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 2gx2_1_I 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 HAEAHSELPR 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 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.242 58.200 0.070 0.000 1.107 2 S CB 0.000 63.264 63.200 0.106 0.000 0.593 3 V N -0.849 119.106 119.914 0.069 0.000 3.129 3 V HA 0.334 4.454 4.120 0.000 0.000 0.259 3 V C 0.450 176.550 176.094 0.010 0.000 1.116 3 V CA 0.777 63.102 62.300 0.043 0.000 1.127 3 V CB -0.382 31.485 31.823 0.073 0.000 0.742 3 V HN 0.717 nan 8.190 nan 0.000 0.474 4 I N 2.919 123.526 120.570 0.063 0.000 2.269 4 I HA 0.441 4.611 4.170 0.000 0.000 0.293 4 I C 0.185 176.401 176.117 0.165 0.000 1.106 4 I CA -0.293 61.030 61.300 0.039 0.000 1.248 4 I CB 0.310 38.328 38.000 0.031 0.000 1.444 4 I HN 0.253 nan 8.210 nan 0.000 0.497 5 K N 7.514 127.967 120.400 0.088 0.000 2.098 5 K HA 0.342 4.662 4.320 0.000 0.000 0.257 5 K C -1.508 175.237 176.600 0.241 0.000 0.999 5 K CA -1.884 54.496 56.287 0.156 0.000 0.924 5 K CB 0.686 33.223 32.500 0.061 0.000 1.028 5 K HN 0.088 nan 8.250 nan 0.000 0.466 6 P HA -0.094 nan 4.420 nan 0.000 0.218 6 P C -0.579 176.854 177.300 0.222 0.000 1.148 6 P CA 1.403 64.706 63.100 0.337 0.000 0.822 6 P CB 0.391 32.223 31.700 0.220 0.000 0.784 7 D N -0.453 120.038 120.400 0.151 0.000 2.549 7 D HA 0.348 4.988 4.640 0.000 0.000 0.251 7 D C -0.127 176.232 176.300 0.099 0.000 1.153 7 D CA -0.074 54.001 54.000 0.125 0.000 0.861 7 D CB 1.587 42.438 40.800 0.085 0.000 1.207 7 D HN 0.003 nan 8.370 nan 0.000 0.543 8 M N 1.150 120.840 119.600 0.149 0.000 2.619 8 M HA 0.348 4.828 4.480 0.000 0.000 0.297 8 M C -0.148 176.239 176.300 0.146 0.000 1.229 8 M CA -0.770 54.588 55.300 0.098 0.000 0.860 8 M CB 3.164 35.780 32.600 0.027 0.000 1.741 8 M HN -0.099 nan 8.290 nan 0.000 0.462 9 K N 1.188 121.622 120.400 0.056 0.000 2.109 9 K HA 0.777 5.097 4.320 0.000 0.000 0.243 9 K C -1.068 175.601 176.600 0.115 0.000 1.006 9 K CA -0.532 55.788 56.287 0.054 0.000 0.917 9 K CB 1.385 33.883 32.500 -0.005 0.000 1.081 9 K HN 0.509 nan 8.250 nan 0.000 0.468 10 I N 1.090 121.682 120.570 0.037 0.000 2.619 10 I HA 0.311 4.481 4.170 0.000 0.000 0.292 10 I C -0.689 175.350 176.117 -0.130 0.000 1.100 10 I CA -0.833 60.441 61.300 -0.043 0.000 1.043 10 I CB 1.964 39.913 38.000 -0.085 0.000 1.239 10 I HN 0.253 nan 8.210 nan 0.000 0.420 11 K N 6.298 126.579 120.400 -0.198 0.000 2.443 11 K HA 0.773 5.093 4.320 0.000 0.000 0.252 11 K C -1.622 174.875 176.600 -0.172 0.000 0.933 11 K CA -0.648 55.562 56.287 -0.128 0.000 0.792 11 K CB 2.919 35.388 32.500 -0.052 0.000 1.185 11 K HN 0.560 nan 8.250 nan 0.000 0.425 12 L N -0.354 120.828 121.223 -0.070 0.000 2.540 12 L HA 0.696 5.036 4.340 0.000 0.000 0.256 12 L C -1.201 175.738 176.870 0.115 0.000 1.001 12 L CA -0.889 53.983 54.840 0.052 0.000 0.843 12 L CB 2.071 44.215 42.059 0.141 0.000 1.436 12 L HN 0.594 nan 8.230 nan 0.000 0.410 13 R N 2.302 122.905 120.500 0.172 0.000 2.522 13 R HA 0.722 5.062 4.340 0.000 0.000 0.283 13 R C -1.852 174.560 176.300 0.187 0.000 1.074 13 R CA -0.641 55.553 56.100 0.158 0.000 0.925 13 R CB 1.770 32.127 30.300 0.096 0.000 1.205 13 R HN 1.015 nan 8.270 nan 0.000 0.436 14 M N 3.845 123.585 119.600 0.233 0.000 2.294 14 M HA 0.421 4.901 4.480 0.000 0.000 0.335 14 M C -1.339 174.987 176.300 0.042 0.000 1.079 14 M CA -0.289 55.118 55.300 0.178 0.000 0.982 14 M CB 1.767 34.555 32.600 0.314 0.000 1.651 14 M HN 0.625 nan 8.290 nan 0.000 0.437 15 E N 3.162 123.327 120.200 -0.059 0.000 2.187 15 E HA 0.750 5.100 4.350 0.000 0.000 0.268 15 E C -0.554 175.870 176.600 -0.292 0.000 0.896 15 E CA -0.696 55.601 56.400 -0.172 0.000 0.766 15 E CB 2.378 32.022 29.700 -0.094 0.000 1.142 15 E HN 0.955 nan 8.360 nan 0.000 0.408 16 G N 0.888 109.317 108.800 -0.618 0.000 2.634 16 G HA2 0.750 4.710 3.960 0.000 0.000 0.309 16 G HA3 0.750 4.710 3.960 0.000 0.000 0.309 16 G C -1.761 172.838 174.900 -0.502 0.000 1.299 16 G CA -0.190 44.584 45.100 -0.543 0.000 0.798 16 G HN 0.588 nan 8.290 nan 0.000 0.490 17 A N -1.401 121.419 122.820 0.000 0.000 2.577 17 A HA 0.726 5.046 4.320 0.000 0.000 0.297 17 A C -1.740 176.064 177.584 0.367 0.000 1.060 17 A CA -0.414 51.780 52.037 0.263 0.000 0.697 17 A CB 1.785 20.852 19.000 0.112 0.000 1.281 17 A HN 1.591 nan 8.150 nan 0.000 0.402 18 V N 2.557 122.666 119.914 0.325 0.000 2.483 18 V HA 0.420 4.540 4.120 0.000 0.000 0.297 18 V C -0.021 176.202 176.094 0.215 0.000 1.027 18 V CA -0.495 61.886 62.300 0.136 0.000 0.855 18 V CB 1.358 32.922 31.823 -0.432 0.000 0.995 18 V HN 1.032 nan 8.190 nan 0.000 0.424 19 N N 3.856 122.680 118.700 0.206 0.000 2.725 19 N HA -0.209 4.531 4.740 0.000 0.000 0.249 19 N C 1.133 176.739 175.510 0.161 0.000 1.103 19 N CA 1.926 55.096 53.050 0.200 0.000 0.707 19 N CB -1.139 37.500 38.487 0.252 0.000 1.043 19 N HN 1.557 nan 8.380 nan 0.000 0.553 20 G N -2.165 106.689 108.800 0.090 0.000 2.176 20 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 20 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 20 G C -0.233 174.585 174.900 -0.137 0.000 0.979 20 G CA 0.463 45.538 45.100 -0.042 0.000 0.641 20 G HN 0.702 nan 8.290 nan 0.000 0.530 21 H N 2.058 121.219 119.070 0.152 0.000 2.597 21 H HA 0.480 5.036 4.556 0.000 0.000 0.303 21 H C -1.972 173.521 175.328 0.276 0.000 1.057 21 H CA -1.151 55.009 56.048 0.187 0.000 1.261 21 H CB 1.689 31.567 29.762 0.194 0.000 1.397 21 H HN 0.207 nan 8.280 nan 0.000 0.461 22 P HA 0.121 nan 4.420 nan 0.000 0.274 22 P C -0.866 176.651 177.300 0.362 0.000 1.231 22 P CA -0.174 63.058 63.100 0.221 0.000 0.790 22 P CB 1.055 32.811 31.700 0.093 0.000 0.951 23 F N -1.586 118.457 119.950 0.154 0.000 2.741 23 F HA 0.806 5.333 4.527 0.000 0.000 0.313 23 F C -2.119 173.760 175.800 0.131 0.000 1.153 23 F CA -1.405 56.685 58.000 0.150 0.000 0.931 23 F CB 0.853 39.972 39.000 0.199 0.000 1.335 23 F HN 0.512 nan 8.300 nan 0.000 0.460 24 A N 1.877 124.838 122.820 0.235 0.000 2.488 24 A HA 0.841 5.161 4.320 0.000 0.000 0.298 24 A C -1.729 176.020 177.584 0.275 0.000 1.044 24 A CA -0.654 51.461 52.037 0.130 0.000 0.693 24 A CB 1.293 20.336 19.000 0.071 0.000 1.272 24 A HN 0.830 nan 8.150 nan 0.000 0.402 25 I N 1.301 122.046 120.570 0.291 0.000 2.582 25 I HA 0.437 4.607 4.170 0.000 0.000 0.292 25 I C -0.381 175.865 176.117 0.215 0.000 1.066 25 I CA -0.342 61.137 61.300 0.298 0.000 1.053 25 I CB 2.470 40.749 38.000 0.465 0.000 1.241 25 I HN 0.733 nan 8.210 nan 0.000 0.421 26 E N 2.915 123.187 120.200 0.120 0.000 2.277 26 E HA 0.788 5.138 4.350 0.000 0.000 0.266 26 E C -0.564 176.035 176.600 -0.001 0.000 0.901 26 E CA -0.869 55.575 56.400 0.073 0.000 0.782 26 E CB 2.934 32.669 29.700 0.057 0.000 1.228 26 E HN 0.785 nan 8.360 nan 0.000 0.424 27 G N -0.045 108.743 108.800 -0.020 0.000 2.692 27 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 27 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 27 G C -1.263 173.600 174.900 -0.062 0.000 1.423 27 G CA -0.610 44.446 45.100 -0.073 0.000 0.843 27 G HN 0.412 nan 8.290 nan 0.000 0.486 28 V N -1.636 118.237 119.914 -0.068 0.000 2.841 28 V HA 1.067 5.187 4.120 0.000 0.000 0.310 28 V C 0.168 176.218 176.094 -0.073 0.000 1.090 28 V CA 0.112 62.373 62.300 -0.065 0.000 0.930 28 V CB 1.420 33.216 31.823 -0.045 0.000 1.014 28 V HN 1.936 nan 8.190 nan 0.000 0.425 29 G N 2.533 111.288 108.800 -0.076 0.000 2.619 29 G HA2 0.820 4.780 3.960 0.000 0.000 0.305 29 G