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 3mla_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRNI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 R N 1.779 122.228 120.500 -0.084 0.000 2.484 2 R HA 0.188 4.537 4.340 0.013 0.000 0.293 2 R C -0.555 175.660 176.300 -0.142 0.000 1.023 2 R CA 0.198 56.240 56.100 -0.097 0.000 1.037 2 R CB 0.281 30.523 30.300 -0.097 0.000 0.951 2 R HN 0.374 nan 8.270 nan 0.000 0.418 3 K N 4.142 124.486 120.400 -0.094 0.000 2.284 3 K HA 0.272 4.600 4.320 0.013 0.000 0.287 3 K C -0.240 176.290 176.600 -0.115 0.000 1.081 3 K CA 0.096 56.350 56.287 -0.055 0.000 0.910 3 K CB 0.659 33.113 32.500 -0.076 0.000 1.088 3 K HN 0.404 nan 8.250 nan 0.000 0.478 4 I N 1.843 122.315 120.570 -0.163 0.000 2.465 4 I HA 0.251 4.429 4.170 0.013 0.000 0.291 4 I C 0.569 176.608 176.117 -0.130 0.000 1.014 4 I CA -0.888 60.231 61.300 -0.303 0.000 1.093 4 I CB 2.066 39.606 38.000 -0.768 0.000 1.267 4 I HN 0.611 nan 8.210 nan 0.000 0.431 5 G N 6.721 115.462 108.800 -0.099 0.000 2.420 5 G HA2 0.593 4.561 3.960 0.013 0.000 0.284 5 G HA3 0.593 4.561 3.960 0.013 0.000 0.284 5 G C -0.543 174.310 174.900 -0.078 0.000 1.177 5 G CA -0.320 44.768 45.100 -0.021 0.000 0.841 5 G HN 0.361 nan 8.290 nan 0.000 0.527 6 I N 1.776 122.302 120.570 -0.074 0.000 2.436 6 I HA 0.400 4.578 4.170 0.013 0.000 0.289 6 I C -0.549 175.354 176.117 -0.357 0.000 1.010 6 I CA -0.734 60.481 61.300 -0.141 0.000 1.098 6 I CB 1.687 39.640 38.000 -0.078 0.000 1.266 6 I HN 0.382 nan 8.210 nan 0.000 0.434 7 I N 5.125 125.490 120.570 -0.342 0.000 2.439 7 I HA 0.646 4.825 4.170 0.013 0.000 0.283 7 I C -0.063 175.987 176.117 -0.112 0.000 1.023 7 I CA -0.124 60.968 61.300 -0.345 0.000 1.100 7 I CB 1.514 39.240 38.000 -0.456 0.000 1.238 7 I HN 0.643 nan 8.210 nan 0.000 0.445 8 G N 4.042 112.748 108.800 -0.156 0.000 2.471 8 G HA2 0.857 4.825 3.960 0.013 0.000 0.332 8 G HA3 0.857 4.825 3.960 0.013 0.000 0.332 8 G C -0.494 174.256 174.900 -0.251 0.000 1.176 8 G CA -0.330 44.757 45.100 -0.022 0.000 0.949 8 G HN 1.031 nan 8.290 nan 0.000 0.488 9 G N -1.563 106.990 108.800 -0.412 0.000 2.341 9 G HA2 0.457 4.426 3.960 0.013 0.000 0.293 9 G HA3 0.457 4.426 3.960 0.013 0.000 0.293 9 G C 0.536 175.047 174.900 -0.648 0.000 1.298 9 G CA 0.848 45.552 45.100 -0.660 0.000 0.868 9 G HN 1.295 nan 8.290 nan 0.000 0.540 10 T N -2.456 111.818 114.554 -0.466 0.000 3.067 10 T HA 0.286 4.644 4.350 0.013 0.000 0.257 10 T C 1.095 175.744 174.700 -0.086 0.000 1.105 10 T CA 1.109 63.097 62.100 -0.186 0.000 1.104 10 T CB -0.353 68.475 68.868 -0.067 0.000 0.925 10 T HN 1.467 nan 8.240 nan 0.000 0.498 11 F N 1.771 121.669 119.950 -0.087 0.000 2.667 11 F HA -0.122 4.414 4.527 0.014 0.000 0.250 11 F C 0.130 175.934 175.800 0.006 0.000 1.029 11 F CA 0.211 58.117 58.000 -0.156 0.000 0.944 11 F CB -1.715 37.166 39.000 -0.198 0.000 0.994 11 F HN 0.279 nan 8.300 nan 0.000 0.842 12 D N 1.465 121.975 120.400 0.183 0.000 2.772 12 D HA 0.276 4.924 4.640 0.013 0.000 0.326 12 D C -2.580 173.790 176.300 0.116 0.000 1.207 12 D CA -1.566 52.570 54.000 0.227 0.000 0.777 12 D CB 1.040 41.945 40.800 0.175 0.000 1.169 12 D HN 0.060 nan 8.370 nan 0.000 0.506 13 P HA 0.469 nan 4.420 nan 0.000 0.285 13 P C -2.886 174.591 177.300 0.296 0.000 1.285 13 P CA -1.815 61.433 63.100 0.247 0.000 0.854 13 P CB 1.188 33.033 31.700 0.242 0.000 1.180 14 P HA 0.161 nan 4.420 nan 0.000 0.275 14 P C -0.725 176.719 177.300 0.240 0.000 1.228 14 P CA 0.622 63.857 63.100 0.225 0.000 0.786 14 P CB 0.229 31.915 31.700 -0.024 0.000 0.927 15 H N -1.718 117.618 119.070 0.444 0.000 2.947 15 H HA 0.329 4.894 4.556 0.014 0.000 0.290 15 H C 0.561 175.974 175.328 0.142 0.000 1.430 15 H CA -0.829 55.286 56.048 0.113 0.000 1.189 15 H CB -0.343 29.443 29.762 0.041 0.000 1.875 15 H HN 0.199 nan 8.280 nan 0.000 0.568 16 Y N -0.086 120.406 120.300 0.321 0.000 2.333 16 Y HA -0.138 4.419 4.550 0.013 0.000 0.290 16 Y C 2.599 178.625 175.900 0.210 0.000 1.144 16 Y CA 0.640 58.857 58.100 0.194 0.000 1.228 16 Y CB -0.137 38.381 38.460 0.098 0.000 0.985 16 Y HN 0.876 nan 8.280 nan 0.000 0.542 17 G N -0.408 108.728 108.800 0.560 0.000 2.446 17 G HA2 -0.286 3.682 3.960 0.013 0.000 0.217 17 G HA3 -0.286 3.682 3.960 0.013 0.000 0.217 17 G C 0.937 175.970 174.900 0.221 0.000 1.168 17 G CA 1.384 46.705 45.100 0.368 0.000 0.771 17 G HN 0.484 nan 8.290 nan 0.000 0.551 18 H N 0.136 119.319 119.070 0.188 0.000 2.353 18 H HA 0.056 4.621 4.556 0.014 0.000 0.300 18 H C 2.639 178.109 175.328 0.238 0.000 1.090 18 H CA 1.149 57.307 56.048 0.183 0.000 1.327 18 H CB -0.119 29.762 29.762 0.199 0.000 1.383 18 H HN 0.242 nan 8.280 nan 0.000 0.508 19 L N 0.017 121.459 121.223 0.366 0.000 2.056 19 L HA -0.163 4.186 4.340 0.013 0.000 0.207 19 L C 2.223 179.298 176.870 0.342 0.000 1.078 19 L CA 0.795 55.847 54.840 0.354 0.000 0.749 19 L CB -0.405 41.883 42.059 0.381 0.000 0.901 19 L HN 0.251 nan 8.230 nan 0.000 0.433 20 L N -0.272 121.114 121.223 0.271 0.000 2.042 20 L HA -0.249 4.099 4.340 0.013 0.000 0.210 20 L C 2.486 179.521 176.870 0.276 0.000 1.076 20 L CA 1.489 56.460 54.840 0.219 0.000 0.749 20 L CB -0.313 41.800 42.059 0.089 0.000 0.893 20 L HN 0.190 nan 8.230 nan 0.000 0.432 21 I N -0.698 120.031 120.570 0.264 0.000 2.202 21 I HA -0.276 3.902 4.170 0.013 0.000 0.242 21 I C 2.763 178.986 176.117 0.177 0.000 1.091 21 I CA 1.110 62.544 61.300 0.223 0.000 1.368 21 I CB -0.489 37.629 38.000 0.197 0.000 1.058 21 I HN 0.201 nan 8.210 nan 0.000 0.410 22 A N 0.811 123.702 122.820 0.118 0.000 1.908 22 A HA -0.289 4.039 4.320 0.013 0.000 0.218 22 A C 2.076 179.850 177.584 0.316 0.000 1.181 22 A CA 2.496 54.548 52.037 0.024 0.000 0.627 22 A CB -0.875 17.902 19.000 -0.372 0.000 0.818 22 A HN 0.443 nan 8.150 nan 0.000 0.445 23 N N -0.566 118.418 118.700 0.472 0.000 2.142 23 N HA -0.117 4.632 4.740 0.013 0.000 0.186 23 N C 1.720 177.507 175.510 0.462 0.000 1.023 23 N CA 1.396 54.773 53.050 0.544 0.000 0.852 23 N CB -0.161 38.636 38.487 0.516 0.000 0.998 23 N HN 0.389 nan 8.380 nan 0.000 0.424 24 E N -0.123 120.295 120.200 0.363 0.000 2.072 24 E HA -0.071 4.287 4.350 0.013 0.000 0.191 24 E C 2.030 178.776 176.600 0.244 0.000 0.985 24 E CA 0.598 57.182 56.400 0.306 0.000 0.801 24 E CB -0.359 29.492 29.700 0.252 0.000 0.750 24 E HN 0.184 nan 8.360 nan 0.000 0.452 25 V N 0.873 120.911 119.914 0.207 0.000 2.358 25 V HA -0.251 3.877 4.120 0.013 0.000 0.246 25 V C 