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 2ie2_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.644 174.600 0.073 0.000 1.055 2 S CA 0.000 58.245 58.200 0.076 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 V N 0.001 119.958 119.914 0.071 0.000 2.515 3 V HA 0.218 4.337 4.120 -0.001 0.000 0.250 3 V C 0.814 176.912 176.094 0.005 0.000 1.058 3 V CA 0.166 62.492 62.300 0.043 0.000 1.064 3 V CB -0.913 30.956 31.823 0.077 0.000 0.675 3 V HN 0.503 nan 8.190 nan 0.000 0.461 4 I N 2.381 122.976 120.570 0.043 0.000 2.363 4 I HA 0.319 4.488 4.170 -0.001 0.000 0.292 4 I C 0.438 176.645 176.117 0.149 0.000 1.075 4 I CA 0.052 61.347 61.300 -0.008 0.000 1.333 4 I CB -0.144 37.791 38.000 -0.109 0.000 1.415 4 I HN 0.382 nan 8.210 nan 0.000 0.502 5 K N 7.766 128.216 120.400 0.083 0.000 2.095 5 K HA 0.348 4.668 4.320 -0.001 0.000 0.252 5 K C -1.544 175.214 176.600 0.263 0.000 0.977 5 K CA -1.468 54.921 56.287 0.171 0.000 0.900 5 K CB 1.114 33.657 32.500 0.071 0.000 1.060 5 K HN 0.153 nan 8.250 nan 0.000 0.449 6 P HA -0.122 nan 4.420 nan 0.000 0.218 6 P C -0.638 176.801 177.300 0.232 0.000 1.149 6 P CA 1.376 64.679 63.100 0.338 0.000 0.817 6 P CB 0.322 32.148 31.700 0.211 0.000 0.785 7 D N -0.360 120.139 120.400 0.164 0.000 2.593 7 D HA 0.379 5.019 4.640 -0.001 0.000 0.251 7 D C -0.041 176.333 176.300 0.122 0.000 1.140 7 D CA -0.064 54.022 54.000 0.144 0.000 0.855 7 D CB 1.702 42.563 40.800 0.103 0.000 1.267 7 D HN -0.012 nan 8.370 nan 0.000 0.532 8 M N 1.063 120.771 119.600 0.180 0.000 2.572 8 M HA 0.368 4.847 4.480 -0.001 0.000 0.299 8 M C -0.285 176.133 176.300 0.197 0.000 1.205 8 M CA -0.810 54.579 55.300 0.148 0.000 0.876 8 M CB 3.240 35.924 32.600 0.140 0.000 1.728 8 M HN -0.119 nan 8.290 nan 0.000 0.458 9 K N 1.228 121.689 120.400 0.102 0.000 2.106 9 K HA 0.818 5.137 4.320 -0.001 0.000 0.246 9 K C -1.187 175.499 176.600 0.143 0.000 0.987 9 K CA -0.583 55.755 56.287 0.085 0.000 0.904 9 K CB 1.753 34.261 32.500 0.013 0.000 1.071 9 K HN 0.507 nan 8.250 nan 0.000 0.453 10 I N 1.355 121.957 120.570 0.053 0.000 2.533 10 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 10 I C -0.885 175.157 176.117 -0.125 0.000 1.056 10 I CA -0.740 60.535 61.300 -0.041 0.000 1.057 10 I CB 2.059 40.003 38.000 -0.093 0.000 1.240 10 I HN 0.313 nan 8.210 nan 0.000 0.423 11 K N 6.508 126.795 120.400 -0.188 0.000 2.443 11 K HA 0.781 5.101 4.320 -0.001 0.000 0.252 11 K C -1.600 174.896 176.600 -0.172 0.000 0.933 11 K CA -0.769 55.438 56.287 -0.133 0.000 0.792 11 K CB 2.897 35.362 32.500 -0.058 0.000 1.185 11 K HN 0.447 nan 8.250 nan 0.000 0.425 12 L N -0.844 120.338 121.223 -0.068 0.000 2.424 12 L HA 0.688 5.028 4.340 -0.001 0.000 0.258 12 L C -1.077 175.861 176.870 0.115 0.000 0.995 12 L CA -0.843 54.036 54.840 0.065 0.000 0.821 12 L CB 2.075 44.262 42.059 0.214 0.000 1.383 12 L HN 0.590 nan 8.230 nan 0.000 0.410 13 R N 2.774 123.368 120.500 0.156 0.000 2.532 13 R HA 0.717 5.057 4.340 -0.001 0.000 0.297 13 R C -1.607 174.796 176.300 0.172 0.000 0.984 13 R CA -0.695 55.491 56.100 0.144 0.000 0.884 13 R CB 1.760 32.110 30.300 0.084 0.000 1.182 13 R HN 1.006 nan 8.270 nan 0.000 0.442 14 M N 3.968 123.696 119.600 0.214 0.000 2.205 14 M HA 0.377 4.856 4.480 -0.001 0.000 0.344 14 M C -1.282 175.029 176.300 0.018 0.000 1.085 14 M CA -0.238 55.156 55.300 0.158 0.000 1.001 14 M CB 1.559 34.334 32.600 0.293 0.000 1.626 14 M HN 0.635 nan 8.290 nan 0.000 0.442 15 E N 2.988 123.142 120.200 -0.077 0.000 2.212 15 E HA 0.815 5.164 4.350 -0.001 0.000 0.268 15 E C -0.474 175.936 176.600 -0.317 0.000 0.902 15 E CA -0.792 55.489 56.400 -0.199 0.000 0.779 15 E CB 2.384 32.016 29.700 -0.112 0.000 1.172 15 E HN 0.944 nan 8.360 nan 0.000 0.409 16 G N 0.501 108.941 108.800 -0.600 0.000 2.489 16 G HA2 0.663 4.622 3.960 -0.001 0.000 0.305 16 G HA3 0.663 4.622 3.960 -0.001 0.000 0.305 16 G C -1.837 172.811 174.900 -0.420 0.000 1.311 16 G CA -0.155 44.644 45.100 -0.503 0.000 0.813 16 G HN 0.600 nan 8.290 nan 0.000 0.480 17 A N -1.290 121.569 122.820 0.066 0.000 2.574 17 A HA 0.791 5.111 4.320 -0.001 0.000 0.297 17 A C -1.581 176.247 177.584 0.407 0.000 1.062 17 A CA -0.506 51.722 52.037 0.319 0.000 0.686 17 A CB 1.981 21.070 19.000 0.149 0.000 1.285 17 A HN 1.626 nan 8.150 nan 0.000 0.403 18 V N 2.497 122.616 119.914 0.342 0.000 2.483 18 V HA 0.383 4.502 4.120 -0.001 0.000 0.297 18 V C -0.138 176.051 176.094 0.159 0.000 1.027 18 V CA -0.602 61.757 62.300 0.099 0.000 0.855 18 V CB 1.275 32.766 31.823 -0.553 0.000 0.995 18 V HN 1.001 nan 8.190 nan 0.000 0.424 19 N N 3.879 122.679 118.700 0.168 0.000 2.721 19 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 19 N C 1.168 176.768 175.510 0.149 0.000 1.072 19 N CA 1.885 55.025 53.050 0.150 0.000 0.710 19 N CB -1.125 37.453 38.487 0.151 0.000 0.993 19 N HN 1.558 nan 8.380 nan 0.000 0.547 20 G N -1.543 107.346 108.800 0.150 0.000 2.176 20 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.253 20 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.253 20 G C -0.150 174.858 174.900 0.180 0.000 0.979 20 G CA 0.575 45.756 45.100 0.134 0.000 0.641 20 G HN 0.892 nan 8.290 nan 0.000 0.530 21 H N 2.633 121.797 119.070 0.157 0.000 2.705 21 H HA 0.538 5.093 4.556 -0.001 0.000 0.291 21 H C -2.013 173.494 175.328 0.298 0.000 1.085 21 H CA -1.289 54.880 56.048 0.202 0.000 1.357 21 H CB 1.368 31.261 29.762 0.218 0.000 1.419 21 H HN 0.208 nan 8.280 nan 0.000 0.462 22 P HA 0.164 nan 4.420 nan 0.000 0.278 22 P C -1.182 176.205 177.300 0.146 0.000 1.238 22 P CA -0.166 62.955 63.100 0.035 0.000 0.794 22 P CB 0.893 32.563 31.700 -0.049 0.000 0.955 23 F N -1.015 118.976 119.950 0.068 0.000 2.741 23 F HA 0.842 5.368 4.527 -0.001 0.000 0.313 23 F C -2.020 173.847 175.800 0.112 0.000 1.153 23 F CA -1.417 56.653 58.000 0.116 0.000 0.931 23 F CB 0.948 40.097 39.000 0.248 0.000 1.335 23 F HN 0.498 nan 8.300 nan 0.000 0.460 24 A N 1.886 124.831 122.820 0.208 0.000 2.520 24 A HA 0.860 5.180 4.320 -0.001 0.000 0.298 24 A C -1.738 176.004 177.584 0.263 0.000 1.051 24 A CA -0.719 51.384 52.037 0.110 0.000 0.690 24 A CB 1.439 20.469 19.000 0.050 0.000 1.281 24 A HN 0.831 nan 8.150 nan 0.000 0.402 25 I N 1.036 121.767 120.570 0.267 0.000 2.619 25 I HA 0.424 4.593 4.170 -0.001 0.000 0.292 25 I C -0.421 175.809 176.117 0.188 0.000 1.100 25 I CA -0.266 61.199 61.300 0.274 0.000 1.043 25 I CB 2.517 40.772 38.000 0.424 0.000 1.239 25 I HN 0.740 nan 8.210 nan 0.000 0.420 26 E N 2.852 123.114 120.200 0.103 0.000 2.227 26 E HA 0.748 5.098 4.350 -0.001 0.000 0.268 26 E C -0.582 176.011 176.600 -0.012 0.000 0.907 26 E CA -0.827 55.608 56.400 0.059 0.000 0.786 26 E CB 2.716 32.445 29.700 0.048 0.000 1.191 26 E HN 0.761 nan 8.360 nan 0.000 0.411 27 G N 0.395 109.179 108.800 -0.027 0.000 2.667 27 G HA2 0.559 4.519 3.960 -0.001 0.000 0.298 27 G HA3 0.559 4.519 3.960 -0.001 0.000 0.298 27 G C -1.381 173.483 174.900 -0.060 0.000 1.377 27 G CA -0.390 44.664 45.100 -0.077 0.000 0.964 27 G HN 0.300 nan 8.290 nan 0.000 0.493 28 V N 0.354 120.230 119.914 -0.064 0.000 2.638 28 V HA 0.956 5.075 4.120 -0.001 0.000 0.306 28 V C 0.549 176.603 176.094 -0.068 0.000 1.052 28 V CA 0.201 62.465 62.300 -0.059 0.000 0.885 28 V CB 1.489 33.287 31.823 -0.041 0.000 0.999 28 V HN 1.296 nan 8.190 nan 0.000 0.424 29 G N 3.156 111.913 108.800 -0.072 0.000 2.749 29 G HA2 0.876 4.836 3.960 -0.001 0.000 