HA3 0.820 4.780 3.960 0.000 0.000 0.305 29 G C -1.443 173.413 174.900 -0.073 0.000 1.330 29 G CA -0.278 44.769 45.100 -0.089 0.000 0.789 29 G HN 1.921 nan 8.290 nan 0.000 0.487 30 L N -2.971 118.186 121.223 -0.110 0.000 2.622 30 L HA 0.995 5.335 4.340 0.000 0.000 0.258 30 L C -0.284 176.486 176.870 -0.166 0.000 0.996 30 L CA -0.701 54.098 54.840 -0.068 0.000 0.858 30 L CB 1.795 43.832 42.059 -0.037 0.000 1.449 30 L HN 1.526 nan 8.230 nan 0.000 0.411 31 G N 0.934 109.694 108.800 -0.066 0.000 2.559 31 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 31 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 31 G C -2.123 172.916 174.900 0.232 0.000 1.424 31 G CA -0.838 44.186 45.100 -0.126 0.000 0.786 31 G HN 0.512 nan 8.290 nan 0.000 0.485 32 K N 1.522 122.070 120.400 0.247 0.000 2.473 32 K HA 0.456 4.776 4.320 0.000 0.000 0.246 32 K C -1.970 174.828 176.600 0.331 0.000 1.011 32 K CA -2.003 54.450 56.287 0.276 0.000 0.984 32 K CB 2.502 35.116 32.500 0.190 0.000 1.250 32 K HN 0.075 nan 8.250 nan 0.000 0.454 33 P HA -0.180 nan 4.420 nan 0.000 0.216 33 P C 0.455 177.663 177.300 -0.153 0.000 1.153 33 P CA 1.338 64.376 63.100 -0.105 0.000 0.858 33 P CB 0.106 31.508 31.700 -0.496 0.000 0.789 34 F N -0.656 119.385 119.950 0.151 0.000 2.456 34 F HA -0.019 4.508 4.527 0.000 0.000 0.298 34 F C 2.040 177.926 175.800 0.143 0.000 1.104 34 F CA 0.922 59.001 58.000 0.133 0.000 1.435 34 F CB -0.561 38.499 39.000 0.100 0.000 1.078 34 F HN -0.027 nan 8.300 nan 0.000 0.546 35 E N -0.390 119.984 120.200 0.290 0.000 2.447 35 E HA 0.142 4.492 4.350 0.000 0.000 0.195 35 E C 1.523 178.269 176.600 0.244 0.000 1.028 35 E CA 0.411 56.950 56.400 0.231 0.000 0.876 35 E CB 0.180 29.985 29.700 0.175 0.000 0.885 35 E HN 0.336 nan 8.360 nan 0.000 0.500 36 G N 2.417 111.368 108.800 0.252 0.000 2.221 36 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 36 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 36 G C -0.199 174.888 174.900 0.312 0.000 1.041 36 G CA 0.534 45.799 45.100 0.274 0.000 0.807 36 G HN 0.125 nan 8.290 nan 0.000 0.502 37 K N -0.249 120.286 120.400 0.226 0.000 2.318 37 K HA 0.693 5.013 4.320 0.000 0.000 0.249 37 K C 0.099 176.674 176.600 -0.041 0.000 0.942 37 K CA -0.746 55.604 56.287 0.104 0.000 0.808 37 K CB 1.842 34.354 32.500 0.021 0.000 1.189 37 K HN 0.579 nan 8.250 nan 0.000 0.428 38 Q N -0.574 119.135 119.800 -0.151 0.000 2.522 38 Q HA 0.601 4.941 4.340 0.000 0.000 0.285 38 Q C -1.556 174.238 176.000 -0.343 0.000 0.982 38 Q CA -1.085 54.490 55.803 -0.379 0.000 0.805 38 Q CB 2.008 30.302 28.738 -0.741 0.000 1.457 38 Q HN 0.614 nan 8.270 nan 0.000 0.394 39 S N 1.025 116.479 115.700 -0.411 0.000 2.550 39 S HA 0.878 5.348 4.470 0.000 0.000 0.270 39 S C -0.653 173.777 174.600 -0.284 0.000 1.145 39 S CA -0.798 57.084 58.200 -0.529 0.000 0.852 39 S CB 1.683 64.268 63.200 -1.025 0.000 1.119 39 S HN 0.972 nan 8.310 nan 0.000 0.465 40 M N 0.276 119.772 119.600 -0.174 0.000 2.603 40 M HA 0.639 5.119 4.480 0.000 0.000 0.275 40 M C -2.419 173.846 176.300 -0.059 0.000 1.226 40 M CA -0.649 54.592 55.300 -0.099 0.000 0.870 40 M CB 2.097 34.656 32.600 -0.069 0.000 1.716 40 M HN 0.429 nan 8.290 nan 0.000 0.482 41 D N 3.225 123.586 120.400 -0.064 0.000 2.344 41 D HA 0.642 5.282 4.640 0.000 0.000 0.239 41 D C -1.169 175.082 176.300 -0.082 0.000 1.064 41 D CA -0.149 53.818 54.000 -0.055 0.000 0.829 41 D CB 2.268 43.044 40.800 -0.041 0.000 1.129 41 D HN 0.547 nan 8.370 nan 0.000 0.506 42 L N 2.043 123.208 121.223 -0.096 0.000 2.329 42 L HA 0.470 4.810 4.340 0.000 0.000 0.279 42 L C 0.014 176.863 176.870 -0.035 0.000 1.014 42 L CA -0.844 53.920 54.840 -0.128 0.000 0.814 42 L CB 1.457 43.369 42.059 -0.245 0.000 1.257 42 L HN 0.024 nan 8.230 nan 0.000 0.424 43 K N 2.030 122.430 120.400 -0.000 0.000 2.426 43 K HA 0.465 4.785 4.320 0.000 0.000 0.254 43 K C -1.248 175.411 176.600 0.097 0.000 0.936 43 K CA -0.508 55.804 56.287 0.041 0.000 0.801 43 K CB 1.918 34.430 32.500 0.021 0.000 1.139 43 K HN 0.267 nan 8.250 nan 0.000 0.424 44 V N 6.685 126.675 119.914 0.127 0.000 2.446 44 V HA 0.096 4.216 4.120 0.000 0.000 0.276 44 V C 0.876 177.044 176.094 0.124 0.000 1.030 44 V CA -0.011 62.387 62.300 0.164 0.000 1.033 44 V CB 0.879 32.796 31.823 0.155 0.000 0.993 44 V HN 0.745 nan 8.190 nan 0.000 0.477 45 K N 3.183 123.666 120.400 0.137 0.000 2.276 45 K HA 0.259 4.579 4.320 0.000 0.000 0.198 45 K C 0.406 177.070 176.600 0.106 0.000 1.052 45 K CA 0.572 56.920 56.287 0.103 0.000 0.984 45 K CB 0.638 33.193 32.500 0.091 0.000 0.836 45 K HN 0.728 nan 8.250 nan 0.000 0.490 46 E N -1.339 118.947 120.200 0.143 0.000 2.383 46 E HA 0.431 4.781 4.350 0.000 0.000 0.275 46 E C -0.272 176.451 176.600 0.205 0.000 0.918 46 E CA -0.280 56.205 56.400 0.142 0.000 0.764 46 E CB 2.111 31.882 29.700 0.118 0.000 1.252 46 E HN 0.145 nan 8.360 nan 0.000 0.449 47 G N 1.162 110.068 108.800 0.177 0.000 2.159 47 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 47 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 47 G C 0.443 175.421 174.900 0.129 0.000 0.977 47 G CA -0.091 45.133 45.100 0.206 0.000 0.652 47 G HN 0.737 nan 8.290 nan 0.000 0.531 48 G N 0.404 109.259 108.800 0.092 0.000 2.476 48 G HA2 0.657 4.617 3.960 0.000 0.000 0.269 48 G HA3 0.657 4.617 3.960 0.000 0.000 0.269 48 G C -1.147 173.763 174.900 0.017 0.000 1.195 48 G CA -0.301 44.821 45.100 0.035 0.000 0.843 48 G HN 0.378 nan 8.290 nan 0.000 0.545 49 P HA 0.246 nan 4.420 nan 0.000 0.281 49 P C -0.026 177.198 177.300 -0.127 0.000 1.252 49 P CA -0.473 62.599 63.100 -0.048 0.000 0.778 49 P CB 1.314 32.991 31.700 -0.039 0.000 0.895 50 L N 5.652 126.736 121.223 -0.232 0.000 2.584 50 L HA 0.008 4.348 4.340 0.000 0.000 0.272 50 L C -0.808 175.741 176.870 -0.535 0.000 1.195 50 L CA -0.939 53.573 54.840 -0.546 0.000 0.920 50 L CB -0.032 41.458 42.059 -0.947 0.000 1.173 50 L HN 0.333 nan 8.230 nan 0.000 0.489 51 P HA -0.002 nan 4.420 nan 0.000 0.253 51 P C -0.443 176.742 177.300 -0.191 0.000 1.260 51 P CA 0.378 63.339 63.100 -0.231 0.000 0.800 51 P CB -0.041 31.588 31.700 -0.119 0.000 1.162 52 F N -1.782 118.022 119.950 -0.243 0.000 2.631 52 F HA 0.809 5.336 4.527 0.000 0.000 0.328 52 F C -0.343 175.252 175.800 -0.341 0.000 1.067 52 F CA -2.438 55.381 58.000 -0.302 0.000 0.969 52 F CB 0.325 39.117 39.000 -0.348 0.000 1.332 52 F HN -0.222 nan 8.300 nan 0.000 0.490 53 A N 1.290 124.034 122.820 -0.127 0.000 2.522 53 A HA 0.071 4.391 4.320 0.000 0.000 0.256 53 A C 0.425 177.927 177.584 -0.138 0.000 1.086 53 A CA -0.127 51.774 52.037 -0.226 0.000 0.763 53 A CB -0.900 17.971 19.000 -0.216 0.000 1.024 53 A HN 0.984 nan 8.150 nan 0.000 0.502 54 Y N 1.829 121.849 120.300 -0.468 0.000 2.315 54 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 54 Y C 1.623 177.500 175.900 -0.039 0.000 1.154 54 Y CA 2.382 60.299 58.100 -0.305 0.000 1.229 54 Y CB 0.176 38.339 38.460 -0.496 0.000 0.980 54 Y HN 0.795 nan 8.280 nan 0.000 0.540 55 D N 0.419 120.871 120.400 0.087 0.000 2.228 55 D HA -0.222 4.418 4.640 0.000 0.000 0.203 55 D C 2.108 178.637 176.300 0.382 0.000 0.988 55 D CA 1.778 55.886 54.000 0.180 0.000 0.864 55 D CB -0.500 40.210 40.800 -0.150 0.000 0.928 55 D HN 0.688 nan 8.370 nan 0.000 0.469 56 I N -2.199 118.514 120.570 0.238 0.000 2.756 56 I HA -0.137 4.033 4.170 0.000 0.000 0.262 56 I C 1.758 178.081 176.117 0.344 0.000 1.225 56 I CA 0.921 62.483 61.300 0.437 0.000 1.472 56 I CB -0.261 37.868 38.000 0.216 0.000 