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 3e27_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRDI 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 0.000 176.242 176.300 -0.097 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 R N 2.453 122.898 120.500 -0.091 0.000 2.056 2 R HA 0.271 4.586 4.340 -0.042 0.000 0.227 2 R C -0.019 176.180 176.300 -0.168 0.000 1.149 2 R CA 1.627 57.658 56.100 -0.115 0.000 0.937 2 R CB 0.356 30.616 30.300 -0.066 0.000 0.835 2 R HN 0.654 nan 8.270 nan 0.000 0.430 3 K N 0.922 121.237 120.400 -0.141 0.000 2.263 3 K HA 0.287 4.582 4.320 -0.042 0.000 0.282 3 K C -0.845 175.616 176.600 -0.232 0.000 1.089 3 K CA 0.021 56.215 56.287 -0.156 0.000 0.907 3 K CB 0.890 33.284 32.500 -0.177 0.000 1.148 3 K HN 0.205 nan 8.250 nan 0.000 0.470 4 I N 1.884 122.290 120.570 -0.274 0.000 2.466 4 I HA 0.249 4.394 4.170 -0.042 0.000 0.289 4 I C 0.532 176.522 176.117 -0.213 0.000 1.026 4 I CA -0.896 60.181 61.300 -0.371 0.000 1.078 4 I CB 2.088 39.630 38.000 -0.763 0.000 1.249 4 I HN 0.584 nan 8.210 nan 0.000 0.429 5 G N 6.183 114.879 108.800 -0.172 0.000 2.444 5 G HA2 0.593 4.528 3.960 -0.042 0.000 0.268 5 G HA3 0.593 4.528 3.960 -0.042 0.000 0.268 5 G C -0.944 173.871 174.900 -0.142 0.000 1.203 5 G CA -0.294 44.756 45.100 -0.083 0.000 0.835 5 G HN 0.602 nan 8.290 nan 0.000 0.543 6 I N 2.346 122.835 120.570 -0.136 0.000 2.500 6 I HA 0.463 4.608 4.170 -0.042 0.000 0.286 6 I C -0.966 174.825 176.117 -0.542 0.000 1.063 6 I CA -1.096 60.065 61.300 -0.233 0.000 1.062 6 I CB 1.481 39.423 38.000 -0.097 0.000 1.223 6 I HN 0.441 nan 8.210 nan 0.000 0.435 7 I N 8.103 128.369 120.570 -0.508 0.000 2.306 7 I HA 0.538 4.683 4.170 -0.042 0.000 0.288 7 I C 0.430 176.390 176.117 -0.261 0.000 1.036 7 I CA -0.201 60.807 61.300 -0.487 0.000 1.221 7 I CB 0.637 38.363 38.000 -0.457 0.000 1.385 7 I HN 0.703 nan 8.210 nan 0.000 0.472 8 G N 4.645 113.210 108.800 -0.392 0.000 2.467 8 G HA2 0.600 4.535 3.960 -0.042 0.000 0.257 8 G HA3 0.600 4.535 3.960 -0.042 0.000 0.257 8 G C -0.259 174.568 174.900 -0.123 0.000 1.227 8 G CA -0.026 45.079 45.100 0.009 0.000 0.835 8 G HN 0.926 nan 8.290 nan 0.000 0.556 9 G N -0.399 108.180 108.800 -0.367 0.000 2.601 9 G HA2 0.442 4.377 3.960 -0.042 0.000 0.291 9 G HA3 0.442 4.377 3.960 -0.042 0.000 0.291 9 G C 0.257 174.659 174.900 -0.831 0.000 1.456 9 G CA 0.154 44.582 45.100 -1.121 0.000 0.804 9 G HN 0.462 nan 8.290 nan 0.000 0.499 10 T N 0.101 114.256 114.554 -0.664 0.000 2.976 10 T HA 0.145 4.469 4.350 -0.042 0.000 0.257 10 T C 0.819 175.397 174.700 -0.202 0.000 1.051 10 T CA 0.848 62.768 62.100 -0.300 0.000 1.141 10 T CB -0.423 68.352 68.868 -0.155 0.000 0.881 10 T HN 0.789 nan 8.240 nan 0.000 0.461 11 F N 1.765 121.652 119.950 -0.104 0.000 2.891 11 F HA -0.157 4.350 4.527 -0.033 0.000 0.272 11 F C 0.021 175.824 175.800 0.005 0.000 1.004 11 F CA -0.154 57.761 58.000 -0.142 0.000 0.938 11 F CB -1.575 37.300 39.000 -0.208 0.000 0.939 11 F HN 0.134 nan 8.300 nan 0.000 0.833 12 D N 1.472 121.971 120.400 0.164 0.000 2.607 12 D HA 0.283 4.898 4.640 -0.042 0.000 0.318 12 D C -2.491 173.892 176.300 0.139 0.000 1.212 12 D CA -1.768 52.343 54.000 0.185 0.000 0.861 12 D CB 1.086 41.957 40.800 0.119 0.000 1.064 12 D HN 0.041 nan 8.370 nan 0.000 0.500 13 P HA 0.443 nan 4.420 nan 0.000 0.283 13 P C -2.851 174.626 177.300 0.294 0.000 1.271 13 P CA -1.772 61.498 63.100 0.282 0.000 0.841 13 P CB 1.014 32.908 31.700 0.322 0.000 1.122 14 P HA 0.149 nan 4.420 nan 0.000 0.272 14 P C -0.656 176.770 177.300 0.211 0.000 1.223 14 P CA 0.675 63.935 63.100 0.267 0.000 0.784 14 P CB 0.137 31.842 31.700 0.008 0.000 0.923 15 H N -1.990 117.272 119.070 0.319 0.000 2.928 15 H HA 0.332 4.860 4.556 -0.046 0.000 0.285 15 H C 0.386 175.708 175.328 -0.011 0.000 1.438 15 H CA -0.801 55.236 56.048 -0.018 0.000 1.176 15 H CB -0.412 29.290 29.762 -0.099 0.000 1.864 15 H HN 0.182 nan 8.280 nan 0.000 0.567 16 Y N -0.045 120.449 120.300 0.322 0.000 2.333 16 Y HA -0.095 4.447 4.550 -0.013 0.000 0.290 16 Y C 2.603 178.694 175.900 0.318 0.000 1.144 16 Y CA 0.894 59.178 58.100 0.307 0.000 1.228 16 Y CB -0.102 38.583 38.460 0.376 0.000 0.985 16 Y HN 0.894 nan 8.280 nan 0.000 0.542 17 G N -0.979 108.103 108.800 0.469 0.000 2.432 17 G HA2 -0.246 3.689 3.960 -0.042 0.000 0.219 17 G HA3 -0.246 3.689 3.960 -0.042 0.000 0.219 17 G C 0.963 175.992 174.900 0.215 0.000 1.135 17 G CA 1.104 46.383 45.100 0.298 0.000 0.767 17 G HN 0.496 nan 8.290 nan 0.000 0.550 18 H N -0.313 118.880 119.070 0.205 0.000 2.372 18 H HA 0.177 4.703 4.556 -0.050 0.000 0.301 18 H C 2.581 178.050 175.328 0.236 0.000 1.065 18 H CA 0.694 56.843 56.048 0.169 0.000 1.364 18 H CB 0.035 29.887 29.762 0.149 0.000 1.406 18 H HN 0.210 nan 8.280 nan 0.000 0.521 19 L N -0.047 121.413 121.223 0.394 0.000 2.109 19 L HA -0.135 4.180 4.340 -0.042 0.000 0.207 19 L C 2.249 179.371 176.870 0.421 0.000 1.086 19 L CA 0.330 55.404 54.840 0.389 0.000 0.760 19 L CB -0.180 42.149 42.059 0.449 0.000 0.910 19 L HN 0.234 nan 8.230 nan 0.000 0.437 20 L N 0.946 122.408 121.223 0.398 0.000 1.976 20 L HA -0.215 4.100 4.340 -0.042 0.000 0.209 20 L C 2.423 179.472 176.870 0.298 0.000 1.071 20 L CA 1.958 57.006 54.840 0.345 0.000 0.746 20 L CB -0.458 41.808 42.059 0.344 0.000 0.890 20 L HN 0.283 nan 8.230 nan 0.000 0.432 21 I N -2.645 118.080 120.570 0.258 0.000 2.315 21 I HA -0.131 4.014 4.170 -0.042 0.000 0.248 21 I C 2.334 178.556 176.117 0.175 0.000 1.117 21 I CA 1.378 62.799 61.300 0.203 0.000 1.404 21 I CB -0.951 37.153 38.000 0.173 0.000 1.071 21 I HN 0.203 nan 8.210 nan 0.000 0.419 22 A N 1.855 124.757 122.820 0.138 0.000 1.877 22 A HA -0.274 4.021 4.320 -0.042 0.000 0.216 22 A C 2.159 179.957 177.584 0.357 0.000 1.186 22 A CA 2.424 54.486 52.037 0.042 0.000 0.620 22 A CB -1.142 17.665 19.000 -0.322 0.000 0.822 22 A HN 0.615 nan 8.150 nan 0.000 0.443 23 N N -0.513 118.516 118.700 0.548 0.000 2.142 23 N HA -0.134 4.581 4.740 -0.042 0.000 0.186 23 N C 1.711 177.553 175.510 0.553 0.000 1.023 23 N CA 1.543 54.999 53.050 0.677 0.000 0.852 23 N CB -0.147 38.720 38.487 0.633 0.000 0.998 23 N HN 0.422 nan 8.380 nan 0.000 0.424 24 E N -0.056 120.378 120.200 0.389 0.000 2.051 24 E HA -0.107 4.218 4.350 -0.042 0.000 0.192 24 E C 2.055 178.809 176.600 0.256 0.000 0.991 24 E CA 0.960 57.538 56.400 0.296 0.000 0.799 24 E CB -0.382 29.447 29.700 0.216 0.000 0.748 24 E HN 0.255 nan 8.360 nan 0.000 0.449 25 V N 0.972 121.022 119.914 