0.300 29 G HA3 0.876 4.836 3.960 -0.001 0.000 0.300 29 G C -1.637 173.221 174.900 -0.069 0.000 1.352 29 G CA -0.580 44.468 45.100 -0.087 0.000 0.789 29 G HN 1.134 nan 8.290 nan 0.000 0.509 30 L N -2.876 118.284 121.223 -0.104 0.000 2.518 30 L HA 1.013 5.352 4.340 -0.001 0.000 0.257 30 L C -0.203 176.582 176.870 -0.143 0.000 0.980 30 L CA -0.783 54.023 54.840 -0.058 0.000 0.837 30 L CB 1.968 44.013 42.059 -0.023 0.000 1.410 30 L HN 1.268 nan 8.230 nan 0.000 0.410 31 G N 0.770 109.553 108.800 -0.028 0.000 2.660 31 G HA2 0.571 4.530 3.960 -0.001 0.000 0.290 31 G HA3 0.571 4.530 3.960 -0.001 0.000 0.290 31 G C -1.941 173.143 174.900 0.306 0.000 1.432 31 G CA -0.928 44.142 45.100 -0.050 0.000 0.807 31 G HN 0.551 nan 8.290 nan 0.000 0.485 32 K N 1.676 122.267 120.400 0.319 0.000 2.473 32 K HA 0.297 4.617 4.320 -0.001 0.000 0.246 32 K C -1.995 174.811 176.600 0.343 0.000 1.011 32 K CA -1.662 54.811 56.287 0.310 0.000 0.984 32 K CB 2.868 35.503 32.500 0.225 0.000 1.250 32 K HN 0.083 nan 8.250 nan 0.000 0.454 33 P HA -0.156 nan 4.420 nan 0.000 0.215 33 P C 0.517 177.724 177.300 -0.156 0.000 1.153 33 P CA 1.294 64.302 63.100 -0.153 0.000 0.853 33 P CB 0.127 31.496 31.700 -0.552 0.000 0.788 34 F N -0.516 119.508 119.950 0.124 0.000 2.456 34 F HA -0.003 4.523 4.527 -0.001 0.000 0.298 34 F C 2.059 177.937 175.800 0.129 0.000 1.104 34 F CA 0.914 58.982 58.000 0.113 0.000 1.435 34 F CB -0.577 38.477 39.000 0.089 0.000 1.078 34 F HN -0.037 nan 8.300 nan 0.000 0.546 35 E N -0.405 119.975 120.200 0.300 0.000 2.447 35 E HA 0.138 4.488 4.350 -0.001 0.000 0.195 35 E C 1.582 178.335 176.600 0.255 0.000 1.028 35 E CA 0.431 56.983 56.400 0.254 0.000 0.876 35 E CB 0.144 29.982 29.700 0.229 0.000 0.885 35 E HN 0.348 nan 8.360 nan 0.000 0.500 36 G N 2.307 111.247 108.800 0.232 0.000 2.176 36 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.252 36 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.252 36 G C -0.138 174.925 174.900 0.272 0.000 1.024 36 G CA 0.428 45.646 45.100 0.196 0.000 0.755 36 G HN 0.118 nan 8.290 nan 0.000 0.507 37 K N -0.056 120.518 120.400 0.289 0.000 2.259 37 K HA 0.656 4.975 4.320 -0.001 0.000 0.252 37 K C 0.149 176.771 176.600 0.037 0.000 0.936 37 K CA -0.684 55.732 56.287 0.215 0.000 0.810 37 K CB 1.659 34.272 32.500 0.188 0.000 1.143 37 K HN 0.578 nan 8.250 nan 0.000 0.427 38 Q N -0.413 119.331 119.800 -0.093 0.000 2.435 38 Q HA 0.577 4.916 4.340 -0.001 0.000 0.282 38 Q C -1.484 174.328 176.000 -0.314 0.000 1.020 38 Q CA -1.051 54.553 55.803 -0.331 0.000 0.820 38 Q CB 2.027 30.336 28.738 -0.716 0.000 1.436 38 Q HN 0.599 nan 8.270 nan 0.000 0.395 39 S N 1.390 116.856 115.700 -0.389 0.000 2.564 39 S HA 0.899 5.369 4.470 -0.001 0.000 0.274 39 S C -0.546 173.881 174.600 -0.289 0.000 1.124 39 S CA -0.860 57.025 58.200 -0.526 0.000 0.869 39 S CB 1.662 64.278 63.200 -0.973 0.000 1.105 39 S HN 0.907 nan 8.310 nan 0.000 0.472 40 M N 0.183 119.664 119.600 -0.198 0.000 2.520 40 M HA 0.644 5.123 4.480 -0.001 0.000 0.280 40 M C -2.348 173.910 176.300 -0.070 0.000 1.232 40 M CA -0.667 54.566 55.300 -0.111 0.000 0.892 40 M CB 2.069 34.621 32.600 -0.080 0.000 1.728 40 M HN 0.374 nan 8.290 nan 0.000 0.475 41 D N 3.146 123.506 120.400 -0.065 0.000 2.233 41 D HA 0.648 5.288 4.640 -0.001 0.000 0.240 41 D C -1.162 175.092 176.300 -0.077 0.000 1.074 41 D CA -0.084 53.884 54.000 -0.053 0.000 0.838 41 D CB 2.232 43.009 40.800 -0.039 0.000 1.124 41 D HN 0.552 nan 8.370 nan 0.000 0.475 42 L N 2.182 123.354 121.223 -0.085 0.000 2.329 42 L HA 0.430 4.770 4.340 -0.001 0.000 0.279 42 L C 0.273 177.123 176.870 -0.032 0.000 1.014 42 L CA -0.663 54.108 54.840 -0.114 0.000 0.814 42 L CB 1.642 43.575 42.059 -0.209 0.000 1.257 42 L HN -0.027 nan 8.230 nan 0.000 0.424 43 K N 2.616 123.014 120.400 -0.003 0.000 2.413 43 K HA 0.464 4.783 4.320 -0.001 0.000 0.257 43 K C -1.105 175.551 176.600 0.095 0.000 0.946 43 K CA -0.815 55.495 56.287 0.039 0.000 0.823 43 K CB 2.591 35.105 32.500 0.022 0.000 1.109 43 K HN 0.216 nan 8.250 nan 0.000 0.427 44 V N 4.722 124.715 119.914 0.133 0.000 2.479 44 V HA -0.008 4.111 4.120 -0.001 0.000 0.281 44 V C 1.018 177.190 176.094 0.131 0.000 1.031 44 V CA 0.308 62.713 62.300 0.175 0.000 1.038 44 V CB 0.574 32.505 31.823 0.180 0.000 0.981 44 V HN 0.705 nan 8.190 nan 0.000 0.478 45 K N 3.013 123.498 120.400 0.142 0.000 2.287 45 K HA 0.290 4.609 4.320 -0.001 0.000 0.199 45 K C 0.406 177.068 176.600 0.103 0.000 1.061 45 K CA 0.532 56.880 56.287 0.103 0.000 0.976 45 K CB 0.715 33.267 32.500 0.087 0.000 0.898 45 K HN 0.716 nan 8.250 nan 0.000 0.492 46 E N -1.102 119.182 120.200 0.139 0.000 2.340 46 E HA 0.432 4.782 4.350 -0.001 0.000 0.273 46 E C -0.214 176.505 176.600 0.199 0.000 0.891 46 E CA -0.238 56.240 56.400 0.130 0.000 0.757 46 E CB 2.090 31.844 29.700 0.090 0.000 1.231 46 E HN 0.200 nan 8.360 nan 0.000 0.439 47 G N 1.579 110.477 108.800 0.163 0.000 2.179 47 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.260 47 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.260 47 G C 0.497 175.569 174.900 0.286 0.000 0.977 47 G CA -0.145 45.091 45.100 0.226 0.000 0.641 47 G HN 0.750 nan 8.290 nan 0.000 0.533 48 G N 0.520 109.424 108.800 0.173 0.000 2.507 48 G HA2 0.628 4.587 3.960 -0.001 0.000 0.271 48 G HA3 0.628 4.587 3.960 -0.001 0.000 0.271 48 G C -1.151 173.797 174.900 0.080 0.000 1.189 48 G CA -0.257 44.903 45.100 0.101 0.000 0.859 48 G HN 0.351 nan 8.290 nan 0.000 0.542 49 P HA 0.185 nan 4.420 nan 0.000 0.276 49 P C -0.011 177.231 177.300 -0.096 0.000 1.235 49 P CA -0.323 62.769 63.100 -0.013 0.000 0.772 49 P CB 1.002 32.691 31.700 -0.017 0.000 0.871 50 L N 5.805 126.903 121.223 -0.208 0.000 2.513 50 L HA 0.053 4.393 4.340 -0.001 0.000 0.272 50 L C -1.145 175.372 176.870 -0.587 0.000 1.187 50 L CA -1.132 53.380 54.840 -0.546 0.000 0.895 50 L CB -0.041 41.444 42.059 -0.956 0.000 1.147 50 L HN 0.311 nan 8.230 nan 0.000 0.483 51 P HA 0.087 nan 4.420 nan 0.000 0.249 51 P C -0.788 176.383 177.300 -0.214 0.000 1.544 51 P CA 0.155 63.055 63.100 -0.332 0.000 0.932 51 P CB -0.281 31.223 31.700 -0.327 0.000 1.524 52 F N -2.902 116.871 119.950 -0.295 0.000 2.662 52 F HA 0.784 5.310 4.527 -0.001 0.000 0.312 52 F C -0.711 174.879 175.800 -0.350 0.000 1.113 52 F CA -2.393 55.406 58.000 -0.335 0.000 0.951 52 F CB 0.402 39.167 39.000 -0.391 0.000 1.344 52 F HN -0.202 nan 8.300 nan 0.000 0.462 53 A N 1.312 124.055 122.820 -0.128 0.000 2.545 53 A HA 0.101 4.420 4.320 -0.001 0.000 0.253 53 A C 0.365 177.861 177.584 -0.147 0.000 1.074 53 A CA -0.075 51.830 52.037 -0.221 0.000 0.760 53 A CB -0.773 18.099 19.000 -0.214 0.000 1.005 53 A HN 0.987 nan 8.150 nan 0.000 0.506 54 Y N 1.813 121.838 120.300 -0.459 0.000 2.256 54 Y HA -0.227 4.323 4.550 -0.001 0.000 0.288 54 Y C 1.657 177.524 175.900 -0.055 0.000 1.155 54 Y CA 2.393 60.304 58.100 -0.315 0.000 1.203 54 Y CB 0.174 38.328 38.460 -0.509 0.000 0.980 54 Y HN 0.799 nan 8.280 nan 0.000 0.530 55 D N 0.443 120.883 120.400 0.067 0.000 2.228 55 D HA -0.226 4.413 4.640 -0.001 0.000 0.203 55 D C 2.089 178.621 176.300 0.388 0.000 0.988 55 D CA 1.809 55.903 54.000 0.157 0.000 0.864 55 D CB -0.511 40.177 40.800 -0.186 0.000 0.928 55 D HN 0.692 nan 8.370 nan 0.000 0.469 56 I N -2.235 118.483 120.570 0.247 0.000 2.756 56 I HA -0.131 4.038 4.170 -0.001 0.000 0.262 56 I C 1.741 178.056 176.117 0.329 0.000 1.225 56 I CA 