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_B DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPXXXXXNI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES 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 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 R N 1.592 122.040 120.500 -0.087 0.000 2.489 2 R HA 0.283 4.624 4.340 0.002 0.000 0.287 2 R C -0.786 175.418 176.300 -0.160 0.000 1.053 2 R CA 0.019 56.055 56.100 -0.107 0.000 1.036 2 R CB 0.283 30.521 30.300 -0.104 0.000 0.966 2 R HN 0.368 nan 8.270 nan 0.000 0.432 3 K N 3.433 123.758 120.400 -0.125 0.000 2.253 3 K HA 0.363 4.684 4.320 0.002 0.000 0.277 3 K C -0.394 176.103 176.600 -0.172 0.000 1.053 3 K CA -0.029 56.198 56.287 -0.100 0.000 0.892 3 K CB 0.957 33.393 32.500 -0.107 0.000 1.102 3 K HN 0.396 nan 8.250 nan 0.000 0.469 4 I N 1.775 122.217 120.570 -0.213 0.000 2.498 4 I HA 0.317 4.488 4.170 0.002 0.000 0.290 4 I C 0.364 176.391 176.117 -0.150 0.000 1.032 4 I CA -0.926 60.175 61.300 -0.332 0.000 1.073 4 I CB 2.223 39.759 38.000 -0.773 0.000 1.251 4 I HN 0.651 nan 8.210 nan 0.000 0.426 5 G N 6.421 115.142 108.800 -0.132 0.000 2.425 5 G HA2 0.655 4.616 3.960 0.002 0.000 0.302 5 G HA3 0.655 4.616 3.960 0.002 0.000 0.302 5 G C -0.656 174.187 174.900 -0.095 0.000 1.159 5 G CA -0.336 44.736 45.100 -0.046 0.000 0.865 5 G HN 0.353 nan 8.290 nan 0.000 0.515 6 I N 1.613 122.122 120.570 -0.102 0.000 2.447 6 I HA 0.375 4.546 4.170 0.002 0.000 0.287 6 I C -0.663 175.221 176.117 -0.388 0.000 1.023 6 I CA -0.663 60.532 61.300 -0.175 0.000 1.083 6 I CB 1.649 39.565 38.000 -0.140 0.000 1.245 6 I HN 0.369 nan 8.210 nan 0.000 0.434 7 I N 5.234 125.583 120.570 -0.367 0.000 2.410 7 I HA 0.648 4.819 4.170 0.002 0.000 0.286 7 I C 0.051 176.093 176.117 -0.126 0.000 1.009 7 I CA -0.124 60.954 61.300 -0.369 0.000 1.111 7 I CB 1.507 39.207 38.000 -0.500 0.000 1.262 7 I HN 0.652 nan 8.210 nan 0.000 0.443 8 G N 4.035 112.739 108.800 -0.161 0.000 2.471 8 G HA2 0.849 4.810 3.960 0.002 0.000 0.332 8 G HA3 0.849 4.810 3.960 0.002 0.000 0.332 8 G C -0.535 174.199 174.900 -0.278 0.000 1.176 8 G CA -0.339 44.742 45.100 -0.031 0.000 0.949 8 G HN 0.998 nan 8.290 nan 0.000 0.488 9 G N -1.467 107.062 108.800 -0.451 0.000 2.341 9 G HA2 0.464 4.425 3.960 0.002 0.000 0.293 9 G HA3 0.464 4.425 3.960 0.002 0.000 0.293 9 G C 0.557 175.070 174.900 -0.645 0.000 1.298 9 G CA 0.852 45.538 45.100 -0.690 0.000 0.868 9 G HN 1.274 nan 8.290 nan 0.000 0.540 10 T N -2.482 111.800 114.554 -0.454 0.000 3.067 10 T HA 0.278 4.629 4.350 0.002 0.000 0.257 10 T C 1.074 175.733 174.700 -0.069 0.000 1.105 10 T CA 1.118 63.111 62.100 -0.179 0.000 1.104 10 T CB -0.361 68.469 68.868 -0.064 0.000 0.925 10 T HN 1.440 nan 8.240 nan 0.000 0.498 11 F N 1.723 121.628 119.950 -0.074 0.000 2.688 11 F HA -0.120 4.408 4.527 0.002 0.000 0.276 11 F C 0.125 175.934 175.800 0.014 0.000 1.034 11 F CA 0.185 58.100 58.000 -0.142 0.000 0.991 11 F CB -1.701 37.192 39.000 -0.177 0.000 1.119 11 F HN 0.274 nan 8.300 nan 0.000 0.837 12 D N 1.482 122.000 120.400 0.197 0.000 2.879 12 D HA 0.273 4.914 4.640 0.002 0.000 0.351 12 D C -2.608 173.788 176.300 0.161 0.000 1.239 12 D CA -1.496 52.648 54.000 0.240 0.000 0.771 12 D CB 1.036 41.941 40.800 0.176 0.000 1.176 12 D HN 0.071 nan 8.370 nan 0.000 0.496 13 P HA 0.479 nan 4.420 nan 0.000 0.285 13 P C -2.908 174.581 177.300 0.316 0.000 1.280 13 P CA -1.856 61.416 63.100 0.287 0.000 0.862 13 P CB 1.412 33.295 31.700 0.304 0.000 1.153 14 P HA 0.138 nan 4.420 nan 0.000 0.271 14 P C -0.691 176.783 177.300 0.289 0.000 1.218 14 P CA 0.738 63.973 63.100 0.224 0.000 0.780 14 P CB 0.143 31.833 31.700 -0.017 0.000 0.901 15 H N -1.800 117.584 119.070 0.524 0.000 2.928 15 H HA 0.310 4.867 4.556 0.002 0.000 0.285 15 H C 0.390 175.883 175.328 0.274 0.000 1.438 15 H CA -0.817 55.360 56.048 0.216 0.000 1.176 15 H CB -0.378 29.467 29.762 0.139 0.000 1.864 15 H HN 0.213 nan 8.280 nan 0.000 0.567 16 Y N -0.093 120.495 120.300 0.480 0.000 