C 0.898 175.787 174.900 -0.018 0.000 0.994 150 G CA 0.763 45.855 45.100 -0.012 0.000 0.698 150 G HN 0.520 nan 8.290 nan 0.000 0.521 151 K N -0.165 120.226 120.400 -0.015 0.000 2.020 151 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 151 K C 1.475 178.060 176.600 -0.025 0.000 1.050 151 K CA 1.924 58.201 56.287 -0.017 0.000 0.929 151 K CB -0.116 32.376 32.500 -0.013 0.000 0.714 151 K HN 0.330 nan 8.250 nan 0.000 0.443 152 D N -0.637 119.746 120.400 -0.028 0.000 2.360 152 D HA 0.011 4.651 4.640 -0.000 0.000 0.210 152 D C 1.401 177.670 176.300 -0.052 0.000 1.047 152 D CA 0.414 54.392 54.000 -0.036 0.000 0.854 152 D CB 0.292 41.074 40.800 -0.030 0.000 0.936 152 D HN 0.252 nan 8.370 nan 0.000 0.514 153 T N 0.761 115.282 114.554 -0.055 0.000 2.665 153 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 153 T C 2.121 176.754 174.700 -0.112 0.000 1.035 153 T CA 1.628 63.680 62.100 -0.080 0.000 1.151 153 T CB -0.253 68.574 68.868 -0.068 0.000 0.862 153 T HN 0.217 nan 8.240 nan 0.000 0.438 154 A N 1.914 124.681 122.820 -0.089 0.000 1.873 154 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 154 A C 2.308 179.832 177.584 -0.100 0.000 1.193 154 A CA 2.148 54.128 52.037 -0.095 0.000 0.629 154 A CB -0.663 18.299 19.000 -0.062 0.000 0.826 154 A HN 0.491 nan 8.150 nan 0.000 0.447 155 K N -0.331 120.024 120.400 -0.075 0.000 2.032 155 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 155 K C 2.160 178.712 176.600 -0.080 0.000 1.048 155 K CA 1.885 58.133 56.287 -0.065 0.000 0.927 155 K CB -0.189 32.283 32.500 -0.047 0.000 0.712 155 K HN 0.477 nan 8.250 nan 0.000 0.441 156 K N 0.261 120.607 120.400 -0.091 0.000 2.032 156 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 156 K C 2.175 178.692 176.600 -0.138 0.000 1.048 156 K CA 1.777 58.008 56.287 -0.093 0.000 0.927 156 K CB -0.134 32.313 32.500 -0.088 0.000 0.712 156 K HN 0.137 nan 8.250 nan 0.000 0.441 157 M N 0.463 119.907 119.600 -0.260 0.000 2.132 157 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 157 M C 2.258 178.444 176.300 -0.191 0.000 1.065 157 M CA 1.416 56.433 55.300 -0.472 0.000 1.122 157 M CB -0.127 31.988 32.600 -0.808 0.000 1.365 157 M HN 0.050 nan 8.290 nan 0.000 0.411 158 S N 0.861 116.484 115.700 -0.129 0.000 2.359 158 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 158 S C 2.116 176.694 174.600 -0.037 0.000 1.035 158 S CA 1.481 59.647 58.200 -0.058 0.000 1.018 158 S CB -0.601 62.567 63.200 -0.053 0.000 0.876 158 S HN 0.580 nan 8.310 nan 0.000 0.448 159 A N 1.434 124.225 122.820 -0.049 0.000 1.883 159 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 159 A C 2.185 179.738 177.584 -0.051 0.000 1.186 159 A CA 1.384 53.394 52.037 -0.044 0.000 0.624 159 A CB -0.807 18.167 19.000 -0.044 0.000 0.822 159 A HN 0.448 nan 8.150 nan 0.000 0.444 160 L N -1.167 120.040 121.223 -0.027 0.000 2.093 160 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 160 L C 2.748 179.630 176.870 0.020 0.000 1.085 160 L CA 1.571 56.402 54.840 -0.015 0.000 0.755 160 L CB -0.410 41.747 42.059 0.163 