0.226 0.000 2.427 25 V HA -0.249 3.846 4.120 -0.042 0.000 0.248 25 V C 2.224 178.398 176.094 0.135 0.000 1.051 25 V CA 1.685 64.077 62.300 0.153 0.000 1.048 25 V CB -0.768 31.125 31.823 0.117 0.000 0.666 25 V HN 0.243 nan 8.190 nan 0.000 0.456 26 Y N 1.138 121.494 120.300 0.093 0.000 2.128 26 Y HA -0.320 4.209 4.550 -0.035 0.000 0.284 26 Y C 2.589 178.436 175.900 -0.088 0.000 1.154 26 Y CA 2.391 60.502 58.100 0.020 0.000 1.149 26 Y CB -0.382 38.167 38.460 0.148 0.000 0.976 26 Y HN 0.361 nan 8.280 nan 0.000 0.505 27 H N -0.726 118.388 119.070 0.073 0.000 2.363 27 H HA -0.001 4.529 4.556 -0.044 0.000 0.301 27 H C 2.305 177.584 175.328 -0.081 0.000 1.074 27 H CA 1.310 57.322 56.048 -0.060 0.000 1.354 27 H CB -0.307 29.500 29.762 0.075 0.000 1.397 27 H HN 0.464 nan 8.280 nan 0.000 0.516 28 A N 0.419 123.292 122.820 0.089 0.000 1.933 28 A HA -0.074 4.221 4.320 -0.042 0.000 0.218 28 A C 1.807 179.379 177.584 -0.019 0.000 1.175 28 A CA 1.261 53.325 52.037 0.046 0.000 0.628 28 A CB -0.266 18.776 19.000 0.070 0.000 0.814 28 A HN 0.366 nan 8.150 nan 0.000 0.444 29 L N -1.488 119.688 121.223 -0.078 0.000 2.808 29 L HA 0.171 4.486 4.340 -0.042 0.000 0.246 29 L C 0.458 177.205 176.870 -0.204 0.000 1.153 29 L CA 0.015 54.778 54.840 -0.129 0.000 0.956 29 L CB -0.127 41.831 42.059 -0.168 0.000 1.270 29 L HN 0.462 nan 8.230 nan 0.000 0.528 30 N N 1.670 120.222 118.700 -0.246 0.000 2.714 30 N HA -0.198 4.517 4.740 -0.042 0.000 0.253 30 N C -0.405 174.897 175.510 -0.348 0.000 1.024 30 N CA 0.475 53.342 53.050 -0.306 0.000 0.726 30 N CB -1.197 37.180 38.487 -0.183 0.000 0.908 30 N HN 0.292 nan 8.380 nan 0.000 0.542 31 L N 0.157 121.114 121.223 -0.444 0.000 2.452 31 L HA 0.110 4.425 4.340 -0.042 0.000 0.267 31 L C 1.922 178.668 176.870 -0.207 0.000 1.188 31 L CA -0.022 54.638 54.840 -0.299 0.000 0.821 31 L CB 0.601 42.566 42.059 -0.156 0.000 1.102 31 L HN 0.406 nan 8.230 nan 0.000 0.470 32 E N 1.613 121.775 120.200 -0.063 0.000 2.072 32 E HA -0.089 4.235 4.350 -0.042 0.000 0.190 32 E C 0.039 176.796 176.600 0.262 0.000 0.982 32 E CA 0.864 57.298 56.400 0.057 0.000 0.803 32 E CB 0.481 30.182 29.700 0.003 0.000 0.755 32 E HN 0.758 nan 8.360 nan 0.000 0.453 33 E N -1.522 118.813 120.200 0.224 0.000 2.439 33 E HA 0.413 4.738 4.350 -0.042 0.000 0.279 33 E C -1.446 175.281 176.600 0.213 0.000 1.077 33 E CA -0.952 55.627 56.400 0.299 0.000 0.849 33 E CB 1.698 31.567 29.700 0.282 0.000 1.408 33 E HN -0.065 nan 8.360 nan 0.000 0.457 34 V N 0.891 120.979 119.914 0.290 0.000 2.531 34 V HA 0.387 4.482 4.120 -0.042 0.000 0.301 34 V C -1.272 175.045 176.094 0.372 0.000 1.034 34 V CA -0.678 61.731 62.300 0.181 0.000 0.865 34 V CB 1.170 33.045 31.823 0.086 0.000 0.995 34 V HN 0.566 nan 8.190 nan 0.000 0.424 35 W N 3.955 125.219 121.300 -0.059 0.000 2.349 35 W HA 0.631 5.265 4.660 -0.043 0.000 0.309 35 W C -0.525 175.895 176.519 -0.165 0.000 1.083 35 W CA -1.728 55.605 57.345 -0.020 0.000 1.224 35 W CB 0.826 30.285 29.460 -0.002 0.000 1.256 35 W HN 0.358 nan 8.180 nan 0.000 0.461 36 F N 4.312 124.255 119.950 -0.012 0.000 2.420 36 F HA 0.285 4.804 4.527 -0.013 0.000 0.352 36 F C 0.314 176.093 175.800 -0.035 0.000 1.108 36 F CA -0.803 57.108 58.000 -0.148 0.000 1.162 36 F CB 0.726 39.442 39.000 -0.475 0.000 1.118 36 F HN -0.021 nan 8.300 nan 0.000 0.510 37 L N 7.675 129.036 121.223 0.230 0.000 2.387 37 L HA 0.531 4.845 4.340 -0.042 0.000 0.259 37 L C -2.539 174.524 176.870 0.321 0.000 1.050 37 L CA -2.173 52.797 54.840 0.217 0.000 0.922 37 L CB 0.451 42.607 42.059 0.162 0.000 1.280 37 L HN 0.183 nan 8.230 nan 0.000 0.449 38 P HA 0.124 nan 4.420 nan 0.000 0.276 38 P C -1.012 176.361 177.300 0.122 0.000 1.235 38 P CA -0.049 63.230 63.100 0.299 0.000 0.772 38 P CB 0.524 32.355 31.700 0.219 0.000 0.871 39 N N 2.323 121.057 118.700 0.057 0.000 2.515 39 N HA 0.051 4.766 4.740 -0.042 0.000 0.279 39 N C 0.740 176.244 175.510 -0.011 0.000 1.164 39 N CA -0.542 52.510 53.050 0.003 0.000 0.982 39 N CB 1.145 39.606 38.487 -0.044 0.000 1.170 39 N HN 0.283 nan 8.380 nan 0.000 0.474 40 Q N 1.732 121.513 119.800 -0.031 0.000 1.984 40 Q HA 0.191 4.506 4.340 -0.042 0.000 0.196 40 Q C -0.145 175.821 176.000 -0.057 0.000 0.975 40 Q CA 1.347 57.128 55.803 -0.037 0.000 0.827 40 Q CB 0.126 28.839 28.738 -0.043 0.000 0.894 40 Q HN 0.762 nan 8.270 nan 0.000 0.438 41 I N 2.497 123.014 120.570 -0.089 0.000 2.418 41 I HA 0.347 4.492 4.170 -0.042 0.000 0.287 41 I C -2.339 173.693 176.117 -0.141 0.000 1.008 41 I CA -2.782 58.451 61.300 -0.111 0.000 1.104 41 I CB 2.036 39.962 38.000 -0.124 0.000 1.264 41 I HN 0.100 nan 8.210 nan 0.000 0.438 42 P HA 0.049 nan 4.420 nan 0.000 0.261 42 P C -2.116 175.115 177.300 -0.114 0.000 1.203 42 P CA -1.104 61.939 63.100 -0.096 0.000 0.767 42 P CB 0.131 31.757 31.700 -0.122 0.000 0.785 43 P HA -0.171 nan 4.420 nan 0.000 0.222 43 P C 1.098 178.392 177.300 -0.010 0.000 1.147 43 P CA 1.717 64.658 63.100 -0.265 0.000 0.790 43 P CB -0.332 31.105 31.700 -0.439 0.000 0.780 44 H N -1.038 117.942 119.070 -0.150 0.000 2.592 44 H HA 0.278 4.808 4.556 -0.043 0.000 0.265 44 H C 0.490 175.761 175.328 -0.094 0.000 0.955 44 H CA 0.138 56.146 56.048 -0.066 0.000 1.175 44 H CB -0.190 29.492 29.762 -0.132 0.000 1.433 44 H HN 0.098 nan 8.280 nan 0.000 0.537 45 K N 1.234 121.376 120.400 -0.428 0.000 3.084 45 K HA 0.188 4.483 4.320 -0.042 0.000 0.210 45 K C 0.748 177.225 176.600 -0.206 0.000 1.137 45 K CA -0.164 55.891 56.287 -0.387 0.000 1.010 45 K CB 0.957 33.120 32.500 -0.561 0.000 0.806 45 K HN 0.154 nan 8.250 nan 0.000 0.460 46 Q N 0.396 120.114 119.800 -0.136 0.000 2.084 46 Q HA -0.077 4.238 4.340 -0.042 0.000 0.202 46 Q C 0.983 176.937 176.000 -0.076 0.000 0.978 46 Q CA 1.047 56.789 55.803 -0.101 0.000 0.844 46 Q CB 0.062 28.754 28.738 -0.075 0.000 0.898 46 Q HN 0.333 nan 8.270 nan 0.000 0.426 47 G N 0.057 108.819 108.800 -0.064 0.000 2.320 47 G HA2 0.504 4.439 3.960 -0.042 0.000 0.300 47 G HA3 0.504 4.439 3.960 -0.042 0.000 0.300 47 G C -0.366 174.499 174.900 -0.058 0.000 1.126 47 G CA -0.232 44.840 45.100 -0.048 0.000 0.896 47 G HN 0.120 nan 8.290 nan 0.000 0.436 48 R N 0.864 121.334 120.500 -0.049 0.000 4.837 48 R HA 0.133 4.448 4.340 -0.042 0.000 0.225 48 R C -0.565 175.716 176.300 -0.031 0.000 0.896 48 R CA -0.278 55.793 56.100 -0.048 0.000 0.587 48 R CB -0.070 30.186 30.300 -0.075 0.000 2.075 48 R HN 0.506 nan 8.270 nan 0.000 0.355 49 D N -0.432 119.952 120.400 -0.027 0.000 2.845 49 D HA 0.260 