2.333 16 Y HA -0.108 4.443 4.550 0.002 0.000 0.290 16 Y C 2.540 178.640 175.900 0.333 0.000 1.144 16 Y CA 0.563 58.867 58.100 0.339 0.000 1.228 16 Y CB -0.034 38.608 38.460 0.304 0.000 0.985 16 Y HN 0.880 nan 8.280 nan 0.000 0.542 17 G N -0.432 108.820 108.800 0.754 0.000 2.418 17 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 17 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 17 G C 1.210 176.257 174.900 0.245 0.000 1.158 17 G CA 0.957 46.349 45.100 0.486 0.000 0.771 17 G HN 0.402 nan 8.290 nan 0.000 0.545 18 H N 0.444 119.664 119.070 0.249 0.000 2.326 18 H HA 0.058 4.615 4.556 0.002 0.000 0.301 18 H C 2.757 178.227 175.328 0.237 0.000 1.081 18 H CA 1.004 57.168 56.048 0.195 0.000 1.334 18 H CB -0.411 29.490 29.762 0.232 0.000 1.385 18 H HN 0.266 nan 8.280 nan 0.000 0.504 19 L N 0.288 121.756 121.223 0.409 0.000 2.046 19 L HA -0.163 4.178 4.340 0.002 0.000 0.208 19 L C 2.726 179.785 176.870 0.316 0.000 1.077 19 L CA 0.688 55.760 54.840 0.387 0.000 0.747 19 L CB -0.480 41.834 42.059 0.425 0.000 0.896 19 L HN 0.131 nan 8.230 nan 0.000 0.432 20 L N -0.376 120.979 121.223 0.221 0.000 2.046 20 L HA -0.246 4.096 4.340 0.002 0.000 0.208 20 L C 2.482 179.437 176.870 0.141 0.000 1.077 20 L CA 1.434 56.346 54.840 0.120 0.000 0.747 20 L CB -0.279 41.762 42.059 -0.030 0.000 0.896 20 L HN 0.192 nan 8.230 nan 0.000 0.432 21 I N -0.589 120.062 120.570 0.134 0.000 2.179 21 I HA -0.294 3.877 4.170 0.002 0.000 0.242 21 I C 2.759 178.923 176.117 0.078 0.000 1.088 21 I CA 1.191 62.551 61.300 0.100 0.000 1.357 21 I CB -0.476 37.579 38.000 0.091 0.000 1.051 21 I HN 0.206 nan 8.210 nan 0.000 0.409 22 A N 0.708 123.540 122.820 0.020 0.000 1.908 22 A HA -0.283 4.038 4.320 0.002 0.000 0.218 22 A C 2.070 179.789 177.584 0.225 0.000 1.181 22 A CA 2.461 54.441 52.037 -0.096 0.000 0.627 22 A CB -0.861 17.783 19.000 -0.594 0.000 0.818 22 A HN 0.456 nan 8.150 nan 0.000 0.445 23 N N -0.512 118.439 118.700 0.419 0.000 2.142 23 N HA -0.120 4.621 4.740 0.002 0.000 0.186 23 N C 1.699 177.431 175.510 0.370 0.000 1.023 23 N CA 1.423 54.783 53.050 0.517 0.000 0.852 23 N CB -0.163 38.620 38.487 0.493 0.000 0.998 23 N HN 0.373 nan 8.380 nan 0.000 0.424 24 E N -0.113 120.244 120.200 0.262 0.000 2.077 24 E HA -0.079 4.272 4.350 0.002 0.000 0.193 24 E C 2.024 178.719 176.600 0.160 0.000 0.989 24 E CA 0.638 57.160 56.400 0.203 0.000 0.800 24 E CB -0.358 29.419 29.700 0.128 0.000 0.746 24 E HN 0.206 nan 8.360 nan 0.000 0.452 25 V N 0.743 120.735 119.914 0.130 0.000 2.379 25 V HA -0.239 3.883 4.120 0.002 0.000 0.245 25 V C 2.208 178.330 176.094 0.047 0.000 1.044 25 V CA 1.625 63.966 62.300 0.069 0.000 1.036 25 V CB -0.722 31.125 31.823 0.041 0.000 0.664 25 V HN 0.248 nan 8.190 nan 0.000 0.453 26 Y N 0.664 120.947 120.300 -0.029 0.000 2.114 26 Y HA -0.330 4.221 4.550 0.002 0.000 0.282 26 Y C 2.776 178.547 175.900 -0.214 0.000 1.165 26 Y CA 2.367 60.389 58.100 -0.131 0.000 1.148 26 Y CB -0.262 38.126 38.460 -0.120 0.000 0.972 26 Y HN 0.332 nan 8.280 nan 0.000 0.504 27 H N -0.677 118.383 119.070 -0.017 0.000 2.395 27 H HA 0.032 4.589 4.556 0.002 0.000 0.299 27 H C 2.361 177.607 175.328 -0.136 0.000 1.070 27 H CA 1.102 57.068 56.048 -0.137 0.000 1.356 27 H CB -0.651 29.115 29.762 0.007 0.000 1.401 27 H HN 0.527 nan 8.280 nan 0.000 0.524 28 A N 0.972 123.817 122.820 0.041 0.000 1.933 28 A HA -0.061 4.260 4.320 0.002 0.000 0.218 28 A C 2.230 179.776 177.584 -0.063 0.000 1.175 28 A CA 1.059 53.096 52.037 -0.000 0.000 0.628 28 A CB -0.508 18.505 19.000 0.020 0.000 0.814 28 A HN 0.307 nan 8.150 nan 0.000 0.444 29 L N -1.282 119.865 121.223 -0.127 0.000 2.728 29 L HA 0.167 4.508 4.340 0.002 0.000 0.238 29 L C 0.436 177.160 176.870 -0.244 0.000 1.143 29 L CA -0.104 54.628 54.840 -0.181 0.000 0.937 29 L CB -0.233 41.676 42.059 -0.251 0.000 1.225 29 L HN 0.417 nan 8.230 nan 0.000 0.507 30 N N 1.897 120.429 118.700 -0.280 0.000 2.705 30 N HA -0.196 4.545 4.740 0.002 0.000 0.255 30 N C -0.339 174.943 