0.000 0.904 160 L HN 0.493 nan 8.230 nan 0.000 0.435 161 R N 0.447 121.008 120.500 0.101 0.000 2.073 161 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 161 R C 2.380 178.685 176.300 0.009 0.000 1.134 161 R CA 1.721 57.865 56.100 0.073 0.000 0.952 161 R CB -0.297 30.061 30.300 0.097 0.000 0.850 161 R HN 0.235 nan 8.270 nan 0.000 0.433 162 M N 0.496 120.092 119.600 -0.006 0.000 2.195 162 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 162 M C 1.306 177.586 176.300 -0.033 0.000 1.066 162 M CA 1.579 56.868 55.300 -0.019 0.000 1.089 162 M CB 0.101 32.686 32.600 -0.025 0.000 1.377 162 M HN 0.275 nan 8.290 nan 0.000 0.411 163 L N -1.056 120.123 121.223 -0.074 0.000 2.611 163 L HA 0.183 4.523 4.340 -0.000 0.000 0.229 163 L C 1.321 178.187 176.870 -0.008 0.000 1.137 163 L CA 0.434 55.211 54.840 -0.106 0.000 0.901 163 L CB -0.029 41.801 42.059 -0.382 0.000 1.098 163 L HN 0.665 nan 8.230 nan 0.000 0.456 164 G N -0.729 108.080 108.800 0.015 0.000 2.316 164 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.203 164 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.203 164 G C 0.255 175.179 174.900 0.040 0.000 0.999 164 G CA -0.197 44.945 45.100 0.070 0.000 0.649 164 G HN 0.004 nan 8.290 nan 0.000 0.489 165 V N 3.261 123.152 119.914 -0.037 0.000 2.446 165 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 165 V C -1.229 174.635 176.094 -0.385 0.000 1.030 165 V CA -0.408 61.684 62.300 -0.346 0.000 1.033 165 V CB 0.951 32.570 31.823 -0.340 0.000 0.993 165 V HN 0.293 nan 8.190 nan 0.000 0.477 166 P HA 0.154 nan 4.420 nan 0.000 0.230 166 P C -0.586 176.536 177.300 -0.297 0.000 1.791 166 P CA -0.220 62.716 63.100 -0.274 0.000 1.020 166 P CB -0.389 31.193 31.700 -0.197 0.000 1.977 167 Y N 1.029 121.250 120.300 -0.131 0.000 2.425 167 Y HA 0.092 4.642 4.550 -0.000 0.000 0.331 167 Y C 2.028 177.894 175.900 -0.058 0.000 1.157 167 Y CA 0.025 58.071 58.100 -0.089 0.000 1.372 167 Y CB 0.581 38.997 38.460 -0.072 0.000 1.253 167 Y HN 0.166 nan 8.280 nan 0.000 0.536 168 T N -1.038 113.591 114.554 0.125 0.000 2.849 168 T HA 0.097 4.447 4.350 -0.000 0.000 0.284 168 T C 1.004 175.740 174.700 0.061 0.000 1.004 168 T CA -0.744 61.394 62.100 0.064 0.000 1.021 168 T CB 1.292 70.184 68.868 0.040 0.000 1.013 168 T HN 0.711 nan 8.240 nan 0.000 0.527 169 E N 0.462 120.682 120.200 0.033 0.000 2.118 169 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 169 E C 1.911 178.521 176.600 0.017 0.000 0.992 169 E CA 1.395 57.807 56.400 0.020 0.000 0.804 169 E CB -0.296 29.411 29.700 0.012 0.000 0.741 169 E HN 0.802 nan 8.360 nan 0.000 0.458 170 E N 0.512 120.725 120.200 0.022 0.000 2.085 170 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 170 E C 1.674 178.289 176.600 0.024 0.000 0.994 170 E CA 1.442 57.854 56.400 0.020 0.000 0.801 170 E CB -0.208 29.505 29.700 0.022 0.000 0.743 170 E HN 0.318 nan 8.360 nan 0.000 0.453 171 D N -0.064 120.362 120.400 0.045 0.000 2.084 171 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 171 D C 2.061 178.357 176.300 -0.007 0.000 0.990 