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 1q9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQFPSS LAVSAGEKVT MScKSSQSLK SYLAWYQQKP GQFPKLLIYW DATA SEQUENCE AATRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.046 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 I N 0.832 121.431 120.570 0.049 0.000 2.404 2 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 2 I C -0.479 175.667 176.117 0.047 0.000 0.992 2 I CA -1.061 60.272 61.300 0.055 0.000 1.149 2 I CB 1.793 39.835 38.000 0.070 0.000 1.315 2 I HN 0.011 nan 8.210 nan 0.000 0.446 3 V N 6.904 126.850 119.914 0.053 0.000 2.407 3 V HA 0.382 4.502 4.120 -0.000 0.000 0.278 3 V C 0.239 176.373 176.094 0.067 0.000 1.037 3 V CA -0.447 61.887 62.300 0.057 0.000 0.900 3 V CB 1.407 33.265 31.823 0.057 0.000 0.983 3 V HN 0.564 nan 8.190 nan 0.000 0.459 4 M N 4.574 124.215 119.600 0.068 0.000 2.336 4 M HA 0.599 5.079 4.480 -0.000 0.000 0.342 4 M C -0.102 176.263 176.300 0.108 0.000 1.128 4 M CA -0.151 55.193 55.300 0.073 0.000 1.016 4 M CB 1.603 34.226 32.600 0.037 0.000 1.665 4 M HN 0.777 nan 8.290 nan 0.000 0.445 5 S N 2.707 118.488 115.700 0.136 0.000 2.588 5 S HA 0.812 5.282 4.470 -0.000 0.000 0.275 5 S C -1.116 173.620 174.600 0.226 0.000 1.130 5 S CA -0.957 57.350 58.200 0.179 0.000 0.855 5 S CB 2.735 66.046 63.200 0.186 0.000 1.116 5 S HN 0.674 nan 8.310 nan 0.000 0.472 6 Q N 0.297 120.246 119.800 0.248 0.000 2.451 6 Q HA 0.810 5.150 4.340 -0.000 0.000 0.281 6 Q C -1.676 174.531 176.000 0.345 0.000 1.099 6 Q CA -0.914 55.023 55.803 0.223 0.000 0.806 6 Q CB 2.427 31.259 28.738 0.156 0.000 1.419 6 Q HN 0.788 nan 8.270 nan 0.000 0.427 7 F N -1.695 118.334 119.950 0.132 0.000 2.650 7 F HA 0.668 5.195 4.527 -0.000 0.000 0.310 7 F C -3.029 172.829 175.800 0.097 0.000 1.112 7 F CA -2.449 55.610 58.000 0.099 0.000 0.986 7 F CB 0.578 39.626 39.000 0.080 0.000 1.285 7 F HN 0.262 nan 8.300 nan 0.000 0.440 8 P HA 0.237 nan 4.420 nan 0.000 0.277 8 P C 0.034 177.427 177.300 0.154 0.000 1.271 8 P CA -0.283 62.946 63.100 0.215 0.000 0.795 8 P CB 1.500 33.288 31.700 0.146 0.000 1.101 9 S N -1.259 114.520 115.700 0.132 0.000 2.428 9 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 9 S C 1.042 175.688 174.600 0.077 0.000 1.014 9 S CA 0.861 59.121 58.200 0.101 0.000 0.957 9 S CB -0.225 63.027 63.200 0.087 0.000 0.784 9 S HN 0.670 nan 8.310 nan 0.000 0.499 10 S N -0.456 115.289 115.700 0.075 0.000 2.547 10 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 10 S C -2.135 172.502 174.600 0.062 0.000 1.150 10 S CA -0.659 57.580 58.200 0.066 0.000 0.850 10 S CB 1.334 64.568 63.200 0.057 0.000 1.118 10 S HN 0.077 nan 8.310 nan 0.000 0.461 11 L N 2.301 123.559 121.223 0.059 0.000 2.465 11 L HA 0.966 5.306 4.340 -0.000 0.000 0.257 11 L C -1.086 175.814 176.870 0.050 0.000 0.988 11 L CA -0.174 54.693 54.840 0.046 0.000 0.827 11 L CB 1.810 43.886 42.059 0.027 0.000 1.397 11 L HN 0.973 nan 8.230 nan 0.000 0.410 12 A N 2.618 125.465 122.820 0.046 0.000 2.422 12 A HA 0.886 5.206 4.320 -0.000 0.000 0.302 12 A C -1.301 176.304 177.584 0.035 0.000 1.041 12 A CA -0.075 51.995 52.037 0.055 0.000 0.708 12 A CB 1.656 20.705 19.000 0.081 0.000 1.257 12 A HN 1.349 nan 8.150 nan 0.000 0.414 13 V N -0.827 119.100 119.914 0.023 0.000 3.159 13 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 13 V C -0.164 175.925 176.094 -0.007 0.000 1.190 13 V CA -0.683 61.618 62.300 0.001 0.000 1.037 13 V CB 1.426 33.234 31.823 -0.024 0.000 1.060 13 V HN 0.826 nan 8.190 nan 0.000 0.437 14 S N 1.079 116.767 115.700 -0.020 0.000 2.646 14 S HA 0.795 5.265 4.470 -0.000 0.000 0.276 14 S C 0.442 175.014 174.600 -0.047 0.000 1.222 14 S CA 0.025 58.203 58.200 -0.037 0.000 1.014 14 S CB 1.461 64.640 63.200 -0.034 0.000 0.991 14 S HN 1.663 nan 8.310 nan 0.000 0.533 15 A N 0.747 123.533 122.820 -0.057 0.000 2.540 15 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 15 A C 1.471 179.021 177.584 -0.056 0.000 1.061 15 A CA 0.496 52.498 52.037 -0.058 0.000 0.758 15 A CB -1.097 17.867 19.000 -0.059 0.000 0.991 15 A HN 1.739 nan 8.150 nan 0.000 0.502 16 G N 1.510 110.271 108.800 -0.064 0.000 2.232 16 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 16 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 16 G C 0.082 174.941 174.900 -0.068 0.000 0.996 16 G CA 0.358 45.420 45.100 -0.064 0.000 0.626 16 G HN 0.851 nan 8.290 nan 0.000 0.509 17 E N 0.473 120.632 120.200 -0.067 0.000 2.314 17 E HA 0.509 4.859 4.350 -0.000 0.000 0.262 17 E C 0.026 176.572 176.600 -0.091 0.000 1.093 17 E CA -0.590 55.769 56.400 -0.067 0.000 0.908 17 E CB 1.272 30.940 29.700 -0.052 0.000 1.091 17 E HN 0.262 nan 8.360 nan 0.000 0.425 18 K N 1.025 121.371 120.400 -0.090 0.000 2.130 18 K HA 0.419 4.739 4.320 -0.000 0.000 0.268 18 K C -1.268 175.265 176.600 -0.111 0.000 0.983 18 K CA -0.480 55.739 56.287 -0.114 0.000 0.893 18 K CB 1.024 33.463 32.500 -0.101 0.000 1.066 18 K HN 0.241 nan 8.250 nan 0.000 0.450 19 V N 1.652 121.478 119.914 -0.146 0.000 2.925 19 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 19 V C -0.801 175.188 176.094 -0.173 0.000 1.104 19 V CA -0.945 61.271 62.300 -0.140 0.000 0.954 19 V CB 2.117 33.853 31.823 -0.145 0.000 1.022 19 V HN 0.882 nan 8.190 nan 0.000 0.427 20 T N 5.240 119.707 114.554 -0.145 0.000 2.886 20 T HA 0.782 5.132 4.350 -0.000 0.000 0.292 20 T C -0.523 174.085 174.700 -0.153 0.000 1.012 20 T CA -0.542 61.460 62.100 -0.163 0.000 0.982 20 T CB 1.512 70.311 68.868 -0.114 0.000 1.018 20 T HN 0.831 nan 8.240 nan 0.000 0.451 21 M N 0.213 119.695 119.600 -0.198 0.000 2.593 21 M HA 0.842 5.322 4.480 -0.000 0.000 0.290 21 M C -1.174 175.039 176.300 -0.144 0.000 1.244 21 M CA -0.830 54.376 55.300 -0.157 0.000 0.857 21 M CB 2.336 34.867 32.600 -0.115 0.000 1.738 21 M HN 0.354 nan 8.290 nan 0.000 0.461 22 S N 0.708 116.240 115.700 -0.281 0.000 2.607 22 S HA 0.799 5.269 4.470 -0.000 0.000 0.303 22 S C -1.356 173.117 174.600 -0.211 0.000 1.086 22 S CA -0.714 57.254 58.200 -0.386 0.000 0.995 22 S CB 1.995 64.488 63.200 -1.178 0.000 1.084 22 S HN 0.859 nan 8.310 nan 0.000 0.507 23 c N 2.242 120.873 118.600 0.053 0.000 2.686 23 c HA 0.812 5.382 4.570 -0.000 0.000 0.318 23 c C -1.108 173.146 174.090 0.273 0.000 1.160 23 c CA -0.580 55.825 56.329 0.127 0.000 1.396 23 c CB 0.713 43.198 42.510 -0.042 0.000 1.924 23 c HN 1.045 nan 8.230 nan 0.000 0.471 24 K N 3.193 123.764 120.400 0.285 0.000 2.422 24 K HA 0.776 5.096 4.320 -0.000 0.000 0.251 24 K C -0.588 176.146 176.600 0.222 0.000 0.933 24 K CA -0.105 56.366 56.287 0.307 0.000 0.798 24 K CB 1.970 34.668 32.500 0.331 0.000 1.238 24 K HN 0.910 nan 8.250 nan 0.000 0.428 25 S N 1.179 117.011 115.700 0.219 0.000 2.578 25 S HA 0.264 4.733 4.470 -0.000 0.000 0.301 25 S C 0.432 175.097 174.600 0.108 0.000 1.091 25 S CA -0.806 57.480 58.200 0.143 0.000 1.032 25 S CB 1.802 65.087 63.200 0.142 0.000 1.064 25 S HN 0.537 nan 8.310 nan 0.000 0.508 26 S N 1.125 116.873 115.700 0.080 0.000 2.447 26 S HA 0.030 4.500 4.470 -0.000 0.000 0.233 26 S C 0.412 175.042 174.600 0.050 0.000 1.006 26 S CA 0.946 59.183 58.200 0.062 0.000 0.957 26 S CB -0.294 62.939 63.200 0.055 0.000 0.773 26 S HN 0.760 nan 8.310 nan 0.000 0.507 27 Q N -0.446 119.382 119.800 0.047 0.000 2.456 27 Q HA 0.388 4.728 4.340 -0.000 0.000 0.284 27 Q C -0.923 175.069 176.000 -0.013 0.000 1.061 27 Q CA -0.478 55.339 55.803 0.022 0.000 0.799 27 Q CB 1.799 30.558 28.738 0.036 0.000 1.445 27 Q HN 0.088 nan 8.270 nan 0.000 0.411 28 S N 0.685 