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 1cnq_1_A DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEEGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIAH DATA SEQUENCE LYGIAGSTNV TGDQVKKLDV LSNDLVINVL KSSFATCVLV SEEDKNAIIV DATA SEQUENCE EPEKRGKYVV CFDPLDGSSN IDCLVSIGTI FGIYRKNSTD EPSEKDALQP DATA SEQUENCE GRNLVAAGYA LYGSATMLVL AMVNGVNCFM LDPAIGEFIL VDRDVKIKKK DATA SEQUENCE GSIYSINEGY AKEFDPAITE YIQRKKFPPD NSAPYGARYV GSMVADVHRT DATA SEQUENCE LVYGGIFMYP ANKKSPKGKL RLLYECNPMA YVMEKAGGLA TTGKEAVLDI DATA SEQUENCE VPTDIHQRAP IILGSPEDVT ELLEIYQKHA AK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.805 175.800 0.008 0.000 0.967 6 F CA 0.000 58.003 58.000 0.005 0.000 1.383 6 F CB 0.000 39.002 39.000 0.004 0.000 1.145 7 D N 0.415 120.661 120.400 -0.255 0.000 2.157 7 D HA -0.187 4.446 4.640 -0.012 0.000 0.197 7 D C 1.701 178.055 176.300 0.091 0.000 0.995 7 D CA 3.849 57.791 54.000 -0.095 0.000 0.860 7 D CB -0.698 40.014 40.800 -0.148 0.000 1.016 7 D HN 0.961 nan 8.370 nan 0.000 0.452 8 T N -1.164 113.508 114.554 0.197 0.000 10.649 8 T HA -0.363 3.979 4.350 -0.012 0.000 0.405 8 T C 0.466 175.218 174.700 0.087 0.000 1.545 8 T CA 2.202 64.388 62.100 0.144 0.000 2.508 8 T CB -1.773 67.169 68.868 0.124 0.000 2.850 8 T HN 0.251 nan 8.240 nan 0.000 1.062 9 N N 0.675 119.414 118.700 0.066 0.000 2.642 9 N HA 0.450 5.183 4.740 -0.012 0.000 0.308 9 N C -0.271 175.270 175.510 0.050 0.000 1.914 9 N CA -0.314 52.768 53.050 0.053 0.000 0.893 9 N CB 0.332 38.846 38.487 0.045 0.000 1.322 9 N HN 0.822 nan 8.380 nan 0.000 0.490 10 I N 1.207 121.808 120.570 0.052 0.000 2.741 10 I HA 0.029 4.191 4.170 -0.012 0.000 0.288 10 I C -0.548 175.614 176.117 0.076 0.000 1.192 10 I CA 0.059 61.388 61.300 0.049 0.000 1.426 10 I CB 0.507 38.532 38.000 0.042 0.000 1.367 10 I HN -0.066 nan 8.210 nan 0.000 0.563 11 V N 7.758 127.728 119.914 0.094 0.000 2.258 11 V HA 0.129 4.242 4.120 -0.012 0.000 0.258 11 V C 0.706 176.921 176.094 0.201 0.000 1.121 11 V CA -0.368 62.023 62.300 0.152 0.000 0.942 11 V CB 0.243 32.167 31.823 0.168 0.000 1.170 11 V HN 0.891 nan 8.190 nan 0.000 0.487 12 T N 1.286 115.946 114.554 0.177 0.000 2.816 12 T HA 0.367 4.709 4.350 -0.012 0.000 0.282 12 T C 1.251 176.047 174.700 0.161 0.000 0.993 12 T CA -0.399 61.801 62.100 0.166 0.000 0.994 12 T CB 1.452 70.380 68.868 0.099 0.000 1.025 12 T HN 0.325 nan 8.240 nan 0.000 0.529 13 L N 0.494 121.691 121.223 -0.043 0.000 2.083 13 L HA -0.038 4.295 4.340 -0.012 0.000 0.209 13 L C 2.589 179.362 176.870 -0.160 0.000 1.083 13 L CA 1.741 56.292 54.840 -0.481 0.000 0.752 13 L CB -0.950 40.606 42.059 -0.838 0.000 0.899 13 L HN 0.914 nan 8.230 nan 0.000 0.433 14 T N -0.306 114.211 114.554 -0.061 0.000 2.674 14 T HA -0.237 4.105 4.350 -0.012 0.000 0.265 14 T C 1.960 176.685 174.700 0.041 0.000 1.039 14 T CA 1.698 63.789 62.100 -0.016 0.000 1.150 14 T CB -0.266 68.602 68.868 -0.000 0.000 0.864 14 T HN 0.349 nan 8.240 nan 0.000 0.427 15 R N -0.152 120.395 120.500 0.079 0.000 2.080 15 R HA -0.100 4.233 4.340 -0.012 0.000 0.236 15 R C 2.318 178.693 176.300 0.125 0.000 1.137 15 R CA 1.637 57.792 56.100 0.091 0.000 0.943 15 R CB -0.668 29.694 30.300 0.104 0.000 0.846 15 R HN 0.417 nan 8.270 nan 0.000 0.431 16 F N 0.946 120.931 119.950 0.059 0.000 2.091 16 F HA -0.272 4.249 4.527 -0.011 0.000 0.299 16 F C 2.122 177.959 175.800 0.062 0.000 1.103 16 F CA 1.822 59.885 58.000 0.104 0.000 1.228 16 F CB -0.224 38.931 39.000 0.259 0.000 0.984 16 F HN -0.157 nan 8.300 nan 0.000 0.477 17 V N 0.525 120.608 119.914 0.280 0.000 2.358 17 V HA -0.345 3.768 4.120 -0.012 0.000 0.246 17 V C 2.352 178.469 176.094 0.038 0.000 1.047 17 V CA 2.164 64.555 62.300 0.151 0.000 1.035 17 V CB -0.587 31.274 31.823 0.065 0.000 0.658 17 V HN 0.390 nan 8.190 nan 0.000 0.452 18 M N -0.656 118.959 119.600 0.024 0.000 2.086 18 M HA -0.201 4.271 4.480 -0.012 0.000 0.261 18 M C 2.273 178.559 176.300 -0.024 0.000 1.067 18 M CA 1.914 57.216 55.300 0.003 0.000 1.116 18 M CB -0.579 32.027 32.600 0.009 0.000 1.348 18 M HN 0.380 nan 8.290 nan 0.000 0.407 19 E N 0.286 120.454 120.200 -0.054 0.000 2.038 19 E HA -0.216 4.127 4.350 -0.012 0.000 0.195 19 E C 1.933 178.459 176.600 -0.122 0.000 1.000 19 E CA 1.374 57.718 56.400 -0.094 0.000 0.803 19 E CB -0.213 29.407 29.700 -0.132 0.000 0.750 19 E HN 0.561 nan 8.360 nan 0.000 0.448 20 E N -0.223 119.863 120.200 -0.189 0.000 2.110 20 E HA -0.128 4.214 4.350 -0.012 0.000 0.193 20 E C 1.783 178.345 176.600 -0.063 0.000 0.988 20 E CA 0.978 57.284 56.400 -0.157 0.000 0.804 20 E CB -0.125 29.460 29.700 -0.191 0.000 0.745 20 E HN 0.217 nan 8.360 nan 0.000 0.458 21 G N 0.577 109.357 108.800 -0.033 0.000 3.383 21 G HA2 -0.078 3.875 3.960 -0.012 0.000 0.251 21 G HA3 -0.078 3.875 3.960 -0.012 0.000 0.251 21 G C 1.180 176.077 174.900 -0.004 0.000 1.203 21 G CA -0.279 44.819 45.100 -0.002 0.000 0.852 21 G HN -0.042 nan 8.290 nan 0.000 0.531 22 R N 1.119 121.608 120.500 -0.018 0.000 2.062 22 R HA 0.016 4.349 4.340 -0.012 0.000 0.231 22 R C 1.531 177.828 176.300 -0.006 0.000 1.136 22 R CA 1.100 57.192 56.100 -0.013 0.000 0.948 22 R CB -0.037 30.249 30.300 -0.023 0.000 0.845 22 R HN -0.032 nan 8.270 nan 0.000 0.430 23 K N 0.230 120.625 120.400 -0.009 0.000 2.627 23 K HA 0.234 4.547 4.320 -0.012 0.000 0.212 23 K C 0.198 176.800 176.600 0.003 0.000 1.041 23 K CA 0.608 56.893 56.287 -0.003 0.000 1.205 23 K CB 0.554 33.051 32.500 -0.006 0.000 0.936 23 K HN 0.306 nan 8.250 nan 0.000 0.489 24 A N 0.610 123.435 122.820 0.008 0.000 2.469 24 A HA 0.101 4.414 4.320 -0.012 0.000 0.245 24 A C 0.168 177.763 177.584 0.018 0.000 1.221 24 A CA -0.305 51.742 52.037 0.016 0.000 0.946 24 A CB 0.211 19.224 19.000 0.023 0.000 1.049 24 A HN 0.154 nan 8.150 nan 0.000 0.529 25 R N 0.426 120.934 120.500 0.013 0.000 2.828 25 R HA -0.195 4.138 4.340 -0.012 0.000 0.233 25 R C 0.632 176.943 176.300 0.018 0.000 0.821 25 R CA 0.730 56.838 56.100 0.013 0.000 0.563 25 R CB -2.444 27.861 30.300 0.008 0.000 1.117 25 R HN 0.654 nan 8.270 nan 0.000 0.508 26 G N -0.336 108.480 108.800 0.027 0.000 2.563 26 G HA2 0.215 4.167 3.960 -0.012 0.000 0.283 26 G HA3 0.215 4.167 3.960 -0.012 0.000 0.283 26 G C 1.191 176.109 174.900 0.029 0.000 1.309 26 G CA 0.113 45.235 45.100 0.036 0.000 1.022 26 G HN 0.306 nan 8.290 nan 0.000 0.501 27 T N -3.769 110.804 114.554 0.032 0.000 2.995 27 T HA 0.249 4.591 4.350 -0.012 0.000 0.269 27 T C 1.895 176.616 174.700 0.034 0.000 1.091 27 T CA 1.256 63.369 62.100 0.022 0.000 1.128 27 T CB -0.105 68.768 68.868 0.009 0.000 0.891 27 T HN 2.144 nan 8.240 nan 0.000 0.492 28 G N 1.963 110.796 108.800 0.056 0.000 2.175 28 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.244 28 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.244 28 G C 0.688 175.636 174.900 0.081 0.000 0.982 28 G CA 0.489 45.622 45.100 0.056 0.000 0.641 28 G HN 0.747 nan 8.290 nan 0.000 0.527 29 E N -0.537 119.736 120.200 0.122 0.000 2.347 29 E HA 0.056 4.399 4.350 -0.012 0.000 0.196 29 E C 2.209 178.939 176.600 0.218 0.000 1.008 29 E CA 1.175 57.677 56.400 0.171 0.000 0.852 29 E CB -0.163 29.639 29.700 0.171 0.000 0.783 29 E HN 0.536 nan 8.360 nan 0.000 0.505 30 M N 1.961 121.692 119.600 0.218 0.000 2.132 30 M HA -0.085 4.387 4.480 -0.012 0.000 0.263 30 M C 1.968 178.246 176.300 -0.036 0.000 1.065 30 M CA 1.946 57.258 55.300 0.020 0.000 1.122 30 M CB -0.696 31.898 32.600 -0.010 0.000 1.365 30 M HN 0.007 nan 8.290 nan 0.000 0.411 31 T N 0.575 115.131 114.554 0.004 0.000 2.720 31 T HA -0.196 4.146 4.350 -0.012 0.000 0.268 31 T C 1.763 176.448 174.700 -0.026 0.000 1.037 31 T CA 1.908 63.996 62.100 -0.019 0.000 1.144 31 T CB -0.271 68.599 68.868 0.003 0.000 0.864 31 T HN 0.555 nan 8.240 nan 0.000 0.444 32 Q N 0.124 119.932 119.800 0.012 0.000 2.084 32 Q HA -0.076 4.257 4.340 -0.012 0.000 0.202 32 Q C 2.331 178.318 176.000 -0.020 0.000 0.978 32 Q CA 1.008 56.823 55.803 0.021 0.000 0.844 32 Q CB -0.340 28.444 28.738 0.077 0.000 0.898 32 Q HN 0.303 nan 8.270 nan 0.000 0.426 33 L N 0.793 121.996 121.223 -0.033 0.000 1.994 33 L HA -0.155 4.178 4.340 -0.012 0.000 0.208 33 L C 1.897 178.651 176.870 -0.194 0.000 1.071 33 L CA 1.743 56.521 54.840 -0.104 0.000 0.745 33 L CB -0.914 41.068 42.059 -0.128 0.000 0.892 33 L HN 0.238 nan 8.230 nan 0.000 0.431 34 L N -0.190 120.907 121.223 -0.210 0.000 2.083 34 L HA -0.209 4.123 4.340 -0.012 0.000 0.209 34 L C 2.372 179.100 176.870 -0.238 0.000 1.083 34 L CA 1.151 55.826 54.840 -0.276 0.000 0.752 34 L CB -0.802 41.109 42.059 -0.247 0.000 0.899 34 L HN 0.361 nan 8.230 nan 0.000 0.433 35 N N -0.232 118.378 118.700 -0.151 0.000 2.104 35 N HA -0.153 4.580 4.740 -0.012 0.000 0.190 35 N C 2.066 177.512 175.510 -0.106 0.000 1.024 35 N CA 1.570 54.558 53.050 -0.103 0.000 0.853 35 N CB -0.315 38.141 38.487 -0.052 0.000 1.008 35 N HN 0.145 nan 8.380 nan 0.000 0.424 36 S N 0.722 116.351 115.700 -0.118 0.000 2.356 36 S HA -0.081 4.382 4.470 -0.012 0.000 0.223 36 S C 1.843 176.339 174.600 -0.173 0.000 1.032 36 S CA 0.556 58.681 58.200 -0.125 0.000 1.005 36 S CB -0.364 62.759 63.200 -0.128 0.000 0.867 36 S HN 0.183 nan 8.310 nan 0.000 0.449 37 L N 1.380 122.449 121.223 -0.256 0.000 2.083 37 L HA -0.067 4.266 4.340 -0.012 0.000 0.209 37 L C 2.303 179.018 176.870 -0.258 0.000 1.083 37 L CA 1.391 56.029 54.840 -0.337 0.000 0.752 37 L CB -1.027 40.699 42.059 -0.556 0.000 0.899 37 L HN 0.361 nan 8.230 nan 0.000 0.433 38 C N -1.374 117.788 119.300 -0.229 0.000 2.425 38 C HA -0.155 4.297 4.460 -0.012 0.000 0.277 38 C C 2.650 177.685 174.990 0.075 0.000 1.280 38 C CA 1.372 60.324 59.018 -0.109 0.000 1.744 38 C CB -1.137 26.562 27.740 -0.067 0.000 1.989 38 C HN 0.589 nan 8.230 nan 0.000 0.491 39 T N 1.034 115.590 114.554 0.003 0.000 2.708 39 T HA -0.123 4.220 4.350 -0.012 0.000 0.266 39 T C 2.135 176.840 174.700 0.008 0.000 1.037 39 T CA 1.710 63.819 62.100 0.015 0.000 1.146 39 T CB -0.427 68.428 68.868 -0.020 0.000 0.865 39 T HN 0.635 nan 8.240 nan 0.000 0.435 40 A N 0.919 123.716 122.820 -0.039 0.000 1.902 40 A HA -0.053 4.259 4.320 -0.012 0.000 0.217 40 A C 2.583 180.180 177.584 0.022 0.000 1.181 40 A CA 1.337 53.349 52.037 -0.042 0.000 0.623 40 A CB -1.055 17.880 19.000 -0.108 0.000 0.818 40 A HN 0.348 nan 8.150 nan 0.000 0.443 41 V N 0.146 120.101 119.914 0.068 0.000 2.332 41 V HA -0.292 3.821 4.120 -0.012 0.000 0.248 41 V C 2.463 178.724 176.094 0.279 0.000 1.055 41 V CA 2.418 64.852 62.300 0.224 0.000 1.038 41 V CB -0.641 31.305 31.823 0.204 0.000 0.651 41 V HN 0.558 nan 8.190 nan 0.000 0.450 42 K N -0.002 120.536 120.400 0.230 0.000 2.097 42 K HA -0.093 4.219 4.320 -0.012 0.000 0.205 42 K C 2.284 178.908 176.600 0.040 0.000 1.050 42 K CA 1.370 57.735 56.287 0.130 0.000 0.938 42 K CB -0.360 32.182 32.500 0.069 0.000 0.718 42 K HN 0.485 nan 8.250 nan 0.000 0.442 43 A N 1.354 124.185 122.820 0.018 0.000 1.898 43 A HA -0.122 4.190 4.320 -0.012 0.000 0.216 43 A C 2.093 179.635 177.584 -0.069 0.000 1.181 43 A CA 1.183 53.203 52.037 -0.027 0.000 0.620 43 A CB -0.490 18.492 19.000 -0.029 0.000 0.819 43 A HN 0.150 nan 8.150 nan 0.000 0.442 44 I N -0.909 119.612 120.570 -0.082 0.000 2.179 44 I HA -0.214 3.948 4.170 -0.012 0.000 0.242 44 I C 2.835 178.724 176.117 -0.381 0.000 1.088 44 I CA 1.447 62.617 61.300 -0.217 0.000 1.357 44 I CB -0.318 37.558 38.000 -0.207 0.000 1.051 44 I HN 0.388 nan 8.210 nan 0.000 0.409 45 S N 0.250 115.766 115.700 -0.308 0.000 2.359 45 S HA -0.233 4.230 4.470 -0.012 0.000 0.223 45 S C 2.121 176.640 174.600 -0.136 0.000 1.039 45 S CA 2.457 60.523 58.200 -0.223 0.000 1.042 45 S CB -0.424 62.846 63.200 0.117 0.000 0.915 45 S HN 0.447 nan 8.310 nan 0.000 