2.229 178.393 176.094 0.116 0.000 1.047 25 V CA 1.736 64.115 62.300 0.133 0.000 1.035 25 V CB -0.728 31.155 31.823 0.100 0.000 0.658 25 V HN 0.259 nan 8.190 nan 0.000 0.452 26 Y N 0.680 121.010 120.300 0.051 0.000 2.114 26 Y HA -0.334 4.223 4.550 0.012 0.000 0.282 26 Y C 2.750 178.582 175.900 -0.113 0.000 1.165 26 Y CA 2.384 60.467 58.100 -0.028 0.000 1.148 26 Y CB -0.312 38.168 38.460 0.033 0.000 0.972 26 Y HN 0.344 nan 8.280 nan 0.000 0.504 27 H N -0.674 118.423 119.070 0.046 0.000 2.395 27 H HA 0.035 4.600 4.556 0.014 0.000 0.299 27 H C 2.353 177.624 175.328 -0.096 0.000 1.070 27 H CA 1.084 57.078 56.048 -0.090 0.000 1.356 27 H CB -0.575 29.221 29.762 0.058 0.000 1.401 27 H HN 0.533 nan 8.280 nan 0.000 0.524 28 A N 0.960 123.831 122.820 0.085 0.000 1.898 28 A HA -0.056 4.272 4.320 0.013 0.000 0.216 28 A C 2.274 179.839 177.584 -0.032 0.000 1.181 28 A CA 1.036 53.096 52.037 0.038 0.000 0.620 28 A CB -0.502 18.533 19.000 0.059 0.000 0.819 28 A HN 0.299 nan 8.150 nan 0.000 0.442 29 L N -1.419 119.751 121.223 -0.089 0.000 2.693 29 L HA 0.167 4.515 4.340 0.013 0.000 0.235 29 L C 0.435 177.178 176.870 -0.211 0.000 1.127 29 L CA -0.030 54.720 54.840 -0.150 0.000 0.914 29 L CB -0.204 41.729 42.059 -0.211 0.000 1.193 29 L HN 0.435 nan 8.230 nan 0.000 0.502 30 N N 1.755 120.308 118.700 -0.246 0.000 2.714 30 N HA -0.193 4.555 4.740 0.013 0.000 0.253 30 N C -0.364 174.944 175.510 -0.336 0.000 1.024 30 N CA 0.503 53.366 53.050 -0.313 0.000 0.726 30 N CB -1.113 37.261 38.487 -0.189 0.000 0.908 30 N HN 0.287 nan 8.380 nan 0.000 0.542 31 L N 0.017 120.995 121.223 -0.408 0.000 2.466 31 L HA 0.133 4.481 4.340 0.013 0.000 0.257 31 L C 1.921 178.696 176.870 -0.157 0.000 1.189 31 L CA -0.147 54.544 54.840 -0.248 0.000 0.813 31 L CB 0.477 42.470 42.059 -0.110 0.000 1.118 31 L HN 0.378 nan 8.230 nan 0.000 0.471 32 E N 0.472 120.660 120.200 -0.020 0.000 2.076 32 E HA -0.010 4.349 4.350 0.013 0.000 0.190 32 E C -0.143 176.623 176.600 0.276 0.000 0.979 32 E CA 0.840 57.292 56.400 0.086 0.000 0.807 32 E CB 0.526 30.248 29.700 0.036 0.000 0.761 32 E HN 0.661 nan 8.360 nan 0.000 0.454 33 E N -0.679 119.671 120.200 0.249 0.000 2.430 33 E HA 0.368 4.726 4.350 0.013 0.000 0.279 33 E C -1.722 175.038 176.600 0.267 0.000 1.003 33 E CA -0.752 55.846 56.400 0.329 0.000 0.801 33 E CB 2.685 32.578 29.700 0.322 0.000 1.313 33 E HN -0.111 nan 8.360 nan 0.000 0.459 34 V N 1.427 121.557 119.914 0.359 0.000 2.487 34 V HA 0.356 4.484 4.120 0.013 0.000 0.298 34 V C -1.196 175.111 176.094 0.354 0.000 1.028 34 V CA -0.771 61.654 62.300 0.210 0.000 0.860 34 V CB 0.950 32.846 31.823 0.121 0.000 0.991 34 V HN 0.536 nan 8.190 nan 0.000 0.427 35 W N 4.104 125.407 121.300 0.005 0.000 2.349 35 W HA 0.579 5.245 4.660 0.009 0.000 0.309 35 W C -0.391 176.069 176.519 -0.098 0.000 1.083 35 W CA -1.803 55.559 57.345 0.027 0.000 1.224 35 W CB 0.601 30.085 29.460 0.041 0.000 1.256 35 W HN 0.356 nan 8.180 nan 0.000 0.461 36 F N 3.990 123.955 119.950 0.025 0.000 2.438 36 F HA 0.223 4.757 4.527 0.012 0.000 0.356 36 F C 0.409 176.216 175.800 0.011 0.000 1.099 36 F CA -0.567 57.362 58.000 -0.119 0.000 1.185 36 F CB 0.565 39.279 39.000 -0.477 0.000 1.115 36 F HN -0.028 nan 8.300 nan 0.000 0.526 37 L N 7.688 129.072 121.223 0.268 0.000 2.387 37 L HA 0.496 4.844 4.340 0.013 0.000 0.259 37 L C -2.450 174.617 176.870 0.329 0.000 1.050 37 L CA -2.207 52.780 54.840 0.246 0.000 0.922 37 L CB 0.420 42.596 42.059 0.194 0.000 1.280 37 L HN 0.204 nan 8.230 nan 0.000 0.449 38 P HA 0.110 nan 4.420 nan 0.000 0.271 38 P C -0.873 176.515 177.300 0.146 0.000 1.220 38 P CA -0.020 63.272 63.100 0.320 0.000 0.768 38 P CB 0.626 32.460 31.700 0.223 0.000 0.848 39 N N 1.996 120.742 118.700 0.076 0.000 2.483 39 N HA 0.162 4.910 4.740 0.013 0.000 0.269 39 N C 0.294 175.812 175.510 0.015 0.000 1.209 39 N CA -0.249 52.816 53.050 0.024 0.000 0.969 39 N CB 0.233 38.704 38.487 -0.027 0.000 1.173 39 N HN 0.416 nan 8.380 nan 0.000 0.475 40 Q N 0.636 120.433 119.800 -0.005 0.000 2.259 40 Q HA 0.500 4.848 4.340 0.013 0.000 0.246 40 Q C -0.932 175.052 176.000 -0.026 0.000 0.920 40 Q CA -0.032 55.764 55.803 -0.013 0.000 0.895 40 Q CB 0.611 29.334 28.738 -0.025 0.000 1.220 40 Q HN 0.525 nan 8.270 nan 0.000 0.439 41 I N 5.002 125.562 120.570 -0.017 0.000 2.436 41 I HA 0.404 4.582 4.170 0.013 0.000 0.289 41 I C -2.066 174.036 176.117 -0.024 0.000 1.010 41 I CA -2.418 58.870 61.300 -0.020 0.000 1.098 41 I CB 1.898 39.900 38.000 0.003 0.000 1.266 41 I HN 0.610 nan 8.210 nan 0.000 0.434 42 P HA 0.245 nan 4.420 nan 0.000 0.272 42 P C -2.540 174.748 177.300 -0.020 0.000 1.230 42 P CA -1.148 61.928 63.100 -0.041 0.000 0.788 42 P CB -0.373 31.291 31.700 -0.061 0.000 0.949 43 P HA 0.008 nan 4.420 nan 0.000 0.269 43 P C 0.049 177.370 177.300 0.035 0.000 1.209 43 P CA 0.314 63.428 63.100 0.023 0.000 0.776 43 P CB 0.135 31.845 31.700 0.017 0.000 0.876 44 H N 3.439 122.504 119.070 -0.009 0.000 2.972 44 H HA -0.016 4.548 4.556 0.013 0.000 0.343 44 H C 1.153 176.477 175.328 -0.008 0.000 1.054 44 H CA 0.670 56.715 56.048 -0.006 0.000 1.412 44 H CB 0.914 30.675 29.762 -0.001 0.000 1.385 44 H HN 0.280 nan 8.280 nan 0.000 0.600 45 K N 3.159 123.507 120.400 -0.087 0.000 2.167 45 K HA -0.063 4.265 4.320 0.013 0.000 0.203 45 K C 0.708 177.395 176.600 0.145 0.000 1.052 45 K CA 1.091 57.383 56.287 0.009 0.000 0.956 45 K CB 0.299 32.755 32.500 -0.074 0.000 0.735 45 K HN 0.646 nan 8.250 nan 0.000 0.451 46 Q N -0.285 119.751 119.800 0.394 0.000 2.233 46 Q HA 0.249 4.597 4.340 0.013 0.000 0.340 46 Q C -0.089 175.980 176.000 0.115 0.000 0.899 46 Q CA -0.123 55.821 55.803 0.235 0.000 1.139 46 Q CB 1.028 29.887 28.738 0.201 0.000 1.273 46 Q HN 0.376 nan 8.270 nan 0.000 0.431 47 G N 1.421 110.270 108.800 0.083 0.000 2.225 47 G HA2 -0.337 3.631 3.960 0.013 0.000 0.267 47 G HA3 -0.337 3.631 3.960 0.013 0.000 0.267 47 G C 0.102 174.880 174.900 -0.204 0.000 1.024 47 G CA 0.438 45.512 45.100 -0.043 0.000 0.784 47 G HN 0.301 nan 8.290 nan 0.000 0.507 48 R N -0.843 119.311 120.500 -0.576 0.000 2.705 48 R HA 0.461 4.809 4.340 0.013 0.000 0.246 48 R C -0.079 175.940 176.300 -0.468 0.000 1.142 48 R CA -1.029 54.651 56.100 -0.700 0.000 1.114 48 R CB 0.408 30.081 30.300 -1.045 0.000 1.256 48 R HN 0.144 nan 8.270 nan 0.000 0.536 49 N N 1.522 120.077 118.700 -0.243 0.000 2.518 49 N HA 0.246 4.994 4.740 0.013 0.000 0.283 49 N C -0.256 175.280 175.510 0.044 