175.510 -0.380 0.000 1.008 30 N CA 0.565 53.408 53.050 -0.345 0.000 0.742 30 N CB -1.090 37.272 38.487 -0.209 0.000 0.906 30 N HN 0.317 nan 8.380 nan 0.000 0.541 31 L N 0.060 121.000 121.223 -0.472 0.000 2.464 31 L HA 0.122 4.463 4.340 0.002 0.000 0.264 31 L C 1.937 178.682 176.870 -0.209 0.000 1.199 31 L CA -0.180 54.473 54.840 -0.311 0.000 0.818 31 L CB 0.467 42.418 42.059 -0.180 0.000 1.102 31 L HN 0.330 nan 8.230 nan 0.000 0.473 32 E N 0.921 121.086 120.200 -0.059 0.000 2.072 32 E HA -0.094 4.257 4.350 0.002 0.000 0.190 32 E C -0.050 176.703 176.600 0.255 0.000 0.982 32 E CA 0.917 57.352 56.400 0.060 0.000 0.803 32 E CB 0.494 30.200 29.700 0.010 0.000 0.755 32 E HN 0.746 nan 8.360 nan 0.000 0.453 33 E N -1.924 118.415 120.200 0.231 0.000 2.432 33 E HA 0.373 4.724 4.350 0.002 0.000 0.279 33 E C -1.436 175.309 176.600 0.241 0.000 1.099 33 E CA -0.889 55.710 56.400 0.333 0.000 0.859 33 E CB 1.479 31.371 29.700 0.321 0.000 1.402 33 E HN -0.089 nan 8.360 nan 0.000 0.451 34 V N 0.842 120.969 119.914 0.355 0.000 2.540 34 V HA 0.407 4.529 4.120 0.002 0.000 0.302 34 V C -1.178 175.127 176.094 0.352 0.000 1.035 34 V CA -0.655 61.758 62.300 0.189 0.000 0.873 34 V CB 1.299 33.167 31.823 0.076 0.000 0.992 34 V HN 0.550 nan 8.190 nan 0.000 0.428 35 W N 3.623 124.934 121.300 0.019 0.000 2.391 35 W HA 0.601 5.262 4.660 0.002 0.000 0.311 35 W C -0.461 176.011 176.519 -0.078 0.000 1.087 35 W CA -1.787 55.585 57.345 0.044 0.000 1.209 35 W CB 0.739 30.229 29.460 0.049 0.000 1.273 35 W HN 0.350 nan 8.180 nan 0.000 0.482 36 F N 3.877 123.845 119.950 0.029 0.000 2.427 36 F HA 0.257 4.785 4.527 0.002 0.000 0.352 36 F C 0.354 176.159 175.800 0.008 0.000 1.100 36 F CA -0.628 57.298 58.000 -0.124 0.000 1.191 36 F CB 0.650 39.361 39.000 -0.483 0.000 1.128 36 F HN -0.030 nan 8.300 nan 0.000 0.533 37 L N 7.613 129.005 121.223 0.281 0.000 2.408 37 L HA 0.508 4.849 4.340 0.002 0.000 0.257 37 L C -2.476 174.596 176.870 0.337 0.000 1.053 37 L CA -2.174 52.815 54.840 0.249 0.000 0.922 37 L CB 0.511 42.679 42.059 0.182 0.000 1.261 37 L HN 0.205 nan 8.230 nan 0.000 0.458 38 P HA 0.079 nan 4.420 nan 0.000 0.271 38 P C -0.926 176.458 177.300 0.141 0.000 1.220 38 P CA 0.170 63.457 63.100 0.311 0.000 0.768 38 P CB 0.588 32.417 31.700 0.214 0.000 0.848 39 N N 1.561 120.305 118.700 0.073 0.000 2.513 39 N HA 0.179 4.921 4.740 0.002 0.000 0.274 39 N C 0.208 175.726 175.510 0.013 0.000 1.189 39 N CA -0.591 52.472 53.050 0.022 0.000 0.975 39 N CB 0.436 38.907 38.487 -0.026 0.000 1.157 39 N HN 0.414 nan 8.380 nan 0.000 0.465 40 Q N 1.415 121.212 119.800 -0.005 0.000 2.340 40 Q HA 0.355 4.696 4.340 0.002 0.000 0.249 40 Q C -1.150 174.836 176.000 -0.024 0.000 0.957 40 Q CA 0.193 55.987 55.803 -0.014 0.000 0.882 40 Q CB 0.633 29.355 28.738 -0.028 0.000 1.235 40 Q HN 0.442 nan 8.270 nan 0.000 0.439 41 I N 5.810 126.370 120.570 -0.016 0.000 2.362 41 I HA 0.358 4.529 4.170 0.002 0.000 0.289 41 I C -1.978 174.125 176.117 -0.023 0.000 0.994 41 I CA -2.346 58.943 61.300 -0.019 0.000 1.158 41 I CB 1.644 39.643 38.000 -0.002 0.000 1.315 41 I HN 0.584 nan 8.210 nan 0.000 0.451 42 P HA 0.186 nan 4.420 nan 0.000 0.268 42 P C -2.275 175.012 177.300 -0.022 0.000 1.208 42 P CA -0.653 62.426 63.100 -0.034 0.000 0.777 42 P CB -0.354 31.321 31.700 -0.042 0.000 0.875 50 I N -0.725 119.853 120.570 0.014 0.000 2.730 50 I HA 0.569 4.741 4.170 0.002 0.000 0.298 50 I C -0.241 175.884 176.117 0.013 0.000 1.089 50 I CA -0.511 60.804 61.300 0.025 0.000 1.041 50 I CB 2.162 40.173 38.000 0.018 0.000 1.235 50 I HN 0.147 nan 8.210 nan 0.000 0.423 51 T N 3.962 118.536 114.554 0.032 0.000 2.799 51 T HA 0.168 4.520 4.350 0.002 0.000 0.296 51 T C 0.632 175.338 174.700 0.010 0.000 0.947 51 T CA -0.158 61.944 62.100 0.003 0.000 1.141 51 T CB 0.256 69.154 68.868 0.050 0.000 0.891 51 T HN 0.811 nan 8.240 nan 0.000 0.533 52 S N 2.866 118.561 115.700 -0.007 0.000 2.566 52 S HA 0.042 4.513 4.470 0.002 0.000 0.280 52 S C 1.595 176.203 174.600 0.014 