0.439 46 T N 2.077 116.579 114.554 -0.087 0.000 2.720 46 T HA -0.074 4.269 4.350 -0.012 0.000 0.268 46 T C 2.033 176.675 174.700 -0.096 0.000 1.037 46 T CA 1.475 63.531 62.100 -0.073 0.000 1.144 46 T CB -0.770 68.064 68.868 -0.056 0.000 0.864 46 T HN 0.547 nan 8.240 nan 0.000 0.444 47 A N 0.915 123.662 122.820 -0.123 0.000 1.877 47 A HA -0.035 4.278 4.320 -0.012 0.000 0.216 47 A C 2.616 180.105 177.584 -0.159 0.000 1.186 47 A CA 1.379 53.335 52.037 -0.135 0.000 0.620 47 A CB -1.033 17.886 19.000 -0.135 0.000 0.822 47 A HN 0.348 nan 8.150 nan 0.000 0.443 48 V N -0.080 119.722 119.914 -0.186 0.000 2.295 48 V HA -0.253 3.860 4.120 -0.012 0.000 0.246 48 V C 2.635 178.681 176.094 -0.080 0.000 1.049 48 V CA 2.307 64.516 62.300 -0.152 0.000 1.024 48 V CB -0.832 30.852 31.823 -0.232 0.000 0.648 48 V HN 0.447 nan 8.190 nan 0.000 0.447 49 R N 1.010 121.467 120.500 -0.071 0.000 2.200 49 R HA -0.130 4.203 4.340 -0.012 0.000 0.234 49 R C 1.632 177.909 176.300 -0.039 0.000 1.127 49 R CA 1.238 57.320 56.100 -0.030 0.000 0.989 49 R CB -0.341 29.944 30.300 -0.025 0.000 0.869 49 R HN 0.777 nan 8.270 nan 0.000 0.459 50 K N -2.408 117.943 120.400 -0.081 0.000 2.826 50 K HA 0.430 4.743 4.320 -0.012 0.000 0.206 50 K C 0.903 177.390 176.600 -0.189 0.000 1.116 50 K CA 0.325 56.551 56.287 -0.101 0.000 1.045 50 K CB 0.776 33.223 32.500 -0.088 0.000 0.758 50 K HN -0.065 nan 8.250 nan 0.000 0.465 51 A N 1.190 123.852 122.820 -0.263 0.000 1.940 51 A HA -0.080 4.233 4.320 -0.012 0.000 0.219 51 A C 2.187 179.315 177.584 -0.759 0.000 1.176 51 A CA 2.020 53.722 52.037 -0.558 0.000 0.631 51 A CB -1.084 17.455 19.000 -0.768 0.000 0.814 51 A HN 0.578 nan 8.150 nan 0.000 0.446 52 G N -0.091 108.407 108.800 -0.503 0.000 2.404 52 G HA2 -0.156 3.796 3.960 -0.012 0.000 0.215 52 G HA3 -0.156 3.796 3.960 -0.012 0.000 0.215 52 G C 1.499 176.214 174.900 -0.308 0.000 1.174 52 G CA 1.080 46.061 45.100 -0.199 0.000 0.780 52 G HN 0.494 nan 8.290 nan 0.000 0.537 53 I N 1.259 121.672 120.570 -0.261 0.000 2.394 53 I HA -0.079 4.084 4.170 -0.012 0.000 0.251 53 I C 2.903 178.767 176.117 -0.422 0.000 1.136 53 I CA 0.920 62.045 61.300 -0.292 0.000 1.425 53 I CB 0.007 37.916 38.000 -0.152 0.000 1.079 53 I HN 0.237 nan 8.210 nan 0.000 0.425 54 A N -1.187 121.426 122.820 -0.344 0.000 2.275 54 A HA -0.002 4.311 4.320 -0.012 0.000 0.212 54 A C 0.642 178.125 177.584 -0.169 0.000 1.201 54 A CA 0.026 51.931 52.037 -0.219 0.000 0.843 54 A CB -0.485 18.423 19.000 -0.153 0.000 0.873 54 A HN 0.574 nan 8.150 nan 0.000 0.492 55 H N -1.678 117.314 119.070 -0.130 0.000 2.839 55 H HA -0.135 4.415 4.556 -0.009 0.000 0.298 55 H C 0.458 175.708 175.328 -0.130 0.000 1.224 55 H CA 1.074 57.064 56.048 -0.096 0.000 1.144 55 H CB -1.957 27.779 29.762 -0.043 0.000 1.372 55 H HN 0.517 nan 8.280 nan 0.000 0.408 56 L N -0.595 120.491 121.223 -0.228 0.000 2.592 56 L HA 0.106 4.439 4.340 -0.012 0.000 0.227 56 L C 0.883 177.656 176.870 -0.163 0.000 1.127 56 L CA 0.246 54.966 54.840 -0.201 0.000 0.884 56 L CB 0.024 41.936 42.059 -0.245 0.000 1.065 56 L HN 0.154 nan 8.230 nan 0.000 0.457 57 Y N 0.264 120.575 120.300 0.018 0.000 2.301 57 Y HA 0.547 5.090 4.550 -0.011 0.000 0.325 57 Y C 1.090 177.007 175.900 0.029 0.000 1.203 57 Y CA -0.165 57.945 58.100 0.018 0.000 1.255 57 Y CB 1.382 39.850 38.460 0.014 0.000 1.232 57 Y HN 0.066 nan 8.280 nan 0.000 0.501 58 G N 1.413 110.335 108.800 0.202 0.000 2.440 58 G HA2 -0.040 3.912 3.960 -0.012 0.000 0.684 58 G HA3 -0.040 3.912 3.960 -0.012 0.000 0.684 58 G C -1.111 173.838 174.900 0.082 0.000 1.309 58 G CA -0.749 44.422 45.100 0.117 0.000 0.931 58 G HN 0.910 nan 8.290 nan 0.000 0.612 59 I N -1.102 119.503 120.570 0.059 0.000 2.823 59 I HA 0.678 4.841 4.170 -0.012 0.000 0.290 59 I C 1.242 177.381 176.117 0.036 0.000 1.091 59 I CA -0.097 61.230 61.300 0.045 0.000 1.365 59 I CB 1.536 39.557 38.000 0.036 0.000 1.427 59 I HN 1.122 nan 8.210 nan 0.000 0.583 60 A N 3.410 126.247 122.820 0.028 0.000 2.095 60 A HA 0.436 4.749 4.320 -0.012 0.000 0.212 60 A C 1.537 179.130 177.584 0.015 0.000 1.162 60 A CA 0.496 52.545 52.037 0.021 0.000 0.753 60 A CB -0.499 18.511 19.000 0.017 0.000 0.840 60 A HN 1.779 nan 8.150 nan 0.000 0.468 61 G N -0.412 108.397 108.800 0.016 0.000 2.392 61 G HA2 0.162 4.114 3.960 -0.012 0.000 0.215 61 G HA3 0.162 4.114 3.960 -0.012 0.000 0.215 61 G C -0.054 174.850 174.900 0.008 0.000 1.097 61 G CA 0.444 45.551 45.100 0.012 0.000 0.840 61 G HN 1.795 nan 8.290 nan 0.000 0.492 62 S N -1.878 113.826 115.700 0.008 0.000 2.611 62 S HA 0.856 5.319 4.470 -0.012 0.000 0.268 62 S C -0.789 173.811 174.600 0.001 0.000 1.156 62 S CA -0.133 58.069 58.200 0.002 0.000 0.817 62 S CB 2.392 65.591 63.200 -0.000 0.000 1.122 62 S HN 0.944 nan 8.310 nan 0.000 0.466 63 T N 2.437 116.987 114.554 -0.007 0.000 2.881 63 T HA 0.628 4.971 4.350 -0.012 0.000 0.290 63 T C -0.562 174.121 174.700 -0.029 0.000 1.000 63 T CA -0.749 61.344 62.100 -0.011 0.000 0.978 63 T CB 1.207 70.070 68.868 -0.008 0.000 0.997 63 T HN 0.855 nan 8.240 nan 0.000 0.443 64 N N 1.274 119.950 118.700 -0.040 0.000 2.434 64 N HA 0.213 4.945 4.740 -0.012 0.000 0.266 64 N C 1.499 176.942 175.510 -0.111 0.000 1.223 64 N CA -0.836 52.166 53.050 -0.081 0.000 0.972 64 N CB 0.132 38.566 38.487 -0.090 0.000 1.207 64 N HN 0.259 nan 8.380 nan 0.000 0.525 65 V N 0.107 119.901 119.914 -0.199 0.000 2.370 65 V HA -0.280 3.833 4.120 -0.012 0.000 0.252 65 V C 1.687 177.690 176.094 -0.152 0.000 1.068 65 V CA 3.143 65.312 62.300 -0.219 0.000 1.061 65 V CB -1.460 30.109 31.823 -0.424 0.000 0.656 65 V HN 0.951 nan 8.190 nan 0.000 0.455 66 T N -2.386 112.082 114.554 -0.144 0.000 3.160 66 T HA 0.290 4.632 4.350 -0.012 0.000 0.257 66 T C 1.557 176.245 174.700 -0.019 0.000 1.147 66 T CA 0.826 62.899 62.100 -0.045 0.000 1.064 66 T CB -0.085 68.793 68.868 0.016 0.000 0.949 66 T HN 1.586 nan 8.240 nan 0.000 0.526 67 G N 1.256 110.038 108.800 -0.030 0.000 2.143 67 G HA2 -0.196 3.756 3.960 -0.012 0.000 0.249 67 G HA3 -0.196 3.756 3.960 -0.012 0.000 0.249 67 G C -0.416 174.488 174.900 0.006 0.000 0.981 67 G CA -0.094 45.001 45.100 -0.008 0.000 0.665 67 G HN 0.576 nan 8.290 nan 0.000 0.528 68 D N 0.165 120.568 120.400 0.006 0.000 2.304 68 D HA 0.447 5.080 4.640 -0.012 0.000 0.247 68 D C 0.645 176.954 176.300 0.016 0.000 1.089 68 D CA -0.001 54.011 54.000 0.021 0.000 0.910 68 D CB 1.054 41.871 40.800 0.029 0.000 1.199 68 D HN 0.278 nan 8.370 nan 0.000 0.426 69 Q N 1.113 120.929 119.800 0.025 0.000 2.293 69 Q HA 0.228 4.560 4.340 -0.012 0.000 0.263 69 Q C -1.022 174.993 176.000 0.025 0.000 1.002 69 Q CA -0.361 55.456 55.803 0.023 0.000 0.910 69 Q CB 0.756 29.511 28.738 0.028 0.000 1.185 69 Q HN 0.173 nan 8.270 nan 0.000 0.401 70 V N 4.699 124.624 119.914 0.018 0.000 2.637 70 V HA 0.160 4.273 4.120 -0.012 0.000 0.296 70 V C 0.112 176.224 176.094 0.030 0.000 1.046 70 V CA -0.167 62.146 62.300 0.020 0.000 1.066 70 V CB 0.902 32.732 31.823 0.010 0.000 0.968 70 V HN 0.675 nan 8.190 nan 0.000 0.483 71 K N 2.894 123.317 120.400 0.037 0.000 2.166 71 K HA 0.465 4.778 4.320 -0.012 0.000 0.245 71 K C 0.857 177.480 176.600 0.039 0.000 0.967 71 K CA -0.732 55.584 56.287 0.048 0.000 0.863 71 K CB 1.063 33.602 32.500 0.065 0.000 1.107 71 K HN 0.421 nan 8.250 nan 0.000 0.436 72 K N 0.568 120.992 120.400 0.040 0.000 2.103 72 K HA -0.117 4.196 4.320 -0.012 0.000 0.207 72 K C 1.560 178.167 176.600 0.012 0.000 1.048 72 K CA 1.369 57.670 56.287 0.022 0.000 0.930 72 K CB -0.166 32.344 32.500 0.018 0.000 0.716 72 K HN 0.341 nan 8.250 nan 0.000 0.444 73 L N 0.995 122.229 121.223 0.018 0.000 2.217 73 L HA -0.167 4.166 4.340 -0.012 0.000 0.211 73 L C 1.782 178.664 176.870 0.021 0.000 1.107 73 L CA 0.807 55.650 54.840 0.005 0.000 0.783 73 L CB -0.272 41.792 42.059 0.010 0.000 0.919 73 L HN 0.206 nan 8.230 nan 0.000 0.442 74 D N -0.380 120.042 120.400 0.036 0.000 2.097 74 D HA -0.147 4.485 4.640 -0.012 0.000 0.197 74 D C 2.292 178.615 176.300 0.037 0.000 0.984 74 D CA 1.237 55.262 54.000 0.043 0.000 0.826 74 D CB -0.008 40.815 40.800 0.037 0.000 0.973 74 D HN 0.126 nan 8.370 nan 0.000 0.460 75 V N 1.532 121.461 119.914 0.025 0.000 2.261 75 V HA -0.224 3.889 4.120 -0.012 0.000 0.246 75 V C 2.538 178.642 176.094 0.017 0.000 1.047 75 V CA 1.148 63.461 62.300 0.021 0.000 1.015 75 V CB -0.551 31.279 31.823 0.013 0.000 0.642 75 V HN 0.124 nan 8.190 nan 0.000 0.446 76 L N 1.353 122.578 121.223 0.004 0.000 1.989 76 L HA -0.187 4.146 4.340 -0.012 0.000 0.211 76 L C 2.712 179.578 176.870 -0.007 0.000 1.071 76 L CA 2.760 57.594 54.840 -0.010 0.000 0.749 76 L CB -0.986 41.055 42.059 -0.029 0.000 0.890 76 L HN 0.524 nan 8.230 nan 0.000 0.431 77 S N -1.016 114.686 115.700 0.004 0.000 2.383 77 S HA -0.209 4.254 4.470 -0.012 0.000 0.227 77 S C 1.947 176.574 174.600 0.046 0.000 1.026 77 S CA 1.245 59.455 58.200 0.017 0.000 0.981 77 S CB -1.041 62.184 63.200 0.043 0.000 0.818 77 S HN 0.623 nan 8.310 nan 0.000 0.472 78 N N 2.158 120.908 118.700 0.084 0.000 2.084 78 N HA -0.112 4.621 4.740 -0.012 0.000 0.190 78 N C 1.270 176.836 175.510 0.093 0.000 1.030 78 N CA 1.905 55.047 53.050 0.153 0.000 0.849 78 N CB -0.501 38.063 38.487 0.128 0.000 1.012 78 N HN 0.338 nan 8.380 nan 0.000 0.423 79 D N 0.170 120.595 120.400 0.043 0.000 2.104 79 D HA -0.130 4.502 4.640 -0.012 0.000 0.194 79 D C 2.066 178.355 176.300 -0.018 0.000 0.994 79 D CA 0.688 54.697 54.000 0.015 0.000 0.830 79 D CB -0.447 40.355 40.800 0.004 0.000 0.959 79 D HN 0.296 nan 8.370 nan 0.000 0.452 80 L N 0.342 121.547 121.223 -0.030 0.000 2.013 80 L HA -0.198 4.135 4.340 -0.012 0.000 0.212 80 L C 2.558 179.363 176.870 -0.108 0.000 1.073 80 L CA 0.887 55.691 54.840 -0.059 0.000 0.753 80 L CB -0.369 41.659 42.059 -0.052 0.000 0.890 80 L HN -0.025 nan 8.230 nan 0.000 0.432 81 V N -0.040 119.782 119.914 -0.154 0.000 2.307 81 V HA -0.298 3.815 4.120 -0.012 0.000 0.245 81 V C 2.284 178.184 176.094 -0.324 0.000 1.045 81 V CA 1.837 63.933 62.300 -0.340 0.000 1.024 81 V CB -0.336 31.098 31.823 -0.649 0.000 0.651 81 V HN 0.318 nan 8.190 nan 0.000 0.449 82 I N 0.435 120.910 120.570 -0.158 0.000 2.163 82 I HA -0.254 3.908 4.170 -0.012 0.000 0.243 82 I C 2.461 178.533 176.117 -0.076 0.000 1.085 82 I CA 1.582 62.856 61.300 -0.044 0.000 1.347 82 I CB -0.551 37.491 38.000 0.071 0.000 1.044 82 I HN 0.375 nan 8.210 nan 0.000 0.408 83 N N 0.675 119.329 118.700 -0.077 0.000 2.084 83 N HA -0.147 4.586 4.740 -0.012 0.000 0.190 83 N C 1.993 177.435 175.510 -0.113 0.000 1.030 83 N CA 1.917 54.918 53.050 -0.082 0.000 0.849 83 N CB -0.523 37.926 38.487 -0.064 0.000 1.012 83 N HN 0.415 nan 8.380 nan 0.000 0.423 84 V N -0.415 119.421 119.914 -0.129 0.000 2.427 84 V HA -0.091 4.022 4.120 -0.012 0.000 0.248 84 V C 2.268 178.265 176.094 -0.160 0.000 1.051 84 V CA 1.208 63.425 62.300 -0.138 0.000 1.048 84 V CB -0.912 30.828 31.823 -0.138 0.000 0.666 84 V HN 0.126 nan 8.190 nan 0.000 0.456 85 L N -0.312 120.804 121.223 -0.178 0.000 2.046 85 L HA -0.152 4.181 4.340 -0.012 0.000 0.208 85 L C 2.950 179.737 176.870 -0.138 0.000 1.077 85 L CA 2.265 57.010 54.840 -0.159 0.000 0.747 85 L CB -0.641 41.319 42.059 -0.164 0.000 0.896 85 L HN 0.321 nan 8.230 nan 0.000 0.432 86 K N 0.065 120.381 120.400 -0.140 0.000 2.002 86 K HA -0.170 4.143 4.320 -0.012 0.000 0.209 86 K C 2.251 178.656 176.600 -0.326 0.000 1.048 86 K CA 1.840 58.024 56.287 -0.171 0.000 0.930 86 K CB -0.285 32.136 32.500 -0.133 0.000 0.714 86 K HN 0.341 nan 8.250 nan 0.000 0.438 87 S N 0.814 116.324 115.700 -0.316 0.000 2.469 87 S HA -0.127 4.335 4.470 -0.012 0.000 0.238 87 S C 1.936 176.236 174.600 -0.501 0.000 0.998 87 S CA 1.462 59.395 58.200 -0.445 