0.943 62.507 61.300 0.439 0.000 1.472 56 I CB -0.204 37.928 38.000 0.220 0.000 1.094 56 I HN -0.097 nan 8.210 nan 0.000 0.454 57 L N 0.923 122.156 121.223 0.017 0.000 2.408 57 L HA 0.046 4.386 4.340 -0.001 0.000 0.215 57 L C 2.759 179.552 176.870 -0.128 0.000 1.081 57 L CA 0.954 55.590 54.840 -0.340 0.000 0.840 57 L CB -0.665 41.029 42.059 -0.610 0.000 1.002 57 L HN 0.352 nan 8.230 nan 0.000 0.468 58 T N -3.044 111.675 114.554 0.275 0.000 2.788 58 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 58 T C 1.853 176.744 174.700 0.318 0.000 1.044 58 T CA 1.833 64.212 62.100 0.465 0.000 1.139 58 T CB -0.918 68.292 68.868 0.570 0.000 0.867 58 T HN 0.419 nan 8.240 nan 0.000 0.454 59 T N -0.469 114.205 114.554 0.200 0.000 3.113 59 T HA 0.135 4.484 4.350 -0.001 0.000 0.263 59 T C 1.796 176.541 174.700 0.075 0.000 1.143 59 T CA 0.439 62.582 62.100 0.071 0.000 1.090 59 T CB -0.569 68.289 68.868 -0.016 0.000 0.922 59 T HN 0.300 nan 8.240 nan 0.000 0.521 60 V N -0.204 119.762 119.914 0.088 0.000 2.599 60 V HA 0.244 4.363 4.120 -0.001 0.000 0.245 60 V C 1.285 177.497 176.094 0.196 0.000 1.046 60 V CA 0.308 62.723 62.300 0.191 0.000 1.065 60 V CB -0.668 31.237 31.823 0.138 0.000 0.703 60 V HN 0.445 nan 8.190 nan 0.000 0.464 66 R N 2.039 122.422 120.500 -0.195 0.000 2.323 66 R HA 0.240 4.580 4.340 -0.001 0.000 0.198 66 R C 0.998 176.986 176.300 -0.520 0.000 0.988 66 R CA 0.563 56.277 56.100 -0.643 0.000 1.041 66 R CB -0.262 29.012 30.300 -1.711 0.000 0.926 66 R HN 0.469 nan 8.270 nan 0.000 0.476 67 V N -0.076 119.664 119.914 -0.289 0.000 2.490 67 V HA -0.144 3.976 4.120 -0.001 0.000 0.250 67 V C 0.706 176.554 176.094 -0.409 0.000 1.061 67 V CA 1.223 63.331 62.300 -0.320 0.000 1.064 67 V CB -0.504 31.001 31.823 -0.530 0.000 0.670 67 V HN 0.161 nan 8.190 nan 0.000 0.461 68 F N 1.219 121.106 119.950 -0.104 0.000 2.659 68 F HA 0.574 5.101 4.527 -0.001 0.000 0.360 68 F C 0.494 176.273 175.800 -0.035 0.000 1.218 68 F CA 0.188 58.160 58.000 -0.046 0.000 1.317 68 F CB -0.226 38.773 39.000 -0.002 0.000 1.697 68 F HN 0.071 nan 8.300 nan 0.000 0.637 69 A N 1.748 124.619 122.820 0.085 0.000 2.459 69 A HA 0.411 4.730 4.320 -0.001 0.000 0.296 69 A C -0.748 176.893 177.584 0.096 0.000 1.039 69 A CA -1.027 51.029 52.037 0.032 0.000 0.698 69 A CB 1.078 20.065 19.000 -0.023 0.000 1.261 69 A HN 0.323 nan 8.150 nan 0.000 0.405 70 K N 2.538 122.951 120.400 0.020 0.000 2.336 70 K HA 0.280 4.600 4.320 -0.001 0.000 0.290 70 K C -1.546 175.064 176.600 0.016 0.000 1.067 70 K CA 0.266 56.603 56.287 0.083 0.000 0.962 70 K CB 0.010 32.554 32.500 0.073 0.000 1.008 70 K HN 0.615 nan 8.250 nan 0.000 0.467 71 Y N 5.328 125.671 120.300 0.070 0.000 2.335 71 Y HA 0.256 4.806 4.550 -0.001 0.000 0.339 71 Y C -1.767 174.172 175.900 0.067 0.000 0.987 71 Y CA -2.128 56.003 58.100 0.051 0.000 1.140 71 Y CB 1.123 39.604 38.460 0.034 0.000 1.173 71 Y HN 0.642 nan 8.280 nan 0.000 0.486 72 P HA 0.115 nan 4.420 nan 0.000 0.269 72 P C 0.781 178.158 177.300 0.129 0.000 1.215 72 P CA 0.309 63.480 63.100 0.118 0.000 0.780 72 P CB 0.772 32.520 31.700 0.081 0.000 0.898 73 E N 2.101 122.357 120.200 0.094 0.000 2.204 73 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 73 E C 1.217 177.853 176.600 0.059 0.000 0.990 73 E CA 1.614 58.058 56.400 0.074 0.000 0.821 73 E CB -1.169 28.561 29.700 0.050 0.000 0.750 73 E HN 0.703 nan 8.360 nan 0.000 0.477 74 N N -0.104 118.631 118.700 0.059 0.000 2.461 74 N HA 0.073 4.812 4.740 -0.001 0.000 0.188 74 N C 0.344 175.880 175.510 0.042 0.000 1.134 74 N CA 0.219 53.297 53.050 0.047 0.000 0.878 74 N CB 0.223 38.739 38.487 0.049 0.000 0.972 74 N HN 0.448 nan 8.380 nan 0.000 0.456 75 I N 1.377 121.982 120.570 0.058 0.000 2.378 75 I HA 0.208 4.378 4.170 -0.001 0.000 0.291 75 I C -0.122 176.001 176.117 0.010 0.000 0.992 75 I CA -1.176 60.142 61.300 0.029 0.000 1.154 75 I CB 2.466 40.488 38.000 0.036 0.000 1.315 75 I HN -0.297 nan 8.210 nan 0.000 0.448 76 V N 4.730 124.600 119.914 -0.073 0.000 2.540 76 V HA -0.072 4.048 4.120 -0.001 0.000 0.297 76 V C 0.345 176.264 176.094 -0.291 0.000 1.024 76 V CA 0.403 62.628 62.300 -0.125 0.000 1.105 76 V CB 0.444 32.212 31.823 -0.091 0.000 0.938 76 V HN 0.674 nan 8.190 nan 0.000 0.482 77 D N 3.739 123.919 120.400 -0.366 0.000 2.479 77 D HA 0.094 4.733 4.640 -0.001 0.000 0.218 77 D C 0.588 176.613 176.300 -0.458 0.000 1.131 77 D CA -0.387 53.201 54.000 -0.687 0.000 0.916 77 D CB 0.445 40.929 40.800 -0.527 0.000 1.022 77 D HN 0.584 nan 8.370 nan 0.000 0.515 78 Y N 3.369 123.265 120.300 -0.674 0.000 2.256 78 Y HA -0.235 4.314 4.550 -0.001 0.000 0.288 78 Y C 1.053 176.495 175.900 -0.763 0.000 1.155 78 Y CA 1.778 59.437 58.100 -0.734 0.000 1.203 78 Y CB -0.052 37.813 38.460 -0.993 0.000 0.980 78 Y HN 0.338 nan 8.280 nan 0.000 0.530 79 F N -0.331 119.415 119.950 -0.340 0.000 2.179 79 F HA -0.001 4.526 4.527 -0.001 0.000 0.292 79 F C 2.233 177.966 175.800 -0.110 0.000 1.089 79 F CA 1.093 58.868 58.000 -0.375 0.000 1.295 79 F CB -0.455 38.313 39.000 -0.387 0.000 1.041 79 F HN -0.258 nan 8.300 nan 0.000 0.487 80 K N 0.202 120.622 120.400 0.033 0.000 2.211 80 K HA -0.145 4.174 4.320 -0.001 0.000 0.203 80 K C 1.976 178.623 176.600 0.079 0.000 1.050 80 K CA 0.923 57.252 56.287 0.070 0.000 0.945 80 K CB -0.265 32.208 32.500 -0.046 0.000 0.732 80 K HN 0.370 nan 8.250 nan 0.000 0.451 81 Q N 0.340 120.097 119.800 -0.072 0.000 2.170 81 Q HA -0.129 4.211 4.340 -0.001 0.000 0.203 81 Q C 2.135 178.061 176.000 -0.123 0.000 0.976 81 Q CA 1.722 57.457 55.803 -0.112 0.000 0.858 81 Q CB -0.000 28.604 28.738 -0.223 0.000 0.907 81 Q HN 0.340 nan 8.270 nan 0.000 0.433 82 S N -0.566 115.019 115.700 -0.191 0.000 2.447 82 S HA -0.050 4.419 4.470 -0.001 0.000 0.233 82 S C 0.482 174.927 174.600 -0.258 0.000 1.006 82 S CA 0.113 58.134 58.200 -0.297 0.000 0.957 82 S CB -0.147 62.801 63.200 -0.419 0.000 0.773 82 S HN 0.086 nan 8.310 nan 0.000 0.507 83 F N 2.505 122.467 119.950 0.020 0.000 2.370 83 F HA 0.423 4.950 4.527 -0.001 0.000 0.324 83 F C -0.992 174.822 175.800 0.023 0.000 1.116 83 F CA -2.251 55.786 58.000 0.062 0.000 1.123 83 F CB 0.650 39.719 39.000 0.116 0.000 1.238 83 F HN -0.106 nan 8.300 nan 0.000 0.536 84 P HA -0.101 nan 4.420 nan 0.000 0.223 84 P C 0.759 178.160 177.300 0.169 0.000 1.151 84 P CA 1.233 64.488 63.100 0.258 0.000 0.787 84 P CB 0.263 32.044 31.700 0.135 0.000 0.788 85 E N 0.257 120.463 120.200 0.010 0.000 2.058 85 E HA 0.086 4.436 4.350 -0.001 0.000 0.194 85 E C 1.435 177.930 176.600 -0.176 0.000 0.997 85 E CA 1.583 57.947 56.400 -0.060 0.000 0.801 85 E CB -0.817 28.837 29.700 -0.077 0.000 0.746 85 E HN 0.373 nan 8.360 nan 0.000 0.450 86 G N -1.099 107.397 108.800 -0.506 0.000 2.526 86 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.250 86 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.250 86 G C -1.035 173.641 174.900 -0.374 0.000 1.289 86 G CA -0.477 44.083 45.100 -0.901 0.000 0.947 86 G HN 0.397 nan 8.290 nan 0.000 0.517 87 Y N -1.739 118.358 120.300 -0.339 0.000 2.670 87 Y HA 0.841 5.390 4.550 -0.001 0.000 0.334 87 Y C -0.051 175.871 175.900 0.037 0.000 1.185 87 Y CA -0.350 57.698 58.100 -0.087 0.000 1.053 87 Y CB 1.145 39.616 38.460 0.019 0.000 1.298 87 Y HN 1.750 nan 8.280 nan 0.000 0.459 88 S N 1.501 117.251 115.700 0.082 0.000 2.600 88 S HA 0.805 5.275 4.470 -0.001 0.000 0.300 88 S C -1.359 173.385 174.600 0.240 0.000 1.087 