0.000 1.343 52 S CA -0.862 57.338 58.200 0.001 0.000 1.036 52 S CB 0.489 63.686 63.200 -0.005 0.000 0.866 52 S HN 0.401 nan 8.310 nan 0.000 0.526 53 V N 2.264 122.183 119.914 0.009 0.000 2.332 53 V HA -0.161 3.960 4.120 0.002 0.000 0.248 53 V C 2.610 178.706 176.094 0.004 0.000 1.055 53 V CA 2.399 64.705 62.300 0.010 0.000 1.038 53 V CB -1.320 30.505 31.823 0.003 0.000 0.651 53 V HN 0.878 nan 8.190 nan 0.000 0.450 54 E N 0.326 120.528 120.200 0.004 0.000 2.070 54 E HA -0.189 4.163 4.350 0.002 0.000 0.197 54 E C 2.471 179.078 176.600 0.012 0.000 1.004 54 E CA 1.892 58.295 56.400 0.004 0.000 0.805 54 E CB -0.587 29.121 29.700 0.015 0.000 0.744 54 E HN 0.510 nan 8.360 nan 0.000 0.451 55 S N -0.058 115.672 115.700 0.049 0.000 2.368 55 S HA -0.078 4.393 4.470 0.002 0.000 0.224 55 S C 1.835 176.448 174.600 0.023 0.000 1.029 55 S CA 0.965 59.232 58.200 0.112 0.000 0.988 55 S CB -0.111 63.163 63.200 0.123 0.000 0.838 55 S HN 0.194 nan 8.310 nan 0.000 0.462 56 R N 0.645 121.161 120.500 0.027 0.000 2.092 56 R HA 0.063 4.404 4.340 0.002 0.000 0.231 56 R C 2.256 178.536 176.300 -0.034 0.000 1.119 56 R CA 0.876 56.996 56.100 0.034 0.000 0.970 56 R CB -0.496 29.851 30.300 0.077 0.000 0.864 56 R HN 0.341 nan 8.270 nan 0.000 0.440 57 L N 0.634 121.826 121.223 -0.052 0.000 2.017 57 L HA -0.238 4.104 4.340 0.002 0.000 0.208 57 L C 2.716 179.481 176.870 -0.174 0.000 1.073 57 L CA 1.330 56.114 54.840 -0.094 0.000 0.745 57 L CB -0.294 41.723 42.059 -0.070 0.000 0.894 57 L HN 0.171 nan 8.230 nan 0.000 0.432 58 Q N 0.012 119.673 119.800 -0.232 0.000 2.050 58 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 58 Q C 2.168 177.880 176.000 -0.481 0.000 0.980 58 Q CA 1.920 57.486 55.803 -0.395 0.000 0.840 58 Q CB -0.199 28.180 28.738 -0.599 0.000 0.898 58 Q HN 0.381 nan 8.270 nan 0.000 0.424 59 M N -0.656 118.671 119.600 -0.455 0.000 2.108 59 M HA -0.181 4.300 4.480 0.002 0.000 0.261 59 M C 2.105 178.262 176.300 -0.237 0.000 1.066 59 M CA 1.315 56.432 55.300 -0.304 0.000 1.107 59 M CB -0.348 32.189 32.600 -0.105 0.000 1.356 59 M HN 0.284 nan 8.290 nan 0.000 0.406 60 L N -0.036 121.043 121.223 -0.240 0.000 2.046 60 L HA -0.232 4.109 4.340 0.002 0.000 0.208 60 L C 2.268 178.945 176.870 -0.322 0.000 1.077 60 L CA 1.549 56.191 54.840 -0.330 0.000 0.747 60 L CB -0.402 41.460 42.059 -0.328 0.000 0.896 60 L HN 0.376 nan 8.230 nan 0.000 0.432 61 E N -0.092 119.954 120.200 -0.256 0.000 2.031 61 E HA -0.251 4.100 4.350 0.002 0.000 0.193 61 E C 2.269 178.749 176.600 -0.200 0.000 0.994 61 E CA 1.212 57.482 56.400 -0.216 0.000 0.800 61 E CB -0.149 29.440 29.700 -0.186 0.000 0.752 61 E HN 0.436 nan 8.360 nan 0.000 0.447 62 L N 0.516 121.615 121.223 -0.207 0.000 2.083 62 L HA -0.182 4.160 4.340 0.002 0.000 0.209 62 L C 2.528 179.319 176.870 -0.132 0.000 1.083 62 L CA 0.958 55.705 54.840 -0.155 0.000 0.752 62 L CB -0.444 41.522 42.059 -0.155 0.000 0.899 62 L HN 0.160 nan 8.230 nan 0.000 0.433 63 A N -0.282 122.434 122.820 -0.173 0.000 2.015 63 A HA -0.148 4.173 4.320 0.002 0.000 0.219 63 A C 2.213 179.692 177.584 -0.174 0.000 1.163 63 A CA 1.964 53.905 52.037 -0.159 0.000 0.646 63 A CB -0.607 18.261 19.000 -0.220 0.000 0.806 63 A HN 0.513 nan 8.150 nan 0.000 0.448 64 T N -4.094 110.320 114.554 -0.233 0.000 3.044 64 T HA 0.227 4.578 4.350 0.002 0.000 0.260 64 T C 1.191 175.810 174.700 -0.135 0.000 1.019 64 T CA 0.473 62.454 62.100 -0.198 0.000 0.921 64 T CB 0.149 68.828 68.868 -0.314 0.000 1.053 64 T HN 0.485 nan 8.240 nan 0.000 0.533 65 E N 1.700 121.826 120.200 -0.123 0.000 2.114 65 E HA -0.141 4.210 4.350 0.002 0.000 0.199 65 E C 2.093 178.638 176.600 -0.093 0.000 1.008 65 E CA 1.543 57.883 56.400 -0.099 0.000 0.810 65 E CB -0.168 29.483 29.700 -0.082 0.000 0.739 65 E HN 0.714 nan 8.360 nan 0.000 0.456 66 A N 0.720 123.484 122.820 -0.093 0.000 2.308 66 A HA 0.005 4.326 4.320 0.002 0.000 0.217 66 A C 0.109 177.596 177.584 -0.162 0.000 1.216 66 A CA -0.068 51.912 52.037 -0.096 0.000 0.864 66 A