0.000 1.119 49 N CA -0.206 52.801 53.050 -0.072 0.000 0.983 49 N CB 0.959 39.415 38.487 -0.051 0.000 1.139 49 N HN 0.438 nan 8.380 nan 0.000 0.465 50 I N -2.201 118.408 120.570 0.065 0.000 2.648 50 I HA 0.489 4.668 4.170 0.013 0.000 0.304 50 I C -0.161 175.978 176.117 0.037 0.000 1.009 50 I CA -0.698 60.654 61.300 0.086 0.000 1.114 50 I CB 1.773 39.827 38.000 0.090 0.000 1.293 50 I HN 0.116 nan 8.210 nan 0.000 0.449 51 T N 3.839 118.422 114.554 0.049 0.000 2.814 51 T HA 0.185 4.543 4.350 0.013 0.000 0.297 51 T C 0.552 175.261 174.700 0.016 0.000 0.956 51 T CA -0.284 61.819 62.100 0.006 0.000 1.123 51 T CB 0.416 69.312 68.868 0.046 0.000 0.902 51 T HN 0.826 nan 8.240 nan 0.000 0.528 52 S N 2.643 118.340 115.700 -0.004 0.000 2.576 52 S HA 0.074 4.553 4.470 0.013 0.000 0.272 52 S C 1.589 176.198 174.600 0.015 0.000 1.352 52 S CA -0.863 57.339 58.200 0.004 0.000 1.021 52 S CB 0.489 63.686 63.200 -0.004 0.000 0.887 52 S HN 0.389 nan 8.310 nan 0.000 0.542 53 V N 2.052 121.973 119.914 0.011 0.000 2.343 53 V HA -0.150 3.978 4.120 0.013 0.000 0.247 53 V C 2.618 178.713 176.094 0.002 0.000 1.051 53 V CA 2.384 64.690 62.300 0.010 0.000 1.036 53 V CB -1.334 30.491 31.823 0.004 0.000 0.654 53 V HN 0.880 nan 8.190 nan 0.000 0.451 54 E N 0.329 120.530 120.200 0.002 0.000 2.038 54 E HA -0.180 4.178 4.350 0.013 0.000 0.195 54 E C 2.463 179.067 176.600 0.007 0.000 1.000 54 E CA 1.854 58.255 56.400 0.001 0.000 0.803 54 E CB -0.546 29.160 29.700 0.011 0.000 0.750 54 E HN 0.505 nan 8.360 nan 0.000 0.448 55 S N 0.075 115.800 115.700 0.041 0.000 2.368 55 S HA -0.103 4.375 4.470 0.013 0.000 0.224 55 S C 1.853 176.456 174.600 0.006 0.000 1.029 55 S CA 1.049 59.304 58.200 0.093 0.000 0.988 55 S CB -0.147 63.115 63.200 0.104 0.000 0.838 55 S HN 0.191 nan 8.310 nan 0.000 0.462 56 R N 0.387 120.898 120.500 0.018 0.000 2.081 56 R HA -0.020 4.328 4.340 0.013 0.000 0.235 56 R C 2.299 178.574 176.300 -0.043 0.000 1.131 56 R CA 1.018 57.133 56.100 0.025 0.000 0.960 56 R CB -0.596 29.747 30.300 0.072 0.000 0.856 56 R HN 0.265 nan 8.270 nan 0.000 0.436 57 L N 1.375 122.564 121.223 -0.056 0.000 2.017 57 L HA -0.199 4.149 4.340 0.013 0.000 0.208 57 L C 2.362 179.127 176.870 -0.174 0.000 1.073 57 L CA 1.867 56.649 54.840 -0.097 0.000 0.745 57 L CB -0.631 41.386 42.059 -0.070 0.000 0.894 57 L HN 0.051 nan 8.230 nan 0.000 0.432 58 Q N -0.657 119.010 119.800 -0.222 0.000 2.084 58 Q HA -0.192 4.156 4.340 0.013 0.000 0.202 58 Q C 2.145 177.856 176.000 -0.483 0.000 0.978 58 Q CA 2.157 57.742 55.803 -0.363 0.000 0.844 58 Q CB -0.321 28.142 28.738 -0.457 0.000 0.898 58 Q HN 0.569 nan 8.270 nan 0.000 0.426 59 M N -0.797 118.511 119.600 -0.488 0.000 2.108 59 M HA -0.182 4.306 4.480 0.013 0.000 0.261 59 M C 1.885 178.025 176.300 -0.267 0.000 1.066 59 M CA 1.193 56.280 55.300 -0.354 0.000 1.107 59 M CB -0.370 32.142 32.600 -0.146 0.000 1.356 59 M HN 0.302 nan 8.290 nan 0.000 0.406 60 L N 0.717 121.784 121.223 -0.261 0.000 2.046 60 L HA -0.172 4.177 4.340 0.013 0.000 0.208 60 L C 2.385 179.041 176.870 -0.356 0.000 1.077 60 L CA 1.882 56.509 54.840 -0.355 0.000 0.747 60 L CB -0.724 41.118 42.059 -0.361 0.000 0.896 60 L HN 0.219 nan 8.230 nan 0.000 0.432 61 E N -0.252 119.781 120.200 -0.278 0.000 2.038 61 E HA -0.253 4.105 4.350 0.013 0.000 0.195 61 E C 2.296 178.770 176.600 -0.210 0.000 1.000 61 E CA 1.756 58.018 56.400 -0.230 0.000 0.803 61 E CB -0.556 29.030 29.700 -0.191 0.000 0.750 61 E HN 0.507 nan 8.360 nan 0.000 0.448 62 L N 0.453 121.546 121.223 -0.216 0.000 2.079 62 L HA -0.195 4.153 4.340 0.013 0.000 0.210 62 L C 2.543 179.325 176.870 -0.146 0.000 1.081 62 L CA 1.254 55.995 54.840 -0.165 0.000 0.752 62 L CB -0.521 41.437 42.059 -0.170 0.000 0.896 62 L HN 0.077 nan 8.230 nan 0.000 0.433 63 A N -0.430 122.273 122.820 -0.195 0.000 2.014 63 A HA -0.134 4.194 4.320 0.013 0.000 0.218 63 A C 2.248 179.722 177.584 -0.182 0.000 1.163 63 A CA 1.931 53.860 52.037 -0.181 0.000 0.652 63 A CB -0.526 18.327 19.000 -0.245 0.000 0.808 63 A HN 0.517 nan 8.150 nan 0.000 0.449 64 T N -2.477 111.925 114.554 -0.252 0.000 2.975 64 T HA 0.084 4.442 4.350 0.013 0.000 0.257 64 T C 1.369 176.004 174.700 -0.109 0.000 1.003 64 T CA 0.595 62.577 62.100 -0.196 0.000 0.932 64 T CB -0.168 68.434 68.868 -0.443 0.000 1.087 64 T HN 0.686 nan 8.240 nan 0.000 0.512 65 E N 2.015 122.142 120.200 -0.122 0.000 2.265 65 E HA 0.008 4.366 4.350 0.013 0.000 0.196 65 E C 2.106 178.658 176.600 -0.080 0.000 0.996 65 E CA 0.952 57.294 56.400 -0.097 0.000 0.832 65 E CB -0.433 29.211 29.700 -0.093 0.000 0.756 65 E HN 0.592 nan 8.360 nan 0.000 0.491 66 A N 1.150 123.926 122.820 -0.073 0.000 2.119 66 A HA -0.050 4.278 4.320 0.013 0.000 0.217 66 A C 0.730 178.247 177.584 -0.112 0.000 1.153 66 A CA 0.483 52.481 52.037 -0.066 0.000 0.692 66 A CB 0.073 19.052 19.000 -0.034 0.000 0.799 66 A HN 0.071 nan 8.150 nan 0.000 0.458 67 E N 0.151 120.232 120.200 -0.197 0.000 2.113 67 E HA 0.261 4.619 4.350 0.013 0.000 0.273 67 E C -0.090 176.303 176.600 -0.344 0.000 0.924 67 E CA -0.274 55.880 56.400 -0.410 0.000 0.764 67 E CB 1.073 30.151 29.700 -1.037 0.000 1.104 67 E HN 0.489 nan 8.360 nan 0.000 0.406 68 E N 1.252 121.355 120.200 -0.162 0.000 2.204 68 E HA -0.179 4.179 4.350 0.013 0.000 0.195 68 E C 1.195 177.772 176.600 -0.038 0.000 0.990 68 E CA 0.858 57.224 56.400 -0.057 0.000 0.821 68 E CB 0.019 29.726 29.700 0.011 0.000 0.750 68 E HN 0.504 nan 8.360 nan 0.000 0.477 69 H N -1.008 117.921 119.070 -0.234 0.000 2.539 69 H HA 0.154 4.717 4.556 0.012 0.000 0.269 69 H C 0.006 175.360 175.328 0.044 0.000 0.980 69 H CA -0.185 55.747 56.048 -0.194 0.000 1.152 69 H CB -0.382 29.051 29.762 -0.548 0.000 1.407 69 H HN 0.041 nan 8.280 nan 0.000 0.564 70 F N 1.308 121.060 119.950 -0.331 0.000 2.443 70 F HA 0.465 4.999 4.527 0.012 0.000 0.335 70 F C 0.214 176.008 175.800 -0.010 0.000 1.104 70 F CA -1.015 56.929 58.000 -0.093 0.000 1.013 70 F CB 1.969 40.860 39.000 -0.182 0.000 1.136 70 F HN -0.002 nan 8.300 nan 0.000 0.470 71 S N 2.751 118.638 115.700 0.312 0.000 2.697 71 S HA 0.645 5.123 4.470 0.013 0.000 0.289 71 S C -0.916 173.710 174.600 0.043 0.000 1.149 71 S CA -0.732 57.518 58.200 0.082 0.000 0.850 71 S CB 2.360 65.535 63.200 -0.043 0.000 1.151 71 S HN 0.379 nan 8.310 nan 0.000 0.491 72 I N 1.123 121.625 120.570 -0.113 0.000 2.404 72 I HA 0.410 4.588 4.170 0.013 0.000 0.293 72 I C -0.603 175.395 176.117 -0.199 0.000 0.992 72 