4.875 4.640 -0.042 0.000 0.155 49 D C -0.479 175.818 176.300 -0.005 0.000 1.490 49 D CA 1.111 55.105 54.000 -0.010 0.000 1.548 49 D CB 0.506 41.309 40.800 0.005 0.000 1.523 49 D HN 0.521 nan 8.370 nan 0.000 0.233 50 I N 0.470 121.048 120.570 0.014 0.000 9.058 50 I HA -0.218 3.927 4.170 -0.042 0.000 0.126 50 I C -0.206 175.937 176.117 0.044 0.000 1.865 50 I CA 0.424 61.744 61.300 0.033 0.000 2.042 50 I CB -1.235 36.767 38.000 0.002 0.000 3.943 50 I HN 0.251 nan 8.210 nan 0.000 0.170 51 T N 3.826 118.426 114.554 0.077 0.000 2.860 51 T HA 0.564 4.889 4.350 -0.042 0.000 0.299 51 T C 0.734 175.450 174.700 0.026 0.000 1.045 51 T CA 0.078 62.206 62.100 0.046 0.000 1.071 51 T CB 1.053 69.948 68.868 0.043 0.000 0.985 51 T HN 1.958 nan 8.240 nan 0.000 0.537 52 S N 1.975 117.681 115.700 0.009 0.000 2.550 52 S HA -0.034 4.411 4.470 -0.042 0.000 0.285 52 S C 1.604 176.210 174.600 0.010 0.000 1.326 52 S CA -0.276 57.926 58.200 0.004 0.000 1.037 52 S CB 0.499 63.699 63.200 -0.001 0.000 0.838 52 S HN 1.308 nan 8.310 nan 0.000 0.519 53 V N 1.414 121.329 119.914 0.002 0.000 2.332 53 V HA -0.175 3.920 4.120 -0.042 0.000 0.248 53 V C 2.488 178.579 176.094 -0.005 0.000 1.055 53 V CA 2.816 65.117 62.300 0.001 0.000 1.038 53 V CB -1.132 30.687 31.823 -0.006 0.000 0.651 53 V HN 1.064 nan 8.190 nan 0.000 0.450 54 E N 0.621 120.817 120.200 -0.006 0.000 2.058 54 E HA -0.171 4.154 4.350 -0.042 0.000 0.194 54 E C 2.290 178.886 176.600 -0.007 0.000 0.997 54 E CA 2.239 58.633 56.400 -0.010 0.000 0.801 54 E CB -0.659 29.040 29.700 -0.001 0.000 0.746 54 E HN 0.670 nan 8.360 nan 0.000 0.450 55 S N -0.360 115.355 115.700 0.025 0.000 2.395 55 S HA 0.000 4.445 4.470 -0.042 0.000 0.225 55 S C 1.867 176.457 174.600 -0.018 0.000 1.027 55 S CA 0.831 59.072 58.200 0.068 0.000 0.965 55 S CB -0.148 63.132 63.200 0.132 0.000 0.812 55 S HN 0.241 nan 8.310 nan 0.000 0.482 56 R N 0.887 121.391 120.500 0.007 0.000 2.091 56 R HA 0.016 4.331 4.340 -0.042 0.000 0.238 56 R C 2.268 178.537 176.300 -0.051 0.000 1.136 56 R CA 1.061 57.170 56.100 0.015 0.000 0.959 56 R CB -0.466 29.871 30.300 0.062 0.000 0.856 56 R HN 0.318 nan 8.270 nan 0.000 0.437 57 L N 0.905 122.089 121.223 -0.066 0.000 2.017 57 L HA -0.257 4.058 4.340 -0.042 0.000 0.208 57 L C 2.344 179.103 176.870 -0.185 0.000 1.073 57 L CA 1.624 56.399 54.840 -0.108 0.000 0.745 57 L CB -0.239 41.772 42.059 -0.079 0.000 0.894 57 L HN 0.334 nan 8.230 nan 0.000 0.432 58 Q N -0.911 118.752 119.800 -0.228 0.000 2.135 58 Q HA -0.258 4.057 4.340 -0.042 0.000 0.204 58 Q C 2.216 177.919 176.000 -0.494 0.000 0.981 58 Q CA 1.744 57.325 55.803 -0.370 0.000 0.856 58 Q CB -0.116 28.350 28.738 -0.453 0.000 0.902 58 Q HN 0.562 nan 8.270 nan 0.000 0.425 59 M N 0.097 119.406 119.600 -0.484 0.000 2.117 59 M HA -0.178 4.277 4.480 -0.042 0.000 0.262 59 M C 2.220 178.352 176.300 -0.280 0.000 1.065 59 M CA 1.242 56.321 55.300 -0.368 0.000 1.114 59 M CB -0.249 32.239 32.600 -0.186 0.000 1.361 59 M HN 0.284 nan 8.290 nan 0.000 0.408 60 L N 0.155 121.210 121.223 -0.280 0.000 2.046 60 L HA -0.233 4.082 4.340 -0.042 0.000 0.208 60 L C 2.197 178.844 176.870 -0.372 0.000 1.077 60 L CA 1.634 56.247 54.840 -0.379 0.000 0.747 60 L CB -0.276 41.542 42.059 -0.403 0.000 0.896 60 L HN 0.368 nan 8.230 nan 0.000 0.432 61 E N -0.164 119.862 120.200 -0.290 0.000 2.051 61 E HA -0.255 4.070 4.350 -0.042 0.000 0.192 61 E C 2.261 178.735 176.600 -0.211 0.000 0.991 61 E CA 1.220 57.478 56.400 -0.237 0.000 0.799 61 E CB -0.165 29.420 29.700 -0.191 0.000 0.748 61 E HN 0.443 nan 8.360 nan 0.000 0.449 62 L N 0.765 121.857 121.223 -0.218 0.000 2.012 62 L HA -0.239 4.075 4.340 -0.042 0.000 0.210 62 L C 2.611 179.393 176.870 -0.147 0.000 1.073 62 L CA 1.224 55.965 54.840 -0.166 0.000 0.748 62 L CB -0.527 41.424 42.059 -0.180 0.000 0.891 62 L HN 0.168 nan 8.230 nan 0.000 0.431 63 A N -0.411 122.290 122.820 -0.197 0.000 1.972 63 A HA -0.195 4.100 4.320 -0.042 0.000 0.219 63 A C 2.232 179.706 177.584 -0.183 0.000 1.169 63 A CA 2.305 54.227 52.037 -0.192 0.000 0.635 63 A CB -0.712 18.136 19.000 -0.255 0.000 0.810 63 A HN 0.552 nan 8.150 nan 0.000 0.446 64 T N -2.454 111.949 114.554 -0.252 0.000 3.010 64 T HA 0.118 4.442 4.350 -0.042 0.000 0.257 64 T C 1.389 176.037 174.700 -0.086 0.000 1.020 64 T CA 0.581 62.556 62.100 -0.208 0.000 0.938 64 T CB -0.036 68.535 68.868 -0.495 0.000 1.049 64 T HN 0.730 nan 8.240 nan 0.000 0.522 65 E N 2.213 122.356 120.200 -0.096 0.000 2.150 65 E HA -0.016 4.309 4.350 -0.042 0.000 0.193 65 E C 2.250 178.827 176.600 -0.038 0.000 0.985 65 E CA 0.970 57.328 56.400 -0.069 0.000 0.814 65 E CB -0.529 29.127 29.700 -0.072 0.000 0.752 65 E HN 0.533 nan 8.360 nan 0.000 0.466 66 A N 1.396 124.204 122.820 -0.020 0.000 2.076 66 A HA -0.121 4.174 4.320 -0.042 0.000 0.220 66 A C 0.855 178.424 177.584 -0.025 0.000 1.160 66 A CA 0.943 52.977 52.037 -0.005 0.000 0.653 66 A CB -0.143 18.873 19.000 0.027 0.000 0.801 66 A HN 0.173 nan 8.150 nan 0.000 0.455 67 E N -0.245 119.919 120.200 -0.060 0.000 2.113 67 E HA 0.222 4.547 4.350 -0.042 0.000 0.273 67 E C -0.078 176.429 176.600 -0.155 0.000 0.924 67 E CA -0.311 55.981 56.400 -0.179 0.000 0.764 67 E CB 1.375 30.771 29.700 -0.507 0.000 1.104 67 E HN 0.513 nan 8.360 nan 0.000 0.406 68 E N 1.673 121.848 120.200 -0.041 0.000 2.371 68 E HA -0.105 4.219 4.350 -0.042 0.000 0.194 68 E C 1.055 177.661 176.600 0.009 0.000 1.012 68 E CA 0.298 56.693 56.400 -0.009 0.000 0.860 68 E CB 0.268 29.971 29.700 0.005 0.000 0.811 68 E HN 0.461 nan 8.360 nan 0.000 0.502 69 H N -1.370 117.511 119.070 -0.315 0.000 2.539 69 H HA 0.102 4.634 4.556 -0.040 0.000 0.267 69 H C -0.053 175.271 175.328 -0.007 0.000 0.982 69 H CA -0.138 55.722 56.048 -0.314 0.000 1.146 69 H CB -0.752 28.519 29.762 -0.818 0.000 1.382 69 H HN 0.015 nan 8.280 nan 0.000 0.577 70 F N 1.778 121.565 119.950 -0.273 0.000 2.469 70 F HA 0.445 4.939 4.527 -0.055 0.000 0.332 70 F C 0.362 176.149 175.800 -0.021 0.000 1.103 70 F CA -1.026 56.911 58.000 -0.105 0.000 0.979 70 F CB 1.976 40.861 39.000 -0.192 0.000 1.137 70 F HN 0.138 nan 8.300 nan 0.000 0.463 71 S N 2.446 118.312 115.700 0.278 0.000 2.638 71 S HA 0.726 5.171 4.470 -0.042 0.000 0.274 71 S C -1.213 173.394 174.600 0.012 0.000 1.157 71 S CA -0.923 57.310 58.200 0.056 0.000 0.826 71 S CB 2.053 65.228 63.200 -0.042 0.000 1.139 71 S HN 0.497 nan 8.310 nan 0.000 0.474 72 I N 0.977 121.476 120.570 -0.118 0.000 2.378 72 I HA 0.419 4.564 4.170 -0.042 