CB 0.343 19.307 19.000 -0.060 0.000 0.902 66 A HN -0.006 nan 8.150 nan 0.000 0.499 67 E N 1.223 121.284 120.200 -0.233 0.000 2.089 67 E HA 0.164 4.515 4.350 0.002 0.000 0.284 67 E C -0.160 176.152 176.600 -0.480 0.000 1.023 67 E CA -0.425 55.683 56.400 -0.486 0.000 0.819 67 E CB 0.842 30.128 29.700 -0.690 0.000 1.076 67 E HN 0.283 nan 8.360 nan 0.000 0.396 68 E N 1.749 121.694 120.200 -0.426 0.000 2.085 68 E HA -0.176 4.175 4.350 0.002 0.000 0.194 68 E C 1.337 177.809 176.600 -0.214 0.000 0.994 68 E CA 1.231 57.495 56.400 -0.226 0.000 0.801 68 E CB -0.050 29.598 29.700 -0.086 0.000 0.743 68 E HN 0.591 nan 8.360 nan 0.000 0.453 69 H N -1.810 117.025 119.070 -0.392 0.000 2.517 69 H HA 0.237 4.794 4.556 0.002 0.000 0.282 69 H C 0.092 175.450 175.328 0.049 0.000 1.023 69 H CA -0.241 55.627 56.048 -0.300 0.000 1.169 69 H CB -0.704 28.598 29.762 -0.767 0.000 1.454 69 H HN 0.002 nan 8.280 nan 0.000 0.556 70 F N 1.293 121.137 119.950 -0.177 0.000 2.458 70 F HA 0.476 5.005 4.527 0.002 0.000 0.336 70 F C 0.147 175.964 175.800 0.028 0.000 1.114 70 F CA -1.066 56.942 58.000 0.013 0.000 0.987 70 F CB 2.065 41.025 39.000 -0.067 0.000 1.130 70 F HN -0.018 nan 8.300 nan 0.000 0.458 71 S N 2.871 118.780 115.700 0.348 0.000 2.661 71 S HA 0.636 5.107 4.470 0.002 0.000 0.285 71 S C -0.867 173.775 174.600 0.070 0.000 1.138 71 S CA -0.745 57.522 58.200 0.113 0.000 0.855 71 S CB 2.391 65.600 63.200 0.015 0.000 1.136 71 S HN 0.385 nan 8.310 nan 0.000 0.484 72 I N 1.241 121.756 120.570 -0.092 0.000 2.378 72 I HA 0.382 4.553 4.170 0.002 0.000 0.291 72 I C -0.508 175.499 176.117 -0.184 0.000 0.992 72 I CA -0.469 60.778 61.300 -0.088 0.000 1.154 72 I CB 1.349 39.277 38.000 -0.120 0.000 1.315 72 I HN 0.530 nan 8.210 nan 0.000 0.448 73 C N 7.404 126.640 119.300 -0.105 0.000 2.273 73 C HA 0.444 4.905 4.460 0.002 0.000 0.328 73 C C 1.154 176.123 174.990 -0.035 0.000 1.275 73 C CA -0.490 58.441 59.018 -0.146 0.000 1.704 73 C CB -0.266 27.472 27.740 -0.003 0.000 2.326 73 C HN 0.847 nan 8.230 nan 0.000 0.517 74 L N 4.041 125.232 121.223 -0.053 0.000 2.611 74 L HA 0.136 4.478 4.340 0.002 0.000 0.229 74 L C 2.180 179.054 176.870 0.007 0.000 1.137 74 L CA 0.127 54.956 54.840 -0.018 0.000 0.901 74 L CB -0.445 41.593 42.059 -0.035 0.000 1.098 74 L HN 0.780 nan 8.230 nan 0.000 0.456 75 E N 1.581 121.796 120.200 0.026 0.000 2.065 75 E HA -0.277 4.074 4.350 0.002 0.000 0.201 75 E C 1.858 178.475 176.600 0.029 0.000 1.016 75 E CA 1.893 58.316 56.400 0.038 0.000 0.818 75 E CB 0.091 29.830 29.700 0.066 0.000 0.749 75 E HN 0.463 nan 8.360 nan 0.000 0.453 76 E N -0.345 119.878 120.200 0.039 0.000 2.152 76 E HA -0.103 4.248 4.350 0.002 0.000 0.192 76 E C 2.172 178.779 176.600 0.012 0.000 0.983 76 E CA 0.826 57.242 56.400 0.026 0.000 0.818 76 E CB -0.107 29.617 29.700 0.040 0.000 0.758 76 E HN 0.357 nan 8.360 nan 0.000 0.467 77 L N 1.169 122.401 121.223 0.015 0.000 2.376 77 L HA -0.074 4.268 4.340 0.002 0.000 0.219 77 L C 2.492 179.359 176.870 -0.004 0.000 1.133 77 L CA 0.787 55.630 54.840 0.005 0.000 0.816 77 L CB -0.364 41.699 42.059 0.006 0.000 0.933 77 L HN 0.137 nan 8.230 nan 0.000 0.449 78 S N -1.007 114.692 115.700 -0.002 0.000 2.561 78 S HA 0.066 4.537 4.470 0.002 0.000 0.225 78 S C 0.984 175.579 174.600 -0.009 0.000 0.977 78 S CA -0.214 57.982 58.200 -0.006 0.000 0.926 78 S CB 0.036 63.234 63.200 -0.003 0.000 0.769 78 S HN 0.203 nan 8.310 nan 0.000 0.533 79 R N 1.064 121.557 120.500 -0.011 0.000 2.787 79 R HA 0.448 4.789 4.340 0.002 0.000 0.271 79 R C 0.934 177.219 176.300 -0.025 0.000 0.993 79 R CA -0.684 55.405 56.100 -0.018 0.000 0.993 79 R CB 0.980 31.266 30.300 -0.022 0.000 1.155 79 R HN 0.235 nan 8.270 nan 0.000 0.486 80 K N 0.612 120.994 120.400 -0.029 0.000 2.001 80 K HA -0.025 4.296 4.320 0.002 0.000 0.208 80 K C 0.951 177.527 176.600 -0.040 0.000 1.048 80 K CA 1.632 57.901 56.287 -0.031 0.000 0.932 80 K CB -0.192 32.290 32.500 -0.030 0.000 0.715 80 K HN 0.655 nan 8.250 nan 0.000 0.437 81 G