I CA -0.480 60.759 61.300 -0.102 0.000 1.149 72 I CB 1.479 39.403 38.000 -0.128 0.000 1.315 72 I HN 0.531 nan 8.210 nan 0.000 0.446 73 C N 7.324 126.557 119.300 -0.111 0.000 2.281 73 C HA 0.458 4.926 4.460 0.013 0.000 0.325 73 C C 1.098 176.075 174.990 -0.021 0.000 1.282 73 C CA -0.501 58.437 59.018 -0.133 0.000 1.640 73 C CB -0.266 27.482 27.740 0.014 0.000 2.288 73 C HN 0.843 nan 8.230 nan 0.000 0.507 74 L N 4.078 125.278 121.223 -0.038 0.000 2.611 74 L HA 0.149 4.497 4.340 0.013 0.000 0.229 74 L C 2.141 179.023 176.870 0.020 0.000 1.137 74 L CA 0.133 54.969 54.840 -0.007 0.000 0.901 74 L CB -0.440 41.603 42.059 -0.026 0.000 1.098 74 L HN 0.774 nan 8.230 nan 0.000 0.456 75 E N 1.436 121.663 120.200 0.044 0.000 2.097 75 E HA -0.252 4.106 4.350 0.013 0.000 0.196 75 E C 1.866 178.489 176.600 0.040 0.000 1.000 75 E CA 1.761 58.193 56.400 0.054 0.000 0.804 75 E CB 0.174 29.926 29.700 0.086 0.000 0.740 75 E HN 0.478 nan 8.360 nan 0.000 0.454 76 E N -0.749 119.480 120.200 0.048 0.000 2.122 76 E HA -0.076 4.282 4.350 0.013 0.000 0.190 76 E C 1.992 178.604 176.600 0.020 0.000 0.977 76 E CA 0.532 56.951 56.400 0.033 0.000 0.820 76 E CB -0.068 29.660 29.700 0.046 0.000 0.770 76 E HN 0.202 nan 8.360 nan 0.000 0.462 77 L N 1.349 122.588 121.223 0.027 0.000 2.291 77 L HA -0.076 4.272 4.340 0.013 0.000 0.214 77 L C 2.243 179.116 176.870 0.005 0.000 1.120 77 L CA 1.324 56.175 54.840 0.019 0.000 0.799 77 L CB -0.178 41.896 42.059 0.025 0.000 0.925 77 L HN 0.023 nan 8.230 nan 0.000 0.446 78 S N -1.540 114.163 115.700 0.004 0.000 2.496 78 S HA 0.042 4.520 4.470 0.013 0.000 0.224 78 S C 1.168 175.765 174.600 -0.005 0.000 0.996 78 S CA -0.247 57.951 58.200 -0.002 0.000 0.927 78 S CB -0.275 62.923 63.200 -0.002 0.000 0.774 78 S HN 0.366 nan 8.310 nan 0.000 0.524 79 R N 1.096 121.593 120.500 -0.006 0.000 2.583 79 R HA 0.388 4.736 4.340 0.013 0.000 0.268 79 R C 1.019 177.308 176.300 -0.019 0.000 1.101 79 R CA -0.373 55.719 56.100 -0.013 0.000 1.180 79 R CB 0.433 30.723 30.300 -0.017 0.000 1.128 79 R HN 0.177 nan 8.270 nan 0.000 0.568 80 K N 0.085 120.470 120.400 -0.023 0.000 2.116 80 K HA 0.042 4.370 4.320 0.013 0.000 0.203 80 K C 1.065 177.644 176.600 -0.034 0.000 1.052 80 K CA 1.004 57.276 56.287 -0.025 0.000 0.952 80 K CB 0.215 32.700 32.500 -0.024 0.000 0.729 80 K HN 0.678 nan 8.250 nan 0.000 0.446 81 G N 0.972 109.743 108.800 -0.049 0.000 2.816 81 G HA2 0.426 4.394 3.960 0.013 0.000 0.288 81 G HA3 0.426 4.394 3.960 0.013 0.000 0.288 81 G C -2.926 171.923 174.900 -0.085 0.000 1.334 81 G CA -1.424 43.635 45.100 -0.068 0.000 0.978 81 G HN -0.210 nan 8.290 nan 0.000 0.493 82 P HA 0.274 nan 4.420 nan 0.000 0.268 82 P C -0.459 176.727 177.300 -0.190 0.000 1.208 82 P CA 0.019 63.035 63.100 -0.140 0.000 0.777 82 P CB 0.929 32.526 31.700 -0.172 0.000 0.875 83 S N 0.598 116.202 115.700 -0.161 0.000 2.513 83 S HA 0.416 4.894 4.470 0.013 0.000 0.299 83 S C -0.752 173.760 174.600 -0.148 0.000 1.087 83 S CA -0.439 57.669 58.200 -0.154 0.000 1.012 83 S CB 0.379 63.555 63.200 -0.040 0.000 1.044 83 S HN 0.243 nan 8.310 nan 0.000 0.485 84 Y N 1.223 121.505 120.300 -0.031 0.000 2.497 84 Y HA -0.007 4.551 4.550 0.013 0.000 0.334 84 Y C 2.250 178.189 175.900 0.064 0.000 1.199 84 Y CA -0.011 58.099 58.100 0.017 0.000 1.425 84 Y CB 0.291 38.823 38.460 0.119 0.000 1.291 84 Y HN 0.675 nan 8.280 nan 0.000 0.562 85 T N 1.896 116.567 114.554 0.196 0.000 2.759 85 T HA -0.298 4.060 4.350 0.013 0.000 0.269 85 T C 1.561 176.329 174.700 0.114 0.000 1.042 85 T CA 1.719 63.875 62.100 0.092 0.000 1.140 85 T CB -0.478 68.375 68.868 -0.025 0.000 0.864 85 T HN 0.764 nan 8.240 nan 0.000 0.455 86 Y N 2.425 122.812 120.300 0.146 0.000 2.114 86 Y HA -0.241 4.318 4.550 0.015 0.000 0.282 86 Y C 2.117 178.081 175.900 0.107 0.000 1.165 86 Y CA 1.770 59.929 58.100 0.098 0.000 1.148 86 Y CB -0.355 38.154 38.460 0.082 0.000 0.972 86 Y HN 0.153 nan 8.280 nan 0.000 0.504 87 D N -0.690 119.806 120.400 0.161 0.000 2.117 87 D HA -0.159 4.489 4.640 0.013 0.000 0.197 87 D C 2.115 178.371 176.300 -0.074 0.000 0.987 87 D CA 1.998 56.016 54.000 0.029 0.000 0.829 87 D CB -0.537 40.390 40.800 0.211 0.000 0.961 87 D HN 0.413 nan 8.370 nan 0.000 0.460 88 T N 1.323 115.866 114.554 -0.018 0.000 2.652 88 T HA -0.142 4.216 4.350 0.013 0.000 0.267 88 T C 1.928 176.564 174.700 -0.107 0.000 1.039 88 T CA 1.088 63.171 62.100 -0.028 0.000 1.153 88 T CB -0.074 68.810 68.868 0.027 0.000 0.863 88 T HN 0.060 nan 8.240 nan 0.000 0.428 89 M N 0.665 120.157 119.600 -0.180 0.000 2.229 89 M HA 0.111 4.599 4.480 0.013 0.000 0.264 89 M C 2.249 178.391 176.300 -0.263 0.000 1.063 89 M CA 0.789 55.923 55.300 -0.276 0.000 1.114 89 M CB -1.505 30.922 32.600 -0.289 0.000 1.387 89 M HN 0.199 nan 8.290 nan 0.000 0.420 90 L N 0.645 121.660 121.223 -0.347 0.000 2.017 90 L HA -0.198 4.150 4.340 0.013 0.000 0.208 90 L C 2.454 179.249 176.870 -0.125 0.000 1.073 90 L CA 2.018 56.680 54.840 -0.297 0.000 0.745 90 L CB -0.952 40.829 42.059 -0.463 0.000 0.894 90 L HN 0.241 nan 8.230 nan 0.000 0.432 91 Q N -0.483 119.258 119.800 -0.099 0.000 2.079 91 Q HA -0.118 4.230 4.340 0.013 0.000 0.200 91 Q C 2.158 178.179 176.000 0.035 0.000 0.974 91 Q CA 1.908 57.697 55.803 -0.024 0.000 0.840 91 Q CB -0.430 28.303 28.738 -0.010 0.000 0.898 91 Q HN 0.622 nan 8.270 nan 0.000 0.430 92 L N -0.502 120.742 121.223 0.034 0.000 2.131 92 L HA -0.160 4.188 4.340 0.013 0.000 0.210 92 L C 2.115 179.196 176.870 0.352 0.000 1.092 92 L CA 1.484 56.444 54.840 0.199 0.000 0.759 92 L CB -0.590 41.417 42.059 -0.087 0.000 0.903 92 L HN 0.247 nan 8.230 nan 0.000 0.435 93 T N -0.408 114.259 114.554 0.188 0.000 2.821 93 T HA -0.142 4.216 4.350 0.013 0.000 0.267 93 T C 1.886 176.691 174.700 0.175 0.000 1.046 93 T CA 1.101 63.361 62.100 0.267 0.000 1.139 93 T CB -0.010 68.935 68.868 0.128 0.000 0.871 93 T HN 0.337 nan 8.240 nan 0.000 0.454 94 K N 1.149 121.603 120.400 0.089 0.000 2.057 94 K HA -0.002 4.327 4.320 0.013 0.000 0.206 94 K C 2.314 178.921 176.600 0.010 0.000 1.050 94 K CA 0.987 57.298 56.287 0.041 0.000 0.935 94 K CB -0.079 32.427 32.500 0.010 0.000 0.715 94 K HN 0.256 nan 8.250 nan 0.000 0.439 95 K N -0.091 120.297 120.400 -0.021 0.000 2.217 95 K HA -0.063 4.265 4.320 0.013 0.000 0.202 95 K C 0.047 176.384 176.600 -0.438 0.000 1.051 95 K CA 0.920 57.045 56.287 -0.271 0.000 0.952 95 K CB 0.197 32.458 32.500 -0.399 0.000 0.736 95 K HN 0.159 nan 8.250 