0.000 0.957 87 S CB -0.379 62.686 63.200 -0.225 0.000 0.764 87 S HN 0.321 nan 8.310 nan 0.000 0.514 88 S N 0.671 116.198 115.700 -0.289 0.000 2.453 88 S HA 0.042 4.505 4.470 -0.012 0.000 0.231 88 S C 0.730 175.367 174.600 0.061 0.000 1.005 88 S CA 0.399 58.544 58.200 -0.090 0.000 0.949 88 S CB -1.184 61.983 63.200 -0.055 0.000 0.774 88 S HN 0.599 nan 8.310 nan 0.000 0.510 89 F N -0.279 119.674 119.950 0.006 0.000 3.057 89 F HA -0.250 4.269 4.527 -0.013 0.000 0.287 89 F C 1.198 177.013 175.800 0.026 0.000 0.834 89 F CA 0.350 58.357 58.000 0.011 0.000 1.147 89 F CB -1.820 37.182 39.000 0.005 0.000 1.245 89 F HN 0.435 nan 8.300 nan 0.000 0.509 90 A N -1.289 121.618 122.820 0.146 0.000 2.508 90 A HA 0.505 4.818 4.320 -0.012 0.000 0.250 90 A C 0.908 178.604 177.584 0.188 0.000 1.208 90 A CA 0.757 52.903 52.037 0.182 0.000 0.960 90 A CB 0.269 19.404 19.000 0.225 0.000 1.099 90 A HN 0.423 nan 8.150 nan 0.000 0.542 91 T N -4.058 110.562 114.554 0.110 0.000 2.916 91 T HA 0.480 4.822 4.350 -0.012 0.000 0.292 91 T C 0.568 175.308 174.700 0.067 0.000 1.055 91 T CA -0.014 62.152 62.100 0.110 0.000 1.009 91 T CB 1.453 70.374 68.868 0.089 0.000 1.118 91 T HN 0.678 nan 8.240 nan 0.000 0.497 92 C N 0.206 119.549 119.300 0.072 0.000 3.054 92 C HA 0.651 5.104 4.460 -0.012 0.000 0.527 92 C C 0.039 175.060 174.990 0.052 0.000 1.347 92 C CA -0.314 58.733 59.018 0.048 0.000 2.453 92 C CB -0.500 27.259 27.740 0.033 0.000 3.406 92 C HN 0.676 nan 8.230 nan 0.000 0.562 93 V N 2.507 122.464 119.914 0.072 0.000 2.588 93 V HA 0.611 4.724 4.120 -0.012 0.000 0.304 93 V C -0.842 175.314 176.094 0.103 0.000 1.042 93 V CA -0.176 62.165 62.300 0.068 0.000 0.877 93 V CB 1.801 33.654 31.823 0.050 0.000 0.996 93 V HN 0.413 nan 8.190 nan 0.000 0.425 94 L N 4.728 126.011 121.223 0.101 0.000 2.386 94 L HA 0.761 5.094 4.340 -0.012 0.000 0.271 94 L C -1.006 175.899 176.870 0.057 0.000 0.993 94 L CA -0.871 54.062 54.840 0.155 0.000 0.819 94 L CB 2.291 44.490 42.059 0.233 0.000 1.294 94 L HN 0.331 nan 8.230 nan 0.000 0.414 95 V N 1.552 121.460 119.914 -0.010 0.000 2.487 95 V HA 0.560 4.673 4.120 -0.012 0.000 0.298 95 V C -0.345 175.422 176.094 -0.545 0.000 1.028 95 V CA -0.325 61.877 62.300 -0.164 0.000 0.860 95 V CB 1.981 33.767 31.823 -0.060 0.000 0.991 95 V HN 0.815 nan 8.190 nan 0.000 0.427 96 S N 2.383 117.695 115.700 -0.646 0.000 2.536 96 S HA 0.364 4.826 4.470 -0.012 0.000 0.287 96 S C 0.752 174.931 174.600 -0.701 0.000 1.101 96 S CA -0.444 57.124 58.200 -1.053 0.000 0.950 96 S CB 2.017 64.618 63.200 -0.997 0.000 1.056 96 S HN 0.907 nan 8.310 nan 0.000 0.481 97 E N 1.661 121.233 120.200 -1.047 0.000 2.209 97 E HA -0.160 4.182 4.350 -0.012 0.000 0.196 97 E C 0.478 176.940 176.600 -0.229 0.000 0.993 97 E CA 1.254 57.229 56.400 -0.709 0.000 0.819 97 E CB 0.092 29.443 29.700 -0.581 0.000 0.745 97 E HN 0.628 nan 8.360 nan 0.000 0.477 98 E N 0.772 120.840 120.200 -0.219 0.000 2.489 98 E HA 0.057 4.400 4.350 -0.012 0.000 0.193 98 E C -0.448 176.110 176.600 -0.070 0.000 1.057 98 E CA 0.329 56.665 56.400 -0.106 0.000 0.866 98 E CB 0.245 29.911 29.700 -0.056 0.000 0.916 98 E HN 0.260 nan 8.360 nan 0.000 0.500 99 D N 0.750 121.116 120.400 -0.057 0.000 2.492 99 D HA 0.072 4.705 4.640 -0.012 0.000 0.248 99 D C 0.910 177.264 176.300 0.090 0.000 1.101 99 D CA -0.268 53.731 54.000 -0.002 0.000 0.840 99 D CB 2.297 43.090 40.800 -0.012 0.000 1.209 99 D HN -0.130 nan 8.370 nan 0.000 0.524 100 K N 2.446 122.871 120.400 0.043 0.000 2.034 100 K HA -0.207 4.106 4.320 -0.012 0.000 0.214 100 K C 0.122 176.841 176.600 0.198 0.000 1.051 100 K CA 1.455 57.782 56.287 0.068 0.000 0.931 100 K CB 0.206 32.715 32.500 0.016 0.000 0.715 100 K HN 0.335 nan 8.250 nan 0.000 0.446 101 N N -1.263 117.503 118.700 0.109 0.000 2.457 101 N HA 0.377 5.110 4.740 -0.012 0.000 0.290 101 N C -1.428 174.106 175.510 0.039 0.000 1.232 101 N CA -0.454 52.642 53.050 0.076 0.000 0.852 101 N CB 1.671 40.184 38.487 0.044 0.000 1.313 101 N HN 0.274 nan 8.380 nan 0.000 0.522 102 A N 0.489 123.316 122.820 0.011 0.000 2.466 102 A HA 0.302 4.615 4.320 -0.012 0.000 0.238 102 A C -0.241 177.352 177.584 0.014 0.000 1.074 102 A CA 0.120 52.156 52.037 -0.002 0.000 0.774 102 A CB -0.243 18.752 19.000 -0.008 0.000 1.015 102 A HN 0.598 nan 8.150 nan 0.000 0.498 103 I N 2.695 123.279 120.570 0.024 0.000 2.330 103 I HA 0.193 4.356 4.170 -0.012 0.000 0.289 103 I C -0.624 175.514 176.117 0.036 0.000 1.001 103 I CA -0.513 60.808 61.300 0.034 0.000 1.193 103 I CB 1.142 39.174 38.000 0.052 0.000 1.345 103 I HN 0.369 nan 8.210 nan 0.000 0.461 104 I N 7.286 127.871 120.570 0.026 0.000 2.325 104 I HA 0.170 4.333 4.170 -0.012 0.000 0.291 104 I C 0.435 176.565 176.117 0.022 0.000 1.019 104 I CA -0.534 60.780 61.300 0.024 0.000 1.302 104 I CB 1.133 39.144 38.000 0.017 0.000 1.401 104 I HN 0.153 nan 8.210 nan 0.000 0.485 105 V N 7.016 126.945 119.914 0.023 0.000 2.585 105 V HA -0.011 4.102 4.120 -0.012 0.000 0.296 105 V C 0.957 177.059 176.094 0.012 0.000 1.035 105 V CA -0.678 61.629 62.300 0.013 0.000 1.084 105 V CB 0.209 32.039 31.823 0.012 0.000 0.953 105 V HN 0.839 nan 8.190 nan 0.000 0.483 106 E N 6.079 126.282 120.200 0.006 0.000 2.452 106 E HA -0.009 4.334 4.350 -0.012 0.000 0.261 106 E C -1.985 174.630 176.600 0.024 0.000 0.987 106 E CA -1.190 55.217 56.400 0.012 0.000 0.926 106 E CB 0.181 29.886 29.700 0.008 0.000 0.934 106 E HN 0.375 nan 8.360 nan 0.000 0.452 107 P HA -0.282 nan 4.420 nan 0.000 0.222 107 P C 0.577 177.910 177.300 0.055 0.000 1.157 107 P CA 2.026 65.147 63.100 0.034 0.000 0.905 107 P CB 0.088 31.803 31.700 0.026 0.000 0.792 108 E N -0.618 119.620 120.200 0.064 0.000 2.209 108 E HA -0.158 4.185 4.350 -0.012 0.000 0.196 108 E C 1.188 177.904 176.600 0.194 0.000 0.993 108 E CA 1.229 57.692 56.400 0.104 0.000 0.819 108 E CB -0.616 29.141 29.700 0.095 0.000 0.745 108 E HN 0.389 nan 8.360 nan 0.000 0.477 109 K N 0.316 120.801 120.400 0.141 0.000 2.455 109 K HA 0.225 4.537 4.320 -0.012 0.000 0.206 109 K C -0.121 176.546 176.600 0.112 0.000 1.027 109 K CA -0.281 56.090 56.287 0.139 0.000 1.113 109 K CB 0.683 33.089 32.500 -0.156 0.000 0.850 109 K HN -0.067 nan 8.250 nan 0.000 0.503 110 R N 1.025 121.592 120.500 0.110 0.000 2.491 110 R HA 0.172 4.505 4.340 -0.012 0.000 0.283 110 R C 0.460 176.813 176.300 0.088 0.000 1.072 110 R CA -0.004 56.140 56.100 0.075 0.000 1.048 110 R CB 0.869 31.198 30.300 0.048 0.000 0.983 110 R HN 0.159 nan 8.270 nan 0.000 0.450 111 G N 0.515 109.352 108.800 0.062 0.000 2.816 111 G HA2 0.217 4.170 3.960 -0.012 0.000 0.288 111 G HA3 0.217 4.170 3.960 -0.012 0.000 0.288 111 G C -0.035 174.844 174.900 -0.035 0.000 1.334 111 G CA -0.743 44.379 45.100 0.038 0.000 0.978 111 G HN 0.641 nan 8.290 nan 0.000 0.493 112 K N -1.257 119.040 120.400 -0.172 0.000 2.444 112 K HA 0.162 4.474 4.320 -0.012 0.000 0.193 112 K C -0.668 175.750 176.600 -0.304 0.000 1.024 112 K CA 0.205 56.328 56.287 -0.274 0.000 1.077 112 K CB -0.016 32.246 32.500 -0.397 0.000 0.833 112 K HN 0.324 nan 8.250 nan 0.000 0.517 113 Y N 0.825 121.154 120.300 0.047 0.000 2.387 113 Y HA 0.352 4.895 4.550 -0.011 0.000 0.330 113 Y C 0.014 175.960 175.900 0.077 0.000 1.133 113 Y CA -1.413 56.724 58.100 0.060 0.000 1.152 113 Y CB 1.723 40.209 38.460 0.043 0.000 1.215 113 Y HN -0.309 nan 8.280 nan 0.000 0.466 114 V N 3.814 123.917 119.914 0.316 0.000 2.384 114 V HA 0.466 4.578 4.120 -0.012 0.000 0.287 114 V C -0.753 175.511 176.094 0.283 0.000 1.020 114 V CA -0.858 61.589 62.300 0.246 0.000 0.850 114 V CB 1.362 33.317 31.823 0.220 0.000 0.987 114 V HN 0.516 nan 8.190 nan 0.000 0.436 115 V N 3.962 124.024 119.914 0.246 0.000 2.409 115 V HA 0.392 4.504 4.120 -0.012 0.000 0.291 115 V C -0.142 176.158 176.094 0.342 0.000 1.020 115 V CA -0.505 61.956 62.300 0.269 0.000 0.848 115 V CB 1.586 33.536 31.823 0.211 0.000 0.990 115 V HN 0.938 nan 8.190 nan 0.000 0.430 116 C N 6.435 125.936 119.300 0.335 0.000 2.319 116 C HA 0.883 5.336 4.460 -0.012 0.000 0.335 116 C C -0.158 175.058 174.990 0.376 0.000 1.274 116 C CA -0.701 58.486 59.018 0.281 0.000 1.806 116 C CB -0.391 27.528 27.740 0.298 0.000 2.329 116 C HN 0.866 nan 8.230 nan 0.000 0.524 117 F N 0.599 120.643 119.950 0.156 0.000 2.668 117 F HA 0.660 5.181 4.527 -0.010 0.000 0.309 117 F C -1.165 174.630 175.800 -0.008 0.000 1.117 117 F CA -1.078 57.006 58.000 0.140 0.000 0.951 117 F CB 1.133 40.205 39.000 0.119 0.000 1.323 117 F HN 0.347 nan 8.300 nan 0.000 0.451 118 D N 3.631 124.182 120.400 0.252 0.000 2.461 118 D HA 0.381 5.013 4.640 -0.012 0.000 0.240 118 D C -1.858 174.608 176.300 0.277 0.000 1.094 118 D CA -2.693 51.368 54.000 0.102 0.000 0.868 118 D CB 2.030 42.957 40.800 0.212 0.000 1.062 118 D HN 0.292 nan 8.370 nan 0.000 0.530 119 P HA -0.079 nan 4.420 nan 0.000 0.215 119 P C 0.266 177.695 177.300 0.215 0.000 1.153 119 P CA 0.485 63.768 63.100 0.304 0.000 0.853 119 P CB 0.746 32.610 31.700 0.274 0.000 0.788 120 L N -0.110 121.213 121.223 0.167 0.000 2.504 120 L HA 0.445 4.777 4.340 -0.012 0.000 0.265 120 L C -1.237 175.714 176.870 0.136 0.000 0.975 120 L CA -0.794 54.144 54.840 0.164 0.000 0.864 120 L CB 1.550 43.682 42.059 0.121 0.000 1.212 120 L HN -0.291 nan 8.230 nan 0.000 0.416 121 D N 3.408 123.893 120.400 0.140 0.000 2.225 121 D HA 0.649 5.282 4.640 -0.012 0.000 0.249 121 D C 0.819 177.167 176.300 0.080 0.000 1.052 121 D CA 0.890 54.948 54.000 0.097 0.000 0.909 121 D CB 1.437 42.275 40.800 0.064 0.000 1.186 121 D HN 0.877 nan 8.370 nan 0.000 0.431 122 G N 2.129 110.968 108.800 0.065 0.000 2.207 122 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.216 122 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.216 122 G C 1.044 175.984 174.900 0.067 0.000 1.053 122 G CA 0.479 45.611 45.100 0.054 0.000 0.764 122 G HN 0.522 nan 8.290 nan 0.000 0.495 123 S N 0.235 115.980 115.700 0.075 0.000 2.381 123 S HA -0.240 4.222 4.470 -0.012 0.000 0.230 123 S C 2.845 177.483 174.600 0.064 0.000 1.052 123 S CA 2.867 61.111 58.200 0.073 0.000 1.068 123 S CB -0.278 62.965 63.200 0.072 0.000 0.918 123 S HN 1.863 nan 8.310 nan 0.000 0.448 124 S N 0.750 116.490 115.700 0.068 0.000 2.469 124 S HA 0.036 4.498 4.470 -0.012 0.000 0.238 124 S C 1.406 176.028 174.600 0.037 0.000 0.998 124 S CA 0.966 59.201 58.200 0.059 0.000 0.957 124 S CB -0.403 62.846 63.200 0.083 0.000 0.764 124 S HN 0.535 nan 8.310 nan 0.000 0.514 125 N N 0.764 119.485 118.700 0.034 0.000 2.280 125 N HA 0.360 5.093 4.740 -0.012 0.000 0.192 125 N C 1.208 176.724 175.510 0.010 0.000 1.109 125 N CA 0.118 53.177 53.050 0.016 0.000 0.855 125 N CB -0.090 38.405 38.487 0.014 0.000 0.974 125 N HN 0.486 nan 8.380 nan 0.000 0.482 126 I N 0.782 121.368 120.570 0.026 0.000 2.142 126 I HA -0.239 3.924 4.170 -0.012 0.000 0.240 126 I C 1.280 177.340 176.117 -0.095 0.000 1.078 126 I CA 1.254 62.581 61.300 0.046 0.000 1.343 126 I CB -0.105 37.962 38.000 0.113 0.000 1.046 126 I HN -0.086 nan 8.210 nan 0.000 0.405 127 D N 0.473 120.760 120.400 -0.189 0.000 2.264 127 D HA -0.127 4.506 4.640 -0.012 0.000 0.208 127 D C 1.839 177.932 176.300 -0.345 0.000 0.966 127 D CA 1.089 54.826 54.000 -0.438 0.000 0.864 127 D CB -0.296 40.343 40.800 -0.267 0.000 0.933 127 D HN 0.528 nan 8.370 nan 0.000 0.499 128 C N -0.875 118.322 119.300 -0.172 0.000 2.693 128 C HA 0.422 4.875 4.460 -0.012 0.000 0.286 128 C C 1.022 175.968 174.990 -0.074 0.000 1.277 128 C CA -0.698 58.254 59.018 -0.110 0.000 1.705 128 C CB -1.241 26.464 27.740 -0.058 0.000 1.879 128 C HN 0.160 nan 8.230 nan 0.000 0.607 129 L N -0.219 120.959 121.223 -0.076 0.000 4.232 129 L HA -0.158 4.175 4.340 -0.012 0.000 0.415 129 L C 0.489 177.370 176.870 