88 S CA -0.644 57.520 58.200 -0.060 0.000 0.965 88 S CB 1.908 65.063 63.200 -0.074 0.000 1.089 88 S HN 1.324 nan 8.310 nan 0.000 0.496 89 W N 0.185 121.502 121.300 0.029 0.000 3.031 89 W HA 0.777 5.437 4.660 -0.001 0.000 0.337 89 W C -1.557 174.901 176.519 -0.102 0.000 1.187 89 W CA -0.834 56.516 57.345 0.008 0.000 1.166 89 W CB 0.844 30.338 29.460 0.056 0.000 1.437 89 W HN 0.718 nan 8.180 nan 0.000 0.551 90 E N 1.763 122.132 120.200 0.282 0.000 2.266 90 E HA 0.599 4.949 4.350 -0.001 0.000 0.268 90 E C -1.230 175.467 176.600 0.162 0.000 0.879 90 E CA -1.078 55.408 56.400 0.143 0.000 0.762 90 E CB 3.457 33.158 29.700 0.001 0.000 1.199 90 E HN 0.381 nan 8.360 nan 0.000 0.422 91 R N 1.293 121.862 120.500 0.114 0.000 2.584 91 R HA 0.416 4.755 4.340 -0.001 0.000 0.276 91 R C -1.573 174.644 176.300 -0.138 0.000 1.046 91 R CA -0.433 55.635 56.100 -0.054 0.000 0.906 91 R CB 2.072 32.310 30.300 -0.103 0.000 1.215 91 R HN 0.510 nan 8.270 nan 0.000 0.449 92 S N 3.780 119.371 115.700 -0.181 0.000 2.509 92 S HA 0.598 5.068 4.470 -0.001 0.000 0.297 92 S C -0.678 173.762 174.600 -0.267 0.000 1.118 92 S CA -0.625 57.460 58.200 -0.191 0.000 1.074 92 S CB 0.852 63.974 63.200 -0.129 0.000 1.038 92 S HN 0.572 nan 8.310 nan 0.000 0.498 93 M N 4.789 124.227 119.600 -0.270 0.000 2.022 93 M HA 0.340 4.820 4.480 -0.001 0.000 0.298 93 M C -0.696 175.497 176.300 -0.177 0.000 0.909 93 M CA -0.546 54.559 55.300 -0.326 0.000 0.914 93 M CB 1.408 33.732 32.600 -0.460 0.000 1.486 93 M HN 0.483 nan 8.290 nan 0.000 0.415 94 N N 3.023 121.624 118.700 -0.165 0.000 2.485 94 N HA 0.282 5.021 4.740 -0.001 0.000 0.243 94 N C -1.770 173.663 175.510 -0.129 0.000 0.987 94 N CA -0.119 52.878 53.050 -0.089 0.000 0.940 94 N CB 0.594 39.046 38.487 -0.057 0.000 1.122 94 N HN 0.388 nan 8.380 nan 0.000 0.509 95 Y N 0.881 121.180 120.300 -0.001 0.000 2.307 95 Y HA 0.099 4.648 4.550 -0.001 0.000 0.324 95 Y C 1.896 177.779 175.900 -0.029 0.000 1.238 95 Y CA -0.407 57.669 58.100 -0.041 0.000 1.280 95 Y CB 1.055 39.551 38.460 0.060 0.000 1.248 95 Y HN 0.548 nan 8.280 nan 0.000 0.508 96 E N -0.251 120.002 120.200 0.088 0.000 2.265 96 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 96 E C 0.358 177.063 176.600 0.174 0.000 0.996 96 E CA 1.508 57.974 56.400 0.110 0.000 0.832 96 E CB -0.158 29.601 29.700 0.098 0.000 0.756 96 E HN 0.759 nan 8.360 nan 0.000 0.491 97 D N -0.336 120.236 120.400 0.286 0.000 2.328 97 D HA 0.108 4.748 4.640 -0.001 0.000 0.221 97 D C 1.281 177.656 176.300 0.126 0.000 1.072 97 D CA 0.443 54.578 54.000 0.224 0.000 0.850 97 D CB 0.529 41.498 40.800 0.282 0.000 0.922 97 D HN 0.354 nan 8.370 nan 0.000 0.516 98 G N -0.680 108.176 108.800 0.092 0.000 2.194 98 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.236 98 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.236 98 G C 0.678 175.508 174.900 -0.118 0.000 0.987 98 G CA -0.145 44.954 45.100 -0.000 0.000 0.635 98 G HN 0.759 nan 8.290 nan 0.000 0.520 99 G N 0.509 109.182 108.800 -0.212 0.000 2.365 99 G HA2 0.503 4.463 3.960 -0.001 0.000 0.249 99 G HA3 0.503 4.463 3.960 -0.001 0.000 0.249 99 G C -0.017 174.634 174.900 -0.414 0.000 1.288 99 G CA 0.170 44.764 45.100 -0.843 0.000 0.887 99 G HN 0.622 nan 8.290 nan 0.000 0.524 100 I N 1.277 121.586 120.570 -0.436 0.000 2.466 100 I HA 0.289 4.458 4.170 -0.001 0.000 0.289 100 I C -0.499 175.550 176.117 -0.112 0.000 1.026 100 I CA -0.836 60.380 61.300 -0.139 0.000 1.078 100 I CB 1.264 39.187 38.000 -0.128 0.000 1.249 100 I HN 0.264 nan 8.210 nan 0.000 0.429 101 C N 5.053 124.345 119.300 -0.014 0.000 2.345 101 C HA 0.513 4.972 4.460 -0.001 0.000 0.323 101 C C 0.263 175.067 174.990 -0.309 0.000 1.276 101 C CA -0.624 58.282 59.018 -0.187 0.000 1.543 101 C CB 0.788 28.463 27.740 -0.109 0.000 2.211 101 C HN 0.644 nan 8.230 nan 0.000 0.493 102 N N 1.736 120.209 118.700 -0.379 0.000 2.399 102 N HA 0.785 5.525 4.740 -0.001 0.000 0.295 102 N C -0.539 174.747 175.510 -0.374 0.000 1.048 102 N CA -0.000 52.869 53.050 -0.301 0.000 0.886 102 N CB 1.846 40.211 38.487 -0.203 0.000 1.185 102 N HN 0.893 nan 8.380 nan 0.000 0.487 103 A N 0.498 123.188 122.820 -0.215 0.000 2.498 103 A HA 0.813 5.132 4.320 -0.001 0.000 0.298 103 A C -0.522 176.975 177.584 -0.144 0.000 1.075 103 A CA -0.642 51.316 52.037 -0.132 0.000 0.714 103 A CB 1.140 20.177 19.000 0.062 0.000 1.299 103 A HN 0.606 nan 8.150 nan 0.000 0.407 104 T N -0.643 113.719 114.554 -0.321 0.000 2.900 104 T HA 0.721 5.071 4.350 -0.001 0.000 0.295 104 T C -1.088 173.103 174.700 -0.847 0.000 1.044 104 T CA -0.806 60.970 62.100 -0.540 0.000 0.995 104 T CB 1.793 70.474 68.868 -0.312 0.000 1.072 104 T HN 0.643 nan 8.240 nan 0.000 0.473 105 N N 0.988 118.933 118.700 -1.258 0.000 2.371 105 N HA 0.389 5.128 4.740 -0.001 0.000 0.291 105 N C -2.237 172.847 175.510 -0.711 0.000 1.053 105 N CA -0.455 51.967 53.050 -1.047 0.000 0.870 105 N CB 2.279 39.883 38.487 -1.472 0.000 1.503 105 N HN 0.816 nan 8.380 nan 0.000 0.485 106 D N 3.190 123.360 120.400 -0.382 0.000 2.392 106 D HA 0.404 5.044 4.640 -0.001 0.000 0.228 106 D C -0.519 175.698 176.300 -0.139 0.000 1.074 106 D CA -0.245 53.609 54.000 -0.242 0.000 0.838 106 D CB 0.499 41.215 40.800 -0.141 0.000 1.067 106 D HN 0.463 nan 8.370 nan 0.000 0.511 107 I N 3.584 124.046 120.570 -0.179 0.000 2.330 107 I HA 0.308 4.477 4.170 -0.001 0.000 0.289 107 I C 0.698 176.907 176.117 0.153 0.000 1.001 107 I CA -0.487 60.837 61.300 0.039 0.000 1.193 107 I CB 1.574 39.535 38.000 -0.064 0.000 1.345 107 I HN 0.329 nan 8.210 nan 0.000 0.461 108 T N 3.451 118.171 114.554 0.276 0.000 2.883 108 T HA 0.737 5.087 4.350 -0.001 0.000 0.284 108 T C -0.817 174.118 174.700 0.391 0.000 1.041 108 T CA -0.875 61.388 62.100 0.272 0.000 1.007 108 T CB 2.106 71.058 68.868 0.140 0.000 1.220 108 T HN 0.255 nan 8.240 nan 0.000 0.552 109 L N 1.181 122.579 121.223 0.292 0.000 2.362 109 L HA 0.667 5.007 4.340 -0.001 0.000 0.275 109 L C -1.422 175.486 176.870 0.062 0.000 0.998 109 L CA -0.285 54.650 54.840 0.159 0.000 0.820 109 L CB 1.708 43.871 42.059 0.173 0.000 1.270 109 L HN 0.829 nan 8.230 nan 0.000 0.415 110 D N 3.976 124.376 120.400 0.000 0.000 2.440 110 D HA 0.552 5.191 4.640 -0.001 0.000 0.252 110 D C 0.592 176.867 176.300 -0.042 0.000 1.180 110 D CA 0.900 54.896 54.000 -0.006 0.000 0.894 110 D CB 1.211 42.015 40.800 0.006 0.000 1.111 110 D HN 0.838 nan 8.370 nan 0.000 0.544 111 G N 4.606 113.383 108.800 -0.038 0.000 2.565 111 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.295 111 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.295 111 G C 0.418 175.258 174.900 -0.100 0.000 1.165 111 G CA 0.317 45.387 45.100 -0.050 0.000 0.977 111 G HN 0.530 nan 8.290 nan 0.000 0.546 112 D N 0.410 120.745 120.400 -0.108 0.000 2.427 112 D HA 0.340 4.979 4.640 -0.001 0.000 0.224 112 D C 0.014 176.180 176.300 -0.223 0.000 1.157 112 D CA 0.371 54.273 54.000 -0.163 0.000 0.828 112 D CB 0.115 40.862 40.800 -0.087 0.000 0.974 112 D HN 0.510 nan 8.370 nan 0.000 0.498 113 C N 1.142 120.316 119.300 -0.210 0.000 2.345 113 C HA 0.420 4.879 4.460 -0.001 0.000 0.323 113 C C -0.300 174.570 174.990 -0.199 0.000 1.276 113 C CA -0.760 58.160 59.018 -0.164 0.000 1.543 113 C CB -0.826 26.875 27.740 -0.065 0.000 2.211 113 C HN 0.171 nan 8.230 nan 0.000 0.493 114 Y N 5.808 126.119 120.300 0.019 0.000 2.359 114 Y HA 0.486 5.036 4.550 -0.001 0.000 0.330 114 Y