nan 0.000 0.453 96 Y N -0.358 120.069 120.300 0.212 0.000 2.535 96 Y HA 0.201 4.757 4.550 0.010 0.000 0.351 96 Y C -2.146 173.827 175.900 0.122 0.000 1.050 96 Y CA -2.058 56.165 58.100 0.206 0.000 1.168 96 Y CB 1.271 39.943 38.460 0.354 0.000 1.116 96 Y HN -0.014 nan 8.280 nan 0.000 0.654 97 P HA -0.156 nan 4.420 nan 0.000 0.219 97 P C 0.833 178.167 177.300 0.056 0.000 1.146 97 P CA 1.506 64.663 63.100 0.095 0.000 0.808 97 P CB 0.422 32.157 31.700 0.058 0.000 0.779 98 D N -1.304 119.130 120.400 0.057 0.000 2.358 98 D HA 0.073 4.721 4.640 0.013 0.000 0.224 98 D C -0.439 175.818 176.300 -0.072 0.000 1.123 98 D CA 0.039 54.042 54.000 0.005 0.000 0.833 98 D CB 0.008 40.824 40.800 0.028 0.000 0.946 98 D HN -0.147 nan 8.370 nan 0.000 0.505 99 V N 1.334 121.152 119.914 -0.160 0.000 2.435 99 V HA 0.285 4.413 4.120 0.013 0.000 0.290 99 V C -0.105 175.647 176.094 -0.569 0.000 1.030 99 V CA -0.893 61.138 62.300 -0.448 0.000 0.881 99 V CB 1.736 33.079 31.823 -0.800 0.000 0.983 99 V HN 0.048 nan 8.190 nan 0.000 0.445 100 Q N 3.857 123.379 119.800 -0.463 0.000 2.331 100 Q HA 0.441 4.790 4.340 0.013 0.000 0.257 100 Q C -1.491 174.209 176.000 -0.500 0.000 0.957 100 Q CA -0.404 55.167 55.803 -0.386 0.000 0.923 100 Q CB 0.729 29.348 28.738 -0.198 0.000 1.212 100 Q HN 0.644 nan 8.270 nan 0.000 0.443 101 F N 3.256 123.058 119.950 -0.246 0.000 2.404 101 F HA 0.266 4.800 4.527 0.012 0.000 0.345 101 F C 0.458 176.056 175.800 -0.336 0.000 1.110 101 F CA -0.457 57.408 58.000 -0.226 0.000 1.130 101 F CB 0.875 39.789 39.000 -0.143 0.000 1.129 101 F HN 0.457 nan 8.300 nan 0.000 0.500 102 H N 4.724 123.847 119.070 0.088 0.000 2.685 102 H HA 0.161 4.725 4.556 0.012 0.000 0.307 102 H C -1.172 174.212 175.328 0.093 0.000 1.017 102 H CA -0.589 55.492 56.048 0.056 0.000 1.237 102 H CB 1.368 31.133 29.762 0.005 0.000 1.409 102 H HN 0.525 nan 8.280 nan 0.000 0.488 103 F N 4.415 124.382 119.950 0.029 0.000 2.371 103 F HA 0.328 4.863 4.527 0.012 0.000 0.363 103 F C -0.132 175.783 175.800 0.192 0.000 1.122 103 F CA -0.712 57.324 58.000 0.059 0.000 1.129 103 F CB 0.358 39.308 39.000 -0.085 0.000 1.173 103 F HN 0.386 nan 8.300 nan 0.000 0.489 104 I N 7.989 128.485 120.570 -0.123 0.000 2.416 104 I HA 0.277 4.455 4.170 0.013 0.000 0.288 104 I C -0.041 176.153 176.117 0.127 0.000 1.051 104 I CA -0.325 60.997 61.300 0.037 0.000 1.375 104 I CB 0.598 38.567 38.000 -0.051 0.000 1.407 104 I HN 0.482 nan 8.210 nan 0.000 0.516 105 I N 2.381 123.105 120.570 0.257 0.000 2.934 105 I HA 0.783 4.961 4.170 0.013 0.000 0.306 105 I C 0.267 176.497 176.117 0.189 0.000 1.110 105 I CA -0.943 60.525 61.300 0.281 0.000 1.019 105 I CB 1.862 40.070 38.000 0.346 0.000 1.227 105 I HN 0.510 nan 8.210 nan 0.000 0.434 106 G N 1.667 110.576 108.800 0.183 0.000 2.527 106 G HA2 0.380 4.348 3.960 0.013 0.000 0.248 106 G HA3 0.380 4.348 3.960 0.013 0.000 0.248 106 G C 0.897 175.869 174.900 0.121 0.000 1.231 106 G CA -0.117 45.069 45.100 0.144 0.000 0.838 106 G HN 1.064 nan 8.290 nan 0.000 0.570 107 G N 0.623 109.479 108.800 0.094 0.000 2.469 107 G HA2 -0.219 3.749 3.960 0.013 0.000 0.220 107 G HA3 -0.219 3.749 3.960 0.013 0.000 0.220 107 G C 1.158 176.094 174.900 0.060 0.000 1.136 107 G CA 1.338 46.478 45.100 0.066 0.000 0.759 107 G HN 0.554 nan 8.290 nan 0.000 0.562 108 D N -0.213 120.239 120.400 0.086 0.000 2.269 108 D HA -0.031 4.617 4.640 0.013 0.000 0.208 108 D C 2.163 178.577 176.300 0.190 0.000 0.963 108 D CA 0.527 54.595 54.000 0.114 0.000 0.864 108 D CB -0.208 40.667 40.800 0.125 0.000 0.936 108 D HN 0.351 nan 8.370 nan 0.000 0.505 109 M N 0.184 119.899 119.600 0.192 0.000 2.229 109 M HA -0.079 4.409 4.480 0.013 0.000 0.264 109 M C 1.556 177.946 176.300 0.151 0.000 1.063 109 M CA 1.037 56.497 55.300 0.265 0.000 1.114 109 M CB -0.101 32.664 32.600 0.276 0.000 1.387 109 M HN -0.146 nan 8.290 nan 0.000 0.420 110 V N 1.639 121.566 119.914 0.022 0.000 2.332 110 V HA -0.291 3.837 4.120 0.013 0.000 0.248 110 V C 2.345 178.346 176.094 -0.155 0.000 1.055 110 V CA 2.316 64.558 62.300 -0.097 0.000 1.038 110 V CB -1.349 30.427 31.823 -0.078 0.000 0.651 110 V HN 0.731 nan 8.190 nan 0.000 0.450 111 E N -0.779 119.289 120.200 -0.221 0.000 2.338 111 E HA -0.221 4.137 4.350 0.013 0.000 0.197 111 E C 1.648 177.994 176.600 -0.423 0.000 1.007 111 E CA 1.440 57.614 56.400 -0.376 0.000 0.849 111 E CB -0.348 29.044 29.700 -0.512 0.000 0.774 111 E HN 0.760 nan 8.360 nan 0.000 0.506 112 Y N 0.595 120.898 120.300 0.005 0.000 2.457 112 Y HA 0.243 4.800 4.550 0.013 0.000 0.263 112 Y C 1.877 177.816 175.900 0.065 0.000 1.164 112 Y CA -0.398 57.746 58.100 0.073 0.000 1.274 112 Y CB 0.248 38.800 38.460 0.154 0.000 1.097 112 Y HN -0.045 nan 8.280 nan 0.000 0.523 113 L N 0.733 121.914 121.223 -0.070 0.000 2.089 113 L HA -0.228 4.120 4.340 0.013 0.000 0.213 113 L C -0.660 176.187 176.870 -0.038 0.000 1.079 113 L CA 1.458 56.045 54.840 -0.421 0.000 0.758 113 L CB -1.535 40.225 42.059 -0.498 0.000 0.891 113 L HN 0.180 nan 8.230 nan 0.000 0.433 114 P HA -0.148 nan 4.420 nan 0.000 0.228 114 P C 0.924 178.333 177.300 0.182 0.000 1.151 114 P CA 1.286 64.515 63.100 0.215 0.000 0.770 114 P CB 0.008 31.774 31.700 0.110 0.000 0.786 115 K N -2.760 117.790 120.400 0.250 0.000 2.374 115 K HA 0.027 4.355 4.320 0.013 0.000 0.196 115 K C 0.072 176.876 176.600 0.341 0.000 1.023 115 K CA -0.183 56.261 56.287 0.263 0.000 1.103 115 K CB 0.058 32.720 32.500 0.270 0.000 0.848 115 K HN 0.119 nan 8.250 nan 0.000 0.528 116 W N 1.217 122.547 121.300 0.051 0.000 2.190 116 W HA 0.029 4.697 4.660 0.012 0.000 0.330 116 W C 0.566 177.079 176.519 -0.009 0.000 1.299 116 W CA -1.194 56.177 57.345 0.044 0.000 1.215 116 W CB -0.305 29.174 29.460 0.033 0.000 1.147 116 W HN 0.025 nan 8.180 nan 0.000 0.563 117 Y N 4.774 125.070 120.300 -0.007 0.000 2.721 117 Y HA -0.097 4.461 4.550 0.013 0.000 0.329 117 Y C 1.154 176.957 175.900 -0.161 0.000 1.211 117 Y CA 0.540 58.489 58.100 -0.251 0.000 1.512 117 Y CB 0.001 37.971 38.460 -0.816 0.000 1.249 117 Y HN 0.593 nan 8.280 nan 0.000 0.549 118 N N 4.273 122.465 118.700 -0.847 0.000 2.721 118 N HA -0.284 4.464 4.740 0.013 0.000 0.249 118 N C 0.865 176.147 175.510 -0.381 0.000 1.072 118 N CA 1.044 53.599 53.050 -0.825 0.000 0.710 118 N CB -1.082 36.526 38.487 -1.465 0.000 0.993 118 N HN 0.850 nan 8.380 nan 0.000 0.547 119 I N 0.788 121.248 120.570 -0.182 0.000 2.194 119 I HA -0.231 3.947 4.170 0.013 0.000 