N 0.362 109.129 108.800 -0.056 0.000 2.795 81 G HA2 0.440 4.401 3.960 0.002 0.000 0.267 81 G HA3 0.440 4.401 3.960 0.002 0.000 0.267 81 G C -2.648 172.197 174.900 -0.091 0.000 1.362 81 G CA -1.322 43.735 45.100 -0.072 0.000 1.048 81 G HN 0.103 nan 8.290 nan 0.000 0.547 82 P HA 0.315 nan 4.420 nan 0.000 0.270 82 P C -0.591 176.590 177.300 -0.199 0.000 1.223 82 P CA -0.062 62.952 63.100 -0.143 0.000 0.785 82 P CB 1.089 32.690 31.700 -0.166 0.000 0.923 83 S N 0.358 115.956 115.700 -0.169 0.000 2.513 83 S HA 0.440 4.912 4.470 0.002 0.000 0.299 83 S C -0.782 173.732 174.600 -0.142 0.000 1.087 83 S CA -0.420 57.681 58.200 -0.165 0.000 1.012 83 S CB 0.418 63.589 63.200 -0.049 0.000 1.044 83 S HN 0.243 nan 8.310 nan 0.000 0.485 84 Y N 0.928 121.216 120.300 -0.020 0.000 2.379 84 Y HA 0.045 4.596 4.550 0.002 0.000 0.337 84 Y C 2.238 178.170 175.900 0.053 0.000 1.238 84 Y CA -0.166 57.944 58.100 0.017 0.000 1.405 84 Y CB 0.401 38.938 38.460 0.129 0.000 1.310 84 Y HN 0.644 nan 8.280 nan 0.000 0.569 85 T N 1.143 115.818 114.554 0.203 0.000 2.833 85 T HA -0.266 4.085 4.350 0.002 0.000 0.269 85 T C 1.541 176.302 174.700 0.101 0.000 1.054 85 T CA 1.513 63.666 62.100 0.087 0.000 1.135 85 T CB -0.453 68.393 68.868 -0.036 0.000 0.869 85 T HN 0.740 nan 8.240 nan 0.000 0.466 86 Y N 2.542 122.927 120.300 0.141 0.000 2.128 86 Y HA -0.240 4.312 4.550 0.002 0.000 0.284 86 Y C 2.027 177.997 175.900 0.117 0.000 1.154 86 Y CA 1.693 59.861 58.100 0.113 0.000 1.149 86 Y CB -0.375 38.172 38.460 0.145 0.000 0.976 86 Y HN 0.142 nan 8.280 nan 0.000 0.505 87 D N -0.531 119.940 120.400 0.117 0.000 2.104 87 D HA -0.180 4.462 4.640 0.002 0.000 0.194 87 D C 2.133 178.374 176.300 -0.098 0.000 0.994 87 D CA 2.181 56.181 54.000 -0.001 0.000 0.830 87 D CB -0.675 40.210 40.800 0.141 0.000 0.959 87 D HN 0.408 nan 8.370 nan 0.000 0.452 88 T N 1.080 115.613 114.554 -0.035 0.000 2.708 88 T HA -0.117 4.234 4.350 0.002 0.000 0.266 88 T C 1.882 176.525 174.700 -0.095 0.000 1.037 88 T CA 1.024 63.105 62.100 -0.031 0.000 1.146 88 T CB -0.039 68.847 68.868 0.031 0.000 0.865 88 T HN 0.062 nan 8.240 nan 0.000 0.435 89 M N 0.514 120.019 119.600 -0.158 0.000 2.349 89 M HA 0.192 4.673 4.480 0.002 0.000 0.266 89 M C 2.200 178.379 176.300 -0.202 0.000 1.076 89 M CA 0.643 55.817 55.300 -0.209 0.000 1.126 89 M CB -1.418 31.052 32.600 -0.216 0.000 1.392 89 M HN 0.191 nan 8.290 nan 0.000 0.440 90 L N 0.989 122.025 121.223 -0.312 0.000 2.017 90 L HA -0.197 4.145 4.340 0.002 0.000 0.208 90 L C 2.450 179.253 176.870 -0.112 0.000 1.073 90 L CA 1.903 56.577 54.840 -0.277 0.000 0.745 90 L CB -0.608 41.174 42.059 -0.460 0.000 0.894 90 L HN 0.229 nan 8.230 nan 0.000 0.432 91 Q N -0.411 119.336 119.800 -0.088 0.000 2.079 91 Q HA -0.125 4.217 4.340 0.002 0.000 0.200 91 Q C 2.375 178.402 176.000 0.044 0.000 0.974 91 Q CA 1.839 57.632 55.803 -0.018 0.000 0.840 91 Q CB -0.507 28.226 28.738 -0.008 0.000 0.898 91 Q HN 0.551 nan 8.270 nan 0.000 0.430 92 L N 0.680 121.932 121.223 0.050 0.000 2.093 92 L HA -0.150 4.191 4.340 0.002 0.000 0.208 92 L C 2.530 179.629 176.870 0.382 0.000 1.085 92 L CA 1.693 56.657 54.840 0.205 0.000 0.755 92 L CB -0.926 41.064 42.059 -0.115 0.000 0.904 92 L HN 0.332 nan 8.230 nan 0.000 0.435 93 T N -2.980 111.713 114.554 0.231 0.000 2.867 93 T HA -0.171 4.181 4.350 0.002 0.000 0.268 93 T C 1.810 176.621 174.700 0.184 0.000 1.057 93 T CA 0.866 63.142 62.100 0.293 0.000 1.136 93 T CB -0.152 68.814 68.868 0.165 0.000 0.874 93 T HN 0.257 nan 8.240 nan 0.000 0.466 94 K N 1.107 121.567 120.400 0.100 0.000 2.057 94 K HA 0.038 4.359 4.320 0.002 0.000 0.206 94 K C 2.535 179.145 176.600 0.016 0.000 1.050 94 K CA 1.137 57.452 56.287 0.046 0.000 0.935 94 K CB -0.053 32.456 32.500 0.014 0.000 0.715 94 K HN 0.361 nan 8.250 nan 0.000 0.439 95 K N -0.311 120.086 120.400 -0.006 0.000 2.228 95 K HA -0.062 4.259 4.320 0.002 0.000 0.202 95 K C 0.041 176.392 176.600 -0.415 0.000 1.051 95 K CA 0.920 57.059 56.287 -0.248 0.000 0.960 