116.348 115.700 -0.062 0.000 2.549 28 S HA 0.252 4.722 4.470 -0.000 0.000 0.286 28 S C 0.191 174.573 174.600 -0.363 0.000 1.314 28 S CA 0.010 58.139 58.200 -0.118 0.000 1.062 28 S CB 0.141 63.275 63.200 -0.110 0.000 0.865 28 S HN 0.494 nan 8.310 nan 0.000 0.498 29 L N 3.709 124.783 121.223 -0.249 0.000 2.591 29 L HA 0.442 4.782 4.340 -0.000 0.000 0.197 29 L C 0.686 177.410 176.870 -0.243 0.000 1.537 29 L CA -1.101 53.487 54.840 -0.420 0.000 3.045 29 L CB -0.710 41.352 42.059 0.005 0.000 2.859 29 L HN 0.600 nan 8.230 nan 0.000 0.957 30 K N 0.768 121.092 120.400 -0.126 0.000 2.452 30 K HA -0.159 4.161 4.320 -0.000 0.000 0.247 30 K C -0.501 175.980 176.600 -0.199 0.000 1.088 30 K CA 0.392 56.501 56.287 -0.297 0.000 1.102 30 K CB -0.377 31.660 32.500 -0.772 0.000 0.699 30 K HN 0.315 nan 8.250 nan 0.000 0.420 31 S N 1.223 116.820 115.700 -0.171 0.000 2.449 31 S HA 0.271 4.741 4.470 -0.000 0.000 0.310 31 S C -1.025 173.509 174.600 -0.109 0.000 1.096 31 S CA -0.704 57.520 58.200 0.041 0.000 1.095 31 S CB 0.387 63.775 63.200 0.313 0.000 1.007 31 S HN 0.344 nan 8.310 nan 0.000 0.474 32 Y N 3.174 123.566 120.300 0.153 0.000 2.636 32 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 32 Y C -0.154 175.748 175.900 0.004 0.000 1.286 32 Y CA -0.482 57.730 58.100 0.188 0.000 1.688 32 Y CB -0.222 38.394 38.460 0.260 0.000 1.662 32 Y HN 0.436 nan 8.280 nan 0.000 0.465 33 L N 1.824 122.997 121.223 -0.083 0.000 2.410 33 L HA 0.952 5.292 4.340 -0.000 0.000 0.270 33 L C -0.876 175.874 176.870 -0.199 0.000 0.983 33 L CA -0.554 54.077 54.840 -0.350 0.000 0.822 33 L CB 1.557 43.005 42.059 -1.018 0.000 1.285 33 L HN 0.336 nan 8.230 nan 0.000 0.409 34 A N 3.335 126.019 122.820 -0.226 0.000 2.423 34 A HA 0.839 5.159 4.320 -0.000 0.000 0.304 34 A C -2.155 175.274 177.584 -0.258 0.000 1.104 34 A CA -0.484 51.472 52.037 -0.135 0.000 0.757 34 A CB 0.961 19.930 19.000 -0.052 0.000 1.313 34 A HN 0.714 nan 8.150 nan 0.000 0.423 35 W N -0.092 121.111 121.300 -0.163 0.000 2.702 35 W HA 0.674 5.334 4.660 -0.000 0.000 0.331 35 W C -1.309 175.056 176.519 -0.257 0.000 1.049 35 W CA 0.052 57.373 57.345 -0.040 0.000 1.230 35 W CB 1.641 31.111 29.460 0.017 0.000 1.408 35 W HN 0.601 nan 8.180 nan 0.000 0.492 36 Y N 1.204 121.774 120.300 0.450 0.000 2.499 36 Y HA 0.368 4.918 4.550 -0.000 0.000 0.347 36 Y C -0.105 175.948 175.900 0.254 0.000 0.987 36 Y CA -1.393 56.891 58.100 0.307 0.000 1.044 36 Y CB 2.169 40.812 38.460 0.304 0.000 1.245 36 Y HN 0.298 nan 8.280 nan 0.000 0.461 37 Q N 2.868 122.777 119.800 0.182 0.000 2.322 37 Q HA 0.362 4.702 4.340 -0.000 0.000 0.265 37 Q C -1.451 174.492 176.000 -0.095 0.000 0.985 37 Q CA -0.811 54.898 55.803 -0.157 0.000 0.849 37 Q CB 1.630 30.232 28.738 -0.227 0.000 1.274 37 Q HN 0.813 nan 8.270 nan 0.000 0.449 38 Q N 4.223 123.931 119.800 -0.153 0.000 2.394 38 Q HA 0.297 4.637 4.340 -0.000 0.000 0.261 38 Q C -1.188 174.735 176.000 -0.128 0.000 1.023 38 Q CA -0.458 55.308 55.803 -0.062 0.000 0.720 38 Q CB 1.128 29.920 28.738 0.091 0.000 1.241 38 Q HN 0.525 nan 8.270 nan 0.000 0.483 39 K N 3.428 123.739 120.400 -0.148 0.000 2.276 39 K HA 0.225 4.545 4.320 -0.000 0.000 0.259 39 K C -2.230 174.319 176.600 -0.086 0.000 1.001 39 K CA -1.473 54.739 56.287 -0.124 0.000 0.927 39 K CB 0.225 32.650 32.500 -0.125 0.000 0.969 39 K HN 0.463 nan 8.250 nan 0.000 0.490 40 P HA -0.107 nan 4.420 nan 0.000 0.261 40 P C 0.525 177.800 177.300 -0.041 0.000 1.183 40 P CA 0.795 63.873 63.100 -0.037 0.000 0.761 40 P CB 0.434 32.118 31.700 -0.028 0.000 0.785 41 G N 2.281 111.066 108.800 -0.024 0.000 2.179 41 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 41 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 41 G C 0.116 174.997 174.900 -0.032 0.000 0.977 41 G CA 0.552 45.639 45.100 -0.021 0.000 0.641 41 G HN 0.788 nan 8.290 nan 0.000 0.533 42 Q N -0.365 119.392 119.800 -0.071 0.000 2.486 42 Q HA 0.768 5.108 4.340 -0.000 0.000 0.274 42 Q C 0.436 176.390 176.000 -0.076 0.000 1.076 42 Q CA -1.178 54.550 55.803 -0.124 0.000 0.872 42 Q CB 0.957 29.514 28.738 -0.302 0.000 1.383 42 Q HN 0.700 nan 8.270 nan 0.000 0.478 43 F N -1.555 118.378 119.950 -0.028 0.000 2.378 43 F HA 0.619 5.146 4.527 -0.000 0.000 0.319 43 F C -2.392 173.395 175.800 -0.022 0.000 1.155 43 F CA -2.670 55.308 58.000 -0.037 0.000 1.157 43 F CB -0.703 38.276 39.000 -0.035 0.000 1.252 43 F HN 0.266 nan 8.300 nan 0.000 0.550 44 P HA 0.195 nan 4.420 nan 0.000 0.272 44 P C -1.401 176.062 177.300 0.271 0.000 1.223 44 P CA -0.594 62.603 63.100 0.162 0.000 0.784 44 P CB 0.794 32.539 31.700 0.075 0.000 0.923 45 K N 2.595 123.128 120.400 0.221 0.000 2.426 45 K HA 0.366 4.686 4.320 -0.000 0.000 0.254 45 K C -0.916 175.802 176.600 0.197 0.000 0.936 45 K CA -0.729 55.671 56.287 0.188 0.000 0.801 45 K CB 1.109 33.625 32.500 0.027 0.000 1.139 45 K HN 0.403 nan 8.250 nan 0.000 0.424 46 L N 5.916 127.237 121.223 0.163 0.000 2.410 46 L HA 0.038 4.378 4.340 -0.000 0.000 0.273 46 L C -0.099 176.702 176.870 -0.115 0.000 1.144 46 L CA 0.019 54.799 54.840 -0.101 0.000 0.863 46 L CB 0.598 42.643 42.059 -0.024 0.000 1.140 46 L HN 0.858 nan 8.230 nan 0.000 0.463 47 L N 6.253 127.370 121.223 -0.178 0.000 2.433 47 L HA 0.346 4.686 4.340 -0.000 0.000 0.200 47 L C 0.206 177.031 176.870 -0.076 0.000 1.059 47 L CA 0.817 55.574 54.840 -0.138 0.000 0.835 47 L CB 0.154 42.109 42.059 -0.173 0.000 1.076 47 L HN 0.454 nan 8.230 nan 0.000 0.481 48 I N -1.225 119.324 120.570 -0.035 0.000 2.722 48 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 48 I C -1.266 174.861 176.117 0.017 0.000 1.161 48 I CA -0.876 60.413 61.300 -0.018 0.000 1.032 48 I CB 2.385 40.442 38.000 0.094 0.000 1.244 48 I HN 0.019 nan 8.210 nan 0.000 0.421 49 Y N 1.555 121.811 120.300 -0.073 0.000 2.634 49 Y HA 0.598 5.148 4.550 -0.000 0.000 0.340 49 Y C -0.907 175.004 175.900 0.018 0.000 1.058 49 Y CA -1.655 56.370 58.100 -0.125 0.000 1.081 49 Y CB 0.647 38.918 38.460 -0.316 0.000 1.295 49 Y HN 0.572 nan 8.280 nan 0.000 0.487 50 W N 1.194 122.559 121.300 0.108 0.000 5.538 50 W HA -0.257 4.403 4.660 -0.000 0.000 0.377 50 W C 1.157 177.631 176.519 -0.075 0.000 1.406 50 W CA 2.364 59.663 57.345 -0.076 0.000 0.940 50 W CB -2.008 27.420 29.460 -0.053 0.000 2.536 50 W HN 1.591 nan 8.180 nan 0.000 1.504 51 A N -2.620 120.300 122.820 0.168 0.000 2.617 51 A HA -0.179 4.141 4.320 -0.000 0.000 0.236 51 A C 1.614 179.330 177.584 0.221 0.000 0.514 51 A CA 3.628 55.797 52.037 0.219 0.000 1.126 51 A CB -1.888 17.306 19.000 0.324 0.000 1.393 51 A HN 1.733 nan 8.150 nan 0.000 0.693 52 A N -1.967 120.928 122.820 0.124 0.000 2.628 52 A HA 0.552 4.872 4.320 -0.000 0.000 0.267 52 A C 0.549 178.109 177.584 -0.040 0.000 1.159 52 A CA 1.217 53.290 52.037 0.059 0.000 0.972 52 A CB 0.303 19.342 19.000 0.065 0.000 1.211 52 A HN 0.847 nan 8.150 nan 0.000 0.576 53 T N 1.358 115.815 114.554 -0.163 0.000 2.728 53 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 53 T C 0.116 174.540 174.700 -0.461 0.000 0.940 53 T CA -0.233 61.651 62.100 -0.360 0.000 1.013 53 T CB 0.749 69.236 68.868 -0.635 0.000 0.912 53 T HN 0.441 nan 8.240 nan 0.000 0.484 54 R N 2.726 123.083 120.500 -0.240 0.000 2.438 54 R HA 0.107 4.447 4.340 -0.000 0.000 0.287 54 R C 0.229 176.450 176.300 -0.131 0.000 1.077 54 R CA -0.548 55.463 56.100 -0.148 0.000 1.034 54 R CB 0.478 30.747 30.300 -0.051 0.000 0.993 54 R HN 0.474 nan 8.270 nan 0.000 0.459 55 E N 1.650 121.821 120.200 -0.049 0.000 2.414 55 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 