0.018 0.000 1.168 129 L CA 0.605 55.443 54.840 -0.004 0.000 0.966 129 L CB -2.287 39.776 42.059 0.007 0.000 2.052 129 L HN 0.470 nan 8.230 nan 0.000 0.887 130 V N -0.624 119.295 119.914 0.009 0.000 2.834 130 V HA 0.311 4.423 4.120 -0.012 0.000 0.301 130 V C 1.338 177.452 176.094 0.032 0.000 1.066 130 V CA -0.262 62.047 62.300 0.014 0.000 1.052 130 V CB 1.650 33.472 31.823 -0.000 0.000 1.021 130 V HN 0.341 nan 8.190 nan 0.000 0.480 131 S N 4.350 120.066 115.700 0.026 0.000 2.642 131 S HA 0.149 4.612 4.470 -0.012 0.000 0.308 131 S C -0.094 174.535 174.600 0.048 0.000 1.255 131 S CA 0.305 58.527 58.200 0.037 0.000 1.057 131 S CB -0.455 62.743 63.200 -0.003 0.000 0.785 131 S HN 0.574 nan 8.310 nan 0.000 0.500 132 I N -0.873 119.766 120.570 0.116 0.000 3.264 132 I HA 1.047 5.210 4.170 -0.012 0.000 0.315 132 I C 0.258 176.492 176.117 0.194 0.000 1.154 132 I CA -1.220 60.169 61.300 0.149 0.000 0.962 132 I CB 2.076 40.190 38.000 0.191 0.000 1.265 132 I HN 0.661 nan 8.210 nan 0.000 0.463 133 G N 0.306 109.220 108.800 0.191 0.000 2.634 133 G HA2 0.627 4.579 3.960 -0.012 0.000 0.309 133 G HA3 0.627 4.579 3.960 -0.012 0.000 0.309 133 G C -1.724 173.298 174.900 0.204 0.000 1.299 133 G CA -0.494 44.628 45.100 0.038 0.000 0.798 133 G HN 0.671 nan 8.290 nan 0.000 0.490 134 T N 0.634 115.261 114.554 0.122 0.000 2.881 134 T HA 0.618 4.961 4.350 -0.012 0.000 0.290 134 T C -0.553 174.292 174.700 0.242 0.000 1.000 134 T CA -0.136 62.106 62.100 0.236 0.000 0.978 134 T CB 1.170 70.210 68.868 0.287 0.000 0.997 134 T HN 0.472 nan 8.240 nan 0.000 0.443 135 I N 4.067 124.793 120.570 0.259 0.000 2.530 135 I HA 0.749 4.911 4.170 -0.012 0.000 0.297 135 I C -0.864 175.448 176.117 0.325 0.000 1.011 135 I CA -1.202 60.221 61.300 0.204 0.000 1.107 135 I CB 1.622 39.692 38.000 0.116 0.000 1.285 135 I HN 0.652 nan 8.210 nan 0.000 0.436 136 F N 2.223 122.257 119.950 0.139 0.000 2.631 136 F HA 0.938 5.457 4.527 -0.013 0.000 0.308 136 F C -0.479 175.344 175.800 0.038 0.000 1.097 136 F CA -0.953 57.121 58.000 0.124 0.000 0.952 136 F CB 1.684 40.719 39.000 0.058 0.000 1.307 136 F HN 0.446 nan 8.300 nan 0.000 0.450 137 G N 2.099 111.014 108.800 0.191 0.000 2.719 137 G HA2 0.672 4.625 3.960 -0.012 0.000 0.298 137 G HA3 0.672 4.625 3.960 -0.012 0.000 0.298 137 G C -1.930 172.935 174.900 -0.059 0.000 1.433 137 G CA -0.891 44.169 45.100 -0.065 0.000 1.034 137 G HN 0.792 nan 8.290 nan 0.000 0.517 138 I N 1.427 121.850 120.570 -0.245 0.000 2.433 138 I HA 0.455 4.618 4.170 -0.012 0.000 0.292 138 I C -1.011 174.901 176.117 -0.342 0.000 1.001 138 I CA -0.863 60.323 61.300 -0.190 0.000 1.119 138 I CB 1.904 39.789 38.000 -0.191 0.000 1.289 138 I HN 0.389 nan 8.210 nan 0.000 0.438 139 Y N 4.024 124.364 120.300 0.067 0.000 2.562 139 Y HA 0.572 5.115 4.550 -0.012 0.000 0.343 139 Y C 0.061 176.109 175.900 0.246 0.000 1.025 139 Y CA -0.931 57.230 58.100 0.100 0.000 1.082 139 Y CB 1.592 40.090 38.460 0.063 0.000 1.264 139 Y HN 0.343 nan 8.280 nan 0.000 0.478 140 R N 1.342 122.069 120.500 0.378 0.000 2.297 140 R HA 0.245 4.578 4.340 -0.012 0.000 0.308 140 R C -0.453 175.929 176.300 0.136 0.000 1.029 140 R CA -0.973 55.272 56.100 0.241 0.000 0.929 140 R CB 1.094 31.487 30.300 0.155 0.000 1.046 140 R HN 0.526 nan 8.270 nan 0.000 0.461 141 K N 3.256 123.689 120.400 0.055 0.000 2.436 141 K HA -0.080 4.232 4.320 -0.012 0.000 0.282 141 K C 0.812 177.420 176.600 0.013 0.000 1.044 141 K CA -0.075 56.229 56.287 0.029 0.000 1.028 141 K CB 0.491 32.992 32.500 0.001 0.000 0.919 141 K HN 0.602 nan 8.250 nan 0.000 0.474 142 N N 2.379 121.087 118.700 0.014 0.000 2.132 142 N HA -0.097 4.636 4.740 -0.012 0.000 0.187 142 N C 0.119 175.628 175.510 -0.002 0.000 1.038 142 N CA 0.492 53.547 53.050 0.009 0.000 0.846 142 N CB -0.606 37.883 38.487 0.005 0.000 1.012 142 N HN 0.273 nan 8.380 nan 0.000 0.429 143 S N -0.228 115.467 115.700 -0.007 0.000 2.592 143 S HA 0.133 4.596 4.470 -0.012 0.000 0.256 143 S C 0.852 175.447 174.600 -0.008 0.000 1.369 143 S CA 0.334 58.529 58.200 -0.008 0.000 0.984 143 S CB 0.566 63.759 63.200 -0.011 0.000 0.919 143 S HN 0.508 nan 8.310 nan 0.000 0.576 144 T N 0.389 114.939 114.554 -0.007 0.000 3.010 144 T HA 0.134 4.476 4.350 -0.012 0.000 0.257 144 T C 0.259 174.956 174.700 -0.006 0.000 1.020 144 T CA -0.253 61.843 62.100 -0.007 0.000 0.938 144 T CB 0.037 68.901 68.868 -0.006 0.000 1.049 144 T HN 0.432 nan 8.240 nan 0.000 0.522 145 D N 2.073 122.469 120.400 -0.006 0.000 2.349 145 D HA 0.054 4.687 4.640 -0.012 0.000 0.239 145 D C 0.578 176.876 176.300 -0.003 0.000 1.315 145 D CA 0.146 54.143 54.000 -0.005 0.000 0.937 145 D CB 0.584 41.380 40.800 -0.006 0.000 1.133 145 D HN 0.100 nan 8.370 nan 0.000 0.489 146 E N 1.177 121.376 120.200 -0.002 0.000 2.392 146 E HA 0.077 4.420 4.350 -0.012 0.000 0.264 146 E C -2.055 174.545 176.600 0.001 0.000 1.024 146 E CA -1.217 55.183 56.400 0.001 0.000 0.903 146 E CB 0.620 30.322 29.700 0.002 0.000 0.963 146 E HN 0.150 nan 8.360 nan 0.000 0.432 147 P HA -0.033 nan 4.420 nan 0.000 0.264 147 P C -0.726 176.576 177.300 0.005 0.000 1.193 147 P CA 0.197 63.301 63.100 0.006 0.000 0.763 147 P CB 0.663 32.371 31.700 0.012 0.000 0.810 148 S N 0.308 116.008 115.700 0.000 0.000 2.656 148 S HA 0.187 4.649 4.470 -0.012 0.000 0.273 148 S C 1.018 175.612 174.600 -0.009 0.000 1.168 148 S CA -0.717 57.481 58.200 -0.002 0.000 0.817 148 S CB 1.490 64.687 63.200 -0.005 0.000 1.146 148 S HN 0.425 nan 8.310 nan 0.000 0.475 149 E N 0.862 121.055 120.200 -0.011 0.000 2.219 149 E HA -0.204 4.139 4.350 -0.012 0.000 0.198 149 E C 1.382 177.959 176.600 -0.039 0.000 0.998 149 E CA 1.597 57.983 56.400 -0.023 0.000 0.818 149 E CB -0.258 29.430 29.700 -0.020 0.000 0.741 149 E HN 0.647 nan 8.360 nan 0.000 0.477 150 K N 0.343 120.722 120.400 -0.035 0.000 2.209 150 K HA -0.136 4.177 4.320 -0.012 0.000 0.204 150 K C 1.566 178.126 176.600 -0.066 0.000 1.048 150 K CA 1.270 57.528 56.287 -0.047 0.000 0.940 150 K CB 0.019 32.498 32.500 -0.035 0.000 0.729 150 K HN 0.190 nan 8.250 nan 0.000 0.451 151 D N 0.895 121.263 120.400 -0.053 0.000 2.310 151 D HA -0.097 4.535 4.640 -0.012 0.000 0.212 151 D C 1.517 177.749 176.300 -0.113 0.000 0.965 151 D CA 0.898 54.861 54.000 -0.062 0.000 0.879 151 D CB 0.162 40.949 40.800 -0.021 0.000 0.921 151 D HN 0.273 nan 8.370 nan 0.000 0.510 152 A N 0.178 122.932 122.820 -0.111 0.000 2.195 152 A HA 0.119 4.432 4.320 -0.012 0.000 0.210 152 A C 1.556 179.000 177.584 -0.234 0.000 1.165 152 A CA -0.148 51.796 52.037 -0.154 0.000 0.806 152 A CB -0.076 18.886 19.000 -0.064 0.000 0.847 152 A HN 0.134 nan 8.150 nan 0.000 0.482 153 L N 1.225 122.336 121.223 -0.187 0.000 2.955 153 L HA 0.129 4.461 4.340 -0.012 0.000 0.238 153 L C -0.116 176.630 176.870 -0.207 0.000 1.359 153 L CA -0.031 54.709 54.840 -0.168 0.000 1.214 153 L CB -0.607 41.389 42.059 -0.105 0.000 1.600 153 L HN 0.451 nan 8.230 nan 0.000 0.442 154 Q N 1.587 121.167 119.800 -0.367 0.000 2.235 154 Q HA 0.424 4.757 4.340 -0.012 0.000 0.256 154 Q C -2.259 173.604 176.000 -0.230 0.000 0.951 154 Q CA -2.063 53.527 55.803 -0.354 0.000 0.890 154 Q CB 1.805 30.189 28.738 -0.590 0.000 1.279 154 Q HN 0.043 nan 8.270 nan 0.000 0.444 155 P HA -0.027 nan 4.420 nan 0.000 0.275 155 P C 0.355 177.756 177.300 0.169 0.000 1.227 155 P CA 0.113 63.234 63.100 0.034 0.000 0.781 155 P CB 0.849 32.568 31.700 0.033 0.000 0.906 156 G N 3.794 112.706 108.800 0.187 0.000 2.499 156 G HA2 -0.291 3.661 3.960 -0.012 0.000 0.221 156 G HA3 -0.291 3.661 3.960 -0.012 0.000 0.221 156 G C 1.419 176.438 174.900 0.198 0.000 1.109 156 G CA 0.404 45.641 45.100 0.228 0.000 0.749 156 G HN 0.692 nan 8.290 nan 0.000 0.568 157 R N -0.081 120.522 120.500 0.172 0.000 2.293 157 R HA 0.050 4.383 4.340 -0.012 0.000 0.219 157 R C 1.236 177.640 176.300 0.174 0.000 1.091 157 R CA 1.250 57.449 56.100 0.166 0.000 1.004 157 R CB -0.302 30.066 30.300 0.113 0.000 0.865 157 R HN 0.145 nan 8.270 nan 0.000 0.469 158 N N 0.622 119.452 118.700 0.217 0.000 2.336 158 N HA 0.141 4.874 4.740 -0.012 0.000 0.189 158 N C -0.009 175.613 175.510 0.186 0.000 1.113 158 N CA 0.093 53.285 53.050 0.237 0.000 0.858 158 N CB 0.182 38.832 38.487 0.272 0.000 0.970 158 N HN 0.145 nan 8.380 nan 0.000 0.471 159 L N 0.854 122.030 121.223 -0.078 0.000 2.485 159 L HA -0.006 4.327 4.340 -0.012 0.000 0.275 159 L C 1.525 178.150 176.870 -0.407 0.000 1.207 159 L CA -0.174 54.299 54.840 -0.612 0.000 0.855 159 L CB 0.752 42.200 42.059 -1.019 0.000 1.114 159 L HN 0.018 nan 8.230 nan 0.000 0.485 160 V N -0.566 119.138 119.914 -0.350 0.000 3.661 160 V HA 0.617 4.729 4.120 -0.012 0.000 0.271 160 V C 0.442 176.433 176.094 -0.171 0.000 1.315 160 V CA 0.514 62.735 62.300 -0.132 0.000 1.072 160 V CB 0.109 31.937 31.823 0.008 0.000 0.830 160 V HN 0.741 nan 8.190 nan 0.000 0.443 161 A N -0.460 122.131 122.820 -0.381 0.000 2.594 161 A HA 0.960 5.273 4.320 -0.012 0.000 0.296 161 A C -0.756 176.618 177.584 -0.349 0.000 1.056 161 A CA 0.093 51.989 52.037 -0.234 0.000 0.693 161 A CB 1.224 20.159 19.000 -0.107 0.000 1.278 161 A HN 1.809 nan 8.150 nan 0.000 0.408 162 A N -0.018 122.679 122.820 -0.206 0.000 2.608 162 A HA 1.054 5.367 4.320 -0.012 0.000 0.292 162 A C -0.045 177.276 177.584 -0.437 0.000 1.066 162 A CA 0.241 52.079 52.037 -0.331 0.000 0.676 162 A CB 0.908 19.723 19.000 -0.308 0.000 1.277 162 A HN 2.816 nan 8.150 nan 0.000 0.413 163 G N -1.018 107.181 108.800 -1.002 0.000 2.356 163 G HA2 0.712 4.664 3.960 -0.012 0.000 0.281 163 G HA3 0.712 4.664 3.960 -0.012 0.000 0.281 163 G C -1.491 172.896 174.900 -0.855 0.000 1.246 163 G CA 0.543 45.129 45.100 -0.856 0.000 0.889 163 G HN 2.339 nan 8.290 nan 0.000 0.486 164 Y N -2.495 117.536 120.300 -0.448 0.000 2.662 164 Y HA 0.818 5.360 4.550 -0.014 0.000 0.334 164 Y C -0.373 175.482 175.900 -0.075 0.000 1.185 164 Y CA -1.263 56.721 58.100 -0.194 0.000 1.074 164 Y CB 0.975 39.324 38.460 -0.185 0.000 1.330 164 Y HN 1.447 nan 8.280 nan 0.000 0.458 165 A N 2.377 125.259 122.820 0.104 0.000 2.317 165 A HA 0.752 5.065 4.320 -0.012 0.000 0.327 165 A C -1.803 175.586 177.584 -0.325 0.000 1.178 165 A CA -0.687 51.258 52.037 -0.152 0.000 0.817 165 A CB 1.243 20.121 19.000 -0.203 0.000 1.189 165 A HN 0.949 nan 8.150 nan 0.000 0.489 166 L N 2.772 123.779 121.223 -0.359 0.000 2.343 166 L HA 0.593 4.926 4.340 -0.012 0.000 0.278 166 L C -1.714 174.929 176.870 -0.378 0.000 0.996 166 L CA -0.286 54.351 54.840 -0.339 0.000 0.831 166 L CB 0.906 42.848 42.059 -0.194 0.000 1.232 166 L HN 0.575 nan 8.230 nan 0.000 0.413 167 Y N 5.175 125.500 120.300 0.042 0.000 2.821 167 Y HA 0.638 5.179 4.550 -0.016 0.000 0.331 167 Y C 0.968 176.878 175.900 0.017 0.000 1.251 167 Y CA -0.258 57.864 58.100 0.037 0.000 1.494 167 Y CB 0.280 38.767 38.460 0.045 0.000 1.493 167 Y HN 0.691 nan 8.280 nan 0.000 0.496 168 G N 0.234 109.077 108.800 0.073 0.000 3.019 168 G HA2 0.184 4.137 3.960 -0.012 0.000 0.152 168 G HA3 0.184 4.137 3.960 -0.012 0.000 0.152 168 G C 1.000 175.929 174.900 0.048 0.000 1.320 168 G CA -0.065 45.061 45.100 0.043 0.000 1.013 168 G HN 0.369 nan 8.290 nan 0.000 0.593 169 S N -0.844 114.873 115.700 0.029 0.000 2.442 169 S HA 0.331 4.794 4.470 -0.012 0.000 0.236 169 S C 0.939 175.555 174.600 0.027 0.000 1.007 169 S CA 1.182 59.399 58.200 0.029 0.000 0.965 169 S CB -0.285 62.930 63.200 0.024 0.000 0.773 169 S HN 1.380 nan 8.310 nan 0.000 0.504 170 A N 0.177 123.011 122.820 0.022 0.000 2.556 170 A HA 0.689 5.002 4.320 -0.012 0.000 0.294 170 A C -0.535 177.065 177.584 0.026 0.000 1.091 170 A CA -0.737 51.311 52.037 0.019 0.000 0.704 170 A CB 1.229 20.233 19.000 0.007 0.000 1.300 170 A HN 0.147 nan 8.150 nan 0.000 0.406 