0.000 0.291 72 I C -0.481 175.522 176.117 -0.191 0.000 0.992 72 I CA -0.659 60.571 61.300 -0.117 0.000 1.154 72 I CB 1.536 39.450 38.000 -0.144 0.000 1.315 72 I HN 0.786 nan 8.210 nan 0.000 0.448 73 C N 7.430 126.651 119.300 -0.132 0.000 2.273 73 C HA 0.460 4.895 4.460 -0.042 0.000 0.328 73 C C 1.034 175.990 174.990 -0.057 0.000 1.275 73 C CA -0.465 58.453 59.018 -0.167 0.000 1.704 73 C CB -0.347 27.355 27.740 -0.064 0.000 2.326 73 C HN 0.826 nan 8.230 nan 0.000 0.517 74 L N 4.359 125.541 121.223 -0.068 0.000 2.741 74 L HA 0.198 4.513 4.340 -0.042 0.000 0.237 74 L C 2.030 178.898 176.870 -0.004 0.000 1.178 74 L CA 0.067 54.889 54.840 -0.030 0.000 0.973 74 L CB -0.400 41.632 42.059 -0.044 0.000 1.255 74 L HN 0.763 nan 8.230 nan 0.000 0.498 75 E N 1.511 121.720 120.200 0.015 0.000 2.097 75 E HA -0.267 4.058 4.350 -0.042 0.000 0.196 75 E C 1.792 178.407 176.600 0.025 0.000 1.000 75 E CA 1.786 58.206 56.400 0.033 0.000 0.804 75 E CB 0.166 29.905 29.700 0.066 0.000 0.740 75 E HN 0.495 nan 8.360 nan 0.000 0.454 76 E N -0.576 119.641 120.200 0.028 0.000 2.216 76 E HA -0.029 4.296 4.350 -0.042 0.000 0.192 76 E C 1.896 178.495 176.600 -0.001 0.000 0.988 76 E CA 0.546 56.954 56.400 0.014 0.000 0.834 76 E CB 0.019 29.732 29.700 0.021 0.000 0.772 76 E HN 0.331 nan 8.360 nan 0.000 0.479 77 L N 0.459 121.683 121.223 0.002 0.000 2.478 77 L HA 0.010 4.325 4.340 -0.042 0.000 0.223 77 L C 1.296 178.160 176.870 -0.011 0.000 1.140 77 L CA 0.414 55.250 54.840 -0.007 0.000 0.842 77 L CB 0.148 42.202 42.059 -0.007 0.000 0.953 77 L HN -0.031 nan 8.230 nan 0.000 0.452 78 S N -0.400 115.296 115.700 -0.007 0.000 2.583 78 S HA 0.229 4.674 4.470 -0.042 0.000 0.239 78 S C 0.322 174.918 174.600 -0.007 0.000 0.966 78 S CA -0.264 57.931 58.200 -0.008 0.000 0.973 78 S CB 0.077 63.274 63.200 -0.005 0.000 0.794 78 S HN 0.281 nan 8.310 nan 0.000 0.463 79 R N 1.344 121.838 120.500 -0.011 0.000 2.725 79 R HA 0.413 4.728 4.340 -0.042 0.000 0.277 79 R C -1.000 175.287 176.300 -0.022 0.000 0.987 79 R CA -0.652 55.440 56.100 -0.013 0.000 0.901 79 R CB 1.357 31.651 30.300 -0.010 0.000 1.207 79 R HN 0.048 nan 8.270 nan 0.000 0.463 80 K N 1.351 121.738 120.400 -0.022 0.000 2.087 80 K HA 0.542 4.837 4.320 -0.042 0.000 0.255 80 K C -0.283 176.291 176.600 -0.043 0.000 0.988 80 K CA 0.632 56.901 56.287 -0.029 0.000 0.915 80 K CB 1.212 33.699 32.500 -0.020 0.000 1.043 80 K HN 0.813 nan 8.250 nan 0.000 0.457 81 G N 2.028 110.795 108.800 -0.055 0.000 2.760 81 G HA2 -0.177 3.758 3.960 -0.042 0.000 0.246 81 G HA3 -0.177 3.758 3.960 -0.042 0.000 0.246 81 G C -2.778 172.038 174.900 -0.139 0.000 1.359 81 G CA -1.063 43.989 45.100 -0.079 0.000 0.861 81 G HN 0.476 nan 8.290 nan 0.000 0.541 82 P HA 0.318 nan 4.420 nan 0.000 0.265 82 P C 0.036 177.065 177.300 -0.452 0.000 1.193 82 P CA 0.164 63.029 63.100 -0.391 0.000 0.765 82 P CB 0.629 31.956 31.700 -0.621 0.000 0.823 83 S N 2.575 118.061 115.700 -0.357 0.000 3.483 83 S HA 0.194 4.639 4.470 -0.042 0.000 0.274 83 S C -0.277 174.163 174.600 -0.266 0.000 1.289 83 S CA -0.349 57.712 58.200 -0.231 0.000 0.938 83 S CB -1.122 62.007 63.200 -0.119 0.000 1.453 83 S HN 0.284 nan 8.310 nan 0.000 0.494 84 Y N 1.366 121.605 120.300 -0.101 0.000 2.544 84 Y HA 0.015 4.541 4.550 -0.040 0.000 0.330 84 Y C 2.120 178.029 175.900 0.014 0.000 1.136 84 Y CA -0.312 57.740 58.100 -0.080 0.000 1.417 84 Y CB 0.087 38.433 38.460 -0.190 0.000 1.229 84 Y HN 0.420 nan 8.280 nan 0.000 0.532 85 T N 2.066 116.722 114.554 0.169 0.000 2.833 85 T HA -0.289 4.036 4.350 -0.042 0.000 0.269 85 T C 1.583 176.400 174.700 0.195 0.000 1.054 85 T CA 1.543 63.718 62.100 0.126 0.000 1.135 85 T CB -0.418 68.462 68.868 0.021 0.000 0.869 85 T HN 0.784 nan 8.240 nan 0.000 0.466 86 Y N 2.111 122.540 120.300 0.216 0.000 2.181 86 Y HA -0.195 4.330 4.550 -0.042 0.000 0.288 86 Y C 2.141 178.131 175.900 0.150 0.000 1.146 86 Y CA 1.344 59.545 58.100 0.169 0.000 1.164 86 Y CB -0.133 38.447 38.460 0.200 0.000 0.982 86 Y HN 0.132 nan 8.280 nan 0.000 0.515 87 D N -0.563 119.899 120.400 0.105 0.000 2.097 87 D HA -0.171 4.444 4.640 -0.042 0.000 0.195 87 D C 2.084 178.347 176.300 -0.061 0.000 0.989 87 D CA 2.106 56.093 54.000 -0.021 0.000 0.827 87 D CB -0.583 40.271 40.800 0.089 0.000 0.966 87 D HN 0.386 nan 8.370 nan 0.000 0.456 88 T N 1.366 115.921 114.554 0.002 0.000 2.652 88 T HA -0.141 4.184 4.350 -0.042 0.000 0.267 88 T C 1.931 176.598 174.700 -0.053 0.000 1.039 88 T CA 1.086 63.188 62.100 0.003 0.000 1.153 88 T CB -0.093 68.810 68.868 0.058 0.000 0.863 88 T HN 0.061 nan 8.240 nan 0.000 0.428 89 M N 0.652 120.200 119.600 -0.086 0.000 2.296 89 M HA 0.150 4.604 4.480 -0.042 0.000 0.265 89 M C 2.220 178.417 176.300 -0.172 0.000 1.064 89 M CA 0.855 56.060 55.300 -0.157 0.000 1.109 89 M CB -1.510 31.014 32.600 -0.128 0.000 1.396 89 M HN 0.230 nan 8.290 nan 0.000 0.430 90 L N -0.223 120.847 121.223 -0.255 0.000 2.017 90 L HA -0.279 4.036 4.340 -0.042 0.000 0.208 90 L C 2.589 179.405 176.870 -0.091 0.000 1.073 90 L CA 1.474 56.174 54.840 -0.233 0.000 0.745 90 L CB -0.452 41.391 42.059 -0.360 0.000 0.894 90 L HN 0.332 nan 8.230 nan 0.000 0.432 91 Q N -0.453 119.309 119.800 -0.064 0.000 2.061 91 Q HA -0.219 4.096 4.340 -0.042 0.000 0.204 91 Q C 2.278 178.315 176.000 0.062 0.000 0.984 91 Q CA 1.549 57.351 55.803 -0.001 0.000 0.846 91 Q CB -0.141 28.603 28.738 0.010 0.000 0.902 91 Q HN 0.487 nan 8.270 nan 0.000 0.421 92 L N -0.521 120.741 121.223 0.065 0.000 2.109 92 L HA -0.129 4.186 4.340 -0.042 0.000 0.207 92 L C 2.613 179.699 176.870 0.359 0.000 1.086 92 L CA 1.240 56.208 54.840 0.215 0.000 0.760 92 L CB -0.560 41.459 42.059 -0.068 0.000 0.910 92 L HN 0.306 nan 8.230 nan 0.000 0.437 93 T N -0.224 114.446 114.554 0.194 0.000 2.788 93 T HA -0.183 4.142 4.350 -0.042 0.000 0.268 93 T C 1.868 176.694 174.700 0.210 0.000 1.044 93 T CA 1.453 63.729 62.100 0.293 0.000 1.139 93 T CB 0.049 69.015 68.868 0.163 0.000 0.867 93 T HN 0.268 nan 8.240 nan 0.000 0.454 94 K N 0.176 120.647 120.400 0.118 0.000 2.167 94 K HA 0.068 4.363 4.320 -0.042 0.000 0.203 94 K C 2.434 179.053 176.600 0.032 0.000 1.052 94 K CA 0.709 57.034 56.287 0.063 0.000 0.956 94 K CB -0.059 32.456 32.500 0.025 0.000 0.735 94 K HN 0.289 nan 8.250 nan 0.000 0.451 95 K N 0.284 120.701 120.400 0.029 0.000 2.155 95 K HA -0.078 4.216 4.320 -0.042 0.000 0.203 95 K C -0.103 176.274 176.600 -0.372 0.000 1.052 95 K CA 1.049 57.227 56.287 -0.182 0.000 0.948 95 K CB 0.258 32.630 