1.094 56 I HN -0.086 nan 8.210 nan 0.000 0.454 57 L N 1.083 122.318 121.223 0.019 0.000 2.408 57 L HA 0.019 4.359 4.340 0.000 0.000 0.215 57 L C 2.833 179.676 176.870 -0.045 0.000 1.081 57 L CA 1.007 55.666 54.840 -0.302 0.000 0.840 57 L CB -0.859 40.838 42.059 -0.604 0.000 1.002 57 L HN 0.356 nan 8.230 nan 0.000 0.468 58 T N -2.379 112.372 114.554 0.328 0.000 2.653 58 T HA -0.285 4.065 4.350 0.000 0.000 0.268 58 T C 1.882 176.802 174.700 0.367 0.000 1.035 58 T CA 2.171 64.575 62.100 0.507 0.000 1.154 58 T CB -1.156 68.071 68.868 0.598 0.000 0.862 58 T HN 0.455 nan 8.240 nan 0.000 0.441 59 T N -0.514 114.193 114.554 0.254 0.000 3.051 59 T HA 0.090 4.440 4.350 0.000 0.000 0.269 59 T C 1.850 176.625 174.700 0.124 0.000 1.127 59 T CA 0.682 62.851 62.100 0.115 0.000 1.107 59 T CB -0.665 68.214 68.868 0.019 0.000 0.898 59 T HN 0.315 nan 8.240 nan 0.000 0.517 60 V N -0.245 119.761 119.914 0.153 0.000 2.649 60 V HA 0.237 4.357 4.120 0.000 0.000 0.248 60 V C 1.313 177.560 176.094 0.254 0.000 1.054 60 V CA 0.392 62.842 62.300 0.250 0.000 1.073 60 V CB -0.646 31.279 31.823 0.170 0.000 0.699 60 V HN 0.447 nan 8.190 nan 0.000 0.463 66 R N 1.622 121.990 120.500 -0.220 0.000 2.339 66 R HA 0.060 4.400 4.340 0.000 0.000 0.199 66 R C 1.670 177.661 176.300 -0.515 0.000 1.018 66 R CA 1.070 56.780 56.100 -0.651 0.000 1.036 66 R CB -0.385 28.845 30.300 -1.784 0.000 0.899 66 R HN 0.515 nan 8.270 nan 0.000 0.473 67 V N -2.579 117.150 119.914 -0.309 0.000 2.809 67 V HA 0.034 4.154 4.120 0.000 0.000 0.256 67 V C 0.844 176.724 176.094 -0.357 0.000 1.080 67 V CA 1.053 63.172 62.300 -0.302 0.000 1.102 67 V CB -0.682 30.852 31.823 -0.482 0.000 0.705 67 V HN 0.054 nan 8.190 nan 0.000 0.475 68 F N 2.380 122.289 119.950 -0.068 0.000 2.669 68 F HA 0.738 5.265 4.527 0.000 0.000 0.353 68 F C 0.657 176.469 175.800 0.019 0.000 1.192 68 F CA 0.357 58.352 58.000 -0.008 0.000 1.317 68 F CB -0.194 38.826 39.000 0.033 0.000 1.652 68 F HN 0.298 nan 8.300 nan 0.000 0.608 69 A N 1.608 124.518 122.820 0.150 0.000 2.459 69 A HA 0.414 4.734 4.320 0.000 0.000 0.296 69 A C -0.761 176.924 177.584 0.168 0.000 1.039 69 A CA -0.992 51.112 52.037 0.111 0.000 0.698 69 A CB 1.080 20.109 19.000 0.049 0.000 1.261 69 A HN 0.315 nan 8.150 nan 0.000 0.405 70 K N 2.488 122.949 120.400 0.101 0.000 2.315 70 K HA 0.305 4.625 4.320 0.000 0.000 0.291 70 K C -1.534 175.103 176.600 0.062 0.000 1.074 70 K CA 0.242 56.613 56.287 0.141 0.000 0.936 70 K CB -0.022 32.564 32.500 0.144 0.000 1.049 70 K HN 0.620 nan 8.250 nan 0.000 0.471 71 Y N 4.924 125.281 120.300 0.095 0.000 2.335 71 Y HA 0.266 4.816 4.550 0.000 0.000 0.339 71 Y C -1.776 174.171 175.900 0.078 0.000 0.987 71 Y CA -2.050 56.090 58.100 0.066 0.000 1.140 71 Y CB 1.161 39.647 38.460 0.044 0.000 1.173 71 Y HN 0.628 nan 8.280 nan 0.000 0.486 72 P HA 0.104 nan 4.420 nan 0.000 0.272 72 P C 0.290 177.669 177.300 0.131 0.000 1.240 72 P CA -0.238 62.938 63.100 0.127 0.000 0.791 72 P CB 0.852 32.606 31.700 0.091 0.000 0.978 73 E N 0.721 120.978 120.200 0.095 0.000 2.204 73 E HA -0.184 4.166 4.350 0.000 0.000 0.195 73 E C 1.076 177.711 176.600 0.058 0.000 0.990 73 E CA 1.030 57.473 56.400 0.073 0.000 0.821 73 E CB -0.278 29.453 29.700 0.052 0.000 0.750 73 E HN 0.488 nan 8.360 nan 0.000 0.477 74 N N 0.776 119.511 118.700 0.059 0.000 2.449 74 N HA -0.020 4.720 4.740 0.000 0.000 0.191 74 N C 0.094 175.629 175.510 0.041 0.000 1.161 74 N CA 0.370 53.448 53.050 0.047 0.000 0.863 74 N CB 0.076 38.593 38.487 0.050 0.000 0.980 74 N HN 0.100 nan 8.380 nan 0.000 0.458 75 I N 0.727 121.328 120.570 0.052 0.000 2.447 75 I HA 0.224 4.394 4.170 0.000 0.000 0.287 75 I C -0.387 175.729 176.117 -0.001 0.000 1.023 75 I CA -1.292 60.019 61.300 0.019 0.000 1.083 75 I CB 2.535 40.553 38.000 0.030 0.000 1.245 75 I HN -0.288 nan 8.210 nan 0.000 0.434 76 V N 4.810 124.675 119.914 -0.082 0.000 2.540 76 V HA -0.069 4.051 4.120 0.000 0.000 0.297 76 V C 0.370 176.290 176.094 -0.290 0.000 1.024 76 V CA 0.451 62.673 62.300 -0.130 0.000 1.105 76 V CB 0.525 32.288 31.823 -0.098 0.000 0.938 76 V HN 0.665 nan 8.190 nan 0.000 0.482 77 D N 3.768 123.951 120.400 -0.363 0.000 2.479 77 D HA 0.092 4.732 4.640 0.000 0.000 0.218 77 D C 0.585 176.597 176.300 -0.480 0.000 1.131 77 D CA -0.384 53.209 54.000 -0.679 0.000 0.916 77 D CB 0.481 40.959 40.800 -0.536 0.000 1.022 77 D HN 0.588 nan 8.370 nan 0.000 0.515 78 Y N 3.611 123.485 120.300 -0.710 0.000 2.207 78 Y HA -0.261 4.289 4.550 0.000 0.000 0.287 78 Y C 1.109 176.502 175.900 -0.845 0.000 1.156 78 Y CA 1.806 59.443 58.100 -0.772 0.000 1.182 78 Y CB -0.091 37.773 38.460 -0.993 0.000 0.979 78 Y HN 0.316 nan 8.280 nan 0.000 0.521 79 F N -0.050 119.660 119.950 -0.400 0.000 2.149 79 F HA -0.046 4.481 4.527 0.000 0.000 0.294 79 F C 2.272 177.933 175.800 -0.232 0.000 1.095 79 F CA 1.376 59.081 58.000 -0.491 0.000 1.276 79 F CB -0.712 38.004 39.000 -0.474 0.000 1.023 79 F HN -0.207 nan 8.300 nan 0.000 0.480 80 K N 0.177 120.559 120.400 -0.028 0.000 2.148 80 K HA -0.164 4.157 4.320 0.000 0.000 0.204 80 K C 2.005 178.633 176.600 0.047 0.000 1.050 80 K CA 1.162 57.480 56.287 0.052 0.000 0.942 80 K CB -0.307 32.173 32.500 -0.034 0.000 0.724 80 K HN 0.398 nan 8.250 nan 0.000 0.446 81 Q N 0.278 120.009 119.800 -0.115 0.000 2.167 81 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 81 Q C 2.178 178.080 176.000 -0.164 0.000 0.970 81 Q CA 1.690 57.409 55.803 -0.139 0.000 0.855 81 Q CB -0.052 28.548 28.738 -0.230 0.000 0.911 81 Q HN 0.344 nan 8.270 nan 0.000 0.438 82 S N -0.271 115.256 115.700 -0.287 0.000 2.442 82 S HA -0.092 4.378 4.470 0.000 0.000 0.236 82 S C 0.517 174.911 174.600 -0.344 0.000 1.007 82 S CA 0.269 58.243 58.200 -0.377 0.000 0.965 82 S CB -0.259 62.623 63.200 -0.530 0.000 0.773 82 S HN 0.105 nan 8.310 nan 0.000 0.504 83 F N 2.644 122.598 119.950 0.007 0.000 2.380 83 F HA 0.388 4.915 4.527 0.000 0.000 0.325 83 F C -0.811 175.005 175.800 0.026 0.000 1.136 83 F CA -2.154 55.883 58.000 0.062 0.000 1.171 83 F CB 0.545 39.618 39.000 0.123 0.000 1.230 83 F HN -0.089 nan 8.300 nan 0.000 0.554 84 P HA -0.113 nan 4.420 nan 0.000 0.226 84 P C 0.715 178.131 177.300 0.194 0.000 1.153 84 P CA 1.191 64.469 63.100 0.297 0.000 0.777 84 P CB 0.254 32.052 31.700 0.163 0.000 0.794 85 E N 0.393 120.605 120.200 0.020 0.000 2.097 85 E HA 0.047 4.397 4.350 0.000 0.000 0.196 85 E C 1.461 177.969 176.600 -0.152 0.000 1.000 85 E CA 1.581 57.951 56.400 -0.050 0.000 0.804 85 E CB -0.891 28.761 29.700 -0.080 0.000 0.740 85 E HN 0.394 nan 8.360 nan 0.000 0.454 86 G N -1.047 107.449 108.800 -0.506 0.000 2.587 86 G HA2 -0.077 3.883 3.960 0.000 0.000 0.212 86 G HA3 -0.077 3.883 3.960 0.000 0.000 0.212 86 G C -0.848 173.859 174.900 -0.322 0.000 1.327 86 G CA -0.363 44.224 45.100 -0.856 0.000 0.898 86 G HN 0.405 nan 8.290 nan 0.000 0.551 87 Y N -2.037 118.074 120.300 -0.315 0.000 2.725 87 Y HA 0.853 5.403 4.550 0.000 0.000 0.333 87 Y C -0.115 175.808 175.900 0.039 0.000 1.242 87 Y CA -0.537 57.510 58.100 -0.090 0.000 1.059 87 Y CB 0.883 39.339 38.460 -0.008 0.000 1.306 87 Y HN 1.949 nan 8.280 nan 0.000 0.454 88 S N 1.098 116.807 115.700 0.016 0.000 2.599 88 S HA 0.850 5.320 4.470 0.000 0.000 0.287 88 S C -1.530 173.167 174.600 0.162 0.000 1.105 88 S CA -0.603 57.520 58.200 -0.129 0.000 0.899 88 S CB 2.127 65.264 63.200 -0.105 0.000 1.100 88 S HN 1.462 nan 8.310 nan 0.000 0.482 89 W N 0.239 121.520 121.300 -0.032 0.000 3.107 89 W HA 0.767 5.427 