55 E C -0.582 176.038 176.600 0.033 0.000 1.000 55 E CA 0.346 56.785 56.400 0.064 0.000 0.914 55 E CB 0.987 30.721 29.700 0.058 0.000 0.948 55 E HN 0.523 nan 8.360 nan 0.000 0.444 56 S N 1.387 117.117 115.700 0.049 0.000 2.537 56 S HA 0.314 4.784 4.470 -0.000 0.000 0.286 56 S C 1.170 175.787 174.600 0.027 0.000 1.299 56 S CA 0.614 58.834 58.200 0.032 0.000 1.067 56 S CB 0.661 63.882 63.200 0.034 0.000 0.864 56 S HN 0.715 nan 8.310 nan 0.000 0.494 57 G N 1.911 110.727 108.800 0.025 0.000 2.279 57 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 57 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 57 G C 0.124 175.042 174.900 0.030 0.000 1.015 57 G CA -0.158 44.958 45.100 0.026 0.000 0.621 57 G HN 0.734 nan 8.290 nan 0.000 0.506 58 V N 3.633 123.562 119.914 0.026 0.000 2.521 58 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 58 V C -1.201 174.956 176.094 0.104 0.000 1.034 58 V CA -0.790 61.530 62.300 0.033 0.000 1.045 58 V CB 0.962 32.774 31.823 -0.019 0.000 0.974 58 V HN 0.212 nan 8.190 nan 0.000 0.480 59 P HA -0.024 nan 4.420 nan 0.000 0.264 59 P C 0.526 177.935 177.300 0.182 0.000 1.179 59 P CA 0.077 63.289 63.100 0.186 0.000 0.763 59 P CB 0.378 32.227 31.700 0.248 0.000 0.806 60 D N 3.219 123.660 120.400 0.068 0.000 2.371 60 D HA -0.130 4.510 4.640 -0.000 0.000 0.221 60 D C 1.214 177.495 176.300 -0.032 0.000 0.986 60 D CA 0.674 54.691 54.000 0.027 0.000 0.899 60 D CB -0.218 40.581 40.800 -0.002 0.000 0.902 60 D HN 0.339 nan 8.370 nan 0.000 0.530 61 R N -0.513 119.923 120.500 -0.107 0.000 2.152 61 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 61 R C 0.225 176.273 176.300 -0.420 0.000 1.117 61 R CA 0.527 56.444 56.100 -0.305 0.000 0.981 61 R CB -0.159 29.851 30.300 -0.483 0.000 0.870 61 R HN 0.147 nan 8.270 nan 0.000 0.451 62 F N 0.119 120.010 119.950 -0.099 0.000 2.411 62 F HA 0.235 4.762 4.527 -0.000 0.000 0.355 62 F C 0.207 175.920 175.800 -0.145 0.000 1.117 62 F CA -0.157 57.758 58.000 -0.142 0.000 1.139 62 F CB 1.625 40.560 39.000 -0.109 0.000 1.120 62 F HN -0.268 nan 8.300 nan 0.000 0.493 63 T N 2.167 116.693 114.554 -0.047 0.000 2.881 63 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 63 T C -0.032 174.587 174.700 -0.135 0.000 1.000 63 T CA -0.924 61.132 62.100 -0.073 0.000 0.978 63 T CB 1.685 70.504 68.868 -0.081 0.000 0.997 63 T HN 0.786 nan 8.240 nan 0.000 0.443 64 G N 1.448 110.201 108.800 -0.078 0.000 2.420 64 G HA2 0.708 4.668 3.960 -0.000 0.000 0.331 64 G HA3 0.708 4.668 3.960 -0.000 0.000 0.331 64 G C -0.656 174.286 174.900 0.070 0.000 1.168 64 G CA -0.662 44.415 45.100 -0.037 0.000 0.936 64 G HN 0.899 nan 8.290 nan 0.000 0.479 65 S N -0.654 115.134 115.700 0.146 0.000 2.625 65 S HA 0.957 5.427 4.470 -0.000 0.000 0.271 65 S C -0.076 174.648 174.600 0.206 0.000 1.161 65 S CA -0.162 58.119 58.200 0.134 0.000 0.820 65 S CB 1.700 64.925 63.200 0.042 0.000 1.137 65 S HN 2.542 nan 8.310 nan 0.000 0.470 66 G N -0.007 108.846 108.800 0.088 0.000 2.423 66 G HA2 0.457 4.417 3.960 -0.000 0.000 0.684 66 G HA3 0.457 4.417 3.960 -0.000 0.000 0.684 66 G C -0.626 174.189 174.900 -0.142 0.000 1.309 66 G CA 0.031 45.069 45.100 -0.103 0.000 0.950 66 G HN 2.360 nan 8.290 nan 0.000 0.587 67 S N -1.327 114.078 115.700 -0.492 0.000 2.595 67 S HA 0.941 5.411 4.470 -0.000 0.000 0.270 67 S C 1.085 175.456 174.600 -0.380 0.000 1.145 67 S CA 0.716 58.773 58.200 -0.239 0.000 0.825 67 S CB 1.282 64.436 63.200 -0.076 0.000 1.107 67 S HN 3.112 nan 8.310 nan 0.000 0.461 68 G N 1.694 110.459 108.800 -0.057 0.000 2.889 68 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.308 68 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.308 68 G C 0.919 175.843 174.900 0.040 0.000 1.248 68 G CA 1.599 46.678 45.100 -0.036 0.000 0.982 68 G HN 2.289 nan 8.290 nan 0.000 0.571 69 T N -2.220 112.281 114.554 -0.088 0.000 3.003 69 T HA 0.429 4.779 4.350 -0.000 0.000 0.261 69 T C -0.009 174.672 174.700 -0.033 0.000 1.003 69 T CA 1.036 63.175 62.100 0.065 0.000 0.917 69 T CB 0.643 69.538 68.868 0.045 0.000 1.084 69 T HN 0.476 nan 8.240 nan 0.000 0.522 70 D N 1.062 121.175 120.400 -0.478 0.000 2.408 70 D HA 0.575 5.215 4.640 -0.000 0.000 0.243 70 D C -1.234 174.594 176.300 -0.787 0.000 1.075 70 D CA -0.290 53.489 54.000 -0.367 0.000 0.832 70 D CB 1.575 42.282 40.800 -0.157 0.000 1.162 70 D HN 0.225 nan 8.370 nan 0.000 0.515 71 F N 0.120 120.139 119.950 0.115 0.000 2.603 71 F HA 0.557 5.084 4.527 -0.000 0.000 0.317 71 F C 0.617 176.567 175.800 0.250 0.000 1.066 71 F CA -0.772 57.341 58.000 0.187 0.000 0.941 71 F CB 2.255 41.382 39.000 0.212 0.000 1.291 71 F HN 0.080 nan 8.300 nan 0.000 0.472 72 T N -0.151 114.673 114.554 0.451 0.000 2.900 72 T HA 0.730 5.080 4.350 -0.000 0.000 0.303 72 T C -1.911 172.739 174.700 -0.083 0.000 1.142 72 T CA -0.745 61.474 62.100 0.198 0.000 1.007 72 T CB 1.867 70.745 68.868 0.017 0.000 1.156 72 T HN 0.667 nan 8.240 nan 0.000 0.490 73 L N 1.562 122.441 121.223 -0.573 0.000 2.356 73 L HA 0.791 5.131 4.340 -0.000 0.000 0.277 73 L C -0.712 175.838 176.870 -0.532 0.000 0.996 73 L CA 0.041 54.303 54.840 -0.963 0.000 0.822 73 L CB 2.120 43.035 42.059 -1.908 0.000 1.256 73 L HN 0.982 nan 8.230 nan 0.000 0.413 74 T N 6.234 120.560 114.554 -0.379 0.000 2.829 74 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 74 T C -0.404 174.113 174.700 -0.304 0.000 0.999 74 T CA -0.164 61.764 62.100 -0.287 0.000 0.983 74 T CB 1.127 69.876 68.868 -0.199 0.000 0.968 74 T HN 0.441 nan 8.240 nan 0.000 0.446 75 I N 3.201 123.572 120.570 -0.333 0.000 2.411 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 75 I C 0.475 176.395 176.117 -0.328 0.000 1.012 75 I CA -0.758 60.279 61.300 -0.438 0.000 1.119 75 I CB 1.629 39.331 38.000 -0.496 0.000 1.261 75 I HN 0.639 nan 8.210 nan 0.000 0.448 76 S N 3.604 119.119 115.700 -0.308 0.000 2.554 76 S HA 0.356 4.826 4.470 -0.000 0.000 0.278 76 S C 0.455 174.923 174.600 -0.218 0.000 1.242 76 S CA -0.463 57.608 58.200 -0.215 0.000 1.051 76 S CB 1.621 64.718 63.200 -0.171 0.000 0.986 76 S HN 0.793 nan 8.310 nan 0.000 0.502 77 S N 1.371 116.975 115.700 -0.160 0.000 3.527 77 S HA -0.136 4.334 4.470 -0.000 0.000 0.409 77 S C 0.084 174.588 174.600 -0.159 0.000 0.900 77 S CA 0.159 58.276 58.200 -0.138 0.000 1.320 77 S CB -1.854 61.274 63.200 -0.120 0.000 0.915 77 S HN 1.011 nan 8.310 nan 0.000 0.575 78 V N 4.165 123.987 119.914 -0.154 0.000 2.788 78 V HA 0.097 4.217 4.120 -0.000 0.000 0.307 78 V C 0.980 177.017 176.094 -0.094 0.000 1.069 78 V CA 0.722 62.937 62.300 -0.141 0.000 1.173 78 V CB 0.931 32.689 31.823 -0.108 0.000 0.925 78 V HN 0.741 nan 8.190 nan 0.000 0.492 79 Q N 2.878 122.636 119.800 -0.070 0.000 2.351 79 Q HA 0.610 4.950 4.340 -0.000 0.000 0.273 79 Q C 1.096 177.084 176.000 -0.020 0.000 1.077 79 Q CA -0.324 55.454 55.803 -0.042 0.000 0.843 79 Q CB 1.836 30.556 28.738 -0.030 0.000 1.367 79 Q HN 0.711 nan 8.270 nan 0.000 0.449 80 A N 1.569 124.372 122.820 -0.029 0.000 1.917 80 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 80 A C 1.706 179.283 177.584 -0.012 0.000 1.182 80 A CA 2.082 54.099 52.037 -0.033 0.000 0.633 80 A CB -0.516 18.454 19.000 -0.049 0.000 0.819 80 A HN 0.843 nan 8.150 nan 0.000 0.448 81 E N 0.120 120.322 120.200 0.002 0.000 2.472 81 E HA -0.156 4.193 4.350 -0.000 0.000 0.200 81 E C 0.083 176.722 176.600 0.065 0.000 1.046 81 E CA 1.039 57.450 56.400 0.017 0.000 0.871 81 E CB -0.518 29.193 29.700 0.018 0.000 0.806 81 E HN 0.543 nan 8.360 nan 0.000 0.533 82 D