32.500 -0.213 0.000 0.728 95 K HN 0.050 nan 8.250 nan 0.000 0.448 96 Y N -0.139 120.291 120.300 0.216 0.000 2.747 96 Y HA 0.267 4.792 4.550 -0.041 0.000 0.362 96 Y C -2.159 173.810 175.900 0.115 0.000 1.026 96 Y CA -2.332 55.881 58.100 0.189 0.000 1.135 96 Y CB 1.377 40.003 38.460 0.278 0.000 1.175 96 Y HN 0.101 nan 8.280 nan 0.000 0.643 97 P HA -0.165 nan 4.420 nan 0.000 0.219 97 P C 0.920 178.256 177.300 0.061 0.000 1.146 97 P CA 1.645 64.801 63.100 0.094 0.000 0.808 97 P CB 0.316 32.048 31.700 0.053 0.000 0.779 98 D N -1.028 119.406 120.400 0.056 0.000 2.342 98 D HA 0.007 4.622 4.640 -0.042 0.000 0.221 98 D C 0.153 176.420 176.300 -0.056 0.000 1.101 98 D CA -0.191 53.815 54.000 0.010 0.000 0.837 98 D CB -0.386 40.427 40.800 0.022 0.000 0.938 98 D HN 0.059 nan 8.370 nan 0.000 0.508 99 V N 0.066 119.907 119.914 -0.121 0.000 2.435 99 V HA 0.320 4.415 4.120 -0.042 0.000 0.290 99 V C -0.644 175.203 176.094 -0.412 0.000 1.030 99 V CA -0.799 61.277 62.300 -0.374 0.000 0.881 99 V CB 1.732 33.126 31.823 -0.715 0.000 0.983 99 V HN 0.107 nan 8.190 nan 0.000 0.445 100 Q N 5.534 125.145 119.800 -0.315 0.000 2.377 100 Q HA 0.364 4.679 4.340 -0.042 0.000 0.249 100 Q C -1.398 174.473 176.000 -0.216 0.000 1.005 100 Q CA -0.432 55.256 55.803 -0.191 0.000 0.912 100 Q CB 0.481 29.183 28.738 -0.060 0.000 1.223 100 Q HN 0.777 nan 8.270 nan 0.000 0.459 101 F N 3.319 123.215 119.950 -0.090 0.000 2.427 101 F HA 0.204 4.705 4.527 -0.043 0.000 0.352 101 F C 0.562 176.288 175.800 -0.123 0.000 1.100 101 F CA -0.232 57.718 58.000 -0.084 0.000 1.191 101 F CB 0.760 39.706 39.000 -0.089 0.000 1.128 101 F HN 0.469 nan 8.300 nan 0.000 0.533 102 H N 4.879 123.989 119.070 0.067 0.000 2.638 102 H HA 0.147 4.678 4.556 -0.042 0.000 0.303 102 H C -0.967 174.408 175.328 0.078 0.000 1.034 102 H CA -0.666 55.412 56.048 0.051 0.000 1.225 102 H CB 1.141 30.910 29.762 0.010 0.000 1.394 102 H HN 0.512 nan 8.280 nan 0.000 0.477 103 F N 3.987 123.962 119.950 0.040 0.000 2.424 103 F HA 0.280 4.784 4.527 -0.038 0.000 0.356 103 F C -0.167 175.767 175.800 0.224 0.000 1.110 103 F CA -0.618 57.433 58.000 0.085 0.000 1.161 103 F CB 0.370 39.337 39.000 -0.055 0.000 1.115 103 F HN 0.391 nan 8.300 nan 0.000 0.507 104 I N 7.952 128.541 120.570 0.031 0.000 2.336 104 I HA 0.356 4.501 4.170 -0.042 0.000 0.292 104 I C -0.398 175.836 176.117 0.194 0.000 0.991 104 I CA -0.520 60.849 61.300 0.115 0.000 1.227 104 I CB 1.009 38.998 38.000 -0.018 0.000 1.366 104 I HN 0.435 nan 8.210 nan 0.000 0.466 105 I N 2.543 123.264 120.570 0.251 0.000 2.730 105 I HA 0.829 4.974 4.170 -0.042 0.000 0.298 105 I C 0.147 176.346 176.117 0.138 0.000 1.089 105 I CA -0.770 60.667 61.300 0.229 0.000 1.041 105 I CB 1.914 40.042 38.000 0.213 0.000 1.235 105 I HN 0.517 nan 8.210 nan 0.000 0.423 106 G N 2.176 111.045 108.800 0.115 0.000 2.528 106 G HA2 0.435 4.369 3.960 -0.042 0.000 0.289 106 G HA3 0.435 4.369 3.960 -0.042 0.000 0.289 106 G C 0.848 175.765 174.900 0.028 0.000 1.192 106 G CA -0.271 44.877 45.100 0.080 0.000 0.921 106 G HN 1.022 nan 8.290 nan 0.000 0.512 107 G N 0.456 109.280 108.800 0.040 0.000 2.513 107 G HA2 -0.324 3.611 3.960 -0.042 0.000 0.219 107 G HA3 -0.324 3.611 3.960 -0.042 0.000 0.219 107 G C 1.432 176.292 174.900 -0.068 0.000 1.160 107 G CA 1.720 46.852 45.100 0.053 0.000 0.767 107 G HN 0.754 nan 8.290 nan 0.000 0.571 108 D N 0.124 120.263 120.400 -0.435 0.000 2.149 108 D HA -0.138 4.477 4.640 -0.042 0.000 0.198 108 D C 2.233 178.432 176.300 -0.168 0.000 0.990 108 D CA 1.015 54.598 54.000 -0.695 0.000 0.839 108 D CB -0.381 39.678 40.800 -1.235 0.000 0.948 108 D HN 0.260 nan 8.370 nan 0.000 0.460 109 M N 0.553 120.120 119.600 -0.055 0.000 2.349 109 M HA -0.015 4.440 4.480 -0.042 0.000 0.266 109 M C 2.477 178.798 176.300 0.035 0.000 1.076 109 M CA 0.287 55.662 55.300 0.126 0.000 1.126 109 M CB -0.434 32.309 32.600 0.239 0.000 1.392 109 M HN -0.037 nan 8.290 nan 0.000 0.440 110 V N 0.563 120.447 119.914 -0.050 0.000 2.332 110 V HA -0.257 3.838 4.120 -0.042 0.000 0.248 110 V C 2.117 178.183 176.094 -0.047 0.000 1.055 110 V CA 1.726 63.957 62.300 -0.115 0.000 1.038 110 V CB -0.754 31.037 31.823 -0.054 0.000 0.651 110 V HN 0.488 nan 8.190 nan 0.000 0.450 111 E N -1.299 118.925 120.200 0.039 0.000 2.150 111 E HA -0.221 4.103 4.350 -0.042 0.000 0.193 111 E C 1.962 178.646 176.600 0.140 0.000 0.985 111 E CA 1.338 57.792 56.400 0.090 0.000 0.814 111 E CB -0.124 29.668 29.700 0.153 0.000 0.752 111 E HN 0.780 nan 8.360 nan 0.000 0.466 112 Y N 0.410 120.741 120.300 0.052 0.000 2.517 112 Y HA -0.072 4.454 4.550 -0.040 0.000 0.281 112 Y C 1.777 177.781 175.900 0.173 0.000 1.125 112 Y CA -0.140 58.050 58.100 0.150 0.000 1.283 112 Y CB 0.282 38.879 38.460 0.229 0.000 1.042 112 Y HN -0.011 nan 8.280 nan 0.000 0.547 113 L N 1.340 122.498 121.223 -0.108 0.000 2.054 113 L HA -0.255 4.060 4.340 -0.042 0.000 0.220 113 L C -0.699 176.057 176.870 -0.191 0.000 1.081 113 L CA 2.294 56.824 54.840 -0.517 0.000 0.780 113 L CB -2.051 39.719 42.059 -0.483 0.000 0.893 113 L HN 0.158 nan 8.230 nan 0.000 0.438 114 P HA -0.143 nan 4.420 nan 0.000 0.221 114 P C 1.110 178.384 177.300 -0.044 0.000 1.145 114 P CA 1.212 64.360 63.100 0.079 0.000 0.795 114 P CB 0.052 31.768 31.700 0.028 0.000 0.775 115 K N -2.697 117.595 120.400 -0.180 0.000 2.374 115 K HA 0.057 4.352 4.320 -0.042 0.000 0.196 115 K C 0.127 176.722 176.600 -0.008 0.000 1.023 115 K CA -0.192 55.953 56.287 -0.237 0.000 1.103 115 K CB -0.325 31.793 32.500 -0.638 0.000 0.848 115 K HN 0.194 nan 8.250 nan 0.000 0.528 116 W N 1.496 122.678 121.300 -0.196 0.000 2.181 116 W HA 0.024 4.659 4.660 -0.043 0.000 0.335 116 W C 0.835 177.355 176.519 0.001 0.000 1.310 116 W CA -0.945 56.391 57.345 -0.016 0.000 1.226 116 W CB -0.422 29.018 29.460 -0.033 0.000 1.155 116 W HN 0.030 nan 8.180 nan 0.000 0.565 117 Y N 3.463 123.840 120.300 0.128 0.000 2.712 117 Y HA -0.121 4.404 4.550 -0.042 0.000 0.333 117 Y C 1.223 177.096 175.900 -0.045 0.000 1.225 117 Y CA 0.801 58.862 58.100 -0.064 0.000 1.499 117 Y CB -0.083 38.167 38.460 -0.349 0.000 1.288 117 Y HN 0.703 nan 8.280 nan 0.000 0.575 118 N N 4.198 122.438 118.700 -0.766 0.000 2.708 118 N HA -0.303 4.412 4.740 -0.042 0.000 0.251 118 N C 0.806 176.032 175.510 -0.474 0.000 1.017 118 N CA 0.382 52.954 53.050 -0.797 0.000 0.742 118 N CB -0.609 37.093 38.487 -1.309 0.000 0.943 118 N HN 0.719 nan 8.380 nan 0.000 0.539 119 I N 0.779 121.190 120.570 -0.264 0.000 2.163 