C 0.811 176.695 175.900 -0.026 0.000 1.143 114 Y CA -0.304 57.838 58.100 0.071 0.000 1.318 114 Y CB 0.450 39.034 38.460 0.206 0.000 1.234 114 Y HN 0.386 nan 8.280 nan 0.000 0.522 115 I N 4.499 125.215 120.570 0.243 0.000 2.389 115 I HA 0.185 4.354 4.170 -0.001 0.000 0.288 115 I C -0.981 175.334 176.117 0.331 0.000 0.999 115 I CA -1.451 59.934 61.300 0.142 0.000 1.129 115 I CB 0.698 38.766 38.000 0.114 0.000 1.288 115 I HN 0.440 nan 8.210 nan 0.000 0.444 116 Y N 3.506 123.882 120.300 0.126 0.000 2.341 116 Y HA 0.413 4.962 4.550 -0.001 0.000 0.337 116 Y C 0.602 176.523 175.900 0.036 0.000 1.014 116 Y CA -1.634 56.513 58.100 0.077 0.000 1.111 116 Y CB 1.102 39.634 38.460 0.120 0.000 1.194 116 Y HN 0.519 nan 8.280 nan 0.000 0.462 117 E N 4.295 124.573 120.200 0.131 0.000 2.073 117 E HA 0.519 4.869 4.350 -0.001 0.000 0.269 117 E C -1.378 175.199 176.600 -0.039 0.000 0.917 117 E CA -0.257 56.167 56.400 0.041 0.000 0.757 117 E CB 0.508 30.208 29.700 -0.001 0.000 1.111 117 E HN 0.635 nan 8.360 nan 0.000 0.410 118 I N 3.735 124.303 120.570 -0.002 0.000 2.404 118 I HA 0.426 4.595 4.170 -0.001 0.000 0.293 118 I C -0.193 175.891 176.117 -0.055 0.000 0.992 118 I CA -0.927 60.336 61.300 -0.063 0.000 1.149 118 I CB 1.729 39.748 38.000 0.032 0.000 1.315 118 I HN 0.335 nan 8.210 nan 0.000 0.446 119 R N 5.540 125.981 120.500 -0.099 0.000 2.562 119 R HA 0.606 4.945 4.340 -0.001 0.000 0.298 119 R C -1.952 174.346 176.300 -0.002 0.000 0.961 119 R CA -0.488 55.572 56.100 -0.067 0.000 0.881 119 R CB 1.204 31.444 30.300 -0.099 0.000 1.159 119 R HN 0.474 nan 8.270 nan 0.000 0.450 120 F N 3.400 123.268 119.950 -0.136 0.000 2.562 120 F HA 0.488 5.015 4.527 -0.001 0.000 0.319 120 F C -1.487 174.287 175.800 -0.044 0.000 1.154 120 F CA -0.578 57.379 58.000 -0.071 0.000 0.931 120 F CB 1.927 40.922 39.000 -0.009 0.000 1.198 120 F HN 0.529 nan 8.300 nan 0.000 0.444 121 D N 4.582 124.754 120.400 -0.380 0.000 2.686 121 D HA 0.390 5.029 4.640 -0.001 0.000 0.249 121 D C -0.684 175.466 176.300 -0.250 0.000 1.260 121 D CA -0.390 53.507 54.000 -0.171 0.000 0.910 121 D CB 2.145 42.879 40.800 -0.111 0.000 1.323 121 D HN 0.772 nan 8.370 nan 0.000 0.561 122 G N 0.542 109.326 108.800 -0.027 0.000 2.461 122 G HA2 0.629 4.589 3.960 -0.001 0.000 0.323 122 G HA3 0.629 4.589 3.960 -0.001 0.000 0.323 122 G C -0.183 174.772 174.900 0.092 0.000 1.229 122 G CA -0.591 44.558 45.100 0.080 0.000 0.941 122 G HN 0.320 nan 8.290 nan 0.000 0.477 123 V N -0.310 119.573 119.914 -0.052 0.000 3.102 123 V HA 0.700 4.820 4.120 -0.001 0.000 0.312 123 V C 0.271 176.228 176.094 -0.229 0.000 1.135 123 V CA -1.205 61.054 62.300 -0.069 0.000 1.022 123 V CB 1.864 33.650 31.823 -0.062 0.000 1.056 123 V HN 0.735 nan 8.190 nan 0.000 0.436 124 N N -0.503 118.129 118.700 -0.113 0.000 2.741 124 N HA -0.183 4.556 4.740 -0.001 0.000 0.250 124 N C -0.726 174.679 175.510 -0.174 0.000 1.115 124 N CA 1.057 54.031 53.050 -0.126 0.000 0.724 124 N CB -1.495 36.911 38.487 -0.135 0.000 1.090 124 N HN 0.748 nan 8.380 nan 0.000 0.558 125 F N 1.331 121.278 119.950 -0.005 0.000 2.472 125 F HA 0.271 4.798 4.527 -0.001 0.000 0.364 125 F C -1.335 174.456 175.800 -0.015 0.000 1.090 125 F CA -1.726 56.264 58.000 -0.018 0.000 1.188 125 F CB 0.317 39.282 39.000 -0.059 0.000 1.105 125 F HN -0.127 nan 8.300 nan 0.000 0.536 126 P HA 0.062 nan 4.420 nan 0.000 0.268 126 P C 0.166 177.505 177.300 0.065 0.000 1.205 126 P CA 0.070 63.221 63.100 0.084 0.000 0.771 126 P CB 0.946 32.683 31.700 0.060 0.000 0.858 127 A N 3.779 126.623 122.820 0.041 0.000 1.978 127 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 127 A C 1.546 179.126 177.584 -0.006 0.000 1.170 127 A CA 1.934 53.982 52.037 0.018 0.000 0.636 127 A CB -1.086 17.924 19.000 0.016 0.000 0.810 127 A HN 0.705 nan 8.150 nan 0.000 0.448 128 N N 0.093 118.789 118.700 -0.008 0.000 2.336 128 N HA 0.169 4.909 4.740 -0.001 0.000 0.189 128 N C 0.720 176.200 175.510 -0.050 0.000 1.113 128 N CA 0.599 53.633 53.050 -0.026 0.000 0.858 128 N CB -0.739 37.738 38.487 -0.017 0.000 0.970 128 N HN 0.276 nan 8.380 nan 0.000 0.471 129 G N 1.153 109.922 108.800 -0.052 0.000 2.599 129 G HA2 0.266 4.226 3.960 -0.001 0.000 0.264 129 G HA3 0.266 4.226 3.960 -0.001 0.000 0.264 129 G C -1.389 173.392 174.900 -0.198 0.000 1.200 129 G CA -1.124 43.909 45.100 -0.111 0.000 0.896 129 G HN 0.016 nan 8.290 nan 0.000 0.536 130 P HA -0.073 nan 4.420 nan 0.000 0.222 130 P C 1.806 178.907 177.300 -0.331 0.000 1.147 130 P CA 0.455 63.333 63.100 -0.370 0.000 0.790 130 P CB 0.210 31.570 31.700 -0.568 0.000 0.780 131 V N 0.033 119.731 119.914 -0.358 0.000 2.302 131 V HA -0.167 3.953 4.120 -0.001 0.000 0.243 131 V C 2.614 178.549 176.094 -0.265 0.000 1.036 131 V CA 1.675 63.753 62.300 -0.369 0.000 1.020 131 V CB -1.046 30.364 31.823 -0.687 0.000 0.657 131 V HN 0.011 nan 8.190 nan 0.000 0.453 132 M N -0.472 119.008 119.600 -0.200 0.000 2.394 132 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 132 M C 1.923 178.159 176.300 -0.107 0.000 1.073 132 M CA 1.320 56.551 55.300 -0.114 0.000 1.111 132 M CB -1.082 31.488 32.600 -0.050 0.000 1.401 132 M HN 0.416 nan 8.290 nan 0.000 0.448 133 Q N 0.287 120.013 119.800 -0.123 0.000 2.360 133 Q HA 0.074 4.414 4.340 -0.001 0.000 0.202 133 Q C -0.268 175.658 176.000 -0.123 0.000 0.915 133 Q CA -0.139 55.599 55.803 -0.108 0.000 0.943 133 Q CB 0.302 28.981 28.738 -0.098 0.000 1.064 133 Q HN 0.396 nan 8.270 nan 0.000 0.511 134 K N 0.626 120.932 120.400 -0.157 0.000 3.257 134 K HA -0.218 4.102 4.320 -0.001 0.000 0.270 134 K C -0.044 176.468 176.600 -0.146 0.000 0.984 134 K CA 0.389 56.573 56.287 -0.172 0.000 0.739 134 K CB -0.906 31.493 32.500 -0.167 0.000 1.351 134 K HN 0.250 nan 8.250 nan 0.000 0.463 135 R N 0.363 120.768 120.500 -0.158 0.000 2.507 135 R HA 0.014 4.354 4.340 -0.001 0.000 0.298 135 R C 0.572 176.788 176.300 -0.139 0.000 0.999 135 R CA 0.404 56.424 56.100 -0.134 0.000 1.082 135 R CB 0.579 30.799 30.300 -0.134 0.000 1.246 135 R HN 0.411 nan 8.270 nan 0.000 0.553 136 T N -3.194 111.265 114.554 -0.158 0.000 2.909 136 T HA 0.306 4.656 4.350 -0.001 0.000 0.286 136 T C 1.148 175.775 174.700 -0.122 0.000 1.002 136 T CA -0.756 61.251 62.100 -0.156 0.000 1.074 136 T CB 2.106 70.855 68.868 -0.199 0.000 0.984 136 T HN -0.213 nan 8.240 nan 0.000 0.495 137 V N 1.713 121.564 119.914 -0.105 0.000 2.721 137 V HA 0.353 4.473 4.120 -0.001 0.000 0.236 137 V C 0.612 176.689 176.094 -0.028 0.000 1.116 137 V CA 1.004 63.275 62.300 -0.049 0.000 1.148 137 V CB -0.488 31.315 31.823 -0.034 0.000 0.886 137 V HN 1.154 nan 8.190 nan 0.000 0.490 138 K N -1.603 118.768 120.400 -0.048 0.000 2.642 138 K HA 0.246 4.565 4.320 -0.001 0.000 0.290 138 K C -2.096 174.504 176.600 0.000 0.000 1.006 138 K CA -0.847 55.446 56.287 0.010 0.000 0.869 138 K CB 0.699 33.273 32.500 0.125 0.000 1.499 138 K HN 0.031 nan 8.250 nan 0.000 0.403 139 W N 1.994 123.395 121.300 0.169 0.000 2.238 139 W HA 0.202 4.862 4.660 -0.001 0.000 0.321 139 W C 0.433 177.065 176.519 0.188 0.000 1.293 139 W CA -0.209 57.234 57.345 0.165 0.000 1.204 139 W CB 0.733 30.277 29.460 0.139 0.000 1.167 139 W HN 0.313 nan 8.180 nan 0.000 0.553 140 E N 3.243 123.702 120.200 0.431 0.000 2.390 140 E HA 0.140 4.490 4.350 -0.001 0.000 0.261 140 E C -1.948 174.805 176.600 0.255 0.000 1.076 140 E CA -1.699 54.875 56.400 0.290 0.000 0.905 140 E CB -0.182 29.637 29.700 