N 1.165 121.627 120.400 0.103 0.000 2.363 82 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 82 D C 0.759 177.190 176.300 0.219 0.000 1.020 82 D CA 0.017 54.152 54.000 0.224 0.000 0.892 82 D CB -0.055 40.866 40.800 0.201 0.000 0.900 82 D HN 0.160 nan 8.370 nan 0.000 0.531 83 L N 1.247 122.529 121.223 0.099 0.000 2.615 83 L HA 0.267 4.607 4.340 -0.000 0.000 0.271 83 L C -0.087 176.797 176.870 0.023 0.000 1.183 83 L CA 0.597 55.474 54.840 0.063 0.000 0.933 83 L CB -0.991 41.068 42.059 -0.000 0.000 1.199 83 L HN 0.033 nan 8.230 nan 0.000 0.487 84 A N 4.596 127.425 122.820 0.016 0.000 2.415 84 A HA 0.523 4.843 4.320 -0.000 0.000 0.294 84 A C -1.526 175.950 177.584 -0.180 0.000 1.019 84 A CA -0.448 51.498 52.037 -0.150 0.000 0.603 84 A CB 0.421 19.201 19.000 -0.366 0.000 1.382 84 A HN 0.354 nan 8.150 nan 0.000 0.483 85 V N 0.727 120.486 119.914 -0.258 0.000 2.427 85 V HA 0.543 4.662 4.120 -0.000 0.000 0.286 85 V C -1.185 174.646 176.094 -0.439 0.000 1.034 85 V CA -0.175 61.973 62.300 -0.253 0.000 0.893 85 V CB 1.069 32.744 31.823 -0.247 0.000 0.982 85 V HN 0.677 nan 8.190 nan 0.000 0.452 86 Y N 3.885 124.104 120.300 -0.136 0.000 2.341 86 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 86 Y C -0.480 175.417 175.900 -0.005 0.000 1.014 86 Y CA -0.487 57.648 58.100 0.059 0.000 1.111 86 Y CB 1.451 40.009 38.460 0.164 0.000 1.194 86 Y HN 0.523 nan 8.280 nan 0.000 0.462 87 Y N 1.907 122.476 120.300 0.449 0.000 2.429 87 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 87 Y C 0.187 176.271 175.900 0.307 0.000 1.004 87 Y CA -1.301 57.015 58.100 0.359 0.000 1.075 87 Y CB 1.340 39.981 38.460 0.303 0.000 1.214 87 Y HN 0.734 nan 8.280 nan 0.000 0.455 88 c N 1.766 120.425 118.600 0.098 0.000 2.358 88 c HA 0.879 5.449 4.570 -0.000 0.000 0.354 88 c C -0.628 173.410 174.090 -0.085 0.000 1.183 88 c CA -1.063 55.014 56.329 -0.419 0.000 2.150 88 c CB 1.197 43.051 42.510 -1.094 0.000 2.361 88 c HN 0.945 nan 8.230 nan 0.000 0.535 89 K N 1.654 121.924 120.400 -0.217 0.000 2.565 89 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 89 K C -1.205 175.235 176.600 -0.266 0.000 0.956 89 K CA -0.044 56.065 56.287 -0.297 0.000 0.809 89 K CB 1.781 33.988 32.500 -0.488 0.000 1.267 89 K HN 0.983 nan 8.250 nan 0.000 0.438 90 Q N 1.238 120.899 119.800 -0.231 0.000 2.235 90 Q HA 0.338 4.678 4.340 -0.000 0.000 0.250 90 Q C -0.277 175.688 176.000 -0.059 0.000 0.909 90 Q CA -0.241 55.491 55.803 -0.118 0.000 0.910 90 Q CB 1.684 30.391 28.738 -0.052 0.000 1.223 90 Q HN 0.487 nan 8.270 nan 0.000 0.432 91 S N 0.802 116.544 115.700 0.070 0.000 2.855 91 S HA 0.094 4.564 4.470 -0.000 0.000 0.249 91 S C 0.280 174.944 174.600 0.106 0.000 1.033 91 S CA -0.502 57.742 58.200 0.074 0.000 1.038 91 S CB -0.365 62.908 63.200 0.121 0.000 0.960 91 S HN 0.666 nan 8.310 nan 0.000 0.548 92 Y N 2.749 123.060 120.300 0.020 0.000 2.263 92 Y HA 0.287 4.837 4.550 -0.000 0.000 0.292 92 Y C 0.462 176.310 175.900 -0.087 0.000 1.130 92 Y CA 1.133 59.207 58.100 -0.044 0.000 1.179 92 Y CB 0.147 38.633 38.460 0.043 0.000 0.998 92 Y HN 0.469 nan 8.280 nan 0.000 0.532 93 N N 0.900 119.566 118.700 -0.056 0.000 2.581 93 N HA 0.266 5.006 4.740 -0.000 0.000 0.279 93 N C -0.783 174.690 175.510 -0.062 0.000 1.124 93 N CA -0.021 52.956 53.050 -0.123 0.000 0.833 93 N CB 0.378 38.840 38.487 -0.042 0.000 1.338 93 N HN 0.401 nan 8.380 nan 0.000 0.533 94 L N 0.367 121.540 121.223 -0.084 0.000 7.187 94 L HA -0.387 3.953 4.340 -0.000 0.000 0.053 94 L C -0.368 176.462 176.870 -0.066 0.000 1.569 94 L CA 0.949 55.751 54.840 -0.064 0.000 1.592 94 L CB -0.746 41.285 42.059 -0.048 0.000 2.792 94 L HN 0.554 nan 8.230 nan 0.000 1.114 95 R N -1.220 119.233 120.500 -0.079 0.000 2.698 95 R HA 0.731 5.071 4.340 -0.000 0.000 0.275 95 R C -1.462 174.742 176.300 -0.161 0.000 1.001 95 R CA -0.392 55.620 56.100 -0.146 0.000 0.896 95 R CB 2.226 32.402 30.300 -0.206 0.000 1.218 95 R HN 0.506 nan 8.270 nan 0.000 0.462 96 T N 1.846 116.259 114.554 -0.235 0.000 3.071 96 T HA 0.469 4.819 4.350 -0.000 0.000 0.311 96 T C -1.146 173.399 174.700 -0.258 0.000 1.042 96 T CA -0.635 61.371 62.100 -0.156 0.000 1.028 96 T CB 0.674 69.515 68.868 -0.045 0.000 1.068 96 T HN 0.189 nan 8.240 nan 0.000 0.451 97 F N 1.493 121.421 119.950 -0.037 0.000 2.379 97 F HA 0.637 5.164 4.527 -0.000 0.000 0.332 97 F C 1.384 177.205 175.800 0.035 0.000 1.096 97 F CA -0.147 57.838 58.000 -0.025 0.000 1.105 97 F CB 0.937 39.879 39.000 -0.097 0.000 1.189 97 F HN 0.727 nan 8.300 nan 0.000 0.515 98 G N 0.361 109.329 108.800 0.280 0.000 2.563 98 G HA2 0.384 4.344 3.960 -0.000 0.000 0.283 98 G HA3 0.384 4.344 3.960 -0.000 0.000 0.283 98 G C 0.955 176.048 174.900 0.321 0.000 1.309 98 G CA -0.302 44.932 45.100 0.224 0.000 1.022 98 G HN 0.892 nan 8.290 nan 0.000 0.501 99 G N -1.657 107.290 108.800 0.245 0.000 2.813 99 G HA2 0.481 4.441 3.960 -0.000 0.000 0.209 99 G HA3 0.481 4.441 3.960 -0.000 0.000 0.209 99 G C 0.956 175.983 174.900 0.212 0.000 1.150 99 G CA 0.946 46.191 45.100 0.241 0.000 0.785 99 G HN 1.947 nan 8.290 nan 0.000 0.535 100 G N -1.601 107.261 108.800 0.104 0.000 2.705 100 G HA2 0.112 4.072 3.960 -0.000 0.000 0.686 100 G HA3 0.112 4.072 3.960 -0.000 0.000 0.686 100 G C -0.582 174.271 174.900 -0.077 0.000 1.285 100 G CA -0.341 44.596 45.100 -0.273 0.000 0.800 100 G HN 0.597 nan 8.290 nan 0.000 0.611 101 T N 1.695 116.219 114.554 -0.051 0.000 2.840 101 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 101 T C 0.196 174.936 174.700 0.067 0.000 0.991 101 T CA -0.573 61.561 62.100 0.057 0.000 0.964 101 T CB 1.496 70.436 68.868 0.120 0.000 0.954 101 T HN 0.720 nan 8.240 nan 0.000 0.438 102 K N 3.634 124.065 120.400 0.051 0.000 2.276 102 K HA 0.445 4.765 4.320 -0.000 0.000 0.285 102 K C -0.743 175.923 176.600 0.109 0.000 1.062 102 K CA -0.738 55.586 56.287 0.062 0.000 0.918 102 K CB 0.476 33.001 32.500 0.041 0.000 1.055 102 K HN 0.344 nan 8.250 nan 0.000 0.477 103 L N 4.693 126.014 121.223 0.164 0.000 2.265 103 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 103 L C -0.901 176.037 176.870 0.113 0.000 1.033 103 L CA 0.245 55.178 54.840 0.154 0.000 0.814 103 L CB 1.084 43.292 42.059 0.248 0.000 1.203 103 L HN 0.668 nan 8.230 nan 0.000 0.423 104 E N 4.485 124.739 120.200 0.090 0.000 2.212 104 E HA 0.498 4.848 4.350 -0.000 0.000 0.270 104 E C -1.144 175.503 176.600 0.078 0.000 0.956 104 E CA -0.913 55.542 56.400 0.092 0.000 0.825 104 E CB 2.244 32.015 29.700 0.119 0.000 1.167 104 E HN 0.405 nan 8.360 nan 0.000 0.400 105 I N 1.891 122.503 120.570 0.069 0.000 2.441 105 I HA 0.212 4.382 4.170 -0.000 0.000 0.295 105 I C -0.082 176.063 176.117 0.047 0.000 0.994 105 I CA -0.434 60.882 61.300 0.028 0.000 1.144 105 I CB 1.284 39.267 38.000 -0.030 0.000 1.314 105 I HN 0.213 nan 8.210 nan 0.000 0.445 106 K N 5.955 126.362 120.400 0.011 0.000 2.138 106 K HA 0.804 5.124 4.320 -0.000 0.000 0.263 106 K C -0.413 176.056 176.600 -0.217 0.000 0.965 106 K CA -0.833 55.454 56.287 0.001 0.000 0.868 106 K CB 1.849 34.394 32.500 0.074 0.000 1.083 106 K HN 0.623 nan 8.250 nan 0.000 0.443 107 R N -0.103 120.081 120.500 -0.526 0.000 2.781 107 R HA 0.619 4.958 4.340 -0.000 0.000 0.268 107 R C -1.424 174.663 176.300 -0.354 0.000 1.047 107 R CA -0.981 54.846 56.100 -0.457 0.000 0.925 107 R CB 0.401 30.383 30.300 -0.531 0.000 1.246 107 R HN 0.512 nan 8.270 nan 0.000 0.456 108 A N 0.853 123.577 122.820 -0.161 0.000 2.445 108 A HA 0.276 4.596 4.320 -0.000 0.000 0.242 108 A C -0.649 177.005 177.584 