4.660 0.000 0.000 0.331 89 W C -1.600 174.847 176.519 -0.120 0.000 1.204 89 W CA -0.780 56.551 57.345 -0.024 0.000 1.184 89 W CB 0.852 30.332 29.460 0.035 0.000 1.421 89 W HN 0.730 nan 8.180 nan 0.000 0.544 90 E N 1.979 122.338 120.200 0.264 0.000 2.266 90 E HA 0.604 4.954 4.350 0.000 0.000 0.268 90 E C -1.139 175.552 176.600 0.151 0.000 0.879 90 E CA -1.044 55.432 56.400 0.126 0.000 0.762 90 E CB 3.481 33.177 29.700 -0.006 0.000 1.199 90 E HN 0.387 nan 8.360 nan 0.000 0.422 91 R N 1.046 121.613 120.500 0.111 0.000 2.668 91 R HA 0.442 4.782 4.340 0.000 0.000 0.272 91 R C -1.608 174.608 176.300 -0.140 0.000 1.019 91 R CA -0.546 55.521 56.100 -0.055 0.000 0.894 91 R CB 1.702 31.939 30.300 -0.106 0.000 1.228 91 R HN 0.661 nan 8.270 nan 0.000 0.460 92 S N 3.683 119.270 115.700 -0.188 0.000 2.519 92 S HA 0.541 5.011 4.470 0.000 0.000 0.309 92 S C -0.401 174.049 174.600 -0.250 0.000 1.100 92 S CA -0.912 57.176 58.200 -0.187 0.000 1.059 92 S CB 1.384 64.509 63.200 -0.125 0.000 1.008 92 S HN 0.556 nan 8.310 nan 0.000 0.478 93 M N 3.504 122.943 119.600 -0.268 0.000 2.023 93 M HA 0.342 4.822 4.480 0.000 0.000 0.325 93 M C -0.301 175.899 176.300 -0.166 0.000 0.963 93 M CA -0.173 54.940 55.300 -0.312 0.000 0.928 93 M CB 1.041 33.369 32.600 -0.453 0.000 1.429 93 M HN 0.818 nan 8.290 nan 0.000 0.404 94 N N 2.455 121.069 118.700 -0.144 0.000 2.500 94 N HA 0.279 5.019 4.740 0.000 0.000 0.236 94 N C -1.507 173.933 175.510 -0.118 0.000 1.022 94 N CA -0.375 52.627 53.050 -0.080 0.000 0.935 94 N CB 0.714 39.171 38.487 -0.050 0.000 1.147 94 N HN 0.426 nan 8.380 nan 0.000 0.512 95 Y N 1.181 121.484 120.300 0.006 0.000 2.304 95 Y HA 0.035 4.585 4.550 0.000 0.000 0.327 95 Y C 1.810 177.702 175.900 -0.015 0.000 1.209 95 Y CA -0.334 57.746 58.100 -0.033 0.000 1.299 95 Y CB 0.901 39.399 38.460 0.064 0.000 1.249 95 Y HN 0.584 nan 8.280 nan 0.000 0.519 96 E N -0.049 120.213 120.200 0.104 0.000 2.267 96 E HA -0.227 4.123 4.350 0.000 0.000 0.197 96 E C 0.335 177.048 176.600 0.188 0.000 0.998 96 E CA 1.568 58.045 56.400 0.129 0.000 0.830 96 E CB -0.172 29.599 29.700 0.118 0.000 0.751 96 E HN 0.767 nan 8.360 nan 0.000 0.491 97 D N -0.486 120.093 120.400 0.298 0.000 2.342 97 D HA 0.115 4.755 4.640 0.000 0.000 0.221 97 D C 1.282 177.661 176.300 0.133 0.000 1.101 97 D CA 0.406 54.542 54.000 0.228 0.000 0.837 97 D CB 0.511 41.479 40.800 0.279 0.000 0.938 97 D HN 0.356 nan 8.370 nan 0.000 0.508 98 G N -0.572 108.289 108.800 0.100 0.000 2.213 98 G HA2 -0.171 3.789 3.960 0.000 0.000 0.236 98 G HA3 -0.171 3.789 3.960 0.000 0.000 0.236 98 G C 0.689 175.531 174.900 -0.097 0.000 0.991 98 G CA -0.129 44.978 45.100 0.011 0.000 0.629 98 G HN 0.765 nan 8.290 nan 0.000 0.517 99 G N 0.468 109.168 108.800 -0.167 0.000 2.365 99 G HA2 0.507 4.467 3.960 0.000 0.000 0.249 99 G HA3 0.507 4.467 3.960 0.000 0.000 0.249 99 G C -0.094 174.547 174.900 -0.431 0.000 1.288 99 G CA 0.126 44.758 45.100 -0.781 0.000 0.887 99 G HN 0.537 nan 8.290 nan 0.000 0.524 100 I N 1.098 121.388 120.570 -0.466 0.000 2.498 100 I HA 0.323 4.493 4.170 0.000 0.000 0.290 100 I C -0.485 175.554 176.117 -0.130 0.000 1.032 100 I CA -0.848 60.359 61.300 -0.155 0.000 1.073 100 I CB 1.387 39.306 38.000 -0.134 0.000 1.251 100 I HN 0.287 nan 8.210 nan 0.000 0.426 101 C N 4.878 124.159 119.300 -0.032 0.000 2.408 101 C HA 0.539 4.999 4.460 0.000 0.000 0.321 101 C C 0.115 174.913 174.990 -0.319 0.000 1.245 101 C CA -0.659 58.237 59.018 -0.204 0.000 1.523 101 C CB 1.145 28.812 27.740 -0.122 0.000 2.178 101 C HN 0.657 nan 8.230 nan 0.000 0.488 102 N N 1.574 120.035 118.700 -0.397 0.000 2.362 102 N HA 0.818 5.558 4.740 0.000 0.000 0.298 102 N C -0.618 174.670 175.510 -0.370 0.000 1.048 102 N CA -0.023 52.846 53.050 -0.302 0.000 0.858 102 N CB 1.952 40.314 38.487 -0.209 0.000 1.218 102 N HN 0.916 nan 8.380 nan 0.000 0.488 103 A N 0.423 123.111 122.820 -0.220 0.000 2.539 103 A HA 0.837 5.157 4.320 0.000 0.000 0.296 103 A C -0.611 176.875 177.584 -0.163 0.000 1.073 103 A CA -0.620 51.327 52.037 -0.150 0.000 0.700 103 A CB 1.204 20.219 19.000 0.025 0.000 1.296 103 A HN 0.611 nan 8.150 nan 0.000 0.405 104 T N -1.112 113.235 114.554 -0.345 0.000 2.903 104 T HA 0.702 5.052 4.350 0.000 0.000 0.299 104 T C -0.945 173.256 174.700 -0.832 0.000 1.093 104 T CA -0.722 61.048 62.100 -0.550 0.000 1.002 104 T CB 1.637 70.316 68.868 -0.315 0.000 1.127 104 T HN 0.796 nan 8.240 nan 0.000 0.488 105 N N 0.762 118.764 118.700 -1.163 0.000 2.478 105 N HA 0.326 5.066 4.740 0.000 0.000 0.291 105 N C -2.196 172.885 175.510 -0.716 0.000 1.090 105 N CA -0.458 51.988 53.050 -1.008 0.000 0.911 105 N CB 1.780 39.379 38.487 -1.480 0.000 1.546 105 N HN 0.757 nan 8.380 nan 0.000 0.500 106 D N 4.137 124.307 120.400 -0.383 0.000 2.373 106 D HA 0.347 4.987 4.640 0.000 0.000 0.227 106 D C -0.615 175.594 176.300 -0.151 0.000 1.091 106 D CA -0.253 53.599 54.000 -0.247 0.000 0.840 106 D CB 0.755 41.472 40.800 -0.139 0.000 1.060 106 D HN 0.390 nan 8.370 nan 0.000 0.502 107 I N 3.694 124.146 120.570 -0.196 0.000 2.321 107 I HA 0.302 4.473 4.170 0.000 0.000 0.291 107 I C 0.682 176.904 176.117 0.175 0.000 0.998 107 I CA -0.465 60.849 61.300 0.023 0.000 1.227 107 I CB 1.473 39.417 38.000 -0.094 0.000 1.368 107 I HN 0.360 nan 8.210 nan 0.000 0.466 108 T N 3.743 118.479 114.554 0.304 0.000 2.910 108 T HA 0.754 5.104 4.350 0.000 0.000 0.287 108 T C -0.819 174.148 174.700 0.445 0.000 1.050 108 T CA -0.877 61.410 62.100 0.312 0.000 1.011 108 T CB 2.220 71.190 68.868 0.170 0.000 1.195 108 T HN 0.296 nan 8.240 nan 0.000 0.540 109 L N 1.144 122.580 121.223 0.355 0.000 2.385 109 L HA 0.729 5.069 4.340 0.000 0.000 0.273 109 L C -1.710 175.214 176.870 0.089 0.000 0.990 109 L CA -0.336 54.631 54.840 0.212 0.000 0.821 109 L CB 1.894 44.102 42.059 0.247 0.000 1.279 109 L HN 0.859 nan 8.230 nan 0.000 0.412 110 D N 4.062 124.470 120.400 0.013 0.000 2.408 110 D HA 0.597 5.237 4.640 0.000 0.000 0.261 110 D C 0.603 176.879 176.300 -0.040 0.000 1.190 110 D CA 0.913 54.914 54.000 0.003 0.000 0.910 110 D CB 0.913 41.722 40.800 0.015 0.000 1.097 110 D HN 0.930 nan 8.370 nan 0.000 0.522 111 G N 4.386 113.161 108.800 -0.041 0.000 2.559 111 G HA2 -0.296 3.664 3.960 0.000 0.000 0.282 111 G HA3 -0.296 3.664 3.960 0.000 0.000 0.282 111 G C 0.499 175.331 174.900 -0.113 0.000 1.177 111 G CA 0.472 45.539 45.100 -0.055 0.000 0.960 111 G HN 0.592 nan 8.290 nan 0.000 0.540 112 D N 0.209 120.535 120.400 -0.122 0.000 2.462 112 D HA 0.342 4.982 4.640 0.000 0.000 0.221 112 D C 0.397 176.554 176.300 -0.239 0.000 1.173 112 D CA 0.562 54.455 54.000 -0.178 0.000 0.831 112 D CB -0.235 40.509 40.800 -0.094 0.000 1.001 112 D HN 0.704 nan 8.370 nan 0.000 0.499 113 C N 1.310 120.476 119.300 -0.223 0.000 2.340 113 C HA 0.531 4.991 4.460 0.000 0.000 0.323 113 C C -0.686 174.198 174.990 -0.176 0.000 1.260 113 C CA -0.725 58.189 59.018 -0.173 0.000 1.464 113 C CB -0.739 26.960 27.740 -0.068 0.000 2.156 113 C HN 0.229 nan 8.230 nan 0.000 0.476 114 Y N 5.299 125.610 120.300 0.019 0.000 2.319 114 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 114 Y C 0.743 176.659 175.900 0.028 0.000 1.133 114 Y CA -0.110 58.041 58.100 0.087 0.000 1.265 114 Y CB 0.607 39.198 38.460 0.218 0.000 1.218 114 Y HN 0.471 nan 8.280 nan 0.000 0.508 115 I N 4.331 125.079 120.570 0.295 0.000 2.389 115 I HA 0.214 4.384 4.170 0.000 0.000 0.288 115 I C -1.207 175.131 176.117 0.369 0.000 0.999 115 I CA -0.982 60.427 