0.246 119 I C 2.037 178.035 176.117 -0.199 0.000 1.093 119 I CA 1.837 63.067 61.300 -0.116 0.000 1.355 119 I CB 0.051 37.969 38.000 -0.136 0.000 1.046 119 I HN 0.170 nan 8.210 nan 0.000 0.413 120 E N 0.748 120.827 120.200 -0.202 0.000 2.051 120 E HA -0.205 4.153 4.350 0.013 0.000 0.192 120 E C 2.263 178.785 176.600 -0.129 0.000 0.991 120 E CA 1.516 57.815 56.400 -0.169 0.000 0.799 120 E CB -0.594 29.038 29.700 -0.114 0.000 0.748 120 E HN 0.643 nan 8.360 nan 0.000 0.449 121 A N 1.171 123.897 122.820 -0.158 0.000 1.930 121 A HA -0.131 4.197 4.320 0.013 0.000 0.217 121 A C 2.215 179.854 177.584 0.092 0.000 1.175 121 A CA 1.006 53.002 52.037 -0.067 0.000 0.627 121 A CB -0.486 18.384 19.000 -0.215 0.000 0.815 121 A HN 0.230 nan 8.150 nan 0.000 0.443 122 L N -0.200 121.085 121.223 0.104 0.000 2.083 122 L HA -0.070 4.278 4.340 0.013 0.000 0.209 122 L C 2.118 178.969 176.870 -0.031 0.000 1.083 122 L CA 1.535 56.460 54.840 0.142 0.000 0.752 122 L CB -0.533 41.638 42.059 0.186 0.000 0.899 122 L HN 0.385 nan 8.230 nan 0.000 0.433 123 L N -0.568 120.624 121.223 -0.052 0.000 2.187 123 L HA -0.201 4.147 4.340 0.013 0.000 0.213 123 L C 1.627 178.452 176.870 -0.075 0.000 1.100 123 L CA 1.023 55.815 54.840 -0.081 0.000 0.765 123 L CB -0.627 41.365 42.059 -0.111 0.000 0.904 123 L HN 0.293 nan 8.230 nan 0.000 0.437 124 D N -0.666 119.710 120.400 -0.041 0.000 2.355 124 D HA 0.016 4.664 4.640 0.013 0.000 0.218 124 D C 2.060 178.346 176.300 -0.024 0.000 1.004 124 D CA 0.710 54.696 54.000 -0.023 0.000 0.880 124 D CB 0.403 41.204 40.800 0.001 0.000 0.911 124 D HN 0.335 nan 8.370 nan 0.000 0.528 125 L N -0.248 120.949 121.223 -0.043 0.000 2.470 125 L HA 0.146 4.494 4.340 0.013 0.000 0.219 125 L C 0.687 177.520 176.870 -0.062 0.000 1.071 125 L CA 0.085 54.900 54.840 -0.042 0.000 0.850 125 L CB 0.626 42.642 42.059 -0.072 0.000 1.040 125 L HN -0.134 nan 8.230 nan 0.000 0.475 126 V N -4.927 114.881 119.914 -0.178 0.000 3.130 126 V HA 0.549 4.677 4.120 0.013 0.000 0.310 126 V C -0.515 175.387 176.094 -0.321 0.000 1.158 126 V CA -0.523 61.632 62.300 -0.242 0.000 1.029 126 V CB 1.799 33.386 31.823 -0.393 0.000 1.057 126 V HN -0.113 nan 8.190 nan 0.000 0.436 127 T N 3.194 117.567 114.554 -0.301 0.000 2.743 127 T HA 0.605 4.963 4.350 0.013 0.000 0.292 127 T C -0.507 174.109 174.700 -0.139 0.000 0.972 127 T CA 0.197 62.171 62.100 -0.211 0.000 0.967 127 T CB 0.264 68.994 68.868 -0.230 0.000 0.926 127 T HN 0.482 nan 8.240 nan 0.000 0.459 128 F N 2.162 122.145 119.950 0.054 0.000 2.471 128 F HA 0.357 4.893 4.527 0.015 0.000 0.353 128 F C 0.525 176.400 175.800 0.125 0.000 1.113 128 F CA -0.478 57.585 58.000 0.106 0.000 1.262 128 F CB 0.775 39.789 39.000 0.024 0.000 1.146 128 F HN 0.167 nan 8.300 nan 0.000 0.578 129 V N 3.131 123.262 119.914 0.362 0.000 2.349 129 V HA 0.450 4.579 4.120 0.013 0.000 0.284 129 V C 0.297 176.521 176.094 0.216 0.000 1.014 129 V CA -0.814 61.631 62.300 0.242 0.000 0.826 129 V CB 1.152 33.092 31.823 0.194 0.000 1.009 129 V HN 0.892 nan 8.190 nan 0.000 0.431 130 G N 3.613 112.513 108.800 0.166 0.000 2.338 130 G HA2 0.536 4.504 3.960 0.013 0.000 0.298 130 G HA3 0.536 4.504 3.960 0.013 0.000 0.298 130 G C -0.254 174.712 174.900 0.110 0.000 1.140 130 G CA -0.400 44.776 45.100 0.126 0.000 0.860 130 G HN 0.862 nan 8.290 nan 0.000 0.470 131 V N 0.722 120.702 119.914 0.110 0.000 2.406 131 V HA 0.810 4.939 4.120 0.013 0.000 0.272 131 V C 0.377 176.524 176.094 0.089 0.000 1.043 131 V CA -0.805 61.556 62.300 0.103 0.000 0.915 131 V CB 0.516 32.407 31.823 0.114 0.000 0.988 131 V HN 1.023 nan 8.190 nan 0.000 0.466 132 A N 5.174 128.045 122.820 0.085 0.000 2.356 132 A HA 0.801 5.130 4.320 0.013 0.000 0.323 132 A C 0.195 177.837 177.584 0.096 0.000 1.119 132 A CA -1.184 50.907 52.037 0.089 0.000 0.790 132 A CB 1.236 20.294 19.000 0.096 0.000 1.273 132 A HN 0.899 nan 8.150 nan 0.000 0.452 133 R N 0.755 121.332 120.500 0.129 0.000 2.738 133 R HA 0.273 4.621 4.340 0.013 0.000 0.268 133 R C -2.416 173.997 176.300 0.189 0.000 1.062 133 R CA -1.280 54.913 56.100 0.155 0.000 1.158 133 R CB -0.187 30.224 30.300 0.185 0.000 1.046 133 R HN 0.405 nan 8.270 nan 0.000 0.493 134 P HA -0.089 nan 4.420 nan 0.000 0.260 134 P C 0.447 177.588 177.300 -0.265 0.000 1.172 134 P CA 1.205 64.280 63.100 -0.041 0.000 0.760 134 P CB 0.369 32.043 31.700 -0.043 0.000 0.773 135 G N 1.250 109.885 108.800 -0.276 0.000 2.162 135 G HA2 -0.254 3.714 3.960 0.013 0.000 0.260 135 G HA3 -0.254 3.714 3.960 0.013 0.000 0.260 135 G C -0.378 174.180 174.900 -0.571 0.000 0.976 135 G CA -0.177 44.653 45.100 -0.449 0.000 0.655 135 G HN 0.434 nan 8.290 nan 0.000 0.533 136 Y N -0.120 120.176 120.300 -0.006 0.000 2.549 136 Y HA 0.721 5.279 4.550 0.013 0.000 0.339 136 Y C 0.635 176.533 175.900 -0.004 0.000 1.053 136 Y CA -1.112 56.984 58.100 -0.007 0.000 1.105 136 Y CB 1.484 39.938 38.460 -0.010 0.000 1.258 136 Y HN 0.002 nan 8.280 nan 0.000 0.478 137 K N 2.072 122.572 120.400 0.166 0.000 2.259 137 K HA 0.624 4.952 4.320 0.013 0.000 0.249 137 K C -1.347 175.288 176.600 0.057 0.000 0.942 137 K CA -0.839 55.497 56.287 0.081 0.000 0.816 137 K CB 2.128 34.657 32.500 0.048 0.000 1.155 137 K HN 0.500 nan 8.250 nan 0.000 0.428 138 L N 2.040 123.285 121.223 0.035 0.000 2.312 138 L HA 0.471 4.819 4.340 0.013 0.000 0.281 138 L C 0.136 176.998 176.870 -0.014 0.000 1.070 138 L CA -0.666 54.180 54.840 0.010 0.000 0.805 138 L CB 1.047 43.115 42.059 0.015 0.000 1.174 138 L HN 0.446 nan 8.230 nan 0.000 0.434 139 R N 1.611 122.086 120.500 -0.042 0.000 2.360 139 R HA 0.561 4.909 4.340 0.013 0.000 0.318 139 R C -0.970 175.268 176.300 -0.104 0.000 0.950 139 R CA -0.124 55.938 56.100 -0.063 0.000 0.837 139 R CB 1.576 31.838 30.300 -0.064 0.000 1.165 139 R HN 0.713 nan 8.270 nan 0.000 0.458 140 T N 3.032 117.518 114.554 -0.114 0.000 2.942 140 T HA 0.337 4.695 4.350 0.013 0.000 0.327 140 T C -2.103 172.474 174.700 -0.206 0.000 1.360 140 T CA -1.227 60.761 62.100 -0.186 0.000 1.055 140 T CB 1.567 70.344 68.868 -0.152 0.000 1.261 140 T HN 0.517 nan 8.240 nan 0.000 0.485 141 P HA 0.115 nan 4.420 nan 0.000 0.229 141 P C -0.011 177.165 177.300 -0.207 0.000 1.160 141 P CA 0.333 63.249 63.100 -0.307 0.000 0.777 141 P CB 0.001 31.442 31.700 -0.432 0.000 0.814 142 Y N 1.423 121.686 120.300 -0.062 0.000 2.301 142 Y HA 0.315 4.874 4.550 0.014 0.000 0.328 142 Y C -1.609 174.283 175.900 -0.013 0.000 1.242 142 Y CA -3.155 54.920 