0.117 0.000 1.075 108 A CA -0.182 51.855 52.037 0.000 0.000 0.777 108 A CB -0.233 18.774 19.000 0.011 0.000 1.013 108 A HN 0.654 nan 8.150 nan 0.000 0.493 109 D N 0.380 120.922 120.400 0.236 0.000 2.449 109 D HA 0.433 5.073 4.640 -0.000 0.000 0.236 109 D C 0.132 176.603 176.300 0.285 0.000 1.149 109 D CA 1.548 55.763 54.000 0.358 0.000 0.878 109 D CB 0.814 41.774 40.800 0.266 0.000 1.198 109 D HN 0.779 nan 8.370 nan 0.000 0.446 110 A N 0.829 123.865 122.820 0.359 0.000 2.459 110 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 110 A C -0.535 177.189 177.584 0.232 0.000 1.039 110 A CA -0.680 51.506 52.037 0.249 0.000 0.698 110 A CB 1.448 20.571 19.000 0.206 0.000 1.261 110 A HN 0.552 nan 8.150 nan 0.000 0.405 111 A N 3.684 126.596 122.820 0.153 0.000 2.371 111 A HA 0.727 5.047 4.320 -0.000 0.000 0.257 111 A C -2.133 175.478 177.584 0.044 0.000 1.089 111 A CA -1.178 50.902 52.037 0.072 0.000 0.794 111 A CB -0.283 18.764 19.000 0.077 0.000 1.029 111 A HN 0.617 nan 8.150 nan 0.000 0.488 112 P HA 0.272 nan 4.420 nan 0.000 0.276 112 P C -0.606 176.718 177.300 0.039 0.000 1.244 112 P CA -0.087 63.033 63.100 0.034 0.000 0.801 112 P CB 0.910 32.486 31.700 -0.207 0.000 1.006 113 T N 1.093 115.701 114.554 0.090 0.000 2.756 113 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 113 T C -0.056 174.695 174.700 0.084 0.000 0.985 113 T CA -0.346 61.797 62.100 0.073 0.000 0.955 113 T CB 0.460 69.379 68.868 0.085 0.000 0.930 113 T HN 0.079 nan 8.240 nan 0.000 0.451 114 V N 3.461 123.400 119.914 0.043 0.000 2.427 114 V HA 0.606 4.726 4.120 -0.000 0.000 0.286 114 V C 0.136 176.252 176.094 0.036 0.000 1.034 114 V CA -0.590 61.731 62.300 0.035 0.000 0.893 114 V CB 1.712 33.513 31.823 -0.038 0.000 0.982 114 V HN 0.904 nan 8.190 nan 0.000 0.452 115 S N 4.558 120.306 115.700 0.081 0.000 2.538 115 S HA 0.692 5.162 4.470 -0.000 0.000 0.288 115 S C -0.685 173.832 174.600 -0.139 0.000 1.108 115 S CA -0.411 57.779 58.200 -0.017 0.000 0.971 115 S CB 1.900 65.225 63.200 0.208 0.000 1.041 115 S HN 0.679 nan 8.310 nan 0.000 0.483 116 I N 2.692 123.037 120.570 -0.375 0.000 2.530 116 I HA 0.649 4.819 4.170 -0.000 0.000 0.297 116 I C -1.896 173.848 176.117 -0.622 0.000 1.011 116 I CA -1.023 60.130 61.300 -0.244 0.000 1.107 116 I CB 0.927 38.932 38.000 0.009 0.000 1.285 116 I HN 0.553 nan 8.210 nan 0.000 0.436 117 F N 7.677 127.599 119.950 -0.047 0.000 2.536 117 F HA 0.511 5.038 4.527 -0.000 0.000 0.322 117 F C -2.211 173.458 175.800 -0.219 0.000 1.144 117 F CA -2.047 55.858 58.000 -0.159 0.000 0.924 117 F CB 1.441 40.331 39.000 -0.183 0.000 1.181 117 F HN 0.249 nan 8.300 nan 0.000 0.438 118 P HA 0.179 nan 4.420 nan 0.000 0.274 118 P C -2.619 174.527 177.300 -0.256 0.000 1.246 118 P CA -1.404 61.389 63.100 -0.511 0.000 0.795 118 P CB 0.116 31.206 31.700 -1.017 0.000 1.006 119 P HA -0.016 nan 4.420 nan 0.000 0.267 119 P C 0.231 177.411 177.300 -0.200 0.000 1.200 119 P CA 0.310 63.222 63.100 -0.313 0.000 0.772 119 P CB 0.115 31.490 31.700 -0.542 0.000 0.855 120 S N 0.600 116.216 115.700 -0.140 0.000 2.585 120 S HA 0.079 4.549 4.470 -0.000 0.000 0.273 120 S C 1.575 176.130 174.600 -0.075 0.000 1.339 120 S CA 0.069 58.216 58.200 -0.088 0.000 1.028 120 S CB 0.285 63.444 63.200 -0.069 0.000 0.906 120 S HN 0.546 nan 8.310 nan 0.000 0.528 121 S N 1.340 117.013 115.700 -0.044 0.000 2.399 121 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 121 S C 1.350 175.934 174.600 -0.028 0.000 1.022 121 S CA 1.194 59.379 58.200 -0.025 0.000 0.983 121 S CB -0.782 62.412 63.200 -0.010 0.000 0.803 121 S HN 0.803 nan 8.310 nan 0.000 0.480 122 E N 1.523 121.704 120.200 -0.032 0.000 2.038 122 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 122 E C 2.298 178.876 176.600 -0.037 0.000 1.000 122 E CA 1.576 57.958 56.400 -0.030 0.000 0.803 122 E CB -0.395 29.287 29.700 -0.030 0.000 0.750 122 E HN 0.736 nan 8.360 nan 0.000 0.448 123 Q N -0.013 119.754 119.800 -0.055 0.000 2.124 123 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 123 Q C 1.827 177.792 176.000 -0.059 0.000 0.977 123 Q CA 0.918 56.683 55.803 -0.065 0.000 0.850 123 Q CB -0.009 28.672 28.738 -0.094 0.000 0.901 123 Q HN 0.187 nan 8.270 nan 0.000 0.429 124 L N 0.647 121.834 121.223 -0.060 0.000 2.127 124 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 124 L C 2.607 179.470 176.870 -0.012 0.000 1.089 124 L CA 2.301 57.121 54.840 -0.033 0.000 0.757 124 L CB -1.440 40.614 42.059 -0.009 0.000 0.899 124 L HN 0.466 nan 8.230 nan 0.000 0.434 125 T N -4.399 110.146 114.554 -0.014 0.000 3.051 125 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 125 T C 1.711 176.406 174.700 -0.009 0.000 1.127 125 T CA 0.999 63.095 62.100 -0.007 0.000 1.107 125 T CB -0.437 68.426 68.868 -0.007 0.000 0.898 125 T HN 0.413 nan 8.240 nan 0.000 0.517 126 S N -0.104 115.587 115.700 -0.016 0.000 2.556 126 S HA 0.487 4.957 4.470 -0.000 0.000 0.216 126 S C 1.864 176.457 174.600 -0.013 0.000 0.970 126 S CA 0.283 58.474 58.200 -0.015 0.000 0.912 126 S CB -0.360 62.827 63.200 -0.022 0.000 0.790 126 S HN 1.149 nan 8.310 nan 0.000 0.504 127 G N 0.051 108.845 108.800 -0.010 0.000 2.176 127 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.253 127 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.253 127 G C 0.337 175.232 174.900 -0.010 0.000 0.979 127 G CA -0.201 44.897 45.100 -0.002 0.000 0.641 127 G HN 1.130 nan 8.290 nan 0.000 0.530 128 G N -0.912 107.870 108.800 -0.031 0.000 2.489 128 G HA2 0.880 4.840 3.960 -0.000 0.000 0.327 128 G HA3 0.880 4.840 3.960 -0.000 0.000 0.327 128 G C -0.386 174.454 174.900 -0.100 0.000 1.189 128 G CA -0.098 44.971 45.100 -0.052 0.000 0.962 128 G HN 1.665 nan 8.290 nan 0.000 0.486 129 A N 0.381 123.116 122.820 -0.143 0.000 2.530 129 A HA 0.676 4.996 4.320 -0.000 0.000 0.279 129 A C -0.394 177.016 177.584 -0.290 0.000 1.109 129 A CA -0.438 51.425 52.037 -0.289 0.000 0.763 129 A CB 1.189 19.947 19.000 -0.404 0.000 1.257 129 A HN 0.682 nan 8.150 nan 0.000 0.424 130 S N 1.154 116.690 115.700 -0.274 0.000 2.433 130 S HA 0.541 5.011 4.470 -0.000 0.000 0.310 130 S C -0.121 174.332 174.600 -0.244 0.000 1.097 130 S CA -0.451 57.608 58.200 -0.235 0.000 1.103 130 S CB 1.322 64.425 63.200 -0.162 0.000 0.992 130 S HN 0.625 nan 8.310 nan 0.000 0.469 131 V N 4.473 124.235 119.914 -0.255 0.000 2.370 131 V HA 0.456 4.576 4.120 -0.000 0.000 0.279 131 V C -0.133 175.948 176.094 -0.021 0.000 1.029 131 V CA -0.569 61.667 62.300 -0.107 0.000 0.870 131 V CB 1.297 33.076 31.823 -0.072 0.000 0.984 131 V HN 0.639 nan 8.190 nan 0.000 0.451 132 V N 3.771 123.753 119.914 0.114 0.000 2.555 132 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 132 V C -0.294 175.890 176.094 0.150 0.000 1.038 132 V CA -0.418 61.926 62.300 0.073 0.000 0.887 132 V CB 1.954 33.652 31.823 -0.209 0.000 0.991 132 V HN 0.967 nan 8.190 nan 0.000 0.434 133 c N 4.968 123.642 118.600 0.123 0.000 2.431 133 c HA 0.677 5.247 4.570 -0.000 0.000 0.321 133 c C -0.587 173.505 174.090 0.002 0.000 1.202 133 c CA -0.805 55.545 56.329 0.034 0.000 1.398 133 c CB 0.637 43.129 42.510 -0.029 0.000 2.047 133 c HN 0.671 nan 8.230 nan 0.000 0.465 134 F N 3.806 123.881 119.950 0.209 0.000 2.421 134 F HA 0.634 5.161 4.527 -0.000 0.000 0.337 134 F C 0.269 176.123 175.800 0.090 0.000 1.105 134 F CA -1.083 57.002 58.000 0.141 0.000 1.049 134 F CB 0.773 39.878 39.000 0.175 0.000 1.139 134 F HN 0.225 nan 8.300 nan 0.000 0.479 135 L N 4.174 125.563 121.223 0.277 0.000 2.366 135 