171 T N 1.615 116.194 114.554 0.043 0.000 2.767 171 T HA 0.552 4.895 4.350 -0.012 0.000 0.288 171 T C -0.367 174.386 174.700 0.089 0.000 0.963 171 T CA 0.186 62.335 62.100 0.081 0.000 1.019 171 T CB 0.504 69.475 68.868 0.171 0.000 0.923 171 T HN 0.598 nan 8.240 nan 0.000 0.468 172 M N 4.081 123.703 119.600 0.036 0.000 2.535 172 M HA 0.588 5.061 4.480 -0.012 0.000 0.314 172 M C -1.818 174.492 176.300 0.017 0.000 1.153 172 M CA -1.110 54.215 55.300 0.043 0.000 0.924 172 M CB 1.669 34.191 32.600 -0.130 0.000 1.710 172 M HN 0.344 nan 8.290 nan 0.000 0.451 173 L N 5.517 126.770 121.223 0.051 0.000 2.316 173 L HA 0.588 4.921 4.340 -0.012 0.000 0.280 173 L C -1.630 175.181 176.870 -0.098 0.000 1.006 173 L CA -0.520 54.235 54.840 -0.143 0.000 0.836 173 L CB 1.339 43.109 42.059 -0.482 0.000 1.221 173 L HN 0.555 nan 8.230 nan 0.000 0.418 174 V N 6.315 126.007 119.914 -0.369 0.000 2.350 174 V HA 0.382 4.495 4.120 -0.012 0.000 0.276 174 V C -0.155 175.750 176.094 -0.315 0.000 1.028 174 V CA -0.605 61.434 62.300 -0.435 0.000 0.860 174 V CB 1.832 33.086 31.823 -0.950 0.000 0.990 174 V HN 0.561 nan 8.190 nan 0.000 0.453 175 L N 5.483 126.669 121.223 -0.062 0.000 2.356 175 L HA 0.904 5.237 4.340 -0.012 0.000 0.277 175 L C 0.015 176.911 176.870 0.044 0.000 0.996 175 L CA -0.225 54.630 54.840 0.026 0.000 0.822 175 L CB 1.456 43.593 42.059 0.131 0.000 1.256 175 L HN 0.698 nan 8.230 nan 0.000 0.413 176 A N 6.283 129.139 122.820 0.061 0.000 2.342 176 A HA 0.922 5.235 4.320 -0.012 0.000 0.323 176 A C -0.659 177.095 177.584 0.285 0.000 1.125 176 A CA -0.559 51.554 52.037 0.126 0.000 0.785 176 A CB 1.118 20.179 19.000 0.101 0.000 1.221 176 A HN 0.797 nan 8.150 nan 0.000 0.463 177 M N 1.212 120.953 119.600 0.234 0.000 2.846 177 M HA 0.275 4.748 4.480 -0.012 0.000 0.282 177 M C 1.126 177.548 176.300 0.203 0.000 1.266 177 M CA -0.674 54.787 55.300 0.269 0.000 0.766 177 M CB 1.584 34.286 32.600 0.171 0.000 1.739 177 M HN 0.464 nan 8.290 nan 0.000 0.442 178 V N 1.116 121.147 119.914 0.196 0.000 2.370 178 V HA -0.303 3.810 4.120 -0.012 0.000 0.252 178 V C 1.118 177.239 176.094 0.046 0.000 1.068 178 V CA 2.762 65.136 62.300 0.125 0.000 1.061 178 V CB -0.570 31.321 31.823 0.113 0.000 0.656 178 V HN 0.828 nan 8.190 nan 0.000 0.455 179 N N -0.742 117.990 118.700 0.054 0.000 2.280 179 N HA 0.415 5.148 4.740 -0.012 0.000 0.192 179 N C 0.277 175.800 175.510 0.021 0.000 1.109 179 N CA 0.481 53.551 53.050 0.033 0.000 0.855 179 N CB 0.824 39.338 38.487 0.045 0.000 0.974 179 N HN 0.652 nan 8.380 nan 0.000 0.482 180 G N -0.494 108.315 108.800 0.014 0.000 2.359 180 G HA2 0.167 4.120 3.960 -0.012 0.000 0.293 180 G HA3 0.167 4.120 3.960 -0.012 0.000 0.293 180 G C -1.919 172.986 174.900 0.007 0.000 1.300 180 G CA -0.867 44.231 45.100 -0.003 0.000 0.888 180 G HN -0.095 nan 8.290 nan 0.000 0.541 181 V N 1.261 121.164 119.914 -0.018 0.000 2.581 181 V HA 0.724 4.836 4.120 -0.012 0.000 0.303 181 V C -0.465 175.582 176.094 -0.078 0.000 1.041 181 V CA -1.032 61.246 62.300 -0.037 0.000 0.907 181 V CB 1.787 33.575 31.823 -0.059 0.000 0.994 181 V HN 0.714 nan 8.190 nan 0.000 0.442 182 N N 1.328 119.945 118.700 -0.139 0.000 2.277 182 N HA 0.501 5.234 4.740 -0.012 0.000 0.286 182 N C -1.526 173.701 175.510 -0.472 0.000 1.140 182 N CA -0.360 52.465 53.050 -0.375 0.000 0.799 182 N CB 2.250 40.354 38.487 -0.638 0.000 1.596 182 N HN 0.573 nan 8.380 nan 0.000 0.473 183 C N 1.567 120.520 119.300 -0.579 0.000 2.355 183 C HA 0.655 5.108 4.460 -0.012 0.000 0.332 183 C C -0.593 173.995 174.990 -0.669 0.000 1.255 183 C CA -0.588 58.177 59.018 -0.422 0.000 1.792 183 C CB -0.942 26.689 27.740 -0.182 0.000 2.300 183 C HN 0.558 nan 8.230 nan 0.000 0.515 184 F N 2.698 122.590 119.950 -0.098 0.000 2.518 184 F HA 0.566 5.084 4.527 -0.016 0.000 0.323 184 F C 0.117 175.987 175.800 0.117 0.000 1.129 184 F CA -0.652 57.345 58.000 -0.006 0.000 0.920 184 F CB 1.227 40.231 39.000 0.007 0.000 1.160 184 F HN 0.430 nan 8.300 nan 0.000 0.440 185 M N 4.495 124.228 119.600 0.222 0.000 2.300 185 M HA 0.519 4.992 4.480 -0.012 0.000 0.348 185 M C -1.286 175.038 176.300 0.040 0.000 1.151 185 M CA -1.195 54.186 55.300 0.135 0.000 1.046 185 M CB 1.344 33.964 32.600 0.033 0.000 1.647 185 M HN 0.650 nan 8.290 nan 0.000 0.451 186 L N 4.941 126.087 121.223 -0.128 0.000 2.410 186 L HA 0.194 4.527 4.340 -0.012 0.000 0.273 186 L C -0.550 176.163 176.870 -0.263 0.000 1.144 186 L CA 0.668 55.198 54.840 -0.516 0.000 0.863 186 L CB 0.328 42.003 42.059 -0.640 0.000 1.140 186 L HN 0.611 nan 8.230 nan 0.000 0.463 187 D N 7.192 127.443 120.400 -0.247 0.000 2.411 187 D HA 0.247 4.880 4.640 -0.012 0.000 0.225 187 D C -1.860 174.354 176.300 -0.144 0.000 1.156 187 D CA -2.039 51.873 54.000 -0.147 0.000 0.874 187 D CB 1.652 42.384 40.800 -0.113 0.000 1.034 187 D HN 0.383 nan 8.370 nan 0.000 0.502 188 P HA -0.150 nan 4.420 nan 0.000 0.217 188 P C 1.017 178.283 177.300 -0.057 0.000 1.148 188 P CA 1.273 64.323 63.100 -0.084 0.000 0.828 188 P CB 0.297 31.963 31.700 -0.057 0.000 0.783 189 A N -0.114 122.681 122.820 -0.042 0.000 1.898 189 A HA -0.132 4.180 4.320 -0.012 0.000 0.216 189 A C 1.967 179.550 177.584 -0.001 0.000 1.181 189 A CA 1.819 53.850 52.037 -0.010 0.000 0.620 189 A CB -1.338 17.669 19.000 0.011 0.000 0.819 189 A HN 0.379 nan 8.150 nan 0.000 0.442 190 I N -4.985 115.576 120.570 -0.015 0.000 4.025 190 I HA 0.499 4.662 4.170 -0.012 0.000 0.336 190 I C 0.981 177.078 176.117 -0.033 0.000 1.390 190 I CA 0.274 61.573 61.300 -0.001 0.000 1.099 190 I CB -0.113 37.903 38.000 0.027 0.000 1.049 190 I HN 0.308 nan 8.210 nan 0.000 0.394 191 G N 2.166 110.921 108.800 -0.075 0.000 2.371 191 G HA2 -0.213 3.740 3.960 -0.012 0.000 0.299 191 G HA3 -0.213 3.740 3.960 -0.012 0.000 0.299 191 G C -0.359 174.469 174.900 -0.121 0.000 1.014 191 G CA 0.270 45.303 45.100 -0.111 0.000 1.097 191 G HN 0.597 nan 8.290 nan 0.000 0.512 192 E N -0.996 119.103 120.200 -0.168 0.000 2.314 192 E HA 0.478 4.820 4.350 -0.012 0.000 0.272 192 E C -0.622 175.857 176.600 -0.200 0.000 0.884 192 E CA -0.877 55.459 56.400 -0.106 0.000 0.753 192 E CB 1.286 30.974 29.700 -0.019 0.000 1.213 192 E HN 0.112 nan 8.360 nan 0.000 0.432 193 F N 2.012 121.960 119.950 -0.004 0.000 2.421 193 F HA 0.293 4.825 4.527 0.010 0.000 0.358 193 F C 0.452 176.308 175.800 0.094 0.000 1.115 193 F CA -0.408 57.609 58.000 0.028 0.000 1.160 193 F CB 0.418 39.396 39.000 -0.036 0.000 1.123 193 F HN 0.235 nan 8.300 nan 0.000 0.508 194 I N 4.489 125.201 120.570 0.236 0.000 2.412 194 I HA 0.229 4.391 4.170 -0.012 0.000 0.296 194 I C -0.459 175.796 176.117 0.229 0.000 0.987 194 I CA -0.809 60.618 61.300 0.211 0.000 1.180 194 I CB 1.430 39.475 38.000 0.075 0.000 1.340 194 I HN 0.334 nan 8.210 nan 0.000 0.455 195 L N 7.781 129.129 121.223 0.208 0.000 2.559 195 L HA 0.119 4.452 4.340 -0.012 0.000 0.274 195 L C 0.730 177.502 176.870 -0.163 0.000 1.205 195 L CA 0.763 55.495 54.840 -0.180 0.000 0.907 195 L CB 0.589 42.557 42.059 -0.151 0.000 1.153 195 L HN 0.609 nan 8.230 nan 0.000 0.490 196 V N -0.587 119.172 119.914 -0.259 0.000 3.431 196 V HA 0.477 4.590 4.120 -0.012 0.000 0.255 196 V C -0.141 175.860 176.094 -0.154 0.000 1.403 196 V CA 0.016 62.230 62.300 -0.145 0.000 1.101 196 V CB 0.346 32.118 31.823 -0.084 0.000 0.891 196 V HN 0.735 nan 8.190 nan 0.000 0.446 197 D N 1.634 121.888 120.400 -0.243 0.000 2.686 197 D HA 0.414 5.047 4.640 -0.012 0.000 0.249 197 D C -1.013 175.137 176.300 -0.249 0.000 1.260 197 D CA -0.178 53.710 54.000 -0.186 0.000 0.910 197 D CB 2.872 43.591 40.800 -0.135 0.000 1.323 197 D HN 0.229 nan 8.370 nan 0.000 0.561 198 R N 1.519 121.926 120.500 -0.154 0.000 2.368 198 R HA 0.167 4.500 4.340 -0.012 0.000 0.302 198 R C -0.504 175.761 176.300 -0.058 0.000 1.002 198 R CA -0.246 55.788 56.100 -0.110 0.000 0.929 198 R CB 0.674 30.967 30.300 -0.013 0.000 1.073 198 R HN 0.282 nan 8.270 nan 0.000 0.464 199 D N 2.277 122.657 120.400 -0.033 0.000 2.802 199 D HA -0.152 4.481 4.640 -0.012 0.000 0.229 199 D C -0.964 175.316 176.300 -0.033 0.000 1.203 199 D CA 0.515 54.508 54.000 -0.012 0.000 0.712 199 D CB -0.353 40.456 40.800 0.015 0.000 0.973 199 D HN 0.185 nan 8.370 nan 0.000 0.407 200 V N 2.732 122.613 119.914 -0.055 0.000 2.585 200 V HA 0.138 4.251 4.120 -0.012 0.000 0.296 200 V C 0.910 176.982 176.094 -0.037 0.000 1.035 200 V CA 0.378 62.648 62.300 -0.051 0.000 1.084 200 V CB 1.298 33.082 31.823 -0.065 0.000 0.953 200 V HN 0.154 nan 8.190 nan 0.000 0.483 201 K N 4.647 125.030 120.400 -0.028 0.000 2.378 201 K HA 0.541 4.854 4.320 -0.012 0.000 0.252 201 K C -0.581 176.011 176.600 -0.014 0.000 0.931 201 K CA -0.685 55.590 56.287 -0.020 0.000 0.794 201 K CB 2.909 35.400 32.500 -0.014 0.000 1.181 201 K HN 0.626 nan 8.250 nan 0.000 0.425 202 I N 1.728 122.292 120.570 -0.009 0.000 2.581 202 I HA 0.113 4.276 4.170 -0.012 0.000 0.288 202 I C 0.261 176.384 176.117 0.011 0.000 1.047 202 I CA -0.372 60.929 61.300 0.002 0.000 1.374 202 I CB 0.721 38.726 38.000 0.008 0.000 1.423 202 I HN 0.374 nan 8.210 nan 0.000 0.549 203 K N 5.515 125.925 120.400 0.018 0.000 2.469 203 K HA -0.008 4.304 4.320 -0.012 0.000 0.274 203 K C 0.825 177.441 176.600 0.027 0.000 0.983 203 K CA -0.256 56.041 56.287 0.018 0.000 0.974 203 K CB 0.534 33.044 32.500 0.017 0.000 0.913 203 K HN 0.483 nan 8.250 nan 0.000 0.493 204 K N 1.847 122.261 120.400 0.025 0.000 2.148 204 K HA -0.088 4.225 4.320 -0.012 0.000 0.204 204 K C 0.429 177.061 176.600 0.052 0.000 1.050 204 K CA 1.304 57.611 56.287 0.033 0.000 0.942 204 K CB 0.055 32.571 32.500 0.027 0.000 0.724 204 K HN 0.409 nan 8.250 nan 0.000 0.446 205 K N -0.031 120.400 120.400 0.051 0.000 2.513 205 K HA 0.350 4.662 4.320 -0.012 0.000 0.251 205 K C -0.480 176.145 176.600 0.043 0.000 0.939 205 K CA -0.390 55.943 56.287 0.078 0.000 0.793 205 K CB 1.948 34.500 32.500 0.086 0.000 1.241 205 K HN 0.068 nan 8.250 nan 0.000 0.431 206 G N 0.073 108.909 108.800 0.060 0.000 2.671 206 G HA2 0.359 4.311 3.960 -0.012 0.000 0.275 206 G HA3 0.359 4.311 3.960 -0.012 0.000 0.275 206 G C -0.170 174.537 174.900 -0.321 0.000 1.368 206 G CA -0.446 44.631 45.100 -0.039 0.000 1.044 206 G HN 0.582 nan 8.290 nan 0.000 0.543 207 S N -1.426 113.994 115.700 -0.467 0.000 3.093 207 S HA 0.454 4.916 4.470 -0.012 0.000 0.251 207 S C -0.261 174.024 174.600 -0.525 0.000 0.905 207 S CA -0.374 57.221 58.200 -1.009 0.000 1.124 207 S CB -0.399 62.472 63.200 -0.548 0.000 1.124 207 S HN 0.387 nan 8.310 nan 0.000 0.574 208 I N 2.516 123.021 120.570 -0.108 0.000 2.607 208 I HA 0.495 4.657 4.170 -0.012 0.000 0.290 208 I C -1.279 175.082 176.117 0.407 0.000 1.129 208 I CA -1.176 60.225 61.300 0.168 0.000 1.042 208 I CB 2.205 40.271 38.000 0.110 0.000 1.242 208 I HN 0.428 nan 8.210 nan 0.000 0.421 209 Y N 3.541 124.026 120.300 0.308 0.000 2.468 209 Y HA 0.796 5.340 4.550 -0.011 0.000 0.342 209 Y C -0.528 175.499 175.900 0.212 0.000 1.021 209 Y CA -1.282 56.980 58.100 0.269 0.000 1.079 209 Y CB 1.815 40.394 38.460 0.198 0.000 1.226 209 Y HN 0.404 nan 8.280 nan 0.000 0.460 210 S N 5.631 121.460 115.700 0.214 0.000 2.779 210 S HA 0.762 5.224 4.470 -0.012 0.000 0.293 210 S C -1.410 173.262 174.600 0.119 0.000 1.150 210 S CA -0.536 57.785 58.200 0.201 0.000 1.057 210 S CB 0.134 63.589 63.200 0.424 0.000 1.021 210 S HN 0.858 nan 8.310 nan 0.000 0.485 211 I N 3.622 124.159 120.570 -0.056 0.000 2.947 211 I HA 0.379 4.542 4.170 -0.012 0.000 0.301 211 I C -1.586 174.019 176.117 -0.853 0.000 1.453 211 I CA -0.721 60.331 61.300 -0.414 0.000 0.984 211 I CB 1.862 39.738 38.000 -0.206 0.000 1.333 211 I HN 0.583 nan 8.210 nan 0.000 0.475 212 N N 4.519 122.630 118.700 -0.982 0.000 2.482 