61.300 0.182 0.000 1.129 115 I CB 0.848 38.930 38.000 0.136 0.000 1.288 115 I HN 0.419 nan 8.210 nan 0.000 0.444 116 Y N 4.086 124.465 120.300 0.132 0.000 2.341 116 Y HA 0.394 4.944 4.550 0.000 0.000 0.337 116 Y C 0.249 176.175 175.900 0.043 0.000 1.014 116 Y CA -1.690 56.461 58.100 0.085 0.000 1.111 116 Y CB 1.154 39.693 38.460 0.131 0.000 1.194 116 Y HN 0.509 nan 8.280 nan 0.000 0.462 117 E N 4.376 124.657 120.200 0.135 0.000 2.149 117 E HA 0.484 4.834 4.350 0.000 0.000 0.255 117 E C -1.367 175.211 176.600 -0.036 0.000 0.888 117 E CA -0.210 56.217 56.400 0.045 0.000 0.742 117 E CB 0.471 30.172 29.700 0.002 0.000 1.164 117 E HN 0.631 nan 8.360 nan 0.000 0.422 118 I N 3.317 123.890 120.570 0.004 0.000 2.460 118 I HA 0.449 4.619 4.170 0.000 0.000 0.298 118 I C -0.138 175.945 176.117 -0.057 0.000 0.989 118 I CA -0.953 60.309 61.300 -0.064 0.000 1.173 118 I CB 1.653 39.670 38.000 0.028 0.000 1.338 118 I HN 0.313 nan 8.210 nan 0.000 0.456 119 R N 5.415 125.854 120.500 -0.101 0.000 2.561 119 R HA 0.569 4.909 4.340 0.000 0.000 0.297 119 R C -2.010 174.284 176.300 -0.011 0.000 0.969 119 R CA -0.531 55.526 56.100 -0.070 0.000 0.879 119 R CB 1.175 31.412 30.300 -0.104 0.000 1.178 119 R HN 0.469 nan 8.270 nan 0.000 0.445 120 F N 3.475 123.338 119.950 -0.145 0.000 2.539 120 F HA 0.522 5.049 4.527 0.000 0.000 0.318 120 F C -1.440 174.321 175.800 -0.065 0.000 1.135 120 F CA -0.601 57.346 58.000 -0.088 0.000 0.915 120 F CB 1.969 40.947 39.000 -0.036 0.000 1.176 120 F HN 0.535 nan 8.300 nan 0.000 0.440 121 D N 4.552 124.716 120.400 -0.392 0.000 2.686 121 D HA 0.387 5.027 4.640 0.000 0.000 0.249 121 D C -0.686 175.448 176.300 -0.277 0.000 1.260 121 D CA -0.390 53.499 54.000 -0.184 0.000 0.910 121 D CB 2.122 42.848 40.800 -0.124 0.000 1.323 121 D HN 0.783 nan 8.370 nan 0.000 0.561 122 G N 0.502 109.280 108.800 -0.036 0.000 2.452 122 G HA2 0.655 4.615 3.960 0.000 0.000 0.324 122 G HA3 0.655 4.615 3.960 0.000 0.000 0.324 122 G C -0.208 174.745 174.900 0.088 0.000 1.214 122 G CA -0.598 44.547 45.100 0.074 0.000 0.947 122 G HN 0.331 nan 8.290 nan 0.000 0.478 123 V N -0.638 119.238 119.914 -0.063 0.000 3.159 123 V HA 0.682 4.802 4.120 0.000 0.000 0.308 123 V C 0.197 176.153 176.094 -0.229 0.000 1.190 123 V CA -1.216 61.041 62.300 -0.071 0.000 1.037 123 V CB 1.838 33.622 31.823 -0.066 0.000 1.060 123 V HN 0.750 nan 8.190 nan 0.000 0.437 124 N N -0.505 118.132 118.700 -0.105 0.000 2.725 124 N HA -0.188 4.552 4.740 0.000 0.000 0.249 124 N C -0.790 174.634 175.510 -0.143 0.000 1.103 124 N CA 1.112 54.095 53.050 -0.112 0.000 0.707 124 N CB -1.400 37.012 38.487 -0.126 0.000 1.043 124 N HN 0.736 nan 8.380 nan 0.000 0.553 125 F N 1.208 121.166 119.950 0.013 0.000 2.445 125 F HA 0.304 4.831 4.527 0.000 0.000 0.359 125 F C -1.412 174.389 175.800 0.002 0.000 1.101 125 F CA -1.911 56.088 58.000 -0.001 0.000 1.177 125 F CB 0.530 39.509 39.000 -0.036 0.000 1.110 125 F HN -0.144 nan 8.300 nan 0.000 0.522 126 P HA 0.061 nan 4.420 nan 0.000 0.268 126 P C 0.160 177.505 177.300 0.076 0.000 1.205 126 P CA 0.096 63.253 63.100 0.095 0.000 0.771 126 P CB 0.951 32.692 31.700 0.068 0.000 0.858 127 A N 3.683 126.534 122.820 0.053 0.000 2.024 127 A HA -0.206 4.114 4.320 0.000 0.000 0.220 127 A C 1.515 179.100 177.584 0.002 0.000 1.164 127 A CA 1.871 53.927 52.037 0.030 0.000 0.643 127 A CB -1.005 18.011 19.000 0.027 0.000 0.806 127 A HN 0.708 nan 8.150 nan 0.000 0.451 128 N N -0.083 118.616 118.700 -0.001 0.000 2.270 128 N HA 0.173 4.913 4.740 0.000 0.000 0.198 128 N C 0.661 176.143 175.510 -0.045 0.000 1.117 128 N CA 0.581 53.618 53.050 -0.021 0.000 0.845 128 N CB -0.599 37.880 38.487 -0.013 0.000 0.980 128 N HN 0.244 nan 8.380 nan 0.000 0.486 129 G N 1.277 110.049 108.800 -0.048 0.000 2.562 129 G HA2 0.283 4.243 3.960 0.000 0.000 0.275 129 G HA3 0.283 4.243 3.960 0.000 0.000 0.275 129 G C -1.328 173.454 174.900 -0.197 0.000 1.196 129 G CA -1.162 43.873 45.100 -0.109 0.000 0.908 129 G HN -0.009 nan 8.290 nan 0.000 0.524 130 P HA -0.101 nan 4.420 nan 0.000 0.219 130 P C 1.808 178.908 177.300 -0.334 0.000 1.146 130 P CA 0.639 63.514 63.100 -0.375 0.000 0.808 130 P CB 0.207 31.563 31.700 -0.573 0.000 0.779 131 V N -0.043 119.651 119.914 -0.366 0.000 2.283 131 V HA -0.167 3.953 4.120 0.000 0.000 0.243 131 V C 2.658 178.598 176.094 -0.257 0.000 1.039 131 V CA 1.673 63.750 62.300 -0.371 0.000 1.016 131 V CB -1.018 30.384 31.823 -0.702 0.000 0.650 131 V HN 0.012 nan 8.190 nan 0.000 0.449 132 M N -0.607 118.881 119.600 -0.186 0.000 2.319 132 M HA -0.027 4.453 4.480 0.000 0.000 0.265 132 M C 1.929 178.169 176.300 -0.100 0.000 1.068 132 M CA 1.230 56.470 55.300 -0.099 0.000 1.118 132 M CB -0.983 31.597 32.600 -0.034 0.000 1.395 132 M HN 0.324 nan 8.290 nan 0.000 0.435 133 Q N 0.690 120.420 119.800 -0.118 0.000 2.403 133 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 133 Q C -0.096 175.833 176.000 -0.118 0.000 0.932 133 Q CA 0.087 55.827 55.803 -0.104 0.000 0.945 133 Q CB 0.171 28.851 28.738 -0.096 0.000 1.045 133 Q HN 0.468 nan 8.270 nan 0.000 0.511 134 K N 1.006 121.315 120.400 -0.152 0.000 3.393 134 K HA -0.167 4.153 4.320 0.000 0.000 0.272 134 K C 0.224 176.740 176.600 -0.140 0.000 1.004 134 K CA 0.152 56.339 56.287 -0.166 0.000 0.764 134 K CB -0.499 31.906 32.500 -0.158 0.000 1.373 134 K HN 0.077 nan 8.250 nan 0.000 0.458 135 R N -0.507 119.900 120.500 -0.155 0.000 2.397 135 R HA 0.017 4.357 4.340 0.000 0.000 0.241 135 R C 0.666 176.887 176.300 -0.132 0.000 0.914 135 R CA 0.551 56.573 56.100 -0.131 0.000 1.071 135 R CB 0.290 30.507 30.300 -0.138 0.000 1.116 135 R HN 0.518 nan 8.270 nan 0.000 0.524 136 T N -2.137 112.325 114.554 -0.153 0.000 2.884 136 T HA 0.295 4.645 4.350 0.000 0.000 0.298 136 T C 1.393 176.029 174.700 -0.108 0.000 0.998 136 T CA -0.539 61.472 62.100 -0.148 0.000 1.124 136 T CB 1.911 70.661 68.868 -0.196 0.000 0.931 136 T HN -0.219 nan 8.240 nan 0.000 0.531 137 V N 2.534 122.397 119.914 -0.085 0.000 2.490 137 V HA 0.308 4.428 4.120 0.000 0.000 0.238 137 V C 0.744 176.837 176.094 -0.002 0.000 1.056 137 V CA 1.178 63.461 62.300 -0.029 0.000 1.075 137 V CB -0.650 31.161 31.823 -0.020 0.000 0.746 137 V HN 1.162 nan 8.190 nan 0.000 0.479 138 K N -1.910 118.480 120.400 -0.016 0.000 2.685 138 K HA 0.213 4.533 4.320 0.000 0.000 0.290 138 K C -2.109 174.530 176.600 0.065 0.000 1.018 138 K CA -0.852 55.465 56.287 0.050 0.000 0.860 138 K CB 0.536 33.128 32.500 0.154 0.000 1.498 138 K HN 0.027 nan 8.250 nan 0.000 0.390 139 W N 1.799 123.208 121.300 0.181 0.000 2.261 139 W HA 0.238 4.898 4.660 0.000 0.000 0.323 139 W C 0.475 177.086 176.519 0.153 0.000 1.243 139 W CA -0.211 57.231 57.345 0.162 0.000 1.210 139 W CB 0.847 30.395 29.460 0.148 0.000 1.149 139 W HN 0.323 nan 8.180 nan 0.000 0.562 140 E N 2.717 123.151 120.200 0.390 0.000 2.371 140 E HA 0.213 4.563 4.350 0.000 0.000 0.257 140 E C -1.985 174.674 176.600 0.099 0.000 1.134 140 E CA -1.664 54.858 56.400 0.203 0.000 0.919 140 E CB -0.121 29.666 29.700 0.146 0.000 1.025 140 E HN 0.017 nan 8.360 nan 0.000 0.438 141 P HA 0.011 nan 4.420 nan 0.000 0.270 141 P C -0.632 176.633 177.300 -0.059 0.000 1.223 141 P CA 0.179 63.172 63.100 -0.177 0.000 0.785 141 P CB 0.631 32.105 31.700 -0.376 0.000 0.923 142 S N -0.948 114.742 115.700 -0.016 0.000 2.638 142 S HA 0.696 5.166 4.470 0.000 0.000 0.274 142 S C -1.168 173.462 174.600 0.049 0.000 1.157 142 S CA -0.648 57.539 58.200 -0.021 0.000 0.826 142 S