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 135 L C -0.813 176.268 176.870 0.352 0.000 1.010 135 L CA -0.344 54.607 54.840 0.184 0.000 0.879 135 L CB 0.777 42.834 42.059 -0.004 0.000 1.228 135 L HN 0.641 nan 8.230 nan 0.000 0.439 136 N N 2.161 121.030 118.700 0.281 0.000 2.417 136 N HA 0.329 5.069 4.740 -0.000 0.000 0.300 136 N C -0.494 175.152 175.510 0.226 0.000 1.102 136 N CA -0.873 52.312 53.050 0.224 0.000 0.886 136 N CB 0.958 39.515 38.487 0.116 0.000 1.203 136 N HN 0.477 nan 8.380 nan 0.000 0.496 137 N N 0.209 118.968 118.700 0.098 0.000 2.696 137 N HA -0.213 4.527 4.740 -0.000 0.000 0.256 137 N C -1.390 174.199 175.510 0.131 0.000 1.031 137 N CA 0.315 53.394 53.050 0.047 0.000 0.730 137 N CB -1.342 37.175 38.487 0.051 0.000 0.894 137 N HN 0.390 nan 8.380 nan 0.000 0.544 138 F N -1.657 118.359 119.950 0.110 0.000 2.639 138 F HA 0.871 5.398 4.527 -0.000 0.000 0.339 138 F C -0.382 175.598 175.800 0.301 0.000 1.071 138 F CA -1.417 56.633 58.000 0.082 0.000 0.994 138 F CB 1.199 40.097 39.000 -0.170 0.000 1.341 138 F HN -0.007 nan 8.300 nan 0.000 0.498 139 Y N 1.164 121.728 120.300 0.441 0.000 2.465 139 Y HA 0.421 4.971 4.550 -0.000 0.000 0.323 139 Y C -3.036 173.194 175.900 0.550 0.000 1.191 139 Y CA -2.118 56.256 58.100 0.458 0.000 1.082 139 Y CB 2.040 40.662 38.460 0.269 0.000 1.334 139 Y HN 0.545 nan 8.280 nan 0.000 0.449 140 P HA 0.091 nan 4.420 nan 0.000 0.274 140 P C -0.029 177.264 177.300 -0.011 0.000 1.260 140 P CA -0.050 62.675 63.100 -0.626 0.000 0.793 140 P CB 1.311 32.732 31.700 -0.466 0.000 1.048 141 K N 0.075 120.259 120.400 -0.361 0.000 2.063 141 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 141 K C 0.465 177.138 176.600 0.122 0.000 1.048 141 K CA 1.181 57.234 56.287 -0.391 0.000 0.928 141 K CB -0.684 31.158 32.500 -1.095 0.000 0.713 141 K HN 0.451 nan 8.250 nan 0.000 0.442 142 D N 0.768 121.158 120.400 -0.017 0.000 2.472 142 D HA 0.047 4.687 4.640 -0.000 0.000 0.248 142 D C -0.744 175.685 176.300 0.215 0.000 1.174 142 D CA 0.588 54.620 54.000 0.052 0.000 0.883 142 D CB 0.251 41.019 40.800 -0.053 0.000 1.149 142 D HN 0.229 nan 8.370 nan 0.000 0.488 143 I N 3.213 123.958 120.570 0.291 0.000 2.842 143 I HA 0.274 4.444 4.170 -0.000 0.000 0.297 143 I C -1.772 174.436 176.117 0.151 0.000 1.380 143 I CA -0.885 60.524 61.300 0.181 0.000 1.018 143 I CB 1.851 39.826 38.000 -0.041 0.000 1.311 143 I HN 0.370 nan 8.210 nan 0.000 0.439 144 N N 5.931 124.658 118.700 0.046 0.000 2.342 144 N HA 0.524 5.263 4.740 -0.000 0.000 0.293 144 N C -1.958 173.530 175.510 -0.037 0.000 1.026 144 N CA -0.263 52.807 53.050 0.033 0.000 0.857 144 N CB 2.388 40.891 38.487 0.026 0.000 1.256 144 N HN 0.327 nan 8.380 nan 0.000 0.484 145 V N 3.138 123.031 119.914 -0.035 0.000 2.495 145 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 145 V C -0.041 176.006 176.094 -0.078 0.000 1.031 145 V CA -0.764 61.467 62.300 -0.115 0.000 0.871 145 V CB 1.679 33.423 31.823 -0.131 0.000 0.988 145 V HN 0.598 nan 8.190 nan 0.000 0.432 146 K N 3.601 123.905 120.400 -0.161 0.000 2.345 146 K HA 0.479 4.799 4.320 -0.000 0.000 0.255 146 K C -1.757 174.733 176.600 -0.182 0.000 0.934 146 K CA -0.548 55.692 56.287 -0.079 0.000 0.801 146 K CB 1.414 33.879 32.500 -0.057 0.000 1.137 146 K HN 0.605 nan 8.250 nan 0.000 0.424 147 W N 3.290 124.579 121.300 -0.018 0.000 2.496 147 W HA 0.429 5.088 4.660 -0.000 0.000 0.327 147 W C -0.321 176.171 176.519 -0.044 0.000 1.086 147 W CA -0.479 56.855 57.345 -0.018 0.000 1.222 147 W CB 1.530 30.992 29.460 0.003 0.000 1.304 147 W HN 0.247 nan 8.180 nan 0.000 0.547 148 K N 4.034 124.539 120.400 0.175 0.000 2.482 148 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 148 K C -1.199 175.367 176.600 -0.056 0.000 0.936 148 K CA -0.872 55.432 56.287 0.028 0.000 0.791 148 K CB 2.352 34.828 32.500 -0.040 0.000 1.213 148 K HN 0.362 nan 8.250 nan 0.000 0.428 149 I N 2.749 123.212 120.570 -0.177 0.000 2.382 149 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 149 I C -0.461 175.433 176.117 -0.371 0.000 1.002 149 I CA -0.373 60.664 61.300 -0.438 0.000 1.135 149 I CB 1.415 39.086 38.000 -0.548 0.000 1.288 149 I HN 0.686 nan 8.210 nan 0.000 0.448 150 D N 5.418 125.603 120.400 -0.358 0.000 2.772 150 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 150 D C 1.136 177.353 176.300 -0.138 0.000 1.143 150 D CA 1.652 55.531 54.000 -0.202 0.000 0.700 150 D CB -0.847 39.885 40.800 -0.115 0.000 1.076 150 D HN 1.140 nan 8.370 nan 0.000 0.430 151 G N -1.674 107.044 108.800 -0.137 0.000 2.225 151 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 151 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 151 G C 0.447 175.300 174.900 -0.078 0.000 0.988 151 G CA 0.531 45.575 45.100 -0.093 0.000 0.625 151 G HN 0.570 nan 8.290 nan 0.000 0.527 152 S N 0.409 116.053 115.700 -0.094 0.000 2.541 152 S HA 0.507 4.977 4.470 -0.000 0.000 0.283 152 S C 0.116 174.684 174.600 -0.053 0.000 1.196 152 S CA -0.426 57.732 58.200 -0.070 0.000 1.062 152 S CB 1.959 65.114 63.200 -0.076 0.000 1.009 152 S HN 0.507 nan 8.310 nan 0.000 0.502 153 E N 1.545 121.730 120.200 -0.024 0.000 2.344 153 E HA 0.152 4.501 4.350 -0.000 0.000 0.270 153 E C -0.241 176.369 176.600 0.017 0.000 1.021 153 E CA -0.384 56.022 56.400 0.009 0.000 0.887 153 E CB 0.489 30.196 29.700 0.012 0.000 0.997 153 E HN 0.322 nan 8.360 nan 0.000 0.429 154 R N 2.986 123.524 120.500 0.063 0.000 2.409 154 R HA 0.097 4.437 4.340 -0.000 0.000 0.313 154 R C -0.232 176.118 176.300 0.083 0.000 0.953 154 R CA -0.202 55.928 56.100 0.049 0.000 0.849 154 R CB 0.795 31.115 30.300 0.034 0.000 1.171 154 R HN 0.686 nan 8.270 nan 0.000 0.458 155 Q N 1.766 121.596 119.800 0.049 0.000 2.149 155 Q HA 0.211 4.551 4.340 -0.000 0.000 0.221 155 Q C -0.700 175.318 176.000 0.030 0.000 0.807 155 Q CA -0.486 55.353 55.803 0.060 0.000 1.000 155 Q CB 0.421 29.195 28.738 0.060 0.000 1.157 155 Q HN 0.431 nan 8.270 nan 0.000 0.487 156 N N 0.126 118.830 118.700 0.006 0.000 2.430 156 N HA 0.416 5.156 4.740 -0.000 0.000 0.292 156 N C 0.434 175.922 175.510 -0.036 0.000 1.051 156 N CA 0.942 53.988 53.050 -0.006 0.000 0.917 156 N CB 1.426 39.911 38.487 -0.003 0.000 1.164 156 N HN 0.298 nan 8.380 nan 0.000 0.484 157 G N 0.951 109.729 108.800 -0.037 0.000 2.143 157 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 157 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 157 G C -0.545 174.287 174.900 -0.114 0.000 0.991 157 G CA 0.423 45.483 45.100 -0.067 0.000 0.689 157 G HN 0.545 nan 8.290 nan 0.000 0.522 158 V N 0.457 120.321 119.914 -0.084 0.000 2.435 158 V HA 0.797 4.917 4.120 -0.000 0.000 0.290 158 V C 0.026 176.116 176.094 -0.005 0.000 1.030 158 V CA -0.800 61.443 62.300 -0.095 0.000 0.881 158 V CB 1.707 33.515 31.823 -0.025 0.000 0.983 158 V HN 0.243 nan 8.190 nan 0.000 0.445 159 L N 4.953 126.177 121.223 0.003 0.000 2.410 159 L HA 0.596 4.936 4.340 -0.000 0.000 0.270 159 L C -0.318 176.590 176.870 0.063 0.000 0.983 159 L CA -0.257 54.610 54.840 0.044 0.000 0.822 159 L CB 2.173 44.248 42.059 0.027 0.000 1.285 159 L HN 0.534 nan 8.230 nan 0.000 0.409 160 N N 1.111 119.858 118.700 0.078 0.000 2.370 160 N HA 0.672 5.412 4.740 -0.000 0.000 0.303 160 N C -1.062 174.477 175.510 0.049 0.000 1.103 160 N CA -0.489 52.557 53.050 -0.006 0.000 0.848 160 N CB 2.245 40.668 38.487 -0.106 0.000 1.235 160 N HN 0.426 nan 8.380 nan 0.000 0.496 161 S N 0.920 116.593 115.700 -0.043 0.000 2.668 161 S HA 0.442 4.912 4.470 -0.000 0.000 0.277 161 S C -1.572 173.080 174.600 0.087 0.000 