95 K CB 0.247 32.534 32.500 -0.355 0.000 0.743 95 K HN 0.146 nan 8.250 nan 0.000 0.458 96 Y N -0.230 120.200 120.300 0.217 0.000 2.584 96 Y HA 0.218 4.769 4.550 0.002 0.000 0.358 96 Y C -2.176 173.795 175.900 0.117 0.000 1.028 96 Y CA -2.121 56.099 58.100 0.200 0.000 1.148 96 Y CB 1.212 39.870 38.460 0.329 0.000 1.126 96 Y HN -0.006 nan 8.280 nan 0.000 0.658 97 P HA -0.141 nan 4.420 nan 0.000 0.222 97 P C 0.937 178.271 177.300 0.057 0.000 1.147 97 P CA 1.392 64.549 63.100 0.095 0.000 0.790 97 P CB 0.403 32.137 31.700 0.057 0.000 0.780 98 D N -1.011 119.426 120.400 0.062 0.000 2.325 98 D HA 0.034 4.675 4.640 0.002 0.000 0.225 98 D C -0.356 175.909 176.300 -0.059 0.000 1.096 98 D CA 0.124 54.133 54.000 0.015 0.000 0.844 98 D CB -0.031 40.794 40.800 0.040 0.000 0.925 98 D HN -0.140 nan 8.370 nan 0.000 0.513 99 V N 1.355 121.190 119.914 -0.133 0.000 2.495 99 V HA 0.278 4.399 4.120 0.002 0.000 0.298 99 V C -0.252 175.552 176.094 -0.484 0.000 1.031 99 V CA -0.942 61.110 62.300 -0.413 0.000 0.871 99 V CB 1.721 33.062 31.823 -0.803 0.000 0.988 99 V HN 0.051 nan 8.190 nan 0.000 0.432 100 Q N 4.142 123.703 119.800 -0.399 0.000 2.390 100 Q HA 0.432 4.773 4.340 0.002 0.000 0.249 100 Q C -1.357 174.413 176.000 -0.383 0.000 0.996 100 Q CA -0.372 55.246 55.803 -0.308 0.000 0.899 100 Q CB 0.567 29.209 28.738 -0.158 0.000 1.216 100 Q HN 0.644 nan 8.270 nan 0.000 0.465 101 F N 2.984 122.820 119.950 -0.190 0.000 2.412 101 F HA 0.237 4.765 4.527 0.002 0.000 0.348 101 F C 0.590 176.222 175.800 -0.279 0.000 1.102 101 F CA -0.293 57.602 58.000 -0.175 0.000 1.196 101 F CB 0.829 39.755 39.000 -0.124 0.000 1.144 101 F HN 0.459 nan 8.300 nan 0.000 0.541 102 H N 4.445 123.568 119.070 0.088 0.000 2.638 102 H HA 0.159 4.716 4.556 0.002 0.000 0.317 102 H C -1.158 174.214 175.328 0.072 0.000 1.006 102 H CA -0.631 55.444 56.048 0.045 0.000 1.222 102 H CB 1.382 31.141 29.762 -0.005 0.000 1.419 102 H HN 0.501 nan 8.280 nan 0.000 0.489 103 F N 4.312 124.257 119.950 -0.008 0.000 2.371 103 F HA 0.304 4.832 4.527 0.002 0.000 0.363 103 F C -0.061 175.830 175.800 0.151 0.000 1.122 103 F CA -0.668 57.340 58.000 0.014 0.000 1.129 103 F CB 0.310 39.216 39.000 -0.157 0.000 1.173 103 F HN 0.397 nan 8.300 nan 0.000 0.489 104 I N 7.965 128.449 120.570 -0.144 0.000 2.416 104 I HA 0.276 4.447 4.170 0.002 0.000 0.288 104 I C -0.043 176.142 176.117 0.113 0.000 1.051 104 I CA -0.310 60.998 61.300 0.013 0.000 1.375 104 I CB 0.574 38.528 38.000 -0.077 0.000 1.407 104 I HN 0.472 nan 8.210 nan 0.000 0.516 105 I N 2.402 123.116 120.570 0.240 0.000 2.828 105 I HA 0.778 4.949 4.170 0.002 0.000 0.302 105 I C 0.252 176.473 176.117 0.174 0.000 1.101 105 I CA -0.932 60.531 61.300 0.271 0.000 1.031 105 I CB 1.890 40.091 38.000 0.335 0.000 1.231 105 I HN 0.517 nan 8.210 nan 0.000 0.427 106 G N 1.871 110.773 108.800 0.170 0.000 2.483 106 G HA2 0.370 4.331 3.960 0.002 0.000 0.248 106 G HA3 0.370 4.331 3.960 0.002 0.000 0.248 106 G C 0.911 175.877 174.900 0.110 0.000 1.248 106 G CA -0.097 45.078 45.100 0.126 0.000 0.838 106 G HN 1.075 nan 8.290 nan 0.000 0.566 107 G N 0.651 109.498 108.800 0.078 0.000 2.475 107 G HA2 -0.219 3.742 3.960 0.002 0.000 0.220 107 G HA3 -0.219 3.742 3.960 0.002 0.000 0.220 107 G C 1.225 176.173 174.900 0.080 0.000 1.125 107 G CA 1.242 46.383 45.100 0.067 0.000 0.755 107 G HN 0.555 nan 8.290 nan 0.000 0.565 108 D N -0.217 120.245 120.400 0.103 0.000 2.264 108 D HA -0.058 4.584 4.640 0.002 0.000 0.208 108 D C 2.258 178.687 176.300 0.214 0.000 0.966 108 D CA 0.557 54.644 54.000 0.144 0.000 0.864 108 D CB -0.159 40.730 40.800 0.149 0.000 0.933 108 D HN 0.250 nan 8.370 nan 0.000 0.499 109 M N 0.361 120.087 119.600 0.209 0.000 2.254 109 M HA -0.065 4.416 4.480 0.002 0.000 0.265 109 M C 1.767 178.168 176.300 0.168 0.000 1.066 109 M CA 0.864 56.337 55.300 0.288 0.000 1.123 109 M CB -0.471 32.307 32.600 0.298 0.000 1.388 109 M HN -0.180 nan 8.290 nan 0.000 0.425 110 V N 1.626 121.560 119.914 0.034 0.000 2.324 