CB 1.246 64.380 63.200 -0.111 0.000 1.139 142 S HN 0.223 nan 8.310 nan 0.000 0.474 143 T N 1.389 115.968 114.554 0.041 0.000 2.892 143 T HA 0.426 4.776 4.350 0.000 0.000 0.311 143 T C -0.818 173.943 174.700 0.102 0.000 1.033 143 T CA -0.419 61.737 62.100 0.094 0.000 0.991 143 T CB 1.008 69.925 68.868 0.081 0.000 0.981 143 T HN 0.703 nan 8.240 nan 0.000 0.457 144 E N 2.603 122.884 120.200 0.137 0.000 2.313 144 E HA 0.291 4.641 4.350 0.000 0.000 0.276 144 E C -0.698 175.916 176.600 0.024 0.000 1.031 144 E CA -0.695 55.755 56.400 0.084 0.000 0.857 144 E CB 0.540 30.339 29.700 0.165 0.000 1.040 144 E HN 0.146 nan 8.360 nan 0.000 0.408 145 K N 3.647 124.038 120.400 -0.015 0.000 2.263 145 K HA 0.344 4.664 4.320 0.000 0.000 0.272 145 K C -1.176 175.245 176.600 -0.299 0.000 1.033 145 K CA -0.393 55.776 56.287 -0.197 0.000 0.884 145 K CB 0.988 33.476 32.500 -0.019 0.000 1.107 145 K HN 0.327 nan 8.250 nan 0.000 0.460 146 L N 4.880 125.705 121.223 -0.664 0.000 2.322 146 L HA 0.571 4.911 4.340 0.000 0.000 0.281 146 L C -0.876 175.628 176.870 -0.611 0.000 1.014 146 L CA -0.794 53.695 54.840 -0.585 0.000 0.815 146 L CB 0.638 42.268 42.059 -0.715 0.000 1.247 146 L HN 0.555 nan 8.230 nan 0.000 0.421 147 Y N 0.576 120.609 120.300 -0.444 0.000 2.571 147 Y HA 0.783 5.333 4.550 0.000 0.000 0.341 147 Y C -0.937 174.881 175.900 -0.137 0.000 1.076 147 Y CA -1.672 56.279 58.100 -0.248 0.000 1.029 147 Y CB 0.726 39.144 38.460 -0.069 0.000 1.308 147 Y HN 0.167 nan 8.280 nan 0.000 0.461 148 V N 3.379 123.286 119.914 -0.012 0.000 2.649 148 V HA 0.604 4.724 4.120 0.000 0.000 0.292 148 V C -0.170 175.920 176.094 -0.006 0.000 1.055 148 V CA -0.406 61.841 62.300 -0.087 0.000 1.023 148 V CB 1.281 33.078 31.823 -0.042 0.000 0.992 148 V HN 0.839 nan 8.190 nan 0.000 0.480 149 R N 2.687 123.145 120.500 -0.071 0.000 2.536 149 R HA 0.316 4.656 4.340 0.000 0.000 0.269 149 R C -1.149 175.133 176.300 -0.031 0.000 1.113 149 R CA -0.469 55.625 56.100 -0.011 0.000 0.948 149 R CB 1.147 31.455 30.300 0.015 0.000 1.237 149 R HN 0.747 nan 8.270 nan 0.000 0.441 150 D N 3.183 123.581 120.400 -0.005 0.000 2.772 150 D HA -0.174 4.466 4.640 0.000 0.000 0.233 150 D C 0.738 177.033 176.300 -0.007 0.000 1.143 150 D CA 2.133 56.130 54.000 -0.005 0.000 0.700 150 D CB -1.103 39.693 40.800 -0.007 0.000 1.076 150 D HN 1.083 nan 8.370 nan 0.000 0.430 151 G N -2.229 106.566 108.800 -0.008 0.000 2.189 151 G HA2 -0.225 3.735 3.960 0.000 0.000 0.267 151 G HA3 -0.225 3.735 3.960 0.000 0.000 0.267 151 G C 0.528 175.431 174.900 0.005 0.000 0.975 151 G CA 1.400 46.501 45.100 0.002 0.000 0.644 151 G HN 1.316 nan 8.290 nan 0.000 0.537 152 V N -3.192 116.698 119.914 -0.041 0.000 3.182 152 V HA 0.940 5.060 4.120 0.000 0.000 0.311 152 V C 0.003 175.936 176.094 -0.268 0.000 1.221 152 V CA -1.370 60.883 62.300 -0.079 0.000 1.060 152 V CB 1.968 33.783 31.823 -0.012 0.000 1.164 152 V HN 0.757 nan 8.190 nan 0.000 0.466 153 L N 1.728 122.693 121.223 -0.430 0.000 2.322 153 L HA 0.705 5.045 4.340 0.000 0.000 0.281 153 L C -0.296 176.433 176.870 -0.234 0.000 1.014 153 L CA -0.241 54.308 54.840 -0.484 0.000 0.815 153 L CB 1.315 42.824 42.059 -0.917 0.000 1.247 153 L HN 0.736 nan 8.230 nan 0.000 0.421 154 K N 3.340 123.484 120.400 -0.428 0.000 2.156 154 K HA 0.821 5.141 4.320 0.000 0.000 0.254 154 K C -0.435 175.934 176.600 -0.384 0.000 0.950 154 K CA -0.645 55.338 56.287 -0.508 0.000 0.849 154 K CB 1.960 33.866 32.500 -0.991 0.000 1.100 154 K HN 0.788 nan 8.250 nan 0.000 0.434 155 G N 2.033 110.731 108.800 -0.170 0.000 2.744 155 G HA2 0.397 4.357 3.960 0.000 0.000 0.286 155 G HA3 0.397 4.357 3.960 0.000 0.000 0.286 155 G C -1.317 173.582 174.900 -0.002 0.000 1.497 155 G CA -0.461 44.643 45.100 0.008 0.000 1.070 155 G HN 0.320 nan 8.290 nan 0.000 0.539 156 D N 0.466 120.906 120.400 0.067 0.000 2.350 156 D HA 0.643 5.284 4.640 0.000 0.000 0.245 156 D C -0.703 175.619 176.300 0.037 0.000 1.036 156 D CA -0.370 53.677 54.000 0.078 0.000 0.848 156 D CB 2.797 43.686 40.800 0.148 0.000 1.307 156 D HN 0.381 nan 8.370 nan 0.000 0.469 157 V N 1.719 121.629 119.914 -0.007 0.000 2.891 157 V HA 0.332 4.452 4.120 0.000 0.000 0.304 157 V C -1.445 174.539 176.094 -0.183 0.000 1.171 157 V CA -0.771 61.467 62.300 -0.102 0.000 0.943 157 V CB 1.982 33.691 31.823 -0.190 0.000 1.037 157 V HN 0.498 nan 8.190 nan 0.000 0.427 158 N N 7.270 125.883 118.700 -0.144 0.000 2.401 158 N HA 0.469 5.209 4.740 0.000 0.000 0.255 158 N C -0.445 174.935 175.510 -0.217 0.000 1.110 158 N CA -0.375 52.590 53.050 -0.142 0.000 0.949 158 N CB 0.635 39.078 38.487 -0.073 0.000 1.110 158 N HN 0.546 nan 8.380 nan 0.000 0.490 159 M N 1.799 121.219 119.600 -0.300 0.000 2.598 159 M HA 0.649 5.129 4.480 0.000 0.000 0.317 159 M C -0.398 175.944 176.300 0.070 0.000 1.201 159 M CA -0.823 54.312 55.300 -0.275 0.000 0.971 159 M CB 1.659 33.760 32.600 -0.832 0.000 1.657 159 M HN 0.437 nan 8.290 nan 0.000 0.470 160 A N 2.645 125.637 122.820 0.286 0.000 2.459 160 A HA 0.762 5.082 4.320 0.000 0.000 0.296 160 A C -1.516 176.307 177.584 0.399 0.000 1.039 160 A CA -0.646 51.576 52.037 0.307 0.000 0.698 160 A CB 1.313 20.404 19.000 0.152 0.000 1.261 160 A HN 0.801 nan 8.150 nan 0.000 0.405 161 L N 2.654 124.004 121.223 0.212 0.000 2.272 161 L HA 0.436 4.776 4.340 0.000 0.000 0.289 161 L C 0.853 177.770 176.870 0.077 0.000 1.032 161 L CA -0.505 54.328 54.840 -0.012 0.000 0.810 161 L CB 1.885 43.790 42.059 -0.256 0.000 1.205 161 L HN 0.857 nan 8.230 nan 0.000 0.422 162 S N 4.272 119.972 115.700 -0.001 0.000 2.564 162 S HA 0.526 4.996 4.470 0.000 0.000 0.278 162 S C -0.310 174.181 174.600 -0.182 0.000 1.333 162 S CA -0.729 57.305 58.200 -0.277 0.000 1.048 162 S CB 0.699 63.798 63.200 -0.169 0.000 0.900 162 S HN 0.430 nan 8.310 nan 0.000 0.505 163 L N 1.265 122.360 121.223 -0.213 0.000 2.334 163 L HA 0.531 4.871 4.340 0.000 0.000 0.272 163 L C 0.364 177.170 176.870 -0.106 0.000 1.020 163 L CA -1.040 53.723 54.840 -0.129 0.000 0.812 163 L CB 1.202 43.200 42.059 -0.102 0.000 1.264 163 L HN 0.637 nan 8.230 nan 0.000 0.439 164 E N 0.954 121.104 120.200 -0.084 0.000 2.351 164 E HA 0.331 4.681 4.350 0.000 0.000 0.266 164 E C 0.740 177.308 176.600 -0.054 0.000 1.031 164 E CA 1.169 57.533 56.400 -0.060 0.000 0.911 164 E CB 0.507 30.175 29.700 -0.053 0.000 0.986 164 E HN 0.694 nan 8.360 nan 0.000 0.446 165 G N 2.699 111.473 108.800 -0.043 0.000 2.157 165 G HA2 -0.016 3.944 3.960 0.000 0.000 0.239 165 G HA3 -0.016 3.944 3.960 0.000 0.000 0.239 165 G C 0.550 175.430 174.900 -0.034 0.000 0.982 165 G CA -0.029 45.051 45.100 -0.034 0.000 0.650 165 G HN 1.440 nan 8.290 nan 0.000 0.527 166 G N -1.717 107.052 108.800 -0.051 0.000 2.629 166 G HA2 0.561 4.521 3.960 0.000 0.000 0.686 166 G HA3 0.561 4.521 3.960 0.000 0.000 0.686 166 G C 1.079 175.941 174.900 -0.063 0.000 1.232 166 G CA 0.967 46.037 45.100 -0.051 0.000 0.803 166 G HN 2.637 nan 8.290 nan 0.000 0.638 167 G N 0.034 108.798 108.800 -0.060 0.000 2.796 167 G HA2 0.376 4.336 3.960 0.000 0.000 0.571 167 G HA3 0.376 4.336 3.960 0.000 0.000 0.571 167 G C -0.518 174.279 174.900 -0.171 0.000 1.370 167 G CA 0.657 45.751 45.100 -0.009 0.000 0.856 167 G HN 2.089 nan 8.290 nan 0.000 0.538 168 H N -1.737 117.381 119.070 0.081 0.000 2.865 168 H HA 0.649 5.205 4.556 0.000 0.000 0.372 168 H C -1.073 174.370 175.328 0.193 0.000 1.173 168 H CA -0.411 55.705 56.048 0.114 0.000 1.147 168 H CB 1.903 31.721 29.762 0.093 0.000 1.805 