0.199 0.000 0.984 140 E HN 0.014 nan 8.360 nan 0.000 0.427 141 P HA -0.037 nan 4.420 nan 0.000 0.268 141 P C -0.516 176.825 177.300 0.068 0.000 1.208 141 P CA 0.288 63.444 63.100 0.094 0.000 0.777 141 P CB 0.568 32.183 31.700 -0.141 0.000 0.875 142 S N -0.019 115.729 115.700 0.080 0.000 2.661 142 S HA 0.729 5.199 4.470 -0.001 0.000 0.285 142 S C -1.010 173.638 174.600 0.080 0.000 1.138 142 S CA -0.639 57.582 58.200 0.035 0.000 0.855 142 S CB 1.344 64.509 63.200 -0.059 0.000 1.136 142 S HN 0.236 nan 8.310 nan 0.000 0.484 143 T N 1.404 115.995 114.554 0.062 0.000 2.847 143 T HA 0.448 4.797 4.350 -0.001 0.000 0.291 143 T C -0.849 173.918 174.700 0.112 0.000 0.998 143 T CA -0.447 61.718 62.100 0.108 0.000 0.967 143 T CB 1.185 70.107 68.868 0.090 0.000 0.954 143 T HN 0.721 nan 8.240 nan 0.000 0.441 144 E N 2.477 122.767 120.200 0.150 0.000 2.283 144 E HA 0.334 4.683 4.350 -0.001 0.000 0.278 144 E C -0.781 175.844 176.600 0.041 0.000 1.027 144 E CA -0.754 55.702 56.400 0.093 0.000 0.843 144 E CB 0.573 30.367 29.700 0.157 0.000 1.062 144 E HN 0.202 nan 8.360 nan 0.000 0.401 145 K N 3.588 123.988 120.400 -0.001 0.000 2.293 145 K HA 0.349 4.669 4.320 -0.001 0.000 0.267 145 K C -1.225 175.203 176.600 -0.286 0.000 1.010 145 K CA -0.361 55.826 56.287 -0.166 0.000 0.875 145 K CB 1.011 33.530 32.500 0.032 0.000 1.106 145 K HN 0.319 nan 8.250 nan 0.000 0.450 146 L N 4.749 125.570 121.223 -0.670 0.000 2.322 146 L HA 0.585 4.924 4.340 -0.001 0.000 0.281 146 L C -0.927 175.585 176.870 -0.598 0.000 1.014 146 L CA -0.762 53.713 54.840 -0.607 0.000 0.815 146 L CB 0.649 42.242 42.059 -0.776 0.000 1.247 146 L HN 0.582 nan 8.230 nan 0.000 0.421 147 Y N 0.339 120.395 120.300 -0.406 0.000 2.552 147 Y HA 0.740 5.289 4.550 -0.001 0.000 0.337 147 Y C -0.963 174.866 175.900 -0.118 0.000 1.094 147 Y CA -1.594 56.379 58.100 -0.211 0.000 1.028 147 Y CB 0.809 39.253 38.460 -0.026 0.000 1.321 147 Y HN 0.160 nan 8.280 nan 0.000 0.456 148 V N 3.895 123.813 119.914 0.007 0.000 2.686 148 V HA 0.481 4.600 4.120 -0.001 0.000 0.295 148 V C -0.045 176.063 176.094 0.023 0.000 1.055 148 V CA -0.178 62.084 62.300 -0.062 0.000 1.050 148 V CB 1.181 32.989 31.823 -0.025 0.000 0.984 148 V HN 0.852 nan 8.190 nan 0.000 0.482 149 R N 2.779 123.253 120.500 -0.043 0.000 2.535 149 R HA 0.305 4.645 4.340 -0.001 0.000 0.274 149 R C -1.012 175.280 176.300 -0.013 0.000 1.090 149 R CA -0.511 55.596 56.100 0.013 0.000 0.930 149 R CB 1.265 31.593 30.300 0.048 0.000 1.223 149 R HN 0.788 nan 8.270 nan 0.000 0.441 150 D N 3.019 123.423 120.400 0.006 0.000 2.751 150 D HA -0.186 4.453 4.640 -0.001 0.000 0.233 150 D C 0.711 177.011 176.300 0.001 0.000 1.149 150 D CA 2.020 56.022 54.000 0.003 0.000 0.682 150 D CB -1.081 39.719 40.800 0.000 0.000 1.068 150 D HN 1.077 nan 8.370 nan 0.000 0.429 151 G N -2.116 106.685 108.800 0.001 0.000 2.184 151 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.264 151 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.264 151 G C 0.509 175.420 174.900 0.019 0.000 0.975 151 G CA 1.343 46.450 45.100 0.012 0.000 0.642 151 G HN 1.283 nan 8.290 nan 0.000 0.536 152 V N -2.940 116.960 119.914 -0.025 0.000 3.181 152 V HA 0.940 5.060 4.120 -0.001 0.000 0.314 152 V C 0.062 176.011 176.094 -0.243 0.000 1.173 152 V CA -1.347 60.915 62.300 -0.064 0.000 1.052 152 V CB 2.000 33.817 31.823 -0.009 0.000 1.123 152 V HN 0.796 nan 8.190 nan 0.000 0.454 153 L N 1.848 122.822 121.223 -0.416 0.000 2.322 153 L HA 0.692 5.031 4.340 -0.001 0.000 0.281 153 L C -0.291 176.428 176.870 -0.252 0.000 1.014 153 L CA -0.236 54.312 54.840 -0.487 0.000 0.815 153 L CB 1.289 42.774 42.059 -0.956 0.000 1.247 153 L HN 0.744 nan 8.230 nan 0.000 0.421 154 K N 3.554 123.694 120.400 -0.434 0.000 2.156 154 K HA 0.821 5.140 4.320 -0.001 0.000 0.254 154 K C -0.407 175.930 176.600 -0.438 0.000 0.950 154 K CA -0.640 55.329 56.287 -0.530 0.000 0.849 154 K CB 1.944 33.864 32.500 -0.968 0.000 1.100 154 K HN 0.795 nan 8.250 nan 0.000 0.434 155 G N 1.973 110.659 108.800 -0.191 0.000 2.739 155 G HA2 0.425 4.384 3.960 -0.001 0.000 0.291 155 G HA3 0.425 4.384 3.960 -0.001 0.000 0.291 155 G C -1.343 173.547 174.900 -0.017 0.000 1.478 155 G CA -0.464 44.625 45.100 -0.019 0.000 1.062 155 G HN 0.338 nan 8.290 nan 0.000 0.532 156 D N 0.398 120.831 120.400 0.056 0.000 2.350 156 D HA 0.629 5.268 4.640 -0.001 0.000 0.245 156 D C -0.775 175.552 176.300 0.046 0.000 1.036 156 D CA -0.394 53.653 54.000 0.079 0.000 0.848 156 D CB 2.831 43.724 40.800 0.155 0.000 1.307 156 D HN 0.381 nan 8.370 nan 0.000 0.469 157 V N 1.823 121.743 119.914 0.010 0.000 2.851 157 V HA 0.342 4.461 4.120 -0.001 0.000 0.307 157 V C -1.524 174.482 176.094 -0.147 0.000 1.129 157 V CA -0.766 61.483 62.300 -0.085 0.000 0.932 157 V CB 2.192 33.901 31.823 -0.189 0.000 1.024 157 V HN 0.382 nan 8.190 nan 0.000 0.426 158 N N 6.860 125.491 118.700 -0.116 0.000 2.401 158 N HA 0.440 5.179 4.740 -0.001 0.000 0.255 158 N C -0.548 174.850 175.510 -0.187 0.000 1.110 158 N CA -0.083 52.897 53.050 -0.118 0.000 0.949 158 N CB 0.985 39.439 38.487 -0.054 0.000 1.110 158 N HN 0.598 nan 8.380 nan 0.000 0.490 159 M N 1.214 120.665 119.600 -0.248 0.000 2.578 159 M HA 0.614 5.094 4.480 -0.001 0.000 0.321 159 M C -0.283 176.076 176.300 0.098 0.000 1.182 159 M CA -0.974 54.193 55.300 -0.221 0.000 0.965 159 M CB 1.741 33.895 32.600 -0.742 0.000 1.694 159 M HN 0.394 nan 8.290 nan 0.000 0.461 160 A N 3.173 126.165 122.820 0.287 0.000 2.408 160 A HA 0.768 5.087 4.320 -0.001 0.000 0.295 160 A C -1.347 176.470 177.584 0.388 0.000 1.040 160 A CA -0.640 51.579 52.037 0.304 0.000 0.707 160 A CB 1.231 20.330 19.000 0.164 0.000 1.235 160 A HN 0.828 nan 8.150 nan 0.000 0.418 161 L N 2.769 124.107 121.223 0.193 0.000 2.264 161 L HA 0.394 4.734 4.340 -0.001 0.000 0.289 161 L C 0.907 177.812 176.870 0.058 0.000 1.044 161 L CA -0.455 54.359 54.840 -0.045 0.000 0.807 161 L CB 1.744 43.647 42.059 -0.260 0.000 1.192 161 L HN 0.866 nan 8.230 nan 0.000 0.425 162 S N 4.380 120.062 115.700 -0.030 0.000 2.564 162 S HA 0.512 4.982 4.470 -0.001 0.000 0.278 162 S C -0.328 174.156 174.600 -0.195 0.000 1.333 162 S CA -0.727 57.289 58.200 -0.307 0.000 1.048 162 S CB 0.741 63.808 63.200 -0.221 0.000 0.900 162 S HN 0.435 nan 8.310 nan 0.000 0.505 163 L N 1.704 122.797 121.223 -0.216 0.000 2.334 163 L HA 0.455 4.795 4.340 -0.001 0.000 0.272 163 L C 0.635 177.439 176.870 -0.109 0.000 1.020 163 L CA -0.890 53.871 54.840 -0.132 0.000 0.812 163 L CB 1.123 43.120 42.059 -0.103 0.000 1.264 163 L HN 0.713 nan 8.230 nan 0.000 0.439 164 E N 1.236 121.384 120.200 -0.086 0.000 2.417 164 E HA 0.121 4.470 4.350 -0.001 0.000 0.261 164 E C 0.751 177.318 176.600 -0.054 0.000 1.000 164 E CA 0.792 57.155 56.400 -0.061 0.000 0.919 164 E CB 0.424 30.092 29.700 -0.053 0.000 0.955 164 E HN 0.876 nan 8.360 nan 0.000 0.455 165 G N 2.620 111.395 108.800 -0.042 0.000 2.176 165 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.252 165 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.252 165 G C 0.495 175.375 174.900 -0.033 0.000 1.024 165 G CA 0.214 45.294 45.100 -0.032 0.000 0.755 165 G HN 1.159 nan 8.290 nan 0.000 0.507 166 G N -2.224 106.546 108.800 -0.050 0.000 2.663 166 G HA2 0.562 4.522 3.960 -0.001 0.000 0.686 166 G HA3 0.562 4.522 3.960 -0.001 0.000 0.686 166 G C 1.103 175.966 174.900 -0.060 0.000 1.246 166 G CA 0.894 45.966 45.100 -0.048 0.000 0.795 166 G HN 2.679 nan 8.290 nan 0.000 0.627 167 G N -0.114 108.656 108.800 -0.051 0.000 2.756 167 G HA2 0.399 4.359 3.960 -0.001 0.000 0.678 167 G HA3 0.399 4.359 3.960 -0.001 0.000 0.678 167 G C -0.560 174.257 174.900 -0.138 0.000 1.349 167 G CA 0.623 45.728 45.100 0.008 0.000 0.847 167 G HN 2.071 nan 8.290 nan 0.000 0.548 168 H N -1.627 117.493 119.070 0.083 0.000 2.797 168 H HA 0.682 5.237 4.556 -0.001 0.000 0.372 168 H C -1.040 174.405 175.328 0.195 0.000 1.168 168 H CA -0.415 55.702 56.048 0.115 0.000 1.163 168 H CB 1.931 31.749 29.762 0.094 0.000 1.778 168 H HN 0.775 nan 8.280 nan 0.000 0.551 169 Y N 1.712 122.117 120.300 0.175 0.000 2.332 169 Y HA 0.418 4.967 4.550 -0.001 0.000 0.326 169 Y C -1.013 175.023 175.900 0.226 0.000 0.978 169 Y CA -0.952 57.245 58.100 0.162 0.000 1.205 169 Y CB 0.665 39.188 38.460 0.105 0.000 1.131 169 Y HN 0.476 nan 8.280 nan 0.000 0.462 170 R N 4.180 124.664 120.500 -0.027 0.000 2.457 170 R HA 0.572 4.912 4.340 -0.001 0.000 0.284 170 R C -1.153 175.045 176.300 -0.171 0.000 1.024 170 R CA -0.381 55.694 56.100 -0.042 0.000 1.025 170 R CB 1.407 31.714 30.300 0.013 0.000 1.063 170 R HN 0.795 nan 8.270 nan 0.000 0.493 171 C N 2.050 121.286 119.300 -0.107 0.000 2.686 171 C HA 0.371 4.830 4.460 -0.001 0.000 0.318 171 C C -1.459 173.478 174.990 -0.090 0.000 1.160 171 C CA -0.696 58.186 59.018 -0.226 0.000 1.396 171 C CB 1.480 28.988 27.740 -0.386 0.000 1.924 171 C HN 0.701 nan 8.230 nan 0.000 0.471 172 D N 4.269 124.637 120.400 -0.053 0.000 2.329 172 D HA 0.428 5.068 4.640 -0.001 0.000 0.232 172 D C -0.646 175.747 176.300 0.155 0.000 1.088 172 D CA 0.066 54.080 54.000 0.023 0.000 0.835 172 D CB 0.750 41.546 40.800 -0.007 0.000 1.078 172 D HN 0.316 nan 8.370 nan 0.000 0.495 173 F N 1.715 121.557 119.950 -0.181 0.000 2.408 173 F HA 0.354 4.880 4.527 -0.001 0.000 0.344 173 F C 0.872 176.583 175.800 -0.148 0.000 1.112 173 F CA -0.667 57.215 58.000 -0.196 0.000 1.096 173 F CB 1.093 39.942 39.000 -0.250 0.000 1.129 173 F HN -0.094 nan 8.300 nan 0.000 0.486 174 K N 2.448 122.826 120.400 -0.036 0.000 2.579 174 K HA 0.478 4.798 4.320 -0.001 0.000 0.250 174 K C -0.994 175.510 176.600 -0.161 0.000 0.952 174 K CA -0.563 55.684 56.287 -0.066 0.000 0.857 174 K CB 1.944 34.417 32.500 -0.046 0.000 1.123 174 K HN 0.509 nan 8.250 nan 0.000 0.433 175 T N 1.289 115.706 114.554 -0.228 0.000 2.856 175 T HA 0.367 4.716 4.350 -0.001 0.000 0.283 175 T C -0.338 174.093 174.700 -0.448 0.000 1.008 175 T CA -0.582 61.273 62.100 -0.408 0.000 0.997 175 T CB 1.648 70.098 68.868 -0.697 0.000 0.992 175 T HN 0.297 nan 8.240 nan 0.000 0.454 176 T N 3.126 117.457 114.554 -0.373 0.000 2.786 176 T HA 0.486 4.836 4.350 -0.001 0.000 0.283 176 T C -1.081 173.494 174.700 -0.209 0.000 0.992 176 T CA -0.492 61.450 62.100 -0.263 0.000 0.954 176 T CB 0.228 69.028 68.868 -0.114 0.000 0.934 176 T HN 0.406 nan 8.240 nan 0.000 0.440 177 Y N 2.004 122.351 120.300 0.079 0.000 2.341 177 Y HA 0.516 5.065 4.550 -0.001 0.000 0.337 177 Y C 0.696 176.726 175.900 0.216 0.000 1.014 177 Y CA -0.975 57.282 58.100 0.262 0.000 1.111 177 Y CB 1.272 39.877 38.460 0.241 0.000 1.194 177 Y HN 0.345 nan 8.280 nan 0.000 0.462 178 K N 2.594 123.296 120.400 0.503 0.000 2.616 178 K HA 0.657 4.976 4.320 -0.001 0.000 0.241 178 K C -0.713 176.082 176.600 0.325 0.000 0.961 178 K CA -0.681 55.814 56.287 0.347 0.000 0.942 178 K CB 1.683 34.295 32.500 0.187 0.000 1.153 178 K HN 0.773 nan 8.250 nan 0.000 0.452 179 A N 2.458 125.410 122.820 0.221 0.000 2.483 179 A HA 0.070 4.390 4.320 -0.001 0.000 0.238 179 A C 0.463 178.028 177.584 -0.032 0.000 1.070 179 A CA 0.081 52.077 52.037 -0.068 0.000 0.770 179 A CB 0.239 18.950 19.000 -0.481 0.000 1.008 179 A HN 0.784 nan 8.150 nan 0.000 0.497 180 K N 0.392 120.751 120.400 -0.069 0.000 2.458 180 K HA 0.048 4.368 4.320 -0.001 0.000 0.194 180 K C 0.248 176.806 176.600 -0.070 0.000 1.024 180 K CA 0.703 56.956 56.287 -0.058 0.000 1.108 180 K CB -0.118 32.342 32.500 -0.068 0.000 0.846 180 K HN 0.779 nan 8.250 nan 0.000 0.518 181 K N -2.059 118.283 120.400 -0.098 0.000 2.533 181 K HA 0.298 4.618 4.320 -0.001 0.000 0.284 181 K C -0.856 175.682 176.600 -0.104 0.000 1.025 181 K CA -0.992 55.243 56.287 -0.087 0.000 0.900 181 K CB 1.249 33.698 32.500 -0.085 0.000 1.519 181 K HN -0.308 nan 8.250 nan 0.000 0.432 182 V N 2.124 121.991 119.914 -0.078 0.000 2.479 182 V HA 0.214 4.333 4.120 -0.001 0.000 0.281 182 V C 0.193 176.222 176.094 -0.108 0.000 1.031 182 V CA -0.209 62.046 62.300 -0.074 0.000 1.038 182 V CB 0.263 32.059 31.823 -0.045 0.000 0.981 182 V HN 0.563 nan 8.190 nan 0.000 0.478 183 V N 2.636 122.464 119.914 -0.142 0.000 3.074 183 V HA 0.610 4.729 4.120 -0.001 0.000 0.314 183 V C -0.378 175.652 176.094 -0.106 0.000 1.117 183 V CA -1.215 60.978 62.300 -0.179 0.000 1.014 183 V CB 1.853 33.455 31.823 -0.369 0.000 1.057 183 V HN 0.737 nan 8.190 nan 0.000 0.438 184 Q N 1.443 121.187 119.800 -0.093 0.000 2.364 184 Q HA 0.477 4.816 4.340 -0.001 0.000 0.267 184 Q C -0.940 175.057 176.000 -0.005 0.000 0.999 184 Q CA 0.064 55.840 55.803 -0.045 0.000 0.886 184 Q CB 1.052 29.760 28.738 -0.050 0.000 1.243 184 Q HN 0.617 nan 8.270 nan 0.000 0.415 185 L N 4.899 126.136 121.223 0.024 0.000 2.289 185 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 185 L C -1.942 174.935 176.870 0.012 0.000 1.049 185 L CA -2.123 52.747 54.840 0.050 0.000 0.804 185 L CB 0.862 42.943 42.059 0.036 0.000 1.195 185 L HN 0.480 nan 8.230 nan 0.000 0.428 186 P HA 0.259 nan 4.420 nan 0.000 0.279 186 P C -0.578 176.754 177.300 0.053 0.000 1.252 186 P CA -0.321 62.777 63.100 -0.003 0.000 0.811 186 P CB 0.666 32.347 31.700 -0.031 0.000 1.035 187 D N 0.074 120.515 120.400 0.069 0.000 2.398 187 D HA 0.120 4.760 4.640 -0.001 0.000 0.247 187 D C -0.375 176.042 176.300 0.195 0.000 1.227 187 D CA -0.440 53.629 54.000 0.115 0.000 0.980 187 D CB -0.097 40.759 40.800 0.093 0.000 1.106 187 D HN 0.501 nan 8.370 nan 0.000 0.493 188 Y N 1.827 122.148 120.300 0.035 0.000 2.805 188 Y HA 0.299 4.848 4.550 -0.001 0.000 0.331 188 Y C 1.060 176.877 175.900 -0.138 0.000 1.241 188 Y CA 1.134 59.196 58.100 -0.064 0.000 1.546 188 Y CB -0.050 38.342 38.460 -0.114 0.000 1.248 188 Y HN 0.679 nan 8.280 nan 0.000 0.559 189 H N 3.700 122.366 119.070 -0.673 0.000 2.933 189 H HA 0.483 5.039 4.556 -0.001 0.000 0.310 189 H C -1.978 172.726 175.328 -1.039 0.000 1.351 189 H CA -1.307 54.316 56.048 -0.710 0.000 1.137 189 H CB 0.815 30.419 29.762 -0.264 0.000 1.853 189 H HN 0.482 nan 8.280 nan 0.000 0.539 190 F N -0.360 119.385 119.950 -0.342 0.000 2.577 190 F HA 0.572 5.098 4.527 -0.001 0.000 0.318 190 F C -0.380 175.150 175.800 -0.451 0.000 1.065 190 F CA -1.088 56.615 58.000 -0.495 0.000 0.929 190 F CB 2.476 41.055 39.000 -0.701 0.000 1.237 190 F HN 0.257 nan 8.300 nan 0.000 0.468 191 V N 1.686 121.519 119.914 -0.134 0.000 2.443 191 V HA 0.295 4.415 4.120 -0.001 0.000 0.293 191 V C -1.013 174.979 176.094 -0.170 0.000 1.021 191 V CA -0.889 61.282 62.300 -0.215 0.000 0.848 191 V CB 1.603 33.239 31.823 -0.311 0.000 0.998 191 V HN 0.598 nan 8.190 nan 0.000 0.424 192 D N 3.626 123.969 120.400 -0.095 0.000 2.351 192 D HA 0.349 4.988 4.640 -0.001 0.000 0.251 192 D C -0.147 176.005 176.300 -0.247 0.000 1.137 192 D CA 0.223 54.192 54.000 -0.052 0.000 0.879 192 D CB 0.576 41.385 40.800 0.016 0.000 1.181 192 D HN 0.500 nan 