212 N HA 0.144 4.877 4.740 -0.012 0.000 0.242 212 N C 0.227 175.698 175.510 -0.065 0.000 1.100 212 N CA 0.230 52.881 53.050 -0.665 0.000 0.946 212 N CB 0.560 38.854 38.487 -0.322 0.000 1.227 212 N HN 0.554 nan 8.380 nan 0.000 0.508 213 E N 1.461 121.638 120.200 -0.039 0.000 2.516 213 E HA -0.038 4.305 4.350 -0.012 0.000 0.199 213 E C 1.294 177.833 176.600 -0.102 0.000 1.069 213 E CA 0.113 56.571 56.400 0.098 0.000 0.876 213 E CB 0.173 29.947 29.700 0.123 0.000 0.843 213 E HN 0.694 nan 8.360 nan 0.000 0.530 214 G N 0.134 108.800 108.800 -0.222 0.000 2.534 214 G HA2 -0.196 3.757 3.960 -0.012 0.000 0.217 214 G HA3 -0.196 3.757 3.960 -0.012 0.000 0.217 214 G C 0.734 175.332 174.900 -0.503 0.000 1.128 214 G CA 0.159 45.046 45.100 -0.355 0.000 0.784 214 G HN 0.253 nan 8.290 nan 0.000 0.542 215 Y N 0.608 120.645 120.300 -0.439 0.000 2.532 215 Y HA 0.469 5.011 4.550 -0.013 0.000 0.283 215 Y C 2.350 177.447 175.900 -1.337 0.000 1.181 215 Y CA -0.520 57.178 58.100 -0.670 0.000 1.256 215 Y CB 0.058 38.212 38.460 -0.511 0.000 1.112 215 Y HN 0.195 nan 8.280 nan 0.000 0.521 216 A N 0.543 122.792 122.820 -0.951 0.000 1.978 216 A HA -0.245 4.067 4.320 -0.012 0.000 0.220 216 A C 2.312 179.652 177.584 -0.407 0.000 1.170 216 A CA 1.698 53.280 52.037 -0.759 0.000 0.636 216 A CB -0.320 18.551 19.000 -0.215 0.000 0.810 216 A HN 0.420 nan 8.150 nan 0.000 0.448 217 K N -0.661 119.563 120.400 -0.294 0.000 2.365 217 K HA -0.092 4.220 4.320 -0.012 0.000 0.199 217 K C 0.783 177.315 176.600 -0.113 0.000 1.045 217 K CA 1.181 57.379 56.287 -0.148 0.000 0.962 217 K CB 0.060 32.496 32.500 -0.108 0.000 0.759 217 K HN 0.433 nan 8.250 nan 0.000 0.469 218 E N -0.189 119.908 120.200 -0.173 0.000 2.489 218 E HA 0.047 4.390 4.350 -0.012 0.000 0.204 218 E C -0.159 176.473 176.600 0.053 0.000 1.006 218 E CA -0.098 56.270 56.400 -0.054 0.000 0.936 218 E CB 0.179 29.871 29.700 -0.014 0.000 1.002 218 E HN 0.049 nan 8.360 nan 0.000 0.488 219 F N 3.218 123.167 119.950 -0.001 0.000 2.563 219 F HA 0.027 4.546 4.527 -0.013 0.000 0.363 219 F C 1.158 176.923 175.800 -0.059 0.000 1.123 219 F CA -1.384 56.595 58.000 -0.034 0.000 1.307 219 F CB 0.013 38.985 39.000 -0.047 0.000 1.115 219 F HN -0.086 nan 8.300 nan 0.000 0.592 220 D N 2.686 123.161 120.400 0.125 0.000 2.344 220 D HA 0.212 4.845 4.640 -0.012 0.000 0.244 220 D C -2.234 173.980 176.300 -0.142 0.000 1.134 220 D CA -1.687 52.302 54.000 -0.018 0.000 0.930 220 D CB 0.287 41.069 40.800 -0.030 0.000 1.175 220 D HN 0.132 nan 8.370 nan 0.000 0.437 221 P HA -0.203 nan 4.420 nan 0.000 0.217 221 P C 1.107 178.026 177.300 -0.636 0.000 1.148 221 P CA 2.314 65.197 63.100 -0.363 0.000 0.828 221 P CB -0.001 31.479 31.700 -0.366 0.000 0.783 222 A N -0.651 121.673 122.820 -0.825 0.000 1.873 222 A HA -0.162 4.151 4.320 -0.012 0.000 0.215 222 A C 2.135 179.388 177.584 -0.552 0.000 1.186 222 A CA 1.331 52.848 52.037 -0.866 0.000 0.616 222 A CB -1.430 16.770 19.000 -1.334 0.000 0.823 222 A HN 0.026 nan 8.150 nan 0.000 0.442 223 I N 0.339 120.607 120.570 -0.503 0.000 2.226 223 I HA -0.182 3.981 4.170 -0.012 0.000 0.245 223 I C 2.525 178.496 176.117 -0.244 0.000 1.100 223 I CA 2.013 63.089 61.300 -0.373 0.000 1.374 223 I CB -1.838 35.843 38.000 -0.532 0.000 1.057 223 I HN 0.267 nan 8.210 nan 0.000 0.413 224 T N 0.209 114.660 114.554 -0.171 0.000 2.684 224 T HA -0.246 4.096 4.350 -0.012 0.000 0.267 224 T C 1.843 176.493 174.700 -0.084 0.000 1.036 224 T CA 1.758 63.825 62.100 -0.056 0.000 1.148 224 T CB -0.228 68.632 68.868 -0.014 0.000 0.863 224 T HN 0.407 nan 8.240 nan 0.000 0.436 225 E N -0.332 119.798 120.200 -0.118 0.000 2.051 225 E HA -0.194 4.149 4.350 -0.012 0.000 0.192 225 E C 2.044 178.605 176.600 -0.065 0.000 0.991 225 E CA 1.038 57.398 56.400 -0.067 0.000 0.799 225 E CB -0.249 29.441 29.700 -0.016 0.000 0.748 225 E HN 0.598 nan 8.360 nan 0.000 0.449 226 Y N 1.060 121.239 120.300 -0.201 0.000 2.128 226 Y HA -0.211 4.332 4.550 -0.013 0.000 0.284 226 Y C 1.956 177.690 175.900 -0.277 0.000 1.154 226 Y CA 1.874 59.842 58.100 -0.220 0.000 1.149 226 Y CB -0.188 38.136 38.460 -0.227 0.000 0.976 226 Y HN 0.062 nan 8.280 nan 0.000 0.505 227 I N -0.179 120.224 120.570 -0.279 0.000 2.179 227 I HA -0.329 3.834 4.170 -0.012 0.000 0.242 227 I C 2.463 178.368 176.117 -0.353 0.000 1.088 227 I CA 1.749 62.794 61.300 -0.426 0.000 1.357 227 I CB -0.491 37.385 38.000 -0.206 0.000 1.051 227 I HN 0.235 nan 8.210 nan 0.000 0.409 228 Q N 1.331 121.031 119.800 -0.165 0.000 2.096 228 Q HA -0.248 4.084 4.340 -0.012 0.000 0.204 228 Q C 2.228 178.201 176.000 -0.044 0.000 0.982 228 Q CA 1.767 57.554 55.803 -0.027 0.000 0.850 228 Q CB -0.321 28.395 28.738 -0.038 0.000 0.901 228 Q HN 0.270 nan 8.270 nan 0.000 0.422 229 R N -0.640 119.740 120.500 -0.200 0.000 2.115 229 R HA -0.080 4.253 4.340 -0.012 0.000 0.230 229 R C 1.587 177.661 176.300 -0.377 0.000 1.111 229 R CA 1.173 57.131 56.100 -0.237 0.000 0.976 229 R CB 0.108 30.246 30.300 -0.269 0.000 0.870 229 R HN 0.072 nan 8.270 nan 0.000 0.445 230 K N 0.492 120.521 120.400 -0.618 0.000 2.217 230 K HA -0.090 4.223 4.320 -0.012 0.000 0.202 230 K C 1.722 178.096 176.600 -0.376 0.000 1.051 230 K CA 1.215 57.077 56.287 -0.709 0.000 0.952 230 K CB 0.101 31.948 32.500 -1.087 0.000 0.736 230 K HN 0.247 nan 8.250 nan 0.000 0.453 231 K N -0.635 119.585 120.400 -0.300 0.000 2.166 231 K HA 0.084 4.397 4.320 -0.012 0.000 0.201 231 K C 0.136 176.425 176.600 -0.519 0.000 1.052 231 K CA 0.538 56.627 56.287 -0.331 0.000 0.969 231 K CB 0.244 32.576 32.500 -0.279 0.000 0.761 231 K HN -0.054 nan 8.250 nan 0.000 0.459 232 F N 1.714 121.595 119.950 -0.115 0.000 2.449 232 F HA 0.310 4.830 4.527 -0.012 0.000 0.344 232 F C -2.518 173.227 175.800 -0.092 0.000 1.180 232 F CA -2.891 55.062 58.000 -0.079 0.000 1.209 232 F CB 0.790 39.750 39.000 -0.068 0.000 1.440 232 F HN -0.285 nan 8.300 nan 0.000 0.526 233 P HA -0.000 nan 4.420 nan 0.000 0.263 233 P C -1.615 175.699 177.300 0.023 0.000 1.195 233 P CA -0.827 62.267 63.100 -0.009 0.000 0.762 233 P CB 0.506 32.203 31.700 -0.006 0.000 0.799 234 P HA -0.164 nan 4.420 nan 0.000 0.220 234 P C 0.521 177.829 177.300 0.012 0.000 1.148 234 P CA 1.441 64.548 63.100 0.010 0.000 0.803 234 P CB 0.089 31.787 31.700 -0.004 0.000 0.782 235 D N -1.329 119.078 120.400 0.012 0.000 2.340 235 D HA -0.026 4.607 4.640 -0.012 0.000 0.217 235 D C 0.184 176.494 176.300 0.018 0.000 1.081 235 D CA -0.510 53.499 54.000 0.014 0.000 0.842 235 D CB -1.403 39.407 40.800 0.016 0.000 0.934 235 D HN 0.069 nan 8.370 nan 0.000 0.511 236 N N -0.437 118.275 118.700 0.021 0.000 2.741 236 N HA -0.208 4.524 4.740 -0.012 0.000 0.251 236 N C -0.471 175.050 175.510 0.019 0.000 1.112 236 N CA 0.795 53.857 53.050 0.021 0.000 0.750 236 N CB -1.212 37.286 38.487 0.020 0.000 1.119 236 N HN 0.479 nan 8.380 nan 0.000 0.561 237 S N -0.641 115.074 115.700 0.025 0.000 2.624 237 S HA 0.647 5.110 4.470 -0.012 0.000 0.263 237 S C 0.754 175.374 174.600 0.033 0.000 1.287 237 S CA -0.439 57.780 58.200 0.032 0.000 0.990 237 S CB 1.446 64.678 63.200 0.053 0.000 0.950 237 S HN 0.407 nan 8.310 nan 0.000 0.561 238 A N 1.755 124.595 122.820 0.034 0.000 2.477 238 A HA 0.516 4.829 4.320 -0.012 0.000 0.246 238 A C -2.232 175.395 177.584 0.072 0.000 1.078 238 A CA -1.187 50.867 52.037 0.027 0.000 0.770 238 A CB -1.094 17.912 19.000 0.010 0.000 1.011 238 A HN 0.703 nan 8.150 nan 0.000 0.494 239 P HA 0.167 nan 4.420 nan 0.000 0.272 239 P C -0.647 176.781 177.300 0.214 0.000 1.223 239 P CA 0.039 63.181 63.100 0.070 0.000 0.784 239 P CB 0.179 31.846 31.700 -0.055 0.000 0.923 240 Y N 0.546 120.852 120.300 0.011 0.000 2.480 240 Y HA 0.337 4.880 4.550 -0.012 0.000 0.338 240 Y C 1.681 177.672 175.900 0.152 0.000 1.220 240 Y CA 0.025 58.187 58.100 0.104 0.000 1.430 240 Y CB -0.334 38.244 38.460 0.196 0.000 1.311 240 Y HN 0.379 nan 8.280 nan 0.000 0.575 241 G N 0.495 109.410 108.800 0.192 0.000 2.507 241 G HA2 0.532 4.485 3.960 -0.012 0.000 0.271 241 G HA3 0.532 4.485 3.960 -0.012 0.000 0.271 241 G C -1.029 173.882 174.900 0.018 0.000 1.189 241 G CA -0.310 44.847 45.100 0.094 0.000 0.859 241 G HN 0.810 nan 8.290 nan 0.000 0.542 242 A N 1.403 124.156 122.820 -0.111 0.000 2.324 242 A HA 0.902 5.214 4.320 -0.012 0.000 0.330 242 A C -0.083 177.402 177.584 -0.164 0.000 1.165 242 A CA -0.728 51.074 52.037 -0.392 0.000 0.813 242 A CB 1.214 19.959 19.000 -0.425 0.000 1.197 242 A HN 0.531 nan 8.150 nan 0.000 0.484 243 R N 0.581 121.001 120.500 -0.134 0.000 2.515 243 R HA 0.353 4.686 4.340 -0.012 0.000 0.278 243 R C -2.385 174.004 176.300 0.148 0.000 1.107 243 R CA -0.407 55.707 56.100 0.023 0.000 0.945 243 R CB 1.400 31.730 30.300 0.051 0.000 1.219 243 R HN 0.789 nan 8.270 nan 0.000 0.434 244 Y N 2.448 122.754 120.300 0.010 0.000 2.379 244 Y HA 0.153 4.697 4.550 -0.010 0.000 0.342 244 Y C 0.479 176.421 175.900 0.071 0.000 1.126 244 Y CA -0.396 57.744 58.100 0.067 0.000 1.310 244 Y CB 0.842 39.336 38.460 0.056 0.000 1.115 244 Y HN 0.341 nan 8.280 nan 0.000 0.505 245 V N 3.141 122.943 119.914 -0.187 0.000 2.343 245 V HA -0.059 4.053 4.120 -0.012 0.000 0.247 245 V C 1.809 177.757 176.094 -0.244 0.000 1.051 245 V CA 2.548 64.753 62.300 -0.159 0.000 1.036 245 V CB -0.772 30.976 31.823 -0.125 0.000 0.654 245 V HN 1.187 nan 8.190 nan 0.000 0.451 246 G N -0.810 107.664 108.800 -0.544 0.000 2.201 246 G HA2 -0.197 3.755 3.960 -0.012 0.000 0.212 246 G HA3 -0.197 3.755 3.960 -0.012 0.000 0.212 246 G C 0.269 175.076 174.900 -0.155 0.000 0.994 246 G CA 0.135 45.006 45.100 -0.381 0.000 0.644 246 G HN 0.515 nan 8.290 nan 0.000 0.508 247 S N 0.608 116.210 115.700 -0.163 0.000 2.498 247 S HA 0.570 5.033 4.470 -0.012 0.000 0.317 247 S C 1.109 175.617 174.600 -0.155 0.000 1.090 247 S CA 0.085 58.231 58.200 -0.089 0.000 1.089 247 S CB 1.573 64.734 63.200 -0.064 0.000 0.997 247 S HN 0.382 nan 8.310 nan 0.000 0.470 248 M N 3.698 123.226 119.600 -0.119 0.000 2.082 248 M HA -0.125 4.347 4.480 -0.012 0.000 0.258 248 M C 1.977 178.028 176.300 -0.416 0.000 1.069 248 M CA 2.091 57.229 55.300 -0.271 0.000 1.102 248 M CB -0.318 32.192 32.600 -0.149 0.000 1.336 248 M HN 0.583 nan 8.290 nan 0.000 0.404 249 V N 0.605 120.325 119.914 -0.324 0.000 2.324 249 V HA -0.279 3.833 4.120 -0.012 0.000 0.250 249 V C 2.351 178.208 176.094 -0.394 0.000 1.060 249 V CA 2.379 64.411 62.300 -0.448 0.000 1.042 249 V CB -0.866 30.767 31.823 -0.318 0.000 0.650 249 V HN 0.642 nan 8.190 nan 0.000 0.450 250 A N -0.708 121.961 122.820 -0.251 0.000 1.873 250 A HA -0.195 4.118 4.320 -0.012 0.000 0.215 250 A C 2.032 179.503 177.584 -0.189 0.000 1.186 250 A CA 1.768 53.704 52.037 -0.168 0.000 0.616 250 A CB -0.747 18.182 19.000 -0.118 0.000 0.823 250 A HN 0.636 nan 8.150 nan 0.000 0.442 251 D N -0.188 120.052 120.400 -0.266 0.000 2.117 251 D HA -0.099 4.534 4.640 -0.012 0.000 0.197 251 D C 2.095 178.207 176.300 -0.314 0.000 0.987 251 D CA 1.465 55.321 54.000 -0.241 0.000 0.829 251 D CB -0.273 40.411 40.800 -0.194 0.000 0.961 251 D HN 0.219 nan 8.370 nan 0.000 0.460 252 V N 0.720 120.326 119.914 -0.513 0.000 2.358 252 V HA -0.239 3.874 4.120 -0.012 0.000 0.246 252 V C 2.338 178.291 176.094 -0.235 0.000 1.047 252 V CA 1.631 63.681 62.300 -0.417 0.000 1.035 252 V CB -0.558 30.958 31.823 -0.511 0.000 0.658 252 V HN 0.211 nan 8.190 nan 0.000 0.452 253 H N 0.613 119.496 119.070 -0.311 0.000 2.353 253 H HA -0.166 4.384 4.556 -0.010 0.000 0.300 253 H C 2.462 177.698 175.328 -0.153 0.000 1.090 253 H CA 2.286 58.255 56.048 -0.131 0.000 1.327 253 H CB -0.123 29.596 29.762 -0.071 0.000 1.383 253 H HN 0.239 nan 8.280 nan 0.000 0.508 254 R N -0.490 119.848 120.500 -0.270 0.000 2.096 254 