168 H HN 0.751 nan 8.280 nan 0.000 0.553 169 Y N 2.032 122.433 120.300 0.169 0.000 2.338 169 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 169 Y C -0.851 175.182 175.900 0.221 0.000 0.965 169 Y CA -1.034 57.161 58.100 0.159 0.000 1.208 169 Y CB 0.530 39.050 38.460 0.101 0.000 1.132 169 Y HN 0.480 nan 8.280 nan 0.000 0.469 170 R N 4.170 124.693 120.500 0.038 0.000 2.441 170 R HA 0.483 4.823 4.340 0.000 0.000 0.284 170 R C -1.033 175.170 176.300 -0.162 0.000 1.070 170 R CA -0.253 55.831 56.100 -0.027 0.000 1.047 170 R CB 1.167 31.480 30.300 0.021 0.000 1.016 170 R HN 0.777 nan 8.270 nan 0.000 0.477 171 C N 2.300 121.534 119.300 -0.110 0.000 2.608 171 C HA 0.345 4.805 4.460 0.000 0.000 0.325 171 C C -1.433 173.493 174.990 -0.107 0.000 1.147 171 C CA -0.706 58.175 59.018 -0.229 0.000 1.359 171 C CB 1.465 28.959 27.740 -0.410 0.000 1.912 171 C HN 0.695 nan 8.230 nan 0.000 0.466 172 D N 4.296 124.661 120.400 -0.058 0.000 2.280 172 D HA 0.473 5.113 4.640 0.000 0.000 0.236 172 D C -0.628 175.772 176.300 0.167 0.000 1.082 172 D CA 0.056 54.064 54.000 0.013 0.000 0.834 172 D CB 0.816 41.611 40.800 -0.010 0.000 1.100 172 D HN 0.325 nan 8.370 nan 0.000 0.486 173 F N 1.626 121.465 119.950 -0.184 0.000 2.404 173 F HA 0.387 4.914 4.527 0.000 0.000 0.339 173 F C 0.873 176.583 175.800 -0.149 0.000 1.105 173 F CA -0.719 57.163 58.000 -0.197 0.000 1.087 173 F CB 1.091 39.938 39.000 -0.254 0.000 1.143 173 F HN -0.073 nan 8.300 nan 0.000 0.491 174 K N 2.329 122.718 120.400 -0.017 0.000 2.656 174 K HA 0.421 4.741 4.320 0.000 0.000 0.241 174 K C -1.031 175.480 176.600 -0.148 0.000 0.967 174 K CA -0.456 55.798 56.287 -0.055 0.000 0.946 174 K CB 1.835 34.311 32.500 -0.041 0.000 1.164 174 K HN 0.542 nan 8.250 nan 0.000 0.459 175 T N 1.073 115.497 114.554 -0.216 0.000 2.888 175 T HA 0.397 4.747 4.350 0.000 0.000 0.284 175 T C -0.271 174.161 174.700 -0.446 0.000 1.017 175 T CA -0.532 61.332 62.100 -0.393 0.000 1.022 175 T CB 1.707 70.166 68.868 -0.681 0.000 1.013 175 T HN 0.252 nan 8.240 nan 0.000 0.465 176 T N 2.862 117.182 114.554 -0.389 0.000 2.809 176 T HA 0.483 4.833 4.350 0.000 0.000 0.284 176 T C -1.233 173.355 174.700 -0.186 0.000 0.992 176 T CA -0.498 61.448 62.100 -0.257 0.000 0.957 176 T CB 0.280 69.081 68.868 -0.111 0.000 0.942 176 T HN 0.411 nan 8.240 nan 0.000 0.439 177 Y N 2.141 122.510 120.300 0.115 0.000 2.331 177 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 177 Y C 0.665 176.730 175.900 0.275 0.000 0.992 177 Y CA -0.989 57.305 58.100 0.324 0.000 1.121 177 Y CB 1.246 39.919 38.460 0.355 0.000 1.184 177 Y HN 0.333 nan 8.280 nan 0.000 0.469 178 K N 2.652 123.362 120.400 0.517 0.000 2.559 178 K HA 0.682 5.002 4.320 0.000 0.000 0.249 178 K C -0.674 176.114 176.600 0.313 0.000 0.958 178 K CA -0.714 55.784 56.287 0.352 0.000 0.901 178 K CB 1.735 34.346 32.500 0.185 0.000 1.124 178 K HN 0.752 nan 8.250 nan 0.000 0.437 179 A N 2.499 125.436 122.820 0.195 0.000 2.445 179 A HA 0.084 4.404 4.320 0.000 0.000 0.242 179 A C 0.462 178.021 177.584 -0.042 0.000 1.075 179 A CA -0.034 51.948 52.037 -0.092 0.000 0.777 179 A CB 0.242 18.936 19.000 -0.512 0.000 1.013 179 A HN 0.788 nan 8.150 nan 0.000 0.493 180 K N 0.353 120.709 120.400 -0.072 0.000 2.505 180 K HA 0.038 4.358 4.320 0.000 0.000 0.192 180 K C 0.169 176.726 176.600 -0.070 0.000 1.025 180 K CA 0.761 57.014 56.287 -0.057 0.000 1.086 180 K CB -0.180 32.284 32.500 -0.060 0.000 0.840 180 K HN 0.762 nan 8.250 nan 0.000 0.514 181 K N -2.077 118.262 120.400 -0.102 0.000 2.579 181 K HA 0.266 4.586 4.320 0.000 0.000 0.284 181 K C -0.894 175.641 176.600 -0.109 0.000 0.990 181 K CA -0.978 55.255 56.287 -0.090 0.000 0.880 181 K CB 1.313 33.759 32.500 -0.090 0.000 1.488 181 K HN -0.299 nan 8.250 nan 0.000 0.425 182 V N 2.001 121.868 119.914 -0.079 0.000 2.529 182 V HA 0.235 4.355 4.120 0.000 0.000 0.292 182 V C 0.240 176.270 176.094 -0.107 0.000 1.028 182 V CA -0.111 62.145 62.300 -0.074 0.000 1.074 182 V CB 0.334 32.131 31.823 -0.044 0.000 0.958 182 V HN 0.585 nan 8.190 nan 0.000 0.481 183 V N 2.431 122.266 119.914 -0.131 0.000 3.130 183 V HA 0.586 4.706 4.120 0.000 0.000 0.310 183 V C -0.451 175.588 176.094 -0.091 0.000 1.158 183 V CA -1.172 61.030 62.300 -0.164 0.000 1.029 183 V CB 1.912 33.530 31.823 -0.342 0.000 1.057 183 V HN 0.726 nan 8.190 nan 0.000 0.436 184 Q N 1.353 121.104 119.800 -0.082 0.000 2.364 184 Q HA 0.455 4.795 4.340 0.000 0.000 0.267 184 Q C -0.946 175.056 176.000 0.003 0.000 0.999 184 Q CA -0.039 55.741 55.803 -0.038 0.000 0.886 184 Q CB 1.146 29.856 28.738 -0.046 0.000 1.243 184 Q HN 0.625 nan 8.270 nan 0.000 0.415 185 L N 5.281 126.516 121.223 0.021 0.000 2.289 185 L HA 0.457 4.797 4.340 0.000 0.000 0.285 185 L C -1.863 175.006 176.870 -0.001 0.000 1.049 185 L CA -2.010 52.850 54.840 0.033 0.000 0.804 185 L CB 0.726 42.795 42.059 0.016 0.000 1.195 185 L HN 0.454 nan 8.230 nan 0.000 0.428 186 P HA 0.218 nan 4.420 nan 0.000 0.279 186 P C -1.094 176.235 177.300 0.049 0.000 1.252 186 P CA -0.580 62.514 63.100 -0.010 0.000 0.811 186 P CB 1.366 33.044 31.700 -0.037 0.000 1.035 187 D N -0.240 120.204 120.400 0.073 0.000 2.411 187 D HA 0.091 4.731 4.640 0.000 0.000 0.251 187 D C -0.152 176.270 176.300 0.204 0.000 1.201 187 D CA -0.070 54.002 54.000 0.119 0.000 0.996 187 D CB 0.212 41.071 40.800 0.099 0.000 1.101 187 D HN 0.346 nan 8.370 nan 0.000 0.504 188 Y N 1.923 122.245 120.300 0.037 0.000 2.721 188 Y HA -0.050 4.500 4.550 0.000 0.000 0.329 188 Y C 0.731 176.548 175.900 -0.138 0.000 1.211 188 Y CA 0.856 58.917 58.100 -0.064 0.000 1.512 188 Y CB -0.076 38.322 38.460 -0.104 0.000 1.249 188 Y HN 0.324 nan 8.280 nan 0.000 0.549 189 H N 3.759 122.455 119.070 -0.622 0.000 2.947 189 H HA 0.503 5.059 4.556 0.000 0.000 0.290 189 H C -1.930 172.743 175.328 -1.091 0.000 1.430 189 H CA -1.298 54.346 56.048 -0.674 0.000 1.189 189 H CB 0.892 30.515 29.762 -0.232 0.000 1.875 189 H HN 0.488 nan 8.280 nan 0.000 0.568 190 F N -0.581 119.199 119.950 -0.283 0.000 2.593 190 F HA 0.591 5.118 4.527 0.000 0.000 0.320 190 F C -0.483 174.995 175.800 -0.537 0.000 1.060 190 F CA -1.125 56.592 58.000 -0.472 0.000 0.940 190 F CB 2.499 41.175 39.000 -0.540 0.000 1.268 190 F HN 0.259 nan 8.300 nan 0.000 0.475 191 V N 1.621 121.404 119.914 -0.219 0.000 2.524 191 V HA 0.279 4.399 4.120 0.000 0.000 0.297 191 V C -1.054 174.883 176.094 -0.261 0.000 1.035 191 V CA -0.843 61.278 62.300 -0.300 0.000 0.867 191 V CB 1.585 33.206 31.823 -0.336 0.000 1.004 191 V HN 0.628 nan 8.190 nan 0.000 0.426 192 D N 3.512 123.818 120.400 -0.157 0.000 2.345 192 D HA 0.417 5.057 4.640 0.000 0.000 0.247 192 D C -0.213 175.930 176.300 -0.262 0.000 1.108 192 D CA 0.203 54.158 54.000 -0.075 0.000 0.894 192 D CB 0.726 41.531 40.800 0.009 0.000 1.203 192 D HN 0.525 nan 8.370 nan 0.000 0.430 193 H N 0.699 119.754 119.070 -0.026 0.000 2.865 193 H HA 0.357 4.913 4.556 0.000 0.000 0.372 193 H C -0.795 174.585 175.328 0.087 0.000 1.173 193 H CA -0.479 55.572 56.048 0.006 0.000 1.147 193 H CB 2.211 31.960 29.762 -0.023 0.000 1.805 193 H HN 0.379 nan 8.280 nan 0.000 0.553 194 H N 1.424 120.601 119.070 0.179 0.000 3.221 194 H HA 0.263 4.819 4.556 0.000 0.000 0.324 194 H C -1.486 173.961 175.328 0.198 0.000 1.212 194 H CA -0.372 55.775 56.048 0.165 0.000 1.624 194 H CB 0.204 30.056 29.762 0.151 0.000 1.899 194 H HN 0.587 nan 8.280 nan 0.000 0.538 195 I N 3.445 124.253 120.570 0.395 0.000 2.392 195 I HA 0.374 4.544 