171 D CA 0.948 54.982 54.000 0.056 0.000 0.826 171 D CB -0.258 40.640 40.800 0.164 0.000 0.971 171 D HN 0.179 nan 8.370 nan 0.000 0.453 172 I N 1.483 122.038 120.570 -0.024 0.000 2.113 172 I HA -0.161 4.009 4.170 -0.000 0.000 0.238 172 I C 1.165 177.256 176.117 -0.044 0.000 1.070 172 I CA 0.505 61.765 61.300 -0.067 0.000 1.332 172 I CB -0.409 37.556 38.000 -0.060 0.000 1.044 172 I HN -0.129 nan 8.210 nan 0.000 0.402 173 A N 1.300 124.107 122.820 -0.022 0.000 2.561 173 A HA 0.297 4.617 4.320 -0.000 0.000 0.251 173 A C 1.382 178.958 177.584 -0.013 0.000 1.062 173 A CA 0.613 52.641 52.037 -0.015 0.000 0.761 173 A CB -0.930 18.066 19.000 -0.006 0.000 0.986 173 A HN 0.854 nan 8.150 nan 0.000 0.510 174 G N 1.160 109.951 108.800 -0.015 0.000 2.249 174 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.273 174 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.273 174 G C 0.943 175.835 174.900 -0.013 0.000 1.036 174 G CA 0.904 45.998 45.100 -0.011 0.000 0.824 174 G HN 2.031 nan 8.290 nan 0.000 0.504 175 A N -0.434 122.369 122.820 -0.029 0.000 2.014 175 A HA 0.211 4.531 4.320 -0.000 0.000 0.218 175 A C 2.188 179.754 177.584 -0.030 0.000 1.163 175 A CA 1.966 53.981 52.037 -0.038 0.000 0.652 175 A CB -0.305 18.646 19.000 -0.082 0.000 0.808 175 A HN 0.657 nan 8.150 nan 0.000 0.449 176 R N 0.834 121.317 120.500 -0.028 0.000 2.080 176 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 176 R C 1.127 177.422 176.300 -0.010 0.000 1.137 176 R CA 2.127 58.215 56.100 -0.020 0.000 0.943 176 R CB -0.367 29.921 30.300 -0.019 0.000 0.846 176 R HN 0.587 nan 8.270 nan 0.000 0.431 177 D N -0.391 120.006 120.400 -0.006 0.000 2.363 177 D HA -0.036 4.604 4.640 -0.000 0.000 0.226 177 D C 1.146 177.449 176.300 0.005 0.000 1.020 177 D CA 0.510 54.510 54.000 0.000 0.000 0.892 177 D CB 0.179 40.979 40.800 0.001 0.000 0.900 177 D HN 0.224 nan 8.370 nan 0.000 0.531 178 S N -0.190 115.513 115.700 0.005 0.000 2.489 178 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 178 S C 1.953 176.562 174.600 0.015 0.000 0.995 178 S CA 0.046 58.254 58.200 0.013 0.000 0.934 178 S CB 0.461 63.671 63.200 0.016 0.000 0.771 178 S HN 0.177 nan 8.310 nan 0.000 0.522 179 V N 0.925 120.844 119.914 0.008 0.000 3.219 179 V HA 0.205 4.325 4.120 -0.000 0.000 0.240 179 V C 0.531 176.630 176.094 0.009 0.000 1.222 179 V CA -0.041 62.264 62.300 0.009 0.000 1.181 179 V CB -0.347 31.476 31.823 0.000 0.000 0.941 179 V HN 0.335 nan 8.190 nan 0.000 0.471 180 N N 1.352 120.055 118.700 0.006 0.000 2.357 180 N HA 0.201 4.941 4.740 -0.000 0.000 0.257 180 N C 1.184 176.701 175.510 0.011 0.000 1.250 180 N CA 1.660 54.714 53.050 0.007 0.000 0.862 180 N CB 0.796 39.285 38.487 0.004 0.000 1.066 180 N HN 0.524 nan 8.380 nan 0.000 0.468 181 G N 2.441 111.249 108.800 0.014 0.000 2.253 181 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 181 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 181 G C 0.047 174.959 174.900 0.021 0.000 0.998 181 G CA 0.195 45.305 45.100 0.017 0.000 0.621 181 G HN 0.612 nan 8.290 nan 0.000 