58.100 -0.042 0.000 1.323 142 Y CB -0.207 38.209 38.460 -0.073 0.000 1.266 142 Y HN -0.135 nan 8.280 nan 0.000 0.527 143 P HA 0.192 nan 4.420 nan 0.000 0.271 143 P C -0.881 176.513 177.300 0.155 0.000 1.226 143 P CA 0.265 63.442 63.100 0.128 0.000 0.765 143 P CB 0.769 32.529 31.700 0.100 0.000 0.835 144 I N 1.539 122.185 120.570 0.127 0.000 2.894 144 I HA 0.364 4.542 4.170 0.013 0.000 0.302 144 I C -0.928 175.261 176.117 0.120 0.000 1.188 144 I CA -0.591 60.800 61.300 0.151 0.000 1.014 144 I CB 2.431 40.505 38.000 0.125 0.000 1.242 144 I HN 0.109 nan 8.210 nan 0.000 0.430 145 T N 3.902 118.541 114.554 0.141 0.000 2.837 145 T HA 0.395 4.753 4.350 0.013 0.000 0.285 145 T C -0.447 174.318 174.700 0.109 0.000 0.984 145 T CA -0.204 61.966 62.100 0.117 0.000 1.049 145 T CB 1.186 70.136 68.868 0.136 0.000 0.947 145 T HN 0.557 nan 8.240 nan 0.000 0.472 146 T N 2.909 117.512 114.554 0.081 0.000 2.794 146 T HA 0.560 4.918 4.350 0.013 0.000 0.280 146 T C -0.411 174.330 174.700 0.068 0.000 0.987 146 T CA -0.508 61.636 62.100 0.074 0.000 0.993 146 T CB 1.063 69.965 68.868 0.058 0.000 0.939 146 T HN 0.302 nan 8.240 nan 0.000 0.449 147 V N 3.574 123.534 119.914 0.077 0.000 2.487 147 V HA 0.329 4.457 4.120 0.013 0.000 0.298 147 V C 0.010 176.150 176.094 0.075 0.000 1.028 147 V CA -0.955 61.389 62.300 0.073 0.000 0.860 147 V CB 1.851 33.724 31.823 0.084 0.000 0.991 147 V HN 0.853 nan 8.190 nan 0.000 0.427 148 E N 5.275 125.513 120.200 0.063 0.000 2.259 148 E HA 0.598 4.956 4.350 0.013 0.000 0.281 148 E C -1.019 175.625 176.600 0.073 0.000 1.037 148 E CA -0.128 56.306 56.400 0.058 0.000 0.854 148 E CB 1.410 31.128 29.700 0.030 0.000 1.051 148 E HN 0.498 nan 8.360 nan 0.000 0.409 149 I N 3.930 124.541 120.570 0.067 0.000 2.644 149 I HA 0.249 4.428 4.170 0.013 0.000 0.291 149 I C -2.513 173.578 176.117 -0.043 0.000 1.180 149 I CA -2.623 58.723 61.300 0.077 0.000 1.040 149 I CB 2.151 40.237 38.000 0.143 0.000 1.255 149 I HN 0.226 nan 8.210 nan 0.000 0.422 150 P HA 0.026 nan 4.420 nan 0.000 0.267 150 P C -0.613 176.263 177.300 -0.706 0.000 1.200 150 P CA -0.083 62.727 63.100 -0.483 0.000 0.772 150 P CB 0.541 31.792 31.700 -0.749 0.000 0.855 151 E N 1.681 121.617 120.200 -0.441 0.000 2.180 151 E HA 0.144 4.503 4.350 0.013 0.000 0.283 151 E C -0.662 175.729 176.600 -0.349 0.000 1.061 151 E CA 0.283 56.514 56.400 -0.283 0.000 0.861 151 E CB -0.448 29.186 29.700 -0.110 0.000 1.056 151 E HN 0.330 nan 8.360 nan 0.000 0.407 152 F N 3.656 123.640 119.950 0.055 0.000 2.749 152 F HA 0.274 4.809 4.527 0.013 0.000 0.300 152 F C 1.799 177.613 175.800 0.024 0.000 1.103 152 F CA 0.328 58.357 58.000 0.047 0.000 1.342 152 F CB 0.358 39.399 39.000 0.068 0.000 1.098 152 F HN 0.703 nan 8.300 nan 0.000 0.586 153 A N -0.369 122.535 122.820 0.139 0.000 3.930 153 A HA -0.261 4.067 4.320 0.013 0.000 0.267 153 A C 0.623 178.219 177.584 0.019 0.000 0.971 153 A CA 0.803 52.879 52.037 0.064 0.000 1.197 153 A CB -2.152 16.880 19.000 0.053 0.000 1.073 153 A HN 0.233 nan 8.150 nan 0.000 0.871 154 V N 1.986 121.906 119.914 0.010 0.000 2.572 154 V HA 0.564 4.692 4.120 0.013 0.000 0.291 154 V C 0.415 176.307 176.094 -0.336 0.000 1.039 154 V CA 0.984 63.187 62.300 -0.162 0.000 1.055 154 V CB 1.275 32.987 31.823 -0.184 0.000 0.969 154 V HN 1.761 nan 8.190 nan 0.000 0.482 155 S N 3.578 119.070 115.700 -0.347 0.000 2.588 155 S HA 0.436 4.914 4.470 0.013 0.000 0.275 155 S C 0.647 175.153 174.600 -0.157 0.000 1.130 155 S CA -0.044 58.016 58.200 -0.234 0.000 0.855 155 S CB 1.715 64.893 63.200 -0.036 0.000 1.116 155 S HN 0.677 nan 8.310 nan 0.000 0.472 156 S N 1.552 117.322 115.700 0.115 0.000 2.383 156 S HA -0.099 4.379 4.470 0.013 0.000 0.229 156 S C 1.925 176.529 174.600 0.007 0.000 1.030 156 S CA 1.784 60.071 58.200 0.145 0.000 1.002 156 S CB -0.626 62.709 63.200 0.225 0.000 0.829 156 S HN 0.741 nan 8.310 nan 0.000 0.467 157 S N 1.642 117.349 115.700 0.013 0.000 2.382 157 S HA -0.064 4.414 4.470 0.013 0.000 0.228 157 S C 1.799 176.384 174.600 -0.025 0.000 1.027 157 S CA 0.989 59.187 58.200 -0.004 0.000 0.991 157 S CB -0.456 62.751 63.200 0.012 0.000 0.823 157 S HN 0.387 nan 8.310 nan 0.000 0.469 158 L N 2.090 123.287 121.223 -0.043 0.000 1.994 158 L HA -0.015 4.333 4.340 0.013 0.000 0.208 158 L C 1.950 178.773 176.870 -0.078 0.000 1.071 158 L CA 1.703 56.508 54.840 -0.059 0.000 0.745 158 L CB -0.723 41.290 42.059 -0.078 0.000 0.892 158 L HN 0.276 nan 8.230 nan 0.000 0.431 159 L N -0.919 120.251 121.223 -0.089 0.000 2.083 159 L HA -0.171 4.177 4.340 0.013 0.000 0.209 159 L C 2.783 179.626 176.870 -0.046 0.000 1.083 159 L CA 1.239 56.018 54.840 -0.103 0.000 0.752 159 L CB -0.644 41.407 42.059 -0.013 0.000 0.899 159 L HN 0.266 nan 8.230 nan 0.000 0.433 160 R N 0.111 120.574 120.500 -0.063 0.000 2.081 160 R HA -0.213 4.135 4.340 0.013 0.000 0.235 160 R C 2.245 178.585 176.300 0.065 0.000 1.131 160 R CA 1.579 57.653 56.100 -0.044 0.000 0.960 160 R CB -0.256 29.957 30.300 -0.145 0.000 0.856 160 R HN 0.246 nan 8.270 nan 0.000 0.436 161 E N 1.091 121.299 120.200 0.013 0.000 2.058 161 E HA -0.185 4.173 4.350 0.013 0.000 0.194 161 E C 1.908 178.507 176.600 -0.000 0.000 0.997 161 E CA 1.535 57.945 56.400 0.016 0.000 0.801 161 E CB 0.037 29.735 29.700 -0.003 0.000 0.746 161 E HN 0.185 nan 8.360 nan 0.000 0.450 162 R N -1.046 119.414 120.500 -0.068 0.000 2.083 162 R HA -0.166 4.182 4.340 0.013 0.000 0.237 162 R C 2.435 178.668 176.300 -0.113 0.000 1.137 162 R CA 1.773 57.791 56.100 -0.137 0.000 0.951 162 R CB -0.599 29.545 30.300 -0.261 0.000 0.851 162 R HN 0.363 nan 8.270 nan 0.000 0.434 163 Y N 0.787 121.105 120.300 0.031 0.000 2.274 163 Y HA -0.174 4.384 4.550 0.014 0.000 0.290 163 Y C 2.569 178.510 175.900 0.070 0.000 1.145 163 Y CA 0.846 58.987 58.100 0.069 0.000 1.203 163 Y CB 0.011 38.558 38.460 0.145 0.000 0.984 163 Y HN -0.095 nan 8.280 nan 0.000 0.533 164 K N 1.165 121.688 120.400 0.205 0.000 2.147 164 K HA -0.178 4.150 4.320 0.013 0.000 0.205 164 K C 0.917 177.567 176.600 0.084 0.000 1.049 164 K CA 1.485 57.852 56.287 0.133 0.000 0.936 164 K CB -0.114 32.448 32.500 0.103 0.000 0.722 164 K HN 0.483 nan 8.250 nan 0.000 0.446 165 E N 0.423 120.658 120.200 0.059 0.000 2.476 165 E HA 0.009 4.367 4.350 0.013 0.000 0.191 165 E C -0.438 176.182 176.600 0.034 0.000 1.064 165 E CA -0.082 56.338 56.400 0.032 0.000 0.866 165 E CB 0.187 29.892 29.700 0.009 0.000 0.952 165 E HN 0.162 