119 I HA -0.221 3.924 4.170 -0.042 0.000 0.243 119 I C 2.083 178.017 176.117 -0.306 0.000 1.085 119 I CA 1.901 63.066 61.300 -0.226 0.000 1.347 119 I CB -0.163 37.679 38.000 -0.262 0.000 1.044 119 I HN 0.244 nan 8.210 nan 0.000 0.408 120 E N 0.475 120.499 120.200 -0.294 0.000 2.106 120 E HA -0.092 4.233 4.350 -0.042 0.000 0.192 120 E C 2.128 178.591 176.600 -0.227 0.000 0.984 120 E CA 1.407 57.664 56.400 -0.240 0.000 0.806 120 E CB -0.360 29.244 29.700 -0.161 0.000 0.750 120 E HN 0.587 nan 8.360 nan 0.000 0.458 121 A N -0.053 122.574 122.820 -0.322 0.000 1.970 121 A HA -0.037 4.258 4.320 -0.042 0.000 0.216 121 A C 2.030 179.495 177.584 -0.198 0.000 1.170 121 A CA 0.908 52.756 52.037 -0.316 0.000 0.645 121 A CB -0.481 18.182 19.000 -0.562 0.000 0.816 121 A HN 0.340 nan 8.150 nan 0.000 0.447 122 L N 0.046 121.130 121.223 -0.232 0.000 2.017 122 L HA -0.065 4.250 4.340 -0.042 0.000 0.208 122 L C 2.106 178.924 176.870 -0.087 0.000 1.073 122 L CA 1.679 56.521 54.840 0.003 0.000 0.745 122 L CB -0.685 41.421 42.059 0.080 0.000 0.894 122 L HN 0.377 nan 8.230 nan 0.000 0.432 123 L N -0.397 120.764 121.223 -0.102 0.000 2.351 123 L HA -0.213 4.102 4.340 -0.042 0.000 0.220 123 L C 1.580 178.393 176.870 -0.095 0.000 1.127 123 L CA 1.022 55.804 54.840 -0.097 0.000 0.786 123 L CB -0.669 41.324 42.059 -0.109 0.000 0.914 123 L HN 0.317 nan 8.230 nan 0.000 0.443 124 D N -1.033 119.324 120.400 -0.072 0.000 2.367 124 D HA 0.060 4.675 4.640 -0.042 0.000 0.207 124 D C 2.173 178.460 176.300 -0.022 0.000 1.034 124 D CA 0.438 54.413 54.000 -0.042 0.000 0.861 124 D CB 0.521 41.304 40.800 -0.027 0.000 0.943 124 D HN 0.278 nan 8.370 nan 0.000 0.515 125 L N -0.194 121.021 121.223 -0.014 0.000 2.307 125 L HA 0.142 4.457 4.340 -0.042 0.000 0.211 125 L C 0.494 177.340 176.870 -0.041 0.000 1.099 125 L CA 0.379 55.225 54.840 0.009 0.000 0.816 125 L CB 0.893 42.990 42.059 0.064 0.000 0.952 125 L HN -0.188 nan 8.230 nan 0.000 0.455 126 V N -1.179 118.646 119.914 -0.147 0.000 3.114 126 V HA 0.314 4.409 4.120 -0.042 0.000 0.308 126 V C -0.714 175.196 176.094 -0.307 0.000 1.168 126 V CA -0.516 61.655 62.300 -0.215 0.000 1.015 126 V CB 2.572 34.212 31.823 -0.305 0.000 1.050 126 V HN -0.052 nan 8.190 nan 0.000 0.433 127 T N 4.805 119.180 114.554 -0.297 0.000 2.738 127 T HA 0.500 4.825 4.350 -0.042 0.000 0.298 127 T C -0.483 174.115 174.700 -0.170 0.000 0.962 127 T CA 0.185 62.127 62.100 -0.263 0.000 0.972 127 T CB 0.026 68.635 68.868 -0.431 0.000 0.928 127 T HN 0.334 nan 8.240 nan 0.000 0.474 128 F N 2.351 122.294 119.950 -0.013 0.000 2.443 128 F HA 0.379 4.880 4.527 -0.044 0.000 0.353 128 F C 0.440 176.279 175.800 0.064 0.000 1.101 128 F CA -0.609 57.413 58.000 0.037 0.000 1.226 128 F CB 0.911 39.879 39.000 -0.053 0.000 1.140 128 F HN 0.181 nan 8.300 nan 0.000 0.557 129 V N 3.452 123.578 119.914 0.354 0.000 2.376 129 V HA 0.475 4.570 4.120 -0.042 0.000 0.287 129 V C 0.290 176.504 176.094 0.201 0.000 1.015 129 V CA -0.790 61.652 62.300 0.237 0.000 0.834 129 V CB 1.104 33.054 31.823 0.212 0.000 1.001 129 V HN 0.883 nan 8.190 nan 0.000 0.428 130 G N 3.285 112.170 108.800 0.141 0.000 2.377 130 G HA2 0.624 4.559 3.960 -0.042 0.000 0.299 130 G HA3 0.624 4.559 3.960 -0.042 0.000 0.299 130 G C -0.961 174.000 174.900 0.102 0.000 1.150 130 G CA -0.427 44.732 45.100 0.099 0.000 0.847 130 G HN 0.554 nan 8.290 nan 0.000 0.501 131 V N 1.231 121.207 119.914 0.103 0.000 2.638 131 V HA 0.641 4.736 4.120 -0.042 0.000 0.306 131 V C 0.631 176.791 176.094 0.110 0.000 1.052 131 V CA -0.979 61.387 62.300 0.110 0.000 0.885 131 V CB 1.355 33.253 31.823 0.125 0.000 0.999 131 V HN 1.174 nan 8.190 nan 0.000 0.424 132 A N 4.292 127.178 122.820 0.110 0.000 2.520 132 A HA 0.636 4.930 4.320 -0.042 0.000 0.235 132 A C 0.197 177.867 177.584 0.143 0.000 1.065 132 A CA 0.220 52.328 52.037 0.119 0.000 0.764 132 A CB 0.131 19.193 19.000 0.102 0.000 1.002 132 A HN 1.015 nan 8.150 nan 0.000 0.502 133 R N 2.036 122.641 120.500 0.175 0.000 2.548 133 R HA 0.525 4.840 4.340 -0.042 0.000 0.280 133 R C -3.296 173.144 176.300 0.234 0.000 1.061 133 R CA -1.462 54.765 56.100 0.212 0.000 0.915 133 R CB 1.669 32.101 30.300 0.221 0.000 1.210 133 R HN 0.397 nan 8.270 nan 0.000 0.442 134 P HA 0.117 nan 4.420 nan 0.000 0.263 134 P C 0.334 177.645 177.300 0.018 0.000 1.195 134 P CA 1.397 64.554 63.100 0.096 0.000 0.762 134 P CB 1.039 32.792 31.700 0.088 0.000 0.799 135 G N 1.506 110.252 108.800 -0.089 0.000 2.232 135 G HA2 -0.221 3.714 3.960 -0.042 0.000 0.226 135 G HA3 -0.221 3.714 3.960 -0.042 0.000 0.226 135 G C -0.289 174.275 174.900 -0.559 0.000 0.996 135 G CA -0.411 44.490 45.100 -0.330 0.000 0.626 135 G HN 0.460 nan 8.290 nan 0.000 0.509 136 Y N -0.261 120.063 120.300 0.041 0.000 2.621 136 Y HA 0.841 5.366 4.550 -0.042 0.000 0.334 136 Y C 0.396 176.320 175.900 0.039 0.000 1.074 136 Y CA -1.093 57.033 58.100 0.043 0.000 1.149 136 Y CB 1.669 40.161 38.460 0.054 0.000 1.302 136 Y HN 0.066 nan 8.280 nan 0.000 0.501 137 K N 0.172 120.688 120.400 0.193 0.000 2.477 137 K HA 0.491 4.786 4.320 -0.042 0.000 0.255 137 K C -0.452 176.207 176.600 0.099 0.000 0.952 137 K CA -0.468 55.886 56.287 0.111 0.000 0.826 137 K CB 1.522 34.061 32.500 0.066 0.000 1.331 137 K HN 0.668 nan 8.250 nan 0.000 0.437 138 L N 2.076 123.343 121.223 0.073 0.000 2.599 138 L HA 0.178 4.493 4.340 -0.042 0.000 0.230 138 L C 0.043 176.933 176.870 0.032 0.000 1.141 138 L CA 0.190 55.063 54.840 0.056 0.000 0.877 138 L CB -0.175 41.918 42.059 0.057 0.000 1.009 138 L HN 0.338 nan 8.230 nan 0.000 0.447 139 R N 0.346 120.861 120.500 0.026 0.000 2.502 139 R HA 0.176 4.491 4.340 -0.042 0.000 0.292 139 R C 0.155 176.445 176.300 -0.017 0.000 0.998 139 R CA 0.382 56.485 56.100 0.004 0.000 1.056 139 R CB 0.148 30.448 30.300 0.001 0.000 0.939 139 R HN -0.124 nan 8.270 nan 0.000 0.411 140 T N 1.853 116.384 114.554 -0.039 0.000 3.012 140 T HA 0.298 4.623 4.350 -0.042 0.000 0.330 140 T C -1.829 172.796 174.700 -0.125 0.000 1.321 140 T CA -1.512 60.534 62.100 -0.090 0.000 1.067 140 T CB 1.429 70.265 68.868 -0.053 0.000 1.235 140 T HN 0.499 nan 8.240 nan 0.000 0.479 141 P HA 0.056 nan 4.420 nan 0.000 0.221 141 P C 0.057 177.242 177.300 -0.191 0.000 1.150 141 P CA 0.541 63.491 63.100 -0.250 0.000 0.800 141 P CB -0.083 31.401 31.700 -0.361 0.000 0.787 142 Y N 1.891 122.151 120.300 -0.066 0.000 2.480 142 Y HA 0.174 4.699 4.550 -0.042 0.000 0.338 142 Y C -1.341 174.539 175.900 -0.034 0.000 1.220 142 