4.170 0.000 0.000 0.295 195 I C -0.728 175.550 176.117 0.269 0.000 0.985 195 I CA -0.215 61.253 61.300 0.280 0.000 1.221 195 I CB 0.713 38.866 38.000 0.255 0.000 1.366 195 I HN 0.582 nan 8.210 nan 0.000 0.467 196 E N 7.192 127.504 120.200 0.187 0.000 2.304 196 E HA 0.394 4.744 4.350 0.000 0.000 0.277 196 E C -1.217 175.484 176.600 0.167 0.000 0.898 196 E CA -0.651 55.836 56.400 0.144 0.000 0.764 196 E CB 2.636 32.318 29.700 -0.029 0.000 1.216 196 E HN 0.499 nan 8.360 nan 0.000 0.419 197 I N 3.826 124.506 120.570 0.183 0.000 2.322 197 I HA 0.064 4.234 4.170 0.000 0.000 0.292 197 I C 1.211 177.384 176.117 0.094 0.000 1.060 197 I CA -0.211 61.194 61.300 0.175 0.000 1.309 197 I CB 0.530 38.657 38.000 0.210 0.000 1.415 197 I HN 0.353 nan 8.210 nan 0.000 0.492 198 K N 3.754 124.168 120.400 0.024 0.000 2.243 198 K HA 0.073 4.393 4.320 0.000 0.000 0.201 198 K C 0.505 177.071 176.600 -0.056 0.000 1.051 198 K CA 0.507 56.740 56.287 -0.090 0.000 0.970 198 K CB 0.136 32.456 32.500 -0.300 0.000 0.755 198 K HN 0.747 nan 8.250 nan 0.000 0.465 199 S N -0.097 115.591 115.700 -0.020 0.000 2.567 199 S HA 0.541 5.011 4.470 0.000 0.000 0.270 199 S C -1.195 173.362 174.600 -0.072 0.000 1.152 199 S CA -1.028 57.112 58.200 -0.099 0.000 0.835 199 S CB 1.550 64.683 63.200 -0.112 0.000 1.115 199 S HN 0.455 nan 8.310 nan 0.000 0.459 200 H N -1.374 117.557 119.070 -0.232 0.000 3.060 200 H HA 0.670 5.226 4.556 0.000 0.000 0.330 200 H C -1.552 173.555 175.328 -0.367 0.000 1.305 200 H CA -0.744 55.086 56.048 -0.362 0.000 1.209 200 H CB 0.138 29.518 29.762 -0.636 0.000 1.913 200 H HN 0.646 nan 8.280 nan 0.000 0.534 201 D N 0.603 120.866 120.400 -0.229 0.000 2.451 201 D HA 0.132 4.772 4.640 0.000 0.000 0.259 201 D C 1.209 177.412 176.300 -0.161 0.000 1.201 201 D CA -0.834 53.045 54.000 -0.201 0.000 1.028 201 D CB 1.032 41.756 40.800 -0.126 0.000 1.095 201 D HN 0.702 nan 8.370 nan 0.000 0.539 202 K N -0.610 119.720 120.400 -0.116 0.000 2.052 202 K HA -0.237 4.083 4.320 0.000 0.000 0.215 202 K C 0.742 177.330 176.600 -0.019 0.000 1.053 202 K CA 2.227 58.476 56.287 -0.062 0.000 0.934 202 K CB -0.216 32.258 32.500 -0.043 0.000 0.717 202 K HN 0.640 nan 8.250 nan 0.000 0.450 203 D N -1.879 118.519 120.400 -0.004 0.000 2.388 203 D HA -0.057 4.583 4.640 0.000 0.000 0.221 203 D C -0.464 175.938 176.300 0.168 0.000 1.133 203 D CA -0.321 53.726 54.000 0.077 0.000 0.831 203 D CB -0.309 40.507 40.800 0.027 0.000 0.962 203 D HN 0.360 nan 8.370 nan 0.000 0.502 204 Y N -0.367 119.884 120.300 -0.081 0.000 4.409 204 Y HA -0.312 4.238 4.550 0.000 0.000 0.228 204 Y C 1.766 177.586 175.900 -0.134 0.000 1.108 204 Y CA 0.597 58.582 58.100 -0.192 0.000 1.955 204 Y CB -2.608 35.675 38.460 -0.296 0.000 1.615 204 Y HN 0.031 nan 8.280 nan 0.000 0.665 205 S N -0.410 115.305 115.700 0.026 0.000 2.423 205 S HA -0.056 4.414 4.470 0.000 0.000 0.231 205 S C 0.755 175.361 174.600 0.011 0.000 1.014 205 S CA 0.993 59.215 58.200 0.037 0.000 0.965 205 S CB -0.034 63.176 63.200 0.017 0.000 0.785 205 S HN 0.442 nan 8.310 nan 0.000 0.495 206 N N 0.832 119.503 118.700 -0.048 0.000 2.346 206 N HA 0.476 5.216 4.740 0.000 0.000 0.289 206 N C -1.522 173.916 175.510 -0.120 0.000 1.027 206 N CA -0.107 52.904 53.050 -0.065 0.000 0.864 206 N CB 2.421 40.873 38.487 -0.060 0.000 1.370 206 N HN -0.098 nan 8.380 nan 0.000 0.481 207 V N 2.075 121.915 119.914 -0.123 0.000 2.760 207 V HA 0.379 4.499 4.120 0.000 0.000 0.309 207 V C -0.254 175.811 176.094 -0.048 0.000 1.077 207 V CA -0.983 61.233 62.300 -0.139 0.000 0.910 207 V CB 2.530 34.142 31.823 -0.351 0.000 1.008 207 V HN 0.633 nan 8.190 nan 0.000 0.424 208 N N 3.685 122.388 118.700 0.005 0.000 2.476 208 N HA 0.497 5.237 4.740 0.000 0.000 0.257 208 N C -1.664 173.942 175.510 0.161 0.000 0.970 208 N CA -0.425 52.666 53.050 0.068 0.000 0.938 208 N CB 1.747 40.279 38.487 0.075 0.000 1.144 208 N HN 0.555 nan 8.380 nan 0.000 0.500 209 L N 3.861 125.193 121.223 0.181 0.000 2.329 209 L HA 0.514 4.854 4.340 0.000 0.000 0.279 209 L C -1.228 175.808 176.870 0.278 0.000 1.014 209 L CA -0.367 54.626 54.840 0.254 0.000 0.814 209 L CB 1.278 43.479 42.059 0.238 0.000 1.257 209 L HN 0.592 nan 8.230 nan 0.000 0.424 210 H N 2.442 121.556 119.070 0.074 0.000 2.747 210 H HA 0.729 5.285 4.556 0.000 0.000 0.371 210 H C -1.181 174.193 175.328 0.077 0.000 1.161 210 H CA -0.735 55.339 56.048 0.044 0.000 1.167 210 H CB 1.820 31.587 29.762 0.009 0.000 1.732 210 H HN 0.610 nan 8.280 nan 0.000 0.544 211 E N 1.072 121.379 120.200 0.178 0.000 2.335 211 E HA 0.214 4.564 4.350 0.000 0.000 0.280 211 E C -1.710 175.029 176.600 0.232 0.000 0.918 211 E CA -0.795 55.724 56.400 0.199 0.000 0.765 211 E CB 1.904 31.723 29.700 0.197 0.000 1.218 211 E HN 0.604 nan 8.360 nan 0.000 0.425 212 H N 2.002 121.153 119.070 0.136 0.000 2.547 212 H HA 0.755 5.311 4.556 0.000 0.000 0.342 212 H C -1.834 173.565 175.328 0.117 0.000 1.048 212 H CA -0.267 55.853 56.048 0.120 0.000 1.204 212 H CB 1.521 31.353 29.762 0.117 0.000 1.493 212 H HN 0.542 nan 8.280 nan 0.000 0.511 213 A N 4.587 127.438 122.820 0.052 0.000 2.422 213 A HA 0.635 4.955 4.320 0.000 0.000 0.302 213 A C -1.146 176.323 177.584 -0.193 0.000 1.041 213 A CA -0.754 51.176 52.037 -0.178 0.000 0.708 213 A CB 1.389 20.297 19.000 -0.154 0.000 1.257 213 A HN 0.764 nan 8.150 nan 0.000 0.414 214 E N 0.798 120.841 120.200 -0.263 0.000 2.275 214 E HA 0.576 4.926 4.350 0.000 0.000 0.270 214 E C -0.528 175.971 176.600 -0.168 0.000 0.882 214 E CA -0.808 55.494 56.400 -0.164 0.000 0.758 214 E CB 2.388 32.027 29.700 -0.102 0.000 1.195 214 E HN 0.893 nan 8.360 nan 0.000 0.419 215 A N 2.523 125.168 122.820 -0.293 0.000 2.293 215 A HA 0.699 5.019 4.320 0.000 0.000 0.302 215 A C -0.778 176.764 177.584 -0.069 0.000 1.119 215 A CA -0.243 51.564 52.037 -0.383 0.000 0.823 215 A CB 0.185 18.564 19.000 -1.035 0.000 1.097 215 A HN 0.796 nan 8.150 nan 0.000 0.491 216 H N -2.317 116.759 119.070 0.008 0.000 3.042 216 H HA 0.613 5.169 4.556 0.000 0.000 0.346 216 H C -0.061 175.432 175.328 0.274 0.000 1.294 216 H CA -0.221 55.885 56.048 0.098 0.000 1.141 216 H CB 1.172 30.971 29.762 0.062 0.000 1.872 216 H HN 0.434 nan 8.280 nan 0.000 0.541 217 S N -0.579 115.327 115.700 0.344 0.000 2.589 217 S HA 0.240 4.710 4.470 0.000 0.000 0.235 217 S C -0.002 174.838 174.600 0.400 0.000 1.051 217 S CA -0.291 58.126 58.200 0.361 0.000 0.978 217 S CB 0.133 63.458 63.200 0.208 0.000 0.929 217 S HN 0.519 nan 8.310 nan 0.000 0.523 218 E N 1.027 121.409 120.200 0.303 0.000 2.165 218 E HA 0.702 5.052 4.350 0.000 0.000 0.266 218 E C -1.695 174.968 176.600 0.105 0.000 0.889 218 E CA -0.326 56.191 56.400 0.195 0.000 0.756 218 E CB 1.557 31.328 29.700 0.117 0.000 1.131 218 E HN 0.165 nan 8.360 nan 0.000 0.411 219 L N 3.921 125.170 121.223 0.043 0.000 2.346 219 L HA 0.579 4.919 4.340 0.000 0.000 0.274 219 L C -1.930 174.913 176.870 -0.044 0.000 1.007 219 L CA -1.831 52.961 54.840 -0.080 0.000 0.818 219 L CB 0.797 42.704 42.059 -0.253 0.000 1.284 219 L HN 0.490 nan 8.230 nan 0.000 0.424 220 P HA 0.450 nan 4.420 nan 0.000 0.272 220 P C -0.498 176.749 177.300 -0.089 0.000 1.223 220 P CA -0.573 62.475 63.100 -0.087 0.000 0.784 220 P CB 0.586 32.247 31.700 -0.065 0.000 0.923 221 R N 0.000 120.419 120.500 -0.135 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 56.011 56.100 -0.148 0.000 0.921 221 R CB 0.000 30.139 30.300 -0.268 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535