nan 8.360 nan 0.000 0.492 166 K N 0.954 121.392 120.400 0.064 0.000 3.117 166 K HA -0.196 4.132 4.320 0.013 0.000 0.269 166 K C -0.503 176.118 176.600 0.035 0.000 1.098 166 K CA 0.695 57.024 56.287 0.071 0.000 0.785 166 K CB -1.213 31.318 32.500 0.053 0.000 1.242 166 K HN 0.101 nan 8.250 nan 0.000 0.491 167 K N 0.502 120.895 120.400 -0.011 0.000 2.095 167 K HA 0.280 4.608 4.320 0.013 0.000 0.252 167 K C 0.472 177.004 176.600 -0.113 0.000 0.977 167 K CA -0.506 55.746 56.287 -0.058 0.000 0.900 167 K CB 1.522 33.969 32.500 -0.089 0.000 1.060 167 K HN 0.036 nan 8.250 nan 0.000 0.449 168 T N -0.603 113.899 114.554 -0.087 0.000 2.904 168 T HA 0.113 4.471 4.350 0.013 0.000 0.290 168 T C 0.190 174.769 174.700 -0.201 0.000 1.018 168 T CA -0.516 61.525 62.100 -0.099 0.000 1.075 168 T CB 0.278 69.121 68.868 -0.042 0.000 0.986 168 T HN 0.635 nan 8.240 nan 0.000 0.523 169 C N 4.047 123.219 119.300 -0.213 0.000 2.742 169 C HA 0.418 4.886 4.460 0.013 0.000 0.283 169 C C 0.765 175.698 174.990 -0.095 0.000 1.451 169 C CA -0.725 58.176 59.018 -0.195 0.000 1.785 169 C CB -1.708 25.859 27.740 -0.289 0.000 2.664 169 C HN 0.878 nan 8.230 nan 0.000 0.544 170 K N 0.664 120.987 120.400 -0.129 0.000 2.524 170 K HA -0.015 4.313 4.320 0.013 0.000 0.279 170 K C 0.138 176.616 176.600 -0.202 0.000 0.993 170 K CA 0.897 57.010 56.287 -0.290 0.000 1.030 170 K CB 0.135 32.346 32.500 -0.481 0.000 0.891 170 K HN 0.500 nan 8.250 nan 0.000 0.488 171 Y N 0.291 120.649 120.300 0.097 0.000 4.936 171 Y HA -0.282 4.276 4.550 0.013 0.000 0.260 171 Y C 0.529 176.584 175.900 0.257 0.000 0.928 171 Y CA 0.889 59.111 58.100 0.205 0.000 1.869 171 Y CB -1.890 36.643 38.460 0.122 0.000 1.344 171 Y HN 0.582 nan 8.280 nan 0.000 0.521 172 L N -0.299 121.023 121.223 0.165 0.000 2.609 172 L HA 0.351 4.699 4.340 0.013 0.000 0.230 172 L C 0.651 177.395 176.870 -0.210 0.000 1.087 172 L CA 0.510 55.405 54.840 0.093 0.000 0.874 172 L CB 0.597 42.660 42.059 0.008 0.000 1.114 172 L HN 0.242 nan 8.230 nan 0.000 0.488 173 L N -4.861 116.011 121.223 -0.584 0.000 2.671 173 L HA 0.669 5.017 4.340 0.013 0.000 0.259 173 L C -2.919 173.431 176.870 -0.867 0.000 1.021 173 L CA -1.984 52.346 54.840 -0.849 0.000 0.871 173 L CB 1.370 43.310 42.059 -0.197 0.000 1.472 173 L HN -0.330 nan 8.230 nan 0.000 0.410 174 P HA 0.054 nan 4.420 nan 0.000 0.264 174 P C 0.238 177.483 177.300 -0.092 0.000 1.183 174 P CA 0.121 63.114 63.100 -0.179 0.000 0.763 174 P CB 0.545 32.214 31.700 -0.051 0.000 0.807 175 E N 3.109 123.297 120.200 -0.019 0.000 2.086 175 E HA -0.260 4.098 4.350 0.013 0.000 0.200 175 E C 1.419 178.019 176.600 -0.000 0.000 1.012 175 E CA 1.768 58.158 56.400 -0.017 0.000 0.812 175 E CB -0.174 29.528 29.700 0.002 0.000 0.743 175 E HN 0.525 nan 8.360 nan 0.000 0.453 176 K N 0.277 120.680 120.400 0.005 0.000 2.152 176 K HA -0.103 4.225 4.320 0.013 0.000 0.206 176 K C 2.212 178.832 176.600 0.033 0.000 1.048 176 K CA 1.063 57.359 56.287 0.014 0.000 0.933 176 K CB 0.009 32.506 32.500 -0.005 0.000 0.721 176 K HN -0.012 nan 8.250 nan 0.000 0.447 177 V N 0.973 120.895 119.914 0.013 0.000 2.407 177 V HA -0.222 3.906 4.120 0.013 0.000 0.245 177 V C 2.401 178.558 176.094 0.105 0.000 1.041 177 V CA 1.706 64.032 62.300 0.044 0.000 1.040 177 V CB -0.456 31.370 31.823 0.005 0.000 0.671 177 V HN 0.304 nan 8.190 nan 0.000 0.455 178 Q N 0.850 120.702 119.800 0.087 0.000 2.077 178 Q HA -0.200 4.148 4.340 0.013 0.000 0.206 178 Q C 2.021 178.079 176.000 0.097 0.000 0.989 178 Q CA 2.611 58.496 55.803 0.136 0.000 0.853 178 Q CB -0.789 28.006 28.738 0.096 0.000 0.907 178 Q HN 0.400 nan 8.270 nan 0.000 0.418 179 V N 0.220 120.176 119.914 0.070 0.000 2.332 179 V HA -0.260 3.868 4.120 0.013 0.000 0.248 179 V C 2.098 178.220 176.094 0.046 0.000 1.055 179 V CA 2.119 64.448 62.300 0.049 0.000 1.038 179 V CB -0.888 30.960 31.823 0.042 0.000 0.651 179 V HN 0.549 nan 8.190 nan 0.000 0.450 180 Y N 0.348 120.625 120.300 -0.038 0.000 2.145 180 Y HA -0.218 4.340 4.550 0.015 0.000 0.286 180 Y C 2.256 178.102 175.900 -0.089 0.000 1.145 180 Y CA 1.776 59.842 58.100 -0.057 0.000 1.148 180 Y CB -0.173 38.254 38.460 -0.055 0.000 0.981 180 Y HN 0.169 nan 8.280 nan 0.000 0.507 181 I N 0.268 120.843 120.570 0.009 0.000 2.127 181 I HA -0.323 3.855 4.170 0.013 0.000 0.241 181 I C 2.299 178.257 176.117 -0.264 0.000 1.075 181 I CA 1.983 63.169 61.300 -0.191 0.000 1.334 181 I CB -0.430 37.369 38.000 -0.335 0.000 1.040 181 I HN 0.299 nan 8.210 nan 0.000 0.405 182 E N 0.149 120.260 120.200 -0.148 0.000 2.150 182 E HA -0.224 4.134 4.350 0.013 0.000 0.193 182 E C 2.276 178.809 176.600 -0.112 0.000 0.985 182 E CA 0.618 56.972 56.400 -0.077 0.000 0.814 182 E CB -0.082 29.642 29.700 0.040 0.000 0.752 182 E HN 0.334 nan 8.360 nan 0.000 0.466 183 R N 1.019 121.431 120.500 -0.146 0.000 2.073 183 R HA -0.083 4.265 4.340 0.013 0.000 0.234 183 R C 1.501 177.666 176.300 -0.224 0.000 1.134 183 R CA 1.298 57.300 56.100 -0.163 0.000 0.952 183 R CB 0.034 30.235 30.300 -0.165 0.000 0.850 183 R HN 0.110 nan 8.270 nan 0.000 0.433 184 N N -0.241 118.245 118.700 -0.356 0.000 2.398 184 N HA 0.009 4.757 4.740 0.013 0.000 0.188 184 N C 0.290 175.641 175.510 -0.265 0.000 1.122 184 N CA 0.911 53.744 53.050 -0.362 0.000 0.866 184 N CB 0.907 39.044 38.487 -0.584 0.000 0.970 184 N HN 0.467 nan 8.380 nan 0.000 0.462 185 G N 1.656 110.325 108.800 -0.219 0.000 2.295 185 G HA2 -0.272 3.696 3.960 0.013 0.000 0.287 185 G HA3 -0.272 3.696 3.960 0.013 0.000 0.287 185 G C 0.043 174.820 174.900 -0.205 0.000 1.055 185 G CA 0.059 45.061 45.100 -0.163 0.000 0.922 185 G HN 0.258 nan 8.290 nan 0.000 0.503 186 L N -1.116 119.922 121.223 -0.308 0.000 2.436 186 L HA 0.385 4.733 4.340 0.013 0.000 0.265 186 L C 1.409 178.075 176.870 -0.339 0.000 1.168 186 L CA -0.695 53.851 54.840 -0.490 0.000 0.815 186 L CB 0.297 41.903 42.059 -0.755 0.000 1.109 186 L HN 0.398 nan 8.230 nan 0.000 0.462 187 Y N -0.641 119.627 120.300 -0.054 0.000 3.689 187 Y HA -0.248 4.310 4.550 0.013 0.000 0.221 187 Y C 0.404 176.331 175.900 0.045 0.000 1.247 187 Y CA 0.273 58.381 58.100 0.014 0.000 1.671 187 Y CB -2.404 36.088 38.460 0.053 0.000 1.521 187 Y HN 0.585 nan 8.280 nan 0.000 0.632 188 E N 0.000 120.251 120.200 0.084 0.000 2.725 188 E HA 0.000 4.358 4.350 0.013 0.000 0.291 188 E CA 0.000 56.442 56.400 0.070 0.000 0.976 188 E CB 0.000 29.718 29.700 0.029 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440