Y CA -2.912 55.151 58.100 -0.062 0.000 1.430 142 Y CB -0.826 37.571 38.460 -0.104 0.000 1.311 142 Y HN -0.011 nan 8.280 nan 0.000 0.575 143 P HA 0.160 nan 4.420 nan 0.000 0.231 143 P C -0.777 176.581 177.300 0.096 0.000 1.811 143 P CA 0.003 63.160 63.100 0.094 0.000 1.051 143 P CB -0.738 31.004 31.700 0.071 0.000 1.951 144 I N -1.868 118.762 120.570 0.100 0.000 2.676 144 I HA 0.567 4.711 4.170 -0.042 0.000 0.309 144 I C 0.067 176.241 176.117 0.095 0.000 0.990 144 I CA -0.649 60.720 61.300 0.115 0.000 1.168 144 I CB 1.105 39.174 38.000 0.115 0.000 1.343 144 I HN -0.205 nan 8.210 nan 0.000 0.482 145 T N 2.561 117.184 114.554 0.114 0.000 2.889 145 T HA 0.404 4.728 4.350 -0.042 0.000 0.291 145 T C -0.098 174.666 174.700 0.107 0.000 0.995 145 T CA -0.137 62.026 62.100 0.105 0.000 1.092 145 T CB 0.801 69.746 68.868 0.127 0.000 0.954 145 T HN 0.742 nan 8.240 nan 0.000 0.506 146 T N 2.607 117.214 114.554 0.088 0.000 2.848 146 T HA 0.592 4.916 4.350 -0.042 0.000 0.285 146 T C -0.588 174.160 174.700 0.080 0.000 0.995 146 T CA -0.643 61.506 62.100 0.082 0.000 0.970 146 T CB 1.013 69.920 68.868 0.065 0.000 0.976 146 T HN 0.561 nan 8.240 nan 0.000 0.441 147 V N 1.398 121.365 119.914 0.087 0.000 2.540 147 V HA 0.679 4.774 4.120 -0.042 0.000 0.302 147 V C -0.409 175.736 176.094 0.085 0.000 1.035 147 V CA -0.979 61.371 62.300 0.085 0.000 0.873 147 V CB 1.799 33.678 31.823 0.093 0.000 0.992 147 V HN 0.827 nan 8.190 nan 0.000 0.428 148 E N 4.135 124.379 120.200 0.074 0.000 2.259 148 E HA 0.676 5.001 4.350 -0.042 0.000 0.281 148 E C -0.447 176.200 176.600 0.079 0.000 1.027 148 E CA -0.360 56.083 56.400 0.071 0.000 0.838 148 E CB 1.896 31.629 29.700 0.055 0.000 1.066 148 E HN 0.874 nan 8.360 nan 0.000 0.401 149 I N -0.169 120.452 120.570 0.086 0.000 3.074 149 I HA 0.570 4.715 4.170 -0.042 0.000 0.310 149 I C -2.566 173.600 176.117 0.081 0.000 1.153 149 I CA -2.969 58.387 61.300 0.095 0.000 0.993 149 I CB 1.889 39.966 38.000 0.127 0.000 1.237 149 I HN 0.192 nan 8.210 nan 0.000 0.443 150 P HA 0.225 nan 4.420 nan 0.000 0.273 150 P C -0.940 176.413 177.300 0.088 0.000 1.319 150 P CA -0.014 63.117 63.100 0.050 0.000 0.885 150 P CB 0.196 31.904 31.700 0.012 0.000 1.015 151 E N 2.549 122.810 120.200 0.102 0.000 2.502 151 E HA 0.041 4.366 4.350 -0.042 0.000 0.261 151 E C -0.683 176.053 176.600 0.227 0.000 0.974 151 E CA 0.561 57.053 56.400 0.155 0.000 0.936 151 E CB 0.393 30.169 29.700 0.126 0.000 0.926 151 E HN 0.464 nan 8.360 nan 0.000 0.459 152 F N 1.028 121.022 119.950 0.073 0.000 2.539 152 F HA 0.394 4.894 4.527 -0.045 0.000 0.328 152 F C 0.310 176.140 175.800 0.050 0.000 1.148 152 F CA -0.868 57.169 58.000 0.062 0.000 0.940 152 F CB 1.161 40.210 39.000 0.082 0.000 1.194 152 F HN 0.535 nan 8.300 nan 0.000 0.438 153 A N 5.292 128.305 122.820 0.321 0.000 2.265 153 A HA 0.131 4.426 4.320 -0.042 0.000 0.213 153 A C 0.327 177.817 177.584 -0.157 0.000 1.255 153 A CA 0.113 52.194 52.037 0.074 0.000 0.862 153 A CB -0.635 18.430 19.000 0.107 0.000 0.852 153 A HN 0.447 nan 8.150 nan 0.000 0.484 154 V N 1.854 121.444 119.914 -0.540 0.000 2.585 154 V HA 0.380 4.475 4.120 -0.042 0.000 0.296 154 V C 0.430 176.128 176.094 -0.660 0.000 1.035 154 V CA 0.638 62.511 62.300 -0.712 0.000 1.084 154 V CB 0.963 32.092 31.823 -1.157 0.000 0.953 154 V HN 0.682 nan 8.190 nan 0.000 0.483 155 S N 3.846 119.256 115.700 -0.485 0.000 2.599 155 S HA 0.461 4.906 4.470 -0.042 0.000 0.294 155 S C 0.779 175.270 174.600 -0.181 0.000 1.094 155 S CA -0.079 57.949 58.200 -0.286 0.000 0.931 155 S CB 1.818 64.975 63.200 -0.072 0.000 1.093 155 S HN 0.654 nan 8.310 nan 0.000 0.488 156 S N 1.586 117.341 115.700 0.093 0.000 2.368 156 S HA -0.137 4.308 4.470 -0.042 0.000 0.225 156 S C 2.232 176.810 174.600 -0.036 0.000 1.030 156 S CA 1.800 60.072 58.200 0.121 0.000 0.999 156 S CB -0.720 62.584 63.200 0.174 0.000 0.844 156 S HN 0.980 nan 8.310 nan 0.000 0.459 157 S N 1.796 117.475 115.700 -0.035 0.000 2.402 157 S HA -0.035 4.410 4.470 -0.042 0.000 0.229 157 S C 1.860 176.416 174.600 -0.073 0.000 1.021 157 S CA 0.976 59.139 58.200 -0.062 0.000 0.974 157 S CB -0.579 62.600 63.200 -0.034 0.000 0.800 157 S HN 0.382 nan 8.310 nan 0.000 0.484 158 L N 1.198 122.375 121.223 -0.077 0.000 2.056 158 L HA 0.119 4.433 4.340 -0.042 0.000 0.207 158 L C 2.354 179.162 176.870 -0.103 0.000 1.078 158 L CA 1.503 56.291 54.840 -0.087 0.000 0.749 158 L CB -0.482 41.515 42.059 -0.104 0.000 0.901 158 L HN 0.327 nan 8.230 nan 0.000 0.433 159 L N -0.720 120.435 121.223 -0.112 0.000 2.046 159 L HA -0.204 4.111 4.340 -0.042 0.000 0.208 159 L C 2.844 179.687 176.870 -0.046 0.000 1.077 159 L CA 1.390 56.180 54.840 -0.083 0.000 0.747 159 L CB -0.573 41.491 42.059 0.009 0.000 0.896 159 L HN 0.267 nan 8.230 nan 0.000 0.432 160 R N -0.075 120.317 120.500 -0.179 0.000 2.083 160 R HA -0.187 4.128 4.340 -0.042 0.000 0.237 160 R C 2.200 178.481 176.300 -0.032 0.000 1.137 160 R CA 1.470 57.407 56.100 -0.272 0.000 0.951 160 R CB -0.303 29.764 30.300 -0.388 0.000 0.851 160 R HN 0.441 nan 8.270 nan 0.000 0.434 161 E N 0.238 120.410 120.200 -0.046 0.000 2.058 161 E HA -0.204 4.121 4.350 -0.042 0.000 0.194 161 E C 2.180 178.773 176.600 -0.011 0.000 0.997 161 E CA 1.213 57.603 56.400 -0.017 0.000 0.801 161 E CB 0.025 29.705 29.700 -0.033 0.000 0.746 161 E HN 0.279 nan 8.360 nan 0.000 0.450 162 R N -0.461 120.002 120.500 -0.061 0.000 2.075 162 R HA -0.117 4.198 4.340 -0.042 0.000 0.232 162 R C 2.250 178.482 176.300 -0.112 0.000 1.126 162 R CA 1.167 57.197 56.100 -0.118 0.000 0.963 162 R CB -0.319 29.853 30.300 -0.213 0.000 0.858 162 R HN 0.308 nan 8.270 nan 0.000 0.435 163 Y N 1.084 121.404 120.300 0.033 0.000 2.165 163 Y HA -0.273 4.252 4.550 -0.042 0.000 0.286 163 Y C 2.668 178.610 175.900 0.071 0.000 1.155 163 Y CA 1.432 59.579 58.100 0.078 0.000 1.164 163 Y CB -0.076 38.489 38.460 0.175 0.000 0.978 163 Y HN 0.014 nan 8.280 nan 0.000 0.513 164 K N 0.846 121.374 120.400 0.213 0.000 2.002 164 K HA -0.226 4.069 4.320 -0.042 0.000 0.209 164 K C 1.363 178.011 176.600 0.081 0.000 1.048 164 K CA 1.968 58.335 56.287 0.134 0.000 0.930 164 K CB -0.206 32.355 32.500 0.101 0.000 0.714 164 K HN 0.368 nan 8.250 nan 0.000 0.438 165 E N 0.634 120.863 120.200 0.049 0.000 2.526 165 E HA -0.063 4.262 4.350 -0.042 0.000 0.198 165 E C -0.379 176.232 176.600 0.019 0.000 1.091 165 E CA 0.079 56.493 56.400 0.024 0.000 0.880 165 E CB 0.264 29.966 29.700 0.004 0.000 0.873 165 E HN 0.163 