1.170 161 S CA -0.739 57.537 58.200 0.127 0.000 0.994 161 S CB 0.500 63.770 63.200 0.118 0.000 1.051 161 S HN 0.386 nan 8.310 nan 0.000 0.484 162 W N 3.001 124.377 121.300 0.127 0.000 2.438 162 W HA 0.338 4.998 4.660 -0.000 0.000 0.324 162 W C 0.492 177.086 176.519 0.125 0.000 1.119 162 W CA -0.640 56.791 57.345 0.143 0.000 1.221 162 W CB 1.872 31.408 29.460 0.127 0.000 1.253 162 W HN 0.476 nan 8.180 nan 0.000 0.555 163 T N 2.401 117.158 114.554 0.338 0.000 2.816 163 T HA 0.050 4.400 4.350 -0.000 0.000 0.282 163 T C 0.140 174.990 174.700 0.249 0.000 0.993 163 T CA -0.416 61.806 62.100 0.204 0.000 0.994 163 T CB 0.564 69.489 68.868 0.095 0.000 1.025 163 T HN 0.184 nan 8.240 nan 0.000 0.529 164 D N 1.003 121.480 120.400 0.128 0.000 2.377 164 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 164 D C 0.431 176.691 176.300 -0.066 0.000 1.196 164 D CA -0.245 53.809 54.000 0.090 0.000 0.962 164 D CB 0.431 41.251 40.800 0.033 0.000 1.127 164 D HN 0.432 nan 8.370 nan 0.000 0.471 165 Q N 0.461 120.118 119.800 -0.239 0.000 2.361 165 Q HA -0.023 4.317 4.340 -0.000 0.000 0.276 165 Q C -0.645 175.190 176.000 -0.275 0.000 1.022 165 Q CA 0.060 55.532 55.803 -0.552 0.000 0.898 165 Q CB 0.558 29.001 28.738 -0.491 0.000 1.246 165 Q HN 0.291 nan 8.270 nan 0.000 0.410 166 D N 0.734 120.975 120.400 -0.265 0.000 2.389 166 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 166 D C 0.171 176.398 176.300 -0.123 0.000 1.128 166 D CA 0.250 54.157 54.000 -0.154 0.000 0.884 166 D CB 0.937 41.658 40.800 -0.131 0.000 1.194 166 D HN 0.499 nan 8.370 nan 0.000 0.441 167 S N 2.184 117.831 115.700 -0.088 0.000 2.481 167 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 167 S C 1.348 175.914 174.600 -0.057 0.000 0.996 167 S CA 0.701 58.861 58.200 -0.066 0.000 0.942 167 S CB 0.069 63.235 63.200 -0.056 0.000 0.768 167 S HN 0.470 nan 8.310 nan 0.000 0.520 168 K N 0.753 121.117 120.400 -0.061 0.000 2.262 168 K HA 0.039 4.358 4.320 -0.000 0.000 0.200 168 K C 0.884 177.449 176.600 -0.059 0.000 1.058 168 K CA 1.132 57.389 56.287 -0.051 0.000 0.974 168 K CB 0.150 32.625 32.500 -0.043 0.000 0.910 168 K HN 0.283 nan 8.250 nan 0.000 0.484 169 D N -1.082 119.275 120.400 -0.071 0.000 2.469 169 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 169 D C -0.152 176.084 176.300 -0.108 0.000 1.154 169 D CA -0.060 53.894 54.000 -0.076 0.000 0.832 169 D CB 0.593 41.359 40.800 -0.055 0.000 1.008 169 D HN -0.113 nan 8.370 nan 0.000 0.506 170 S N -0.831 114.790 115.700 -0.131 0.000 3.358 170 S HA -0.208 4.262 4.470 -0.000 0.000 0.309 170 S C 0.684 175.171 174.600 -0.188 0.000 1.247 170 S CA 1.253 59.348 58.200 -0.176 0.000 0.961 170 S CB -2.641 60.449 63.200 -0.185 0.000 1.074 170 S HN 0.853 nan 8.310 nan 0.000 0.625 171 T N -1.265 113.197 114.554 -0.152 0.000 2.881 171 T HA 0.714 5.064 4.350 -0.000 0.000 0.278 171 T C -0.159 174.374 174.700 -0.278 0.000 0.982 171 T CA -0.576 61.473 62.100 -0.085 0.000 0.989 171 T CB 0.901 69.749 68.868 -0.033 0.000 1.058 171 T HN 0.176 nan 8.240 nan 0.000 0.529 172 Y N -0.673 119.454 120.300 -0.289 0.000 2.567 172 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 172 Y C 0.620 176.114 175.900 -0.676 0.000 1.106 172 Y CA -0.769 57.076 58.100 -0.424 0.000 1.157 172 Y CB 2.477 40.663 38.460 -0.458 0.000 1.277 172 Y HN 0.776 nan 8.280 nan 0.000 0.490 173 S N 2.223 117.833 115.700 -0.150 0.000 2.564 173 S HA 0.696 5.165 4.470 -0.000 0.000 0.274 173 S C -1.459 173.214 174.600 0.121 0.000 1.124 173 S CA -0.848 57.346 58.200 -0.010 0.000 0.869 173 S CB 2.020 65.223 63.200 0.006 0.000 1.105 173 S HN 0.592 nan 8.310 nan 0.000 0.472 174 M N 2.505 122.215 119.600 0.183 0.000 2.520 174 M HA 0.504 4.984 4.480 -0.000 0.000 0.280 174 M C -1.669 174.654 176.300 0.037 0.000 1.232 174 M CA -0.448 54.806 55.300 -0.078 0.000 0.892 174 M CB 2.134 34.388 32.600 -0.576 0.000 1.728 174 M HN 0.793 nan 8.290 nan 0.000 0.475 175 S N 1.774 117.487 115.700 0.022 0.000 2.503 175 S HA 0.729 5.199 4.470 -0.000 0.000 0.301 175 S C -0.881 173.753 174.600 0.057 0.000 1.087 175 S CA -0.602 57.708 58.200 0.182 0.000 1.042 175 S CB 1.872 65.253 63.200 0.302 0.000 1.043 175 S HN 0.666 nan 8.310 nan 0.000 0.489 176 S N 1.722 117.498 115.700 0.128 0.000 2.605 176 S HA 0.671 5.141 4.470 -0.000 0.000 0.308 176 S C -1.040 173.745 174.600 0.308 0.000 1.113 176 S CA -0.445 57.887 58.200 0.219 0.000 1.049 176 S CB 0.836 64.215 63.200 0.299 0.000 1.001 176 S HN 0.827 nan 8.310 nan 0.000 0.480 177 T N 5.194 119.823 114.554 0.125 0.000 2.812 177 T HA 0.463 4.813 4.350 -0.000 0.000 0.282 177 T C -1.020 173.509 174.700 -0.285 0.000 0.990 177 T CA -0.469 61.599 62.100 -0.052 0.000 0.960 177 T CB 1.167 70.008 68.868 -0.044 0.000 0.948 177 T HN 0.528 nan 8.240 nan 0.000 0.438 178 L N 3.771 124.622 121.223 -0.620 0.000 2.280 178 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 178 L C -0.438 176.188 176.870 -0.408 0.000 1.023 178 L CA 0.146 54.549 54.840 -0.729 0.000 0.819 178 L CB 0.971 42.210 42.059 -1.366 0.000 1.212 178 L HN 0.583 nan 8.230 nan 0.000 0.420 179 T N 6.669 121.070 114.554 -0.255 0.000 2.770 179 T HA 0.682 5.032 4.350 -0.000 0.000 0.283 179 T C -0.181 174.451 174.700 -0.112 0.000 0.988 179 T CA -0.281 61.716 62.100 -0.170 0.000 0.957 179 T CB 0.821 69.616 68.868 -0.121 0.000 0.930 179 T HN 0.490 nan 8.240 nan 0.000 0.443 180 L N 1.741 122.911 121.223 -0.087 0.000 2.230 180 L HA 0.709 5.049 4.340 -0.000 0.000 0.255 180 L C 0.873 177.741 176.870 -0.002 0.000 1.039 180 L CA -1.379 53.455 54.840 -0.010 0.000 0.846 180 L CB 1.654 43.757 42.059 0.073 0.000 1.419 180 L HN 0.602 nan 8.230 nan 0.000 0.435 181 T N -3.449 111.129 114.554 0.041 0.000 2.874 181 T HA 0.186 4.536 4.350 -0.000 0.000 0.281 181 T C 0.743 175.491 174.700 0.079 0.000 0.994 181 T CA -0.605 61.517 62.100 0.038 0.000 1.015 181 T CB 1.559 70.453 68.868 0.043 0.000 1.028 181 T HN 0.714 nan 8.240 nan 0.000 0.523 182 K N 0.459 120.898 120.400 0.064 0.000 2.057 182 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 182 K C 1.397 178.090 176.600 0.156 0.000 1.049 182 K CA 1.804 58.160 56.287 0.115 0.000 0.931 182 K CB -0.338 32.205 32.500 0.071 0.000 0.714 182 K HN 0.632 nan 8.250 nan 0.000 0.440 183 D N 0.750 121.208 120.400 0.097 0.000 2.104 183 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 183 D C 1.852 178.204 176.300 0.087 0.000 0.994 183 D CA 1.437 55.481 54.000 0.074 0.000 0.830 183 D CB -0.127 40.700 40.800 0.045 0.000 0.959 183 D HN 0.488 nan 8.370 nan 0.000 0.452 184 E N -0.498 119.776 120.200 0.123 0.000 2.072 184 E HA -0.221 4.128 4.350 -0.000 0.000 0.191 184 E C 2.174 178.945 176.600 0.287 0.000 0.985 184 E CA 0.580 57.082 56.400 0.171 0.000 0.801 184 E CB -0.232 29.583 29.700 0.192 0.000 0.750 184 E HN 0.279 nan 8.360 nan 0.000 0.452 185 Y N 1.609 122.009 120.300 0.165 0.000 2.207 185 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 185 Y C 1.539 177.570 175.900 0.218 0.000 1.156 185 Y CA 2.042 60.265 58.100 0.206 0.000 1.182 185 Y CB -0.008 38.475 38.460 0.037 0.000 0.979 185 Y HN 0.080 nan 8.280 nan 0.000 0.521 186 E N -0.008 120.210 120.200 0.031 0.000 2.511 186 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 186 E C 1.393 177.927 176.600 -0.110 0.000 1.066 186 E CA 0.451 56.793 56.400 -0.096 0.000 0.871 186 E CB -0.035 29.673 29.700 0.013 0.000 0.863 186 E HN 0.601 nan 8.360 nan 0.000 0.520 187 R N 0.096 120.508 120.500 -0.146 0.000 2.466 187 R HA 0.148 4.488 4.340 -0.000 0.000 0.279 187 R C 