0.524 182 K N 2.046 122.459 120.400 0.021 0.000 2.295 182 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 182 K C 1.056 177.674 176.600 0.030 0.000 1.011 182 K CA 0.630 56.933 56.287 0.026 0.000 0.953 182 K CB 0.731 33.247 32.500 0.026 0.000 0.956 182 K HN 0.575 nan 8.250 nan 0.000 0.477 183 T N -1.645 112.930 114.554 0.034 0.000 2.899 183 T HA 0.151 4.501 4.350 -0.000 0.000 0.284 183 T C 1.223 175.949 174.700 0.043 0.000 1.004 183 T CA -0.620 61.505 62.100 0.042 0.000 1.043 183 T CB 1.122 70.017 68.868 0.045 0.000 1.013 183 T HN 0.491 nan 8.240 nan 0.000 0.518 184 E N 0.140 120.372 120.200 0.053 0.000 2.097 184 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 184 E C 1.849 178.471 176.600 0.037 0.000 1.000 184 E CA 1.396 57.827 56.400 0.052 0.000 0.804 184 E CB -0.235 29.514 29.700 0.081 0.000 0.740 184 E HN 0.725 nan 8.360 nan 0.000 0.454 185 M N 1.305 120.925 119.600 0.033 0.000 2.108 185 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 185 M C 1.209 177.530 176.300 0.034 0.000 1.066 185 M CA 1.702 57.016 55.300 0.023 0.000 1.107 185 M CB -0.095 32.524 32.600 0.031 0.000 1.356 185 M HN -0.081 nan 8.290 nan 0.000 0.406 186 D N 0.240 120.663 120.400 0.039 0.000 2.116 186 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 186 D C 1.986 178.313 176.300 0.045 0.000 0.998 186 D CA 2.021 56.046 54.000 0.042 0.000 0.836 186 D CB -0.497 40.327 40.800 0.039 0.000 0.951 186 D HN 0.538 nan 8.370 nan 0.000 0.449 187 A N 0.524 123.369 122.820 0.041 0.000 1.898 187 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 187 A C 2.179 179.800 177.584 0.063 0.000 1.181 187 A CA 1.746 53.810 52.037 0.045 0.000 0.620 187 A CB -0.544 18.473 19.000 0.028 0.000 0.819 187 A HN 0.173 nan 8.150 nan 0.000 0.442 188 M N -0.197 119.435 119.600 0.053 0.000 2.108 188 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 188 M C 1.894 178.231 176.300 0.062 0.000 1.066 188 M CA 1.804 57.150 55.300 0.077 0.000 1.107 188 M CB -0.486 32.131 32.600 0.028 0.000 1.356 188 M HN 0.123 nan 8.290 nan 0.000 0.406 189 V N 0.263 120.192 119.914 0.025 0.000 2.343 189 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 189 V C 2.553 178.638 176.094 -0.015 0.000 1.051 189 V CA 1.785 64.073 62.300 -0.019 0.000 1.036 189 V CB -1.590 30.260 31.823 0.044 0.000 0.654 189 V HN 0.646 nan 8.190 nan 0.000 0.451 190 A N -0.676 122.168 122.820 0.041 0.000 1.908 190 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 190 A C 2.175 179.801 177.584 0.070 0.000 1.181 190 A CA 2.257 54.329 52.037 0.058 0.000 0.627 190 A CB -0.802 18.244 19.000 0.077 0.000 0.818 190 A HN 0.647 nan 8.150 nan 0.000 0.445 191 Y N 0.646 120.919 120.300 -0.045 0.000 2.089 191 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 191 Y C 1.951 177.798 175.900 -0.089 0.000 1.139 191 Y CA 1.881 59.933 58.100 -0.080 0.000 1.123 191 Y CB -0.704 37.667 38.460 -0.148 0.000 0.980 191 Y HN 0.199 nan 8.280 nan 0.000 0.493 192 L N 0.235 121.234 121.223 -0.372 0.000 2.081 192 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 