nan 8.360 nan 0.000 0.527 166 K N 0.590 121.012 120.400 0.036 0.000 3.069 166 K HA -0.190 4.105 4.320 -0.042 0.000 0.267 166 K C -0.441 176.153 176.600 -0.011 0.000 1.082 166 K CA 0.933 57.239 56.287 0.032 0.000 0.782 166 K CB -1.725 30.796 32.500 0.035 0.000 1.230 166 K HN 0.213 nan 8.250 nan 0.000 0.488 167 K N 0.616 120.984 120.400 -0.053 0.000 2.098 167 K HA 0.203 4.498 4.320 -0.042 0.000 0.261 167 K C 0.638 177.157 176.600 -0.135 0.000 0.987 167 K CA -0.349 55.893 56.287 -0.075 0.000 0.916 167 K CB 1.146 33.604 32.500 -0.071 0.000 1.039 167 K HN 0.103 nan 8.250 nan 0.000 0.455 168 T N -0.035 114.463 114.554 -0.094 0.000 2.946 168 T HA -0.033 4.292 4.350 -0.042 0.000 0.311 168 T C 0.488 175.094 174.700 -0.156 0.000 1.063 168 T CA 0.053 62.092 62.100 -0.101 0.000 1.139 168 T CB 0.036 68.878 68.868 -0.044 0.000 0.994 168 T HN 0.651 nan 8.240 nan 0.000 0.547 169 C N 4.209 123.403 119.300 -0.177 0.000 3.657 169 C HA 0.394 4.829 4.460 -0.042 0.000 0.291 169 C C 0.726 175.684 174.990 -0.052 0.000 1.572 169 C CA -0.685 58.233 59.018 -0.167 0.000 1.818 169 C CB -0.937 26.588 27.740 -0.359 0.000 2.903 169 C HN 0.928 nan 8.230 nan 0.000 0.632 170 K N 0.977 121.320 120.400 -0.094 0.000 2.530 170 K HA -0.016 4.279 4.320 -0.042 0.000 0.280 170 K C 0.085 176.614 176.600 -0.117 0.000 1.004 170 K CA 0.911 57.055 56.287 -0.239 0.000 1.071 170 K CB 0.102 32.346 32.500 -0.426 0.000 0.876 170 K HN 0.476 nan 8.250 nan 0.000 0.487 171 Y N 0.403 120.833 120.300 0.217 0.000 4.929 171 Y HA -0.298 4.229 4.550 -0.038 0.000 0.253 171 Y C 0.690 176.877 175.900 0.479 0.000 0.946 171 Y CA 0.821 59.104 58.100 0.304 0.000 1.905 171 Y CB -1.971 36.603 38.460 0.190 0.000 1.400 171 Y HN 0.589 nan 8.280 nan 0.000 0.531 172 L N -0.301 121.179 121.223 0.428 0.000 2.416 172 L HA 0.258 4.573 4.340 -0.042 0.000 0.216 172 L C 0.827 177.817 176.870 0.200 0.000 1.098 172 L CA 0.919 55.935 54.840 0.294 0.000 0.840 172 L CB 0.250 42.343 42.059 0.057 0.000 0.981 172 L HN 0.286 nan 8.230 nan 0.000 0.462 173 L N -5.284 115.957 121.223 0.030 0.000 2.775 173 L HA 0.605 4.920 4.340 -0.042 0.000 0.263 173 L C -2.996 173.563 176.870 -0.518 0.000 1.017 173 L CA -1.968 52.608 54.840 -0.440 0.000 0.891 173 L CB 1.318 43.336 42.059 -0.069 0.000 1.482 173 L HN -0.338 nan 8.230 nan 0.000 0.410 174 P HA 0.104 nan 4.420 nan 0.000 0.265 174 P C 0.113 177.409 177.300 -0.007 0.000 1.193 174 P CA 0.204 63.187 63.100 -0.195 0.000 0.765 174 P CB 0.715 32.338 31.700 -0.127 0.000 0.823 175 E N 1.889 122.140 120.200 0.084 0.000 2.147 175 E HA -0.281 4.044 4.350 -0.042 0.000 0.199 175 E C 1.447 178.081 176.600 0.057 0.000 1.005 175 E CA 1.677 58.122 56.400 0.075 0.000 0.810 175 E CB -0.079 29.670 29.700 0.082 0.000 0.736 175 E HN 0.337 nan 8.360 nan 0.000 0.460 176 K N -0.528 119.897 120.400 0.043 0.000 2.147 176 K HA -0.104 4.191 4.320 -0.042 0.000 0.205 176 K C 1.809 178.431 176.600 0.036 0.000 1.049 176 K CA 0.756 57.062 56.287 0.032 0.000 0.936 176 K CB 0.127 32.631 32.500 0.008 0.000 0.722 176 K HN -0.011 nan 8.250 nan 0.000 0.446 177 V N 0.908 120.834 119.914 0.020 0.000 2.407 177 V HA -0.212 3.883 4.120 -0.042 0.000 0.245 177 V C 2.040 178.190 176.094 0.093 0.000 1.041 177 V CA 1.444 63.764 62.300 0.033 0.000 1.040 177 V CB -0.409 31.410 31.823 -0.007 0.000 0.671 177 V HN 0.338 nan 8.190 nan 0.000 0.455 178 Q N -0.227 119.634 119.800 0.102 0.000 2.112 178 Q HA -0.209 4.106 4.340 -0.042 0.000 0.206 178 Q C 2.363 178.413 176.000 0.083 0.000 0.987 178 Q CA 2.011 57.898 55.803 0.140 0.000 0.858 178 Q CB -0.450 28.381 28.738 0.155 0.000 0.905 178 Q HN 0.528 nan 8.270 nan 0.000 0.420 179 V N 0.011 119.971 119.914 0.076 0.000 2.343 179 V HA -0.277 3.818 4.120 -0.042 0.000 0.247 179 V C 1.913 178.033 176.094 0.044 0.000 1.051 179 V CA 1.962 64.294 62.300 0.054 0.000 1.036 179 V CB -0.630 31.225 31.823 0.053 0.000 0.654 179 V HN 0.393 nan 8.190 nan 0.000 0.451 180 Y N 0.140 120.406 120.300 -0.058 0.000 2.242 180 Y HA -0.173 4.354 4.550 -0.037 0.000 0.291 180 Y C 2.214 178.032 175.900 -0.136 0.000 1.137 180 Y CA 1.598 59.648 58.100 -0.084 0.000 1.181 180 Y CB -0.074 38.340 38.460 -0.077 0.000 0.989 180 Y HN 0.180 nan 8.280 nan 0.000 0.527 181 I N 0.170 120.709 120.570 -0.051 0.000 2.202 181 I HA -0.272 3.873 4.170 -0.042 0.000 0.242 181 I C 2.154 178.072 176.117 -0.331 0.000 1.091 181 I CA 1.717 62.852 61.300 -0.274 0.000 1.368 181 I CB -0.328 37.423 38.000 -0.414 0.000 1.058 181 I HN 0.283 nan 8.210 nan 0.000 0.410 182 E N 0.309 120.382 120.200 -0.211 0.000 2.072 182 E HA -0.217 4.108 4.350 -0.042 0.000 0.191 182 E C 2.270 178.786 176.600 -0.139 0.000 0.985 182 E CA 0.669 56.994 56.400 -0.126 0.000 0.801 182 E CB -0.145 29.545 29.700 -0.018 0.000 0.750 182 E HN 0.344 nan 8.360 nan 0.000 0.452 183 R N 0.988 121.390 120.500 -0.164 0.000 2.080 183 R HA -0.104 4.211 4.340 -0.042 0.000 0.236 183 R C 1.547 177.711 176.300 -0.228 0.000 1.137 183 R CA 1.409 57.404 56.100 -0.176 0.000 0.943 183 R CB -0.032 30.158 30.300 -0.184 0.000 0.846 183 R HN 0.141 nan 8.270 nan 0.000 0.431 184 N N -0.449 118.039 118.700 -0.353 0.000 2.336 184 N HA 0.008 4.723 4.740 -0.042 0.000 0.189 184 N C 0.512 175.854 175.510 -0.281 0.000 1.113 184 N CA 0.875 53.710 53.050 -0.357 0.000 0.858 184 N CB 0.911 39.060 38.487 -0.564 0.000 0.970 184 N HN 0.460 nan 8.380 nan 0.000 0.471 185 G N 1.715 110.369 108.800 -0.243 0.000 2.321 185 G HA2 -0.287 3.648 3.960 -0.042 0.000 0.287 185 G HA3 -0.287 3.648 3.960 -0.042 0.000 0.287 185 G C 0.176 174.936 174.900 -0.234 0.000 1.018 185 G CA 0.149 45.136 45.100 -0.187 0.000 0.855 185 G HN 0.323 nan 8.290 nan 0.000 0.507 186 L N -1.597 119.397 121.223 -0.382 0.000 2.485 186 L HA 0.297 4.612 4.340 -0.042 0.000 0.275 186 L C 1.359 177.930 176.870 -0.498 0.000 1.207 186 L CA -0.368 54.124 54.840 -0.581 0.000 0.855 186 L CB -0.007 41.484 42.059 -0.946 0.000 1.114 186 L HN 0.358 nan 8.230 nan 0.000 0.485 187 Y N -0.672 119.602 120.300 -0.042 0.000 4.272 187 Y HA -0.251 4.267 4.550 -0.052 0.000 0.232 187 Y C 0.555 176.479 175.900 0.040 0.000 1.149 187 Y CA 0.632 58.740 58.100 0.013 0.000 1.961 187 Y CB -2.604 35.891 38.460 0.058 0.000 1.611 187 Y HN 0.810 nan 8.280 nan 0.000 0.682 188 E N 0.000 120.259 120.200 0.098 0.000 2.725 188 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 188 E CA 0.000 56.450 56.400 0.083 0.000 0.976 188 E CB 0.000 29.735 29.700 0.059 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440