8.370 nan 0.000 0.448 193 H N 1.198 120.273 119.070 0.009 0.000 2.622 193 H HA 0.345 4.901 4.556 -0.001 0.000 0.363 193 H C -0.740 174.675 175.328 0.146 0.000 1.151 193 H CA -0.484 55.583 56.048 0.031 0.000 1.184 193 H CB 1.982 31.737 29.762 -0.012 0.000 1.643 193 H HN 0.389 nan 8.280 nan 0.000 0.531 194 H N 1.913 121.095 119.070 0.188 0.000 3.108 194 H HA 0.326 4.882 4.556 -0.001 0.000 0.329 194 H C -1.445 174.009 175.328 0.210 0.000 0.978 194 H CA -0.456 55.705 56.048 0.188 0.000 1.413 194 H CB 0.477 30.348 29.762 0.182 0.000 1.670 194 H HN 0.571 nan 8.280 nan 0.000 0.512 195 I N 3.854 124.496 120.570 0.119 0.000 2.412 195 I HA 0.405 4.574 4.170 -0.001 0.000 0.296 195 I C -0.880 175.246 176.117 0.015 0.000 0.987 195 I CA -0.329 61.021 61.300 0.084 0.000 1.180 195 I CB 0.864 38.965 38.000 0.169 0.000 1.340 195 I HN 0.649 nan 8.210 nan 0.000 0.455 196 E N 7.119 127.340 120.200 0.035 0.000 2.290 196 E HA 0.387 4.736 4.350 -0.001 0.000 0.274 196 E C -1.223 175.456 176.600 0.132 0.000 0.889 196 E CA -0.634 55.787 56.400 0.035 0.000 0.760 196 E CB 2.548 32.181 29.700 -0.112 0.000 1.206 196 E HN 0.507 nan 8.360 nan 0.000 0.419 197 I N 4.093 124.759 120.570 0.160 0.000 2.363 197 I HA 0.038 4.208 4.170 -0.001 0.000 0.292 197 I C 1.301 177.480 176.117 0.103 0.000 1.075 197 I CA -0.082 61.316 61.300 0.165 0.000 1.333 197 I CB 0.419 38.536 38.000 0.194 0.000 1.415 197 I HN 0.336 nan 8.210 nan 0.000 0.502 198 K N 3.725 124.158 120.400 0.055 0.000 2.211 198 K HA 0.092 4.412 4.320 -0.001 0.000 0.201 198 K C 0.528 177.112 176.600 -0.026 0.000 1.052 198 K CA 0.532 56.791 56.287 -0.047 0.000 0.973 198 K CB 0.191 32.554 32.500 -0.228 0.000 0.766 198 K HN 0.737 nan 8.250 nan 0.000 0.466 199 S N 0.084 115.787 115.700 0.005 0.000 2.547 199 S HA 0.543 5.013 4.470 -0.001 0.000 0.270 199 S C -1.112 173.460 174.600 -0.047 0.000 1.150 199 S CA -1.002 57.155 58.200 -0.071 0.000 0.850 199 S CB 1.536 64.680 63.200 -0.093 0.000 1.118 199 S HN 0.443 nan 8.310 nan 0.000 0.461 200 H N -1.249 117.689 119.070 -0.220 0.000 3.064 200 H HA 0.713 5.269 4.556 -0.001 0.000 0.352 200 H C -1.463 173.656 175.328 -0.349 0.000 1.260 200 H CA -0.832 55.007 56.048 -0.348 0.000 1.160 200 H CB 0.446 29.834 29.762 -0.623 0.000 1.879 200 H HN 0.628 nan 8.280 nan 0.000 0.544 201 D N 0.615 120.875 120.400 -0.233 0.000 2.423 201 D HA 0.106 4.746 4.640 -0.001 0.000 0.255 201 D C 1.198 177.392 176.300 -0.177 0.000 1.174 201 D CA -0.854 53.022 54.000 -0.207 0.000 1.008 201 D CB 1.147 41.872 40.800 -0.126 0.000 1.101 201 D HN 0.726 nan 8.370 nan 0.000 0.516 202 K N -0.529 119.796 120.400 -0.126 0.000 2.052 202 K HA -0.247 4.072 4.320 -0.001 0.000 0.215 202 K C 0.584 177.168 176.600 -0.026 0.000 1.053 202 K CA 2.252 58.496 56.287 -0.073 0.000 0.934 202 K CB -0.210 32.263 32.500 -0.046 0.000 0.717 202 K HN 0.632 nan 8.250 nan 0.000 0.450 203 D N -1.950 118.448 120.400 -0.003 0.000 2.388 203 D HA -0.034 4.606 4.640 -0.001 0.000 0.221 203 D C -0.514 175.890 176.300 0.173 0.000 1.133 203 D CA -0.393 53.657 54.000 0.084 0.000 0.831 203 D CB -0.332 40.489 40.800 0.036 0.000 0.962 203 D HN 0.355 nan 8.370 nan 0.000 0.502 204 Y N -0.274 119.981 120.300 -0.074 0.000 4.409 204 Y HA -0.321 4.228 4.550 -0.001 0.000 0.228 204 Y C 1.746 177.563 175.900 -0.138 0.000 1.108 204 Y CA 0.581 58.564 58.100 -0.196 0.000 1.955 204 Y CB -2.630 35.636 38.460 -0.324 0.000 1.615 204 Y HN 0.038 nan 8.280 nan 0.000 0.665 205 S N -0.484 115.234 115.700 0.030 0.000 2.399 205 S HA -0.080 4.390 4.470 -0.001 0.000 0.231 205 S C 0.764 175.371 174.600 0.011 0.000 1.022 205 S CA 1.143 59.367 58.200 0.040 0.000 0.983 205 S CB -0.030 63.183 63.200 0.022 0.000 0.803 205 S HN 0.463 nan 8.310 nan 0.000 0.480 206 N N 0.885 119.558 118.700 -0.045 0.000 2.354 206 N HA 0.481 5.220 4.740 -0.001 0.000 0.287 206 N C -1.547 173.896 175.510 -0.111 0.000 1.016 206 N CA -0.113 52.901 53.050 -0.061 0.000 0.871 206 N CB 2.421 40.875 38.487 -0.055 0.000 1.299 206 N HN -0.089 nan 8.380 nan 0.000 0.482 207 V N 2.219 122.066 119.914 -0.112 0.000 2.686 207 V HA 0.318 4.438 4.120 -0.001 0.000 0.306 207 V C -0.169 175.902 176.094 -0.039 0.000 1.065 207 V CA -0.988 61.237 62.300 -0.126 0.000 0.894 207 V CB 2.324 33.953 31.823 -0.324 0.000 1.004 207 V HN 0.630 nan 8.190 nan 0.000 0.424 208 N N 4.096 122.803 118.700 0.010 0.000 2.437 208 N HA 0.490 5.229 4.740 -0.001 0.000 0.259 208 N C -1.546 174.061 175.510 0.162 0.000 0.983 208 N CA -0.438 52.655 53.050 0.072 0.000 0.937 208 N CB 1.615 40.153 38.487 0.086 0.000 1.122 208 N HN 0.531 nan 8.380 nan 0.000 0.499 209 L N 4.553 125.876 121.223 0.165 0.000 2.341 209 L HA 0.464 4.804 4.340 -0.001 0.000 0.278 209 L C -1.063 175.925 176.870 0.195 0.000 1.005 209 L CA -0.564 54.407 54.840 0.218 0.000 0.818 209 L CB 1.421 43.603 42.059 0.205 0.000 1.259 209 L HN 0.584 nan 8.230 nan 0.000 0.418 210 H N 3.602 122.709 119.070 0.061 0.000 2.622 210 H HA 0.496 5.051 4.556 -0.001 0.000 0.363 210 H C -1.282 174.078 175.328 0.054 0.000 1.151 210 H CA -0.780 55.291 56.048 0.037 0.000 1.184 210 H CB 2.656 32.426 29.762 0.014 0.000 1.643 210 H HN 0.563 nan 8.280 nan 0.000 0.531 211 E N 1.682 121.972 120.200 0.149 0.000 2.314 211 E HA 0.161 4.511 4.350 -0.001 0.000 0.272 211 E C -1.741 174.989 176.600 0.217 0.000 0.884 211 E CA -0.746 55.754 56.400 0.165 0.000 0.753 211 E CB 2.498 32.291 29.700 0.155 0.000 1.213 211 E HN 0.592 nan 8.360 nan 0.000 0.432 212 H N 1.620 120.766 119.070 0.127 0.000 2.609 212 H HA 0.716 5.271 4.556 -0.001 0.000 0.344 212 H C -1.815 173.574 175.328 0.102 0.000 1.040 212 H CA -0.255 55.864 56.048 0.119 0.000 1.216 212 H CB 1.607 31.448 29.762 0.131 0.000 1.529 212 H HN 0.506 nan 8.280 nan 0.000 0.519 213 A N 4.547 127.153 122.820 -0.357 0.000 2.398 213 A HA 0.604 4.923 4.320 -0.001 0.000 0.301 213 A C -1.179 176.147 177.584 -0.429 0.000 1.041 213 A CA -0.762 51.036 52.037 -0.398 0.000 0.711 213 A CB 1.370 20.201 19.000 -0.282 0.000 1.240 213 A HN 0.778 nan 8.150 nan 0.000 0.420 214 E N 0.900 120.869 120.200 -0.385 0.000 2.275 214 E HA 0.566 4.915 4.350 -0.001 0.000 0.270 214 E C -0.532 175.949 176.600 -0.198 0.000 0.882 214 E CA -0.801 55.451 56.400 -0.246 0.000 0.758 214 E CB 2.370 31.972 29.700 -0.162 0.000 1.195 214 E HN 0.884 nan 8.360 nan 0.000 0.419 215 A N 3.421 126.058 122.820 -0.305 0.000 2.316 215 A HA 0.545 4.865 4.320 -0.001 0.000 0.284 215 A C -0.478 177.073 177.584 -0.054 0.000 1.115 215 A CA -0.318 51.503 52.037 -0.359 0.000 0.812 215 A CB 0.381 18.758 19.000 -1.038 0.000 1.064 215 A HN 0.746 nan 8.150 nan 0.000 0.489 216 H N -1.140 117.930 119.070 -0.000 0.000 2.990 216 H HA 0.639 5.195 4.556 -0.001 0.000 0.336 216 H C -0.276 175.219 175.328 0.277 0.000 1.306 216 H CA -0.221 55.884 56.048 0.095 0.000 1.118 216 H CB 1.238 31.039 29.762 0.066 0.000 1.856 216 H HN 0.704 nan 8.280 nan 0.000 0.538 217 S N -0.535 115.371 115.700 0.344 0.000 2.648 217 S HA 0.154 4.624 4.470 -0.001 0.000 0.270 217 S C 0.174 175.003 174.600 0.380 0.000 1.082 217 S CA -0.220 58.192 58.200 0.352 0.000 1.116 217 S CB 0.734 64.051 63.200 0.195 0.000 1.040 217 S HN 0.448 nan 8.310 nan 0.000 0.572 218 E N 0.000 120.374 120.200 0.290 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 218 E CA 0.000 56.518 56.400 0.197 0.000 0.976 218 E CB 0.000 29.771 29.700 0.119 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440