192 L C 2.376 179.058 176.870 -0.314 0.000 1.080 192 L CA 1.511 56.069 54.840 -0.470 0.000 0.754 192 L CB -0.647 41.142 42.059 -0.450 0.000 0.893 192 L HN 0.309 nan 8.230 nan 0.000 0.433 193 Q N -1.037 118.652 119.800 -0.184 0.000 2.472 193 Q HA -0.039 4.301 4.340 -0.000 0.000 0.208 193 Q C 2.070 178.041 176.000 -0.048 0.000 0.958 193 Q CA 0.802 56.566 55.803 -0.065 0.000 0.932 193 Q CB 0.166 28.905 28.738 0.002 0.000 1.007 193 Q HN 0.389 nan 8.270 nan 0.000 0.508 194 V N 0.012 119.880 119.914 -0.077 0.000 3.565 194 V HA 0.089 4.208 4.120 -0.000 0.000 0.260 194 V C 0.737 176.801 176.094 -0.049 0.000 1.231 194 V CA 0.082 62.373 62.300 -0.016 0.000 1.100 194 V CB 0.207 32.085 31.823 0.092 0.000 0.807 194 V HN 0.189 nan 8.190 nan 0.000 0.454 195 L N 1.849 122.981 121.223 -0.152 0.000 2.615 195 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 195 L C 1.561 178.383 176.870 -0.080 0.000 1.183 195 L CA 1.169 55.919 54.840 -0.149 0.000 0.933 195 L CB -0.388 41.508 42.059 -0.271 0.000 1.199 195 L HN 0.448 nan 8.230 nan 0.000 0.487 196 G N 1.685 110.450 108.800 -0.059 0.000 2.184 196 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 196 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 196 G C 0.987 175.850 174.900 -0.062 0.000 0.975 196 G CA 0.804 45.868 45.100 -0.061 0.000 0.642 196 G HN 0.713 nan 8.290 nan 0.000 0.536 197 T N -1.789 112.734 114.554 -0.051 0.000 2.867 197 T HA 0.301 4.651 4.350 -0.000 0.000 0.268 197 T C 2.552 177.218 174.700 -0.058 0.000 1.057 197 T CA 2.061 64.133 62.100 -0.047 0.000 1.136 197 T CB -0.436 68.413 68.868 -0.030 0.000 0.874 197 T HN 1.469 nan 8.240 nan 0.000 0.466 198 A N 1.441 124.223 122.820 -0.064 0.000 1.917 198 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 198 A C 2.389 179.916 177.584 -0.094 0.000 1.182 198 A CA 1.678 53.670 52.037 -0.074 0.000 0.633 198 A CB -0.973 17.978 19.000 -0.083 0.000 0.819 198 A HN 0.574 nan 8.150 nan 0.000 0.448 199 L N -0.335 120.817 121.223 -0.118 0.000 2.049 199 L HA -0.089 4.251 4.340 -0.000 0.000 0.203 199 L C 2.506 179.284 176.870 -0.154 0.000 1.074 199 L CA 1.901 56.641 54.840 -0.165 0.000 0.749 199 L CB -0.318 41.603 42.059 -0.230 0.000 0.907 199 L HN 0.558 nan 8.230 nan 0.000 0.439 200 T N -2.565 111.915 114.554 -0.123 0.000 3.284 200 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 200 T C 0.640 175.296 174.700 -0.074 0.000 1.144 200 T CA 0.653 62.694 62.100 -0.100 0.000 1.021 200 T CB -0.697 68.127 68.868 -0.074 0.000 0.984 200 T HN 0.590 nan 8.240 nan 0.000 0.545 201 N N -0.056 118.601 118.700 -0.071 0.000 2.116 201 N HA 0.105 4.845 4.740 -0.000 0.000 0.230 201 N C 0.090 175.569 175.510 -0.052 0.000 1.326 201 N CA -0.725 52.293 53.050 -0.054 0.000 0.867 201 N CB 0.214 38.676 38.487 -0.041 0.000 1.174 201 N HN 0.526 nan 8.380 nan 0.000 0.506 202 K N 0.000 120.360 120.400 -0.066 0.000 2.780 202 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 202 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 202 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543