R HA -0.122 4.210 4.340 -0.012 0.000 0.235 254 R C 1.818 177.952 176.300 -0.277 0.000 1.127 254 R CA 1.868 57.718 56.100 -0.417 0.000 0.968 254 R CB -0.311 29.814 30.300 -0.292 0.000 0.861 254 R HN 0.374 nan 8.270 nan 0.000 0.440 255 T N 1.952 116.427 114.554 -0.132 0.000 2.720 255 T HA -0.170 4.173 4.350 -0.012 0.000 0.268 255 T C 1.685 176.359 174.700 -0.042 0.000 1.037 255 T CA 1.322 63.411 62.100 -0.017 0.000 1.144 255 T CB -0.258 68.633 68.868 0.038 0.000 0.864 255 T HN 0.176 nan 8.240 nan 0.000 0.444 256 L N 2.123 123.275 121.223 -0.118 0.000 2.017 256 L HA -0.050 4.283 4.340 -0.012 0.000 0.208 256 L C 2.483 179.282 176.870 -0.118 0.000 1.073 256 L CA 1.724 56.500 54.840 -0.107 0.000 0.745 256 L CB -0.676 41.317 42.059 -0.109 0.000 0.894 256 L HN 0.296 nan 8.230 nan 0.000 0.432 257 V N -4.563 115.216 119.914 -0.225 0.000 3.354 257 V HA -0.055 4.058 4.120 -0.012 0.000 0.258 257 V C 1.924 178.115 176.094 0.162 0.000 1.159 257 V CA 0.918 63.154 62.300 -0.107 0.000 1.125 257 V CB -0.985 30.703 31.823 -0.225 0.000 0.774 257 V HN 0.514 nan 8.190 nan 0.000 0.464 258 Y N 1.455 121.702 120.300 -0.090 0.000 2.498 258 Y HA 0.548 5.091 4.550 -0.012 0.000 0.259 258 Y C 1.647 177.523 175.900 -0.041 0.000 1.086 258 Y CA -0.049 58.017 58.100 -0.057 0.000 1.287 258 Y CB 0.894 39.327 38.460 -0.046 0.000 1.146 258 Y HN 0.538 nan 8.280 nan 0.000 0.523 259 G N 0.404 109.282 108.800 0.130 0.000 2.757 259 G HA2 0.197 4.150 3.960 -0.012 0.000 0.638 259 G HA3 0.197 4.150 3.960 -0.012 0.000 0.638 259 G C -0.003 174.963 174.900 0.110 0.000 1.344 259 G CA -0.623 44.529 45.100 0.086 0.000 0.855 259 G HN 0.989 nan 8.290 nan 0.000 0.537 260 G N -1.259 107.614 108.800 0.121 0.000 2.416 260 G HA2 0.395 4.348 3.960 -0.012 0.000 0.203 260 G HA3 0.395 4.348 3.960 -0.012 0.000 0.203 260 G C -0.420 174.619 174.900 0.231 0.000 1.227 260 G CA 0.201 45.415 45.100 0.190 0.000 1.041 260 G HN 2.247 nan 8.290 nan 0.000 0.546 261 I N -0.508 120.239 120.570 0.295 0.000 2.722 261 I HA 0.744 4.906 4.170 -0.012 0.000 0.295 261 I C -1.470 174.838 176.117 0.319 0.000 1.161 261 I CA -1.229 60.240 61.300 0.281 0.000 1.032 261 I CB 1.859 40.026 38.000 0.278 0.000 1.244 261 I HN 0.810 nan 8.210 nan 0.000 0.421 262 F N 8.076 128.108 119.950 0.136 0.000 2.520 262 F HA 0.744 5.265 4.527 -0.010 0.000 0.322 262 F C -1.427 174.449 175.800 0.126 0.000 1.103 262 F CA -0.608 57.478 58.000 0.143 0.000 0.926 262 F CB 1.673 40.739 39.000 0.110 0.000 1.154 262 F HN 0.267 nan 8.300 nan 0.000 0.453 263 M N 6.755 125.845 119.600 -0.850 0.000 2.326 263 M HA 0.306 4.778 4.480 -0.012 0.000 0.292 263 M C -1.957 173.927 176.300 -0.693 0.000 1.081 263 M CA -0.679 54.254 55.300 -0.611 0.000 0.919 263 M CB 2.455 34.870 32.600 -0.309 0.000 1.634 263 M HN 0.629 nan 8.290 nan 0.000 0.451 264 Y N 4.305 124.355 120.300 -0.416 0.000 2.513 264 Y HA 0.402 4.945 4.550 -0.013 0.000 0.341 264 Y C -2.636 173.197 175.900 -0.112 0.000 1.075 264 Y CA -2.153 55.834 58.100 -0.190 0.000 1.190 264 Y CB 0.816 39.268 38.460 -0.014 0.000 1.111 264 Y HN 0.349 nan 8.280 nan 0.000 0.644 265 P HA 0.296 nan 4.420 nan 0.000 0.275 265 P C -0.508 176.849 177.300 0.095 0.000 1.266 265 P CA -0.264 62.851 63.100 0.024 0.000 0.793 265 P CB 1.288 32.945 31.700 -0.073 0.000 1.074 266 A N 1.381 124.246 122.820 0.076 0.000 2.354 266 A HA 0.449 4.762 4.320 -0.012 0.000 0.269 266 A C 0.394 178.038 177.584 0.100 0.000 1.109 266 A CA -0.285 51.798 52.037 0.076 0.000 0.800 266 A CB -0.638 18.393 19.000 0.052 0.000 1.045 266 A HN 0.757 nan 8.150 nan 0.000 0.489 267 N N 0.616 119.370 118.700 0.089 0.000 2.890 267 N HA 0.393 5.126 4.740 -0.012 0.000 0.317 267 N C 0.052 175.605 175.510 0.071 0.000 1.355 267 N CA -0.881 52.238 53.050 0.114 0.000 0.803 267 N CB 0.600 39.153 38.487 0.109 0.000 1.465 267 N HN 0.374 nan 8.380 nan 0.000 0.591 268 K N -0.759 119.679 120.400 0.064 0.000 2.211 268 K HA -0.134 4.179 4.320 -0.012 0.000 0.204 268 K C 1.054 177.675 176.600 0.035 0.000 1.047 268 K CA 1.496 57.809 56.287 0.043 0.000 0.935 268 K CB -0.128 32.391 32.500 0.033 0.000 0.728 268 K HN 0.668 nan 8.250 nan 0.000 0.452 269 K N -1.294 119.127 120.400 0.035 0.000 2.354 269 K HA 0.169 4.482 4.320 -0.012 0.000 0.194 269 K C -0.101 176.516 176.600 0.028 0.000 1.038 269 K CA 0.176 56.482 56.287 0.032 0.000 1.052 269 K CB 0.900 33.425 32.500 0.041 0.000 0.861 269 K HN -0.215 nan 8.250 nan 0.000 0.535 270 S N 2.605 118.321 115.700 0.026 0.000 2.539 270 S HA 0.259 4.721 4.470 -0.012 0.000 0.235 270 S C -2.336 172.280 174.600 0.027 0.000 1.326 270 S CA -1.153 57.061 58.200 0.022 0.000 1.183 270 S CB 1.781 64.991 63.200 0.017 0.000 1.073 270 S HN -0.043 nan 8.310 nan 0.000 0.480 271 P HA -0.123 nan 4.420 nan 0.000 0.216 271 P C 0.575 177.883 177.300 0.013 0.000 1.153 271 P CA 1.265 64.376 63.100 0.020 0.000 0.858 271 P CB 0.164 31.872 31.700 0.014 0.000 0.789 272 K N -0.978 119.424 120.400 0.005 0.000 2.498 272 K HA 0.348 4.661 4.320 -0.012 0.000 0.207 272 K C 0.914 177.509 176.600 -0.008 0.000 1.033 272 K CA 0.156 56.439 56.287 -0.008 0.000 1.138 272 K CB 0.174 32.663 32.500 -0.018 0.000 0.860 272 K HN 0.126 nan 8.250 nan 0.000 0.490 273 G N 2.313 111.124 108.800 0.017 0.000 2.645 273 G HA2 -0.365 3.588 3.960 -0.012 0.000 0.246 273 G HA3 -0.365 3.588 3.960 -0.012 0.000 0.246 273 G C 0.255 175.125 174.900 -0.048 0.000 1.322 273 G CA 0.381 45.505 45.100 0.040 0.000 0.898 273 G HN 0.321 nan 8.290 nan 0.000 0.573 274 K N -1.097 119.170 120.400 -0.222 0.000 2.325 274 K HA 0.321 4.634 4.320 -0.012 0.000 0.203 274 K C 1.329 177.743 176.600 -0.309 0.000 1.128 274 K CA -0.129 55.963 56.287 -0.325 0.000 0.931 274 K CB -0.044 32.123 32.500 -0.554 0.000 1.125 274 K HN 0.501 nan 8.250 nan 0.000 0.487 275 L N 3.564 124.545 121.223 -0.404 0.000 2.514 275 L HA 0.083 4.416 4.340 -0.012 0.000 0.280 275 L C -0.031 176.745 176.870 -0.157 0.000 1.223 275 L CA -0.232 54.474 54.840 -0.223 0.000 0.864 275 L CB 0.126 42.096 42.059 -0.148 0.000 1.118 275 L HN 0.114 nan 8.230 nan 0.000 0.494 276 R N 1.694 122.091 120.500 -0.171 0.000 2.340 276 R HA 0.119 4.452 4.340 -0.012 0.000 0.300 276 R C 0.701 176.789 176.300 -0.352 0.000 1.069 276 R CA -0.466 55.449 56.100 -0.308 0.000 0.984 276 R CB 0.636 30.600 30.300 -0.560 0.000 1.003 276 R HN 0.484 nan 8.270 nan 0.000 0.459 277 L N 3.648 124.705 121.223 -0.278 0.000 2.017 277 L HA -0.137 4.196 4.340 -0.012 0.000 0.208 277 L C 1.333 178.080 176.870 -0.204 0.000 1.073 277 L CA 1.834 56.560 54.840 -0.190 0.000 0.745 277 L CB -0.327 41.657 42.059 -0.125 0.000 0.894 277 L HN 0.655 nan 8.230 nan 0.000 0.432 278 L N -0.818 120.216 121.223 -0.315 0.000 2.017 278 L HA -0.213 4.120 4.340 -0.012 0.000 0.208 278 L C 2.283 179.120 176.870 -0.055 0.000 1.073 278 L CA 2.168 56.907 54.840 -0.169 0.000 0.745 278 L CB -1.054 40.922 42.059 -0.137 0.000 0.894 278 L HN 0.569 nan 8.230 nan 0.000 0.432 279 Y N -3.241 117.068 120.300 0.015 0.000 2.481 279 Y HA 0.372 4.915 4.550 -0.012 0.000 0.247 279 Y C 1.651 177.566 175.900 0.026 0.000 1.151 279 Y CA -0.536 57.581 58.100 0.029 0.000 1.238 279 Y CB -0.186 38.276 38.460 0.002 0.000 1.179 279 Y HN 0.077 nan 8.280 nan 0.000 0.524 280 E N -0.294 119.886 120.200 -0.032 0.000 3.249 280 E HA 0.061 4.404 4.350 -0.012 0.000 0.184 280 E C 1.506 178.091 176.600 -0.025 0.000 1.163 280 E CA 0.708 57.109 56.400 0.001 0.000 1.353 280 E CB -0.265 29.429 29.700 -0.011 0.000 1.466 280 E HN 0.298 nan 8.360 nan 0.000 0.502 281 C N 1.546 120.816 119.300 -0.050 0.000 2.442 281 C HA -0.087 4.366 4.460 -0.012 0.000 0.279 281 C C 2.444 177.438 174.990 0.008 0.000 1.237 281 C CA 1.104 60.114 59.018 -0.013 0.000 1.722 281 C CB -1.313 26.412 27.740 -0.026 0.000 2.056 281 C HN 0.475 nan 8.230 nan 0.000 0.469 282 N N 1.013 119.716 118.700 0.004 0.000 2.036 282 N HA -0.136 4.597 4.740 -0.012 0.000 0.195 282 N C -1.010 174.525 175.510 0.041 0.000 1.037 282 N CA 1.571 54.645 53.050 0.040 0.000 0.855 282 N CB -0.819 37.708 38.487 0.068 0.000 1.033 282 N HN 0.428 nan 8.380 nan 0.000 0.423 283 P HA -0.140 nan 4.420 nan 0.000 0.215 283 P C 1.204 178.530 177.300 0.045 0.000 1.157 283 P CA 1.257 64.344 63.100 -0.022 0.000 0.868 283 P CB 0.089 31.750 31.700 -0.066 0.000 0.788 284 M N -1.075 118.541 119.600 0.027 0.000 2.159 284 M HA -0.065 4.408 4.480 -0.012 0.000 0.263 284 M C 2.121 178.456 176.300 0.058 0.000 1.063 284 M CA 1.718 57.036 55.300 0.030 0.000 1.110 284 M CB -2.080 30.493 32.600 -0.045 0.000 1.374 284 M HN -0.113 nan 8.290 nan 0.000 0.411 285 A N -0.831 122.028 122.820 0.066 0.000 1.902 285 A HA -0.224 4.089 4.320 -0.012 0.000 0.217 285 A C 2.192 179.830 177.584 0.090 0.000 1.181 285 A CA 1.484 53.563 52.037 0.071 0.000 0.623 285 A CB -1.141 17.900 19.000 0.069 0.000 0.818 285 A HN 0.489 nan 8.150 nan 0.000 0.443 286 Y N 0.580 120.870 120.300 -0.016 0.000 2.145 286 Y HA -0.184 4.358 4.550 -0.013 0.000 0.286 286 Y C 2.418 178.305 175.900 -0.020 0.000 1.145 286 Y CA 1.951 60.036 58.100 -0.025 0.000 1.148 286 Y CB -0.380 38.046 38.460 -0.058 0.000 0.981 286 Y HN 0.068 nan 8.280 nan 0.000 0.507 287 V N 0.155 120.125 119.914 0.092 0.000 2.287 287 V HA -0.398 3.715 4.120 -0.012 0.000 0.248 287 V C 2.479 178.550 176.094 -0.038 0.000 1.053 287 V CA 2.124 64.434 62.300 0.017 0.000 1.027 287 V CB -0.697 31.194 31.823 0.113 0.000 0.646 287 V HN 0.439 nan 8.190 nan 0.000 0.447 288 M N -0.562 119.036 119.600 -0.004 0.000 2.080 288 M HA -0.201 4.272 4.480 -0.012 0.000 0.260 288 M C 2.219 178.491 176.300 -0.048 0.000 1.068 288 M CA 1.792 57.086 55.300 -0.010 0.000 1.109 288 M CB -1.191 31.419 32.600 0.017 0.000 1.342 288 M HN 0.454 nan 8.290 nan 0.000 0.405 289 E N -0.374 119.780 120.200 -0.078 0.000 2.077 289 E HA -0.185 4.157 4.350 -0.012 0.000 0.193 289 E C 1.922 178.435 176.600 -0.146 0.000 0.989 289 E CA 0.843 57.183 56.400 -0.100 0.000 0.800 289 E CB 0.029 29.670 29.700 -0.098 0.000 0.746 289 E HN 0.288 nan 8.360 nan 0.000 0.452 290 K N 0.073 120.326 120.400 -0.244 0.000 2.283 290 K HA -0.050 4.263 4.320 -0.012 0.000 0.202 290 K C 1.528 178.055 176.600 -0.121 0.000 1.048 290 K CA 0.740 56.889 56.287 -0.230 0.000 0.948 290 K CB 0.003 32.296 32.500 -0.344 0.000 0.742 290 K HN 0.056 nan 8.250 nan 0.000 0.458 291 A N -0.080 122.686 122.820 -0.091 0.000 2.275 291 A HA 0.346 4.658 4.320 -0.012 0.000 0.212 291 A C 1.203 178.764 177.584 -0.037 0.000 1.201 291 A CA 0.725 52.730 52.037 -0.053 0.000 0.843 291 A CB -0.112 18.865 19.000 -0.038 0.000 0.873 291 A HN 0.313 nan 8.150 nan 0.000 0.492 292 G N -1.771 107.003 108.800 -0.043 0.000 2.132 292 G HA2 -0.028 3.925 3.960 -0.012 0.000 0.234 292 G HA3 -0.028 3.925 3.960 -0.012 0.000 0.234 292 G C 0.661 175.554 174.900 -0.012 0.000 0.989 292 G CA 0.343 45.428 45.100 -0.025 0.000 0.676 292 G HN 1.313 nan 8.290 nan 0.000 0.522 293 G N -1.156 107.636 108.800 -0.013 0.000 2.557 293 G HA2 0.787 4.739 3.960 -0.012 0.000 0.302 293 G HA3 0.787 4.739 3.960 -0.012 0.000 0.302 293 G C -0.218 174.684 174.900 0.003 0.000 1.311 293 G CA -0.978 44.125 45.100 0.005 0.000 1.030 293 G HN 0.659 nan 8.290 nan 0.000 0.509 294 L N -0.795 120.438 121.223 0.016 0.000 2.333 294 L HA 0.758 5.091 4.340 -0.012 0.000 0.263 294 L C -0.213 176.669 176.870 0.021 0.000 1.014 294 L CA -1.129 53.718 54.840 0.012 0.000 0.820 294 L CB 2.487 44.551 42.059 0.009 0.000 1.352 294 L HN 0.651 nan 8.230 nan 0.000 0.421 295 A N 0.826 123.654 122.820 0.014 0.000 2.476 295 A HA 0.670 4.983 4.320 -0.012 0.000 0.280 295 A C -0.763 176.821 177.584 0.001 0.000 1.081 295 A CA -0.352 51.698 52.037 0.022 0.000 0.753 295 A CB 1.781 20.803 19.000 0.037 0.000 1.248 295 A HN 0.580 nan 8.150 nan 0.000 