0.115 176.081 176.300 -0.557 0.000 0.976 187 R CA -0.016 55.902 56.100 -0.304 0.000 1.081 187 R CB 0.187 30.293 30.300 -0.324 0.000 1.215 187 R HN 0.003 nan 8.270 nan 0.000 0.546 188 H N -0.784 118.254 119.070 -0.052 0.000 2.894 188 H HA 0.251 4.807 4.556 -0.000 0.000 0.368 188 H C -0.511 174.746 175.328 -0.118 0.000 1.181 188 H CA -0.925 55.057 56.048 -0.109 0.000 1.146 188 H CB 1.993 31.655 29.762 -0.166 0.000 1.839 188 H HN 0.035 nan 8.280 nan 0.000 0.557 189 N N -0.056 118.613 118.700 -0.052 0.000 2.765 189 N HA -0.059 4.681 4.740 -0.000 0.000 0.230 189 N C 0.162 175.587 175.510 -0.142 0.000 1.022 189 N CA 0.172 53.189 53.050 -0.055 0.000 1.106 189 N CB 0.669 39.127 38.487 -0.049 0.000 1.527 189 N HN 0.327 nan 8.380 nan 0.000 0.507 190 S N -0.095 115.439 115.700 -0.276 0.000 2.523 190 S HA 0.283 4.753 4.470 -0.000 0.000 0.275 190 S C -1.466 172.754 174.600 -0.632 0.000 1.281 190 S CA -0.361 57.640 58.200 -0.331 0.000 1.050 190 S CB -0.061 63.008 63.200 -0.219 0.000 0.937 190 S HN 0.246 nan 8.310 nan 0.000 0.492 191 Y N 2.591 122.635 120.300 -0.427 0.000 2.338 191 Y HA 0.425 4.975 4.550 -0.000 0.000 0.333 191 Y C 0.388 176.129 175.900 -0.265 0.000 0.968 191 Y CA -0.595 57.298 58.100 -0.345 0.000 1.123 191 Y CB 2.323 40.441 38.460 -0.571 0.000 1.165 191 Y HN 0.543 nan 8.280 nan 0.000 0.452 192 T N 2.643 117.210 114.554 0.022 0.000 2.912 192 T HA 0.506 4.856 4.350 -0.000 0.000 0.299 192 T C -1.067 173.481 174.700 -0.254 0.000 1.052 192 T CA -0.742 61.306 62.100 -0.087 0.000 0.996 192 T CB 0.772 69.571 68.868 -0.116 0.000 1.070 192 T HN 0.728 nan 8.240 nan 0.000 0.465 193 c N 1.729 120.032 118.600 -0.495 0.000 2.408 193 c HA 0.824 5.394 4.570 -0.000 0.000 0.321 193 c C -0.452 173.349 174.090 -0.482 0.000 1.245 193 c CA -0.878 54.905 56.329 -0.910 0.000 1.523 193 c CB 0.260 41.941 42.510 -1.381 0.000 2.178 193 c HN 0.924 nan 8.230 nan 0.000 0.488 194 E N 1.929 121.884 120.200 -0.408 0.000 2.165 194 E HA 0.605 4.955 4.350 -0.000 0.000 0.266 194 E C -0.556 175.913 176.600 -0.218 0.000 0.889 194 E CA -0.335 55.919 56.400 -0.243 0.000 0.756 194 E CB 2.100 31.699 29.700 -0.168 0.000 1.131 194 E HN 0.960 nan 8.360 nan 0.000 0.411 195 A N 2.846 125.560 122.820 -0.177 0.000 2.271 195 A HA 0.481 4.801 4.320 -0.000 0.000 0.317 195 A C -0.322 177.204 177.584 -0.097 0.000 1.245 195 A CA -0.526 51.418 52.037 -0.156 0.000 0.857 195 A CB 0.831 19.722 19.000 -0.181 0.000 1.175 195 A HN 0.478 nan 8.150 nan 0.000 0.512 196 T N 3.485 117.997 114.554 -0.069 0.000 2.772 196 T HA 0.463 4.813 4.350 -0.000 0.000 0.288 196 T C -0.559 174.153 174.700 0.020 0.000 0.994 196 T CA -0.082 62.002 62.100 -0.026 0.000 0.951 196 T CB 0.179 69.029 68.868 -0.029 0.000 0.933 196 T HN 0.726 nan 8.240 nan 0.000 0.447 197 H N 1.985 121.003 119.070 -0.087 0.000 2.821 197 H HA 0.332 4.888 4.556 -0.000 0.000 0.373 197 H C 0.958 176.268 175.328 -0.031 0.000 1.165 197 H CA -0.752 55.248 56.048 -0.080 0.000 1.154 197 H CB 1.939 31.626 29.762 -0.125 0.000 1.765 197 H HN 0.592 nan 8.280 nan 0.000 0.549 198 K N 1.056 121.108 120.400 -0.579 0.000 2.127 198 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 198 K C 1.289 177.812 176.600 -0.128 0.000 1.047 198 K CA 2.368 58.445 56.287 -0.349 0.000 0.927 198 K CB -0.188 32.052 32.500 -0.435 0.000 0.716 198 K HN 0.675 nan 8.250 nan 0.000 0.450 199 T N -1.973 112.592 114.554 0.018 0.000 3.025 199 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 199 T C 0.831 175.585 174.700 0.090 0.000 1.126 199 T CA 0.632 62.821 62.100 0.148 0.000 1.105 199 T CB -0.035 69.015 68.868 0.303 0.000 0.884 199 T HN 0.151 nan 8.240 nan 0.000 0.522 200 S N -1.373 114.362 115.700 0.058 0.000 2.547 200 S HA 0.450 4.920 4.470 -0.000 0.000 0.270 200 S C 0.592 175.198 174.600 0.011 0.000 1.150 200 S CA -0.104 58.117 58.200 0.034 0.000 0.850 200 S CB 1.560 64.782 63.200 0.038 0.000 1.118 200 S HN 0.114 nan 8.310 nan 0.000 0.461 201 T N 1.507 116.063 114.554 0.004 0.000 3.043 201 T HA 0.193 4.543 4.350 -0.000 0.000 0.263 201 T C 0.582 175.277 174.700 -0.008 0.000 1.094 201 T CA 1.135 63.232 62.100 -0.005 0.000 1.127 201 T CB -0.438 68.427 68.868 -0.005 0.000 0.905 201 T HN 0.769 nan 8.240 nan 0.000 0.490 202 S N 2.390 118.087 115.700 -0.005 0.000 2.442 202 S HA 0.656 5.126 4.470 -0.000 0.000 0.297 202 S C -2.871 171.719 174.600 -0.016 0.000 1.131 202 S CA -1.491 56.702 58.200 -0.012 0.000 1.092 202 S CB 1.299 64.493 63.200 -0.011 0.000 0.998 202 S HN 0.141 nan 8.310 nan 0.000 0.478 203 P HA 0.260 nan 4.420 nan 0.000 0.269 203 P C -0.725 176.546 177.300 -0.048 0.000 1.215 203 P CA -0.366 62.709 63.100 -0.043 0.000 0.780 203 P CB 0.350 32.015 31.700 -0.057 0.000 0.898 204 I N 1.984 122.517 120.570 -0.062 0.000 2.304 204 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 204 I C 0.216 176.277 176.117 -0.092 0.000 1.018 204 I CA -0.767 60.495 61.300 -0.064 0.000 1.260 204 I CB 0.848 38.810 38.000 -0.063 0.000 1.390 204 I HN 0.086 nan 8.210 nan 0.000 0.475 205 V N 4.235 124.099 119.914 -0.083 0.000 2.513 205 V HA 0.673 4.793 4.120 -0.000 0.000 0.299 205 V C -0.456 175.582 176.094 -0.092 0.000 1.035 205 V CA -0.638 61.600 62.300 -0.104 0.000 0.889 205 V CB 1.827 33.597 31.823 -0.089 0.000 0.988 205 V HN 0.540 nan 8.190 nan 0.000 0.440 206 K N 2.872 123.203 120.400 -0.116 0.000 2.468 206 K HA 0.820 5.140 4.320 -0.000 0.000 0.252 206 K C -0.725 175.839 176.600 -0.060 0.000 0.932 206 K CA -0.186 56.054 56.287 -0.079 0.000 0.794 206 K CB 2.294 34.740 32.500 -0.090 0.000 1.241 206 K HN 1.252 nan 8.250 nan 0.000 0.428 207 S N 0.707 116.410 115.700 0.005 0.000 2.636 207 S HA 0.798 5.268 4.470 -0.000 0.000 0.268 207 S C -1.120 173.570 174.600 0.151 0.000 1.159 207 S CA -0.996 57.221 58.200 0.027 0.000 0.815 207 S CB 1.176 64.336 63.200 -0.068 0.000 1.130 207 S HN 0.486 nan 8.310 nan 0.000 0.471 208 F N -0.820 119.181 119.950 0.086 0.000 2.685 208 F HA 0.695 5.222 4.527 -0.000 0.000 0.315 208 F C 0.188 176.066 175.800 0.130 0.000 1.126 208 F CA -1.136 56.914 58.000 0.084 0.000 0.950 208 F CB 0.908 39.956 39.000 0.081 0.000 1.360 208 F HN 0.559 nan 8.300 nan 0.000 0.469 209 N N -0.468 118.376 118.700 0.241 0.000 2.322 209 N HA 0.140 4.880 4.740 -0.000 0.000 0.181 209 N C 0.993 176.640 175.510 0.227 0.000 1.088 209 N CA 0.080 53.204 53.050 0.123 0.000 0.885 209 N CB 0.238 38.774 38.487 0.082 0.000 1.013 209 N HN 0.626 nan 8.380 nan 0.000 0.472 210 R N 0.553 121.328 120.500 0.459 0.000 2.902 210 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 210 R C 0.642 177.047 176.300 0.176 0.000 0.777 210 R CA 1.856 58.177 56.100 0.370 0.000 1.747 210 R CB -1.983 28.483 30.300 0.278 0.000 1.248 210 R HN 0.508 nan 8.270 nan 0.000 0.577 211 N N 0.924 119.696 118.700 0.121 0.000 2.463 211 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 211 N C 0.701 176.254 175.510 0.071 0.000 1.078 211 N CA 1.177 54.268 53.050 0.069 0.000 0.902 211 N CB 0.041 38.551 38.487 0.039 0.000 0.970 211 N HN 0.537 nan 8.380 nan 0.000 0.451 212 E N -0.060 120.199 120.200 0.097 0.000 2.476 212 E HA 0.154 4.504 4.350 -0.000 0.000 0.196 212 E C 0.086 176.737 176.600 0.084 0.000 1.029 212 E CA -0.433 56.015 56.400 0.080 0.000 0.896 212 E CB 0.501 30.250 29.700 0.083 0.000 1.012 212 E HN 0.276 nan 8.360 nan 0.000 0.475 213 C N 0.000 119.361 119.300 0.102 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.065 59.018 0.078 0.000 1.963 213 C CB 0.000 27.798 27.740 0.097 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568