0.424 296 T N -0.062 114.481 114.554 -0.019 0.000 2.887 296 T HA 0.607 4.949 4.350 -0.012 0.000 0.292 296 T C 1.207 175.856 174.700 -0.085 0.000 1.087 296 T CA 0.510 62.575 62.100 -0.058 0.000 1.009 296 T CB 1.535 70.351 68.868 -0.087 0.000 1.203 296 T HN 1.163 nan 8.240 nan 0.000 0.518 297 T N -1.078 113.401 114.554 -0.125 0.000 3.065 297 T HA 0.418 4.760 4.350 -0.012 0.000 0.252 297 T C 1.534 176.043 174.700 -0.317 0.000 1.099 297 T CA 1.034 63.042 62.100 -0.153 0.000 1.063 297 T CB 0.031 68.823 68.868 -0.126 0.000 0.948 297 T HN 1.494 nan 8.240 nan 0.000 0.506 298 G N 1.229 109.789 108.800 -0.401 0.000 2.284 298 G HA2 -0.176 3.776 3.960 -0.012 0.000 0.201 298 G HA3 -0.176 3.776 3.960 -0.012 0.000 0.201 298 G C 0.767 175.310 174.900 -0.597 0.000 0.998 298 G CA 0.201 44.806 45.100 -0.825 0.000 0.651 298 G HN 0.516 nan 8.290 nan 0.000 0.489 299 K N 0.182 120.384 120.400 -0.330 0.000 2.538 299 K HA 0.281 4.593 4.320 -0.012 0.000 0.215 299 K C 0.396 176.933 176.600 -0.106 0.000 1.345 299 K CA 0.741 56.920 56.287 -0.180 0.000 0.985 299 K CB 1.166 33.582 32.500 -0.141 0.000 1.116 299 K HN 0.654 nan 8.250 nan 0.000 0.582 300 E N -0.225 119.912 120.200 -0.104 0.000 2.407 300 E HA 0.529 4.872 4.350 -0.012 0.000 0.279 300 E C -1.537 175.030 176.600 -0.055 0.000 1.012 300 E CA -1.133 55.229 56.400 -0.062 0.000 0.800 300 E CB 1.319 30.991 29.700 -0.047 0.000 1.276 300 E HN -0.028 nan 8.360 nan 0.000 0.452 301 A N 1.696 124.498 122.820 -0.031 0.000 2.450 301 A HA 0.294 4.606 4.320 -0.012 0.000 0.255 301 A C 1.143 178.721 177.584 -0.009 0.000 1.096 301 A CA -0.394 51.632 52.037 -0.017 0.000 0.778 301 A CB 0.551 19.550 19.000 -0.002 0.000 1.031 301 A HN 0.520 nan 8.150 nan 0.000 0.494 302 V N 3.515 123.426 119.914 -0.004 0.000 2.282 302 V HA -0.295 3.818 4.120 -0.012 0.000 0.249 302 V C 2.362 178.471 176.094 0.024 0.000 1.057 302 V CA 2.434 64.737 62.300 0.005 0.000 1.032 302 V CB -0.931 30.901 31.823 0.015 0.000 0.645 302 V HN 0.853 nan 8.190 nan 0.000 0.447 303 L N -0.179 121.070 121.223 0.043 0.000 2.353 303 L HA -0.145 4.188 4.340 -0.012 0.000 0.220 303 L C 1.777 178.682 176.870 0.059 0.000 1.133 303 L CA 1.024 55.906 54.840 0.071 0.000 0.798 303 L CB -0.540 41.577 42.059 0.098 0.000 0.922 303 L HN 0.379 nan 8.230 nan 0.000 0.445 304 D N -0.153 120.267 120.400 0.034 0.000 2.350 304 D HA 0.179 4.812 4.640 -0.012 0.000 0.213 304 D C 0.844 177.151 176.300 0.011 0.000 1.031 304 D CA 0.260 54.274 54.000 0.024 0.000 0.861 304 D CB 0.383 41.191 40.800 0.013 0.000 0.926 304 D HN 0.242 nan 8.370 nan 0.000 0.520 305 I N 1.564 122.138 120.570 0.006 0.000 2.533 305 I HA -0.016 4.146 4.170 -0.012 0.000 0.284 305 I C 0.190 176.301 176.117 -0.010 0.000 1.109 305 I CA -0.239 61.056 61.300 -0.007 0.000 1.412 305 I CB 1.214 39.204 38.000 -0.016 0.000 1.396 305 I HN -0.363 nan 8.210 nan 0.000 0.543 306 V N 8.957 128.860 119.914 -0.018 0.000 2.368 306 V HA 0.217 4.330 4.120 -0.012 0.000 0.266 306 V C -1.669 174.403 176.094 -0.037 0.000 1.045 306 V CA -1.444 60.839 62.300 -0.028 0.000 0.899 306 V CB 0.560 32.368 31.823 -0.024 0.000 1.006 306 V HN 0.642 nan 8.190 nan 0.000 0.470 307 P HA 0.212 nan 4.420 nan 0.000 0.275 307 P C 0.437 177.705 177.300 -0.053 0.000 1.228 307 P CA -0.084 62.982 63.100 -0.056 0.000 0.786 307 P CB 1.328 32.983 31.700 -0.074 0.000 0.927 308 T N -3.170 111.359 114.554 -0.043 0.000 2.975 308 T HA 0.171 4.513 4.350 -0.012 0.000 0.257 308 T C -0.006 174.676 174.700 -0.031 0.000 1.003 308 T CA -0.003 62.077 62.100 -0.034 0.000 0.932 308 T CB 0.003 68.857 68.868 -0.023 0.000 1.087 308 T HN 0.380 nan 8.240 nan 0.000 0.512 309 D N 1.038 121.416 120.400 -0.037 0.000 2.855 309 D HA 0.302 4.934 4.640 -0.012 0.000 0.241 309 D C 1.231 177.492 176.300 -0.065 0.000 1.277 309 D CA -0.991 52.993 54.000 -0.026 0.000 0.918 309 D CB 1.448 42.251 40.800 0.005 0.000 1.462 309 D HN 0.262 nan 8.370 nan 0.000 0.559 310 I N 1.014 121.519 120.570 -0.108 0.000 2.530 310 I HA -0.146 4.017 4.170 -0.012 0.000 0.257 310 I C 0.595 176.525 176.117 -0.313 0.000 1.179 310 I CA 1.142 62.311 61.300 -0.218 0.000 1.440 310 I CB -0.157 37.670 38.000 -0.288 0.000 1.087 310 I HN 0.306 nan 8.210 nan 0.000 0.440 311 H N 2.054 121.143 119.070 0.032 0.000 2.542 311 H HA 0.228 4.776 4.556 -0.013 0.000 0.283 311 H C 0.455 175.758 175.328 -0.043 0.000 1.059 311 H CA -0.262 55.809 56.048 0.038 0.000 1.162 311 H CB -0.018 29.793 29.762 0.082 0.000 1.539 311 H HN 0.634 nan 8.280 nan 0.000 0.543 312 Q N 1.208 121.006 119.800 -0.004 0.000 2.474 312 Q HA 0.190 4.523 4.340 -0.012 0.000 0.256 312 Q C -0.341 175.616 176.000 -0.071 0.000 1.048 312 Q CA -0.081 55.707 55.803 -0.025 0.000 0.922 312 Q CB 1.354 30.071 28.738 -0.035 0.000 1.288 312 Q HN 0.190 nan 8.270 nan 0.000 0.484 313 R N 0.283 120.751 120.500 -0.055 0.000 2.691 313 R HA 0.836 5.168 4.340 -0.012 0.000 0.259 313 R C -1.075 175.184 176.300 -0.068 0.000 1.048 313 R CA -0.443 55.612 56.100 -0.075 0.000 1.086 313 R CB 1.777 32.042 30.300 -0.059 0.000 1.166 313 R HN 0.800 nan 8.270 nan 0.000 0.526 314 A N 1.373 124.150 122.820 -0.071 0.000 2.566 314 A HA 0.511 4.824 4.320 -0.012 0.000 0.297 314 A C -2.796 174.768 177.584 -0.033 0.000 1.059 314 A CA -1.546 50.461 52.037 -0.051 0.000 0.691 314 A CB 1.726 20.694 19.000 -0.052 0.000 1.282 314 A HN 0.373 nan 8.150 nan 0.000 0.401 315 P HA 0.597 nan 4.420 nan 0.000 0.274 315 P C -0.732 176.573 177.300 0.008 0.000 1.237 315 P CA -0.080 63.024 63.100 0.007 0.000 0.793 315 P CB 0.791 32.476 31.700 -0.024 0.000 0.977 316 I N 1.760 122.359 120.570 0.048 0.000 2.680 316 I HA 0.458 4.621 4.170 -0.012 0.000 0.291 316 I C -1.692 174.457 176.117 0.054 0.000 1.244 316 I CA -0.651 60.687 61.300 0.063 0.000 1.042 316 I CB 1.166 39.241 38.000 0.126 0.000 1.277 316 I HN 0.158 nan 8.210 nan 0.000 0.423 317 I N 8.451 129.036 120.570 0.026 0.000 2.468 317 I HA 0.459 4.622 4.170 -0.012 0.000 0.285 317 I C -1.300 174.850 176.117 0.055 0.000 1.039 317 I CA -0.572 60.730 61.300 0.003 0.000 1.074 317 I CB 1.720 39.679 38.000 -0.068 0.000 1.228 317 I HN 0.392 nan 8.210 nan 0.000 0.436 318 L N 4.302 125.604 121.223 0.131 0.000 2.409 318 L HA 1.162 5.494 4.340 -0.012 0.000 0.255 318 L C -0.042 176.913 176.870 0.141 0.000 1.027 318 L CA -0.423 54.493 54.840 0.126 0.000 0.834 318 L CB 1.465 43.610 42.059 0.142 0.000 1.426 318 L HN 0.741 nan 8.230 nan 0.000 0.411 319 G N -0.695 108.165 108.800 0.100 0.000 2.250 319 G HA2 0.129 4.082 3.960 -0.012 0.000 0.252 319 G HA3 0.129 4.082 3.960 -0.012 0.000 0.252 319 G C -1.052 173.895 174.900 0.079 0.000 1.325 319 G CA -0.428 44.733 45.100 0.101 0.000 1.091 319 G HN 0.872 nan 8.290 nan 0.000 0.476 320 S N 3.341 119.097 115.700 0.093 0.000 2.575 320 S HA 0.269 4.732 4.470 -0.012 0.000 0.295 320 S C -0.490 174.155 174.600 0.074 0.000 1.267 320 S CA 0.279 58.527 58.200 0.081 0.000 1.074 320 S CB 1.413 64.674 63.200 0.102 0.000 0.829 320 S HN 0.574 nan 8.310 nan 0.000 0.497 321 P HA -0.207 nan 4.420 nan 0.000 0.215 321 P C 0.950 178.281 177.300 0.052 0.000 1.157 321 P CA 1.403 64.527 63.100 0.041 0.000 0.874 321 P CB 0.203 31.920 31.700 0.029 0.000 0.790 322 E N -0.483 119.758 120.200 0.067 0.000 2.150 322 E HA -0.149 4.193 4.350 -0.012 0.000 0.193 322 E C 1.855 178.520 176.600 0.108 0.000 0.985 322 E CA 0.886 57.334 56.400 0.080 0.000 0.814 322 E CB -0.313 29.438 29.700 0.086 0.000 0.752 322 E HN 0.337 nan 8.360 nan 0.000 0.466 323 D N 0.322 120.806 120.400 0.140 0.000 2.103 323 D HA -0.108 4.525 4.640 -0.012 0.000 0.199 323 D C 2.173 178.514 176.300 0.068 0.000 0.978 323 D CA 0.853 54.967 54.000 0.189 0.000 0.829 323 D CB -0.096 40.867 40.800 0.272 0.000 0.981 323 D HN 0.025 nan 8.370 nan 0.000 0.464 324 V N 1.352 121.286 119.914 0.033 0.000 2.295 324 V HA -0.225 3.887 4.120 -0.012 0.000 0.246 324 V C 2.574 178.645 176.094 -0.039 0.000 1.049 324 V CA 1.871 64.151 62.300 -0.032 0.000 1.024 324 V CB -0.891 30.931 31.823 -0.002 0.000 0.648 324 V HN 0.200 nan 8.190 nan 0.000 0.447 325 T N -0.579 113.977 114.554 0.004 0.000 2.720 325 T HA -0.255 4.088 4.350 -0.012 0.000 0.268 325 T C 1.875 176.586 174.700 0.017 0.000 1.037 325 T CA 1.837 63.944 62.100 0.011 0.000 1.144 325 T CB -0.234 68.649 68.868 0.026 0.000 0.864 325 T HN 0.663 nan 8.240 nan 0.000 0.444 326 E N 0.332 120.553 120.200 0.035 0.000 2.085 326 E HA -0.156 4.186 4.350 -0.012 0.000 0.194 326 E C 2.128 178.742 176.600 0.023 0.000 0.994 326 E CA 0.925 57.367 56.400 0.069 0.000 0.801 326 E CB -0.167 29.632 29.700 0.165 0.000 0.743 326 E HN 0.282 nan 8.360 nan 0.000 0.453 327 L N 0.781 121.916 121.223 -0.147 0.000 2.093 327 L HA -0.069 4.263 4.340 -0.012 0.000 0.208 327 L C 2.064 178.941 176.870 0.012 0.000 1.085 327 L CA 1.330 56.009 54.840 -0.268 0.000 0.755 327 L CB -0.348 41.320 42.059 -0.651 0.000 0.904 327 L HN 0.228 nan 8.230 nan 0.000 0.435 328 L N -0.736 120.502 121.223 0.025 0.000 2.093 328 L HA -0.202 4.130 4.340 -0.012 0.000 0.208 328 L C 2.470 179.403 176.870 0.105 0.000 1.085 328 L CA 1.311 56.200 54.840 0.081 0.000 0.755 328 L CB -0.381 41.686 42.059 0.012 0.000 0.904 328 L HN 0.346 nan 8.230 nan 0.000 0.435 329 E N 0.115 120.354 120.200 0.066 0.000 2.110 329 E HA -0.227 4.116 4.350 -0.012 0.000 0.193 329 E C 2.221 178.869 176.600 0.080 0.000 0.988 329 E CA 1.235 57.672 56.400 0.062 0.000 0.804 329 E CB -0.079 29.648 29.700 0.046 0.000 0.745 329 E HN 0.508 nan 8.360 nan 0.000 0.458 330 I N -0.013 120.609 120.570 0.086 0.000 2.252 330 I HA -0.262 3.900 4.170 -0.012 0.000 0.245 330 I C 2.016 178.228 176.117 0.158 0.000 1.102 330 I CA 1.035 62.398 61.300 0.105 0.000 1.385 330 I CB -0.266 37.763 38.000 0.048 0.000 1.064 330 I HN 0.090 nan 8.210 nan 0.000 0.414 331 Y N 1.423 121.760 120.300 0.062 0.000 2.165 331 Y HA -0.284 4.258 4.550 -0.012 0.000 0.286 331 Y C 2.750 178.695 175.900 0.074 0.000 1.155 331 Y CA 1.689 59.820 58.100 0.051 0.000 1.164 331 Y CB -0.380 38.070 38.460 -0.017 0.000 0.978 331 Y HN 0.213 nan 8.280 nan 0.000 0.513 332 Q N -0.264 119.659 119.800 0.206 0.000 2.167 332 Q HA -0.202 4.131 4.340 -0.012 0.000 0.202 332 Q C 2.223 178.262 176.000 0.067 0.000 0.970 332 Q CA 1.395 57.266 55.803 0.114 0.000 0.855 332 Q CB -0.156 28.626 28.738 0.072 0.000 0.911 332 Q HN 0.383 nan 8.270 nan 0.000 0.438 333 K N 0.222 120.648 120.400 0.045 0.000 2.097 333 K HA -0.175 4.138 4.320 -0.012 0.000 0.206 333 K C 1.481 177.978 176.600 -0.171 0.000 1.049 333 K CA 1.177 57.422 56.287 -0.070 0.000 0.933 333 K CB 0.088 32.524 32.500 -0.106 0.000 0.717 333 K HN 0.363 nan 8.250 nan 0.000 0.442 334 H N -0.350 118.715 119.070 -0.008 0.000 2.563 334 H HA 0.165 4.714 4.556 -0.012 0.000 0.264 334 H C 0.139 175.476 175.328 0.016 0.000 0.957 334 H CA 0.388 56.428 56.048 -0.014 0.000 1.173 334 H CB 0.240 29.968 29.762 -0.056 0.000 1.420 334 H HN 0.192 nan 8.280 nan 0.000 0.551 335 A N 2.006 124.903 122.820 0.128 0.000 2.550 335 A HA 0.276 4.589 4.320 -0.012 0.000 0.263 335 A C 0.478 178.098 177.584 0.060 0.000 1.065 335 A CA 0.477 52.574 52.037 0.100 0.000 0.786 335 A CB -0.521 18.528 19.000 0.081 0.000 0.985 335 A HN 0.390 nan 8.150 nan 0.000 0.518 336 A N 4.125 126.982 122.820 0.063 0.000 2.288 336 A HA 0.627 4.940 4.320 -0.012 0.000 0.320 336 A C 0.378 177.982 177.584 0.033 0.000 1.217 336 A CA -0.788 51.273 52.037 0.041 0.000 0.840 336 A CB 0.454 19.481 19.000 0.044 0.000 1.179 336 A HN 0.797 nan 8.150 nan 0.000 0.504 337 K N 0.000 120.414 120.400 0.023 0.000 2.780 337 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 337 K CA 0.000 56.298 56.287 0.018 0.000 0.838 337 K CB 0.000 32.507 32.500 0.012 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543