110 V HA -0.311 3.810 4.120 0.002 0.000 0.250 110 V C 2.299 178.308 176.094 -0.141 0.000 1.060 110 V CA 2.355 64.601 62.300 -0.090 0.000 1.042 110 V CB -1.365 30.417 31.823 -0.068 0.000 0.650 110 V HN 0.698 nan 8.190 nan 0.000 0.450 111 E N -0.744 119.340 120.200 -0.194 0.000 2.338 111 E HA -0.226 4.125 4.350 0.002 0.000 0.197 111 E C 1.668 178.030 176.600 -0.396 0.000 1.007 111 E CA 1.508 57.701 56.400 -0.345 0.000 0.849 111 E CB -0.378 29.040 29.700 -0.469 0.000 0.774 111 E HN 0.761 nan 8.360 nan 0.000 0.506 112 Y N 0.605 120.917 120.300 0.020 0.000 2.457 112 Y HA 0.239 4.790 4.550 0.001 0.000 0.263 112 Y C 1.830 177.771 175.900 0.068 0.000 1.164 112 Y CA -0.343 57.809 58.100 0.087 0.000 1.274 112 Y CB 0.234 38.800 38.460 0.176 0.000 1.097 112 Y HN -0.025 nan 8.280 nan 0.000 0.523 113 L N 0.714 121.897 121.223 -0.068 0.000 2.081 113 L HA -0.200 4.141 4.340 0.002 0.000 0.212 113 L C -0.653 176.200 176.870 -0.028 0.000 1.080 113 L CA 1.319 55.921 54.840 -0.397 0.000 0.754 113 L CB -1.378 40.386 42.059 -0.492 0.000 0.893 113 L HN 0.177 nan 8.230 nan 0.000 0.433 114 P HA -0.145 nan 4.420 nan 0.000 0.228 114 P C 0.919 178.327 177.300 0.180 0.000 1.151 114 P CA 1.269 64.497 63.100 0.214 0.000 0.770 114 P CB 0.018 31.790 31.700 0.121 0.000 0.786 115 K N -2.788 117.762 120.400 0.250 0.000 2.367 115 K HA 0.025 4.346 4.320 0.002 0.000 0.194 115 K C 0.109 176.912 176.600 0.337 0.000 1.027 115 K CA -0.178 56.265 56.287 0.260 0.000 1.075 115 K CB 0.050 32.714 32.500 0.272 0.000 0.845 115 K HN 0.117 nan 8.250 nan 0.000 0.529 116 W N 1.212 122.538 121.300 0.043 0.000 2.158 116 W HA 0.006 4.667 4.660 0.001 0.000 0.339 116 W C 0.578 177.081 176.519 -0.028 0.000 1.294 116 W CA -1.078 56.287 57.345 0.033 0.000 1.231 116 W CB -0.315 29.163 29.460 0.029 0.000 1.143 116 W HN 0.026 nan 8.180 nan 0.000 0.571 117 Y N 4.555 124.832 120.300 -0.039 0.000 2.650 117 Y HA -0.079 4.472 4.550 0.001 0.000 0.331 117 Y C 1.132 176.911 175.900 -0.202 0.000 1.165 117 Y CA 0.623 58.537 58.100 -0.310 0.000 1.473 117 Y CB -0.150 37.708 38.460 -1.004 0.000 1.224 117 Y HN 0.605 nan 8.280 nan 0.000 0.533 118 N N 4.213 122.406 118.700 -0.845 0.000 2.754 118 N HA -0.264 4.478 4.740 0.002 0.000 0.248 118 N C 0.639 175.940 175.510 -0.348 0.000 1.093 118 N CA 0.940 53.516 53.050 -0.790 0.000 0.699 118 N CB -1.323 36.393 38.487 -1.285 0.000 1.016 118 N HN 0.796 nan 8.380 nan 0.000 0.552 119 I N 0.725 121.185 120.570 -0.183 0.000 2.208 119 I HA -0.220 3.951 4.170 0.002 0.000 0.245 119 I C 2.005 178.010 176.117 -0.187 0.000 1.097 119 I CA 1.812 63.041 61.300 -0.119 0.000 1.363 119 I CB -0.064 37.845 38.000 -0.152 0.000 1.051 119 I HN 0.228 nan 8.210 nan 0.000 0.413 120 E N 0.751 120.838 120.200 -0.189 0.000 2.058 120 E HA -0.232 4.119 4.350 0.002 0.000 0.194 120 E C 2.247 178.784 176.600 -0.105 0.000 0.997 120 E CA 1.596 57.906 56.400 -0.150 0.000 0.801 120 E CB -0.631 29.007 29.700 -0.102 0.000 0.746 120 E HN 0.639 nan 8.360 nan 0.000 0.450 121 A N 1.130 123.878 122.820 -0.120 0.000 1.969 121 A HA -0.119 4.202 4.320 0.002 0.000 0.218 121 A C 2.206 179.849 177.584 0.098 0.000 1.169 121 A CA 0.947 52.966 52.037 -0.029 0.000 0.635 121 A CB -0.450 18.478 19.000 -0.120 0.000 0.810 121 A HN 0.223 nan 8.150 nan 0.000 0.445 122 L N -0.251 121.037 121.223 0.108 0.000 2.131 122 L HA -0.043 4.298 4.340 0.002 0.000 0.210 122 L C 2.084 178.941 176.870 -0.021 0.000 1.092 122 L CA 1.480 56.399 54.840 0.132 0.000 0.759 122 L CB -0.543 41.620 42.059 0.174 0.000 0.903 122 L HN 0.378 nan 8.230 nan 0.000 0.435 123 L N -0.594 120.606 121.223 -0.038 0.000 2.191 123 L HA -0.187 4.154 4.340 0.002 0.000 0.212 123 L C 1.684 178.519 176.870 -0.059 0.000 1.103 123 L CA 0.961 55.764 54.840 -0.063 0.000 0.769 123 L CB -0.656 41.344 42.059 -0.097 0.000 0.908 123 L HN 0.269 nan 8.230 nan 0.000 0.438 124 D N -0.421 119.961 120.400 -0.029 0.000 2.363 124 D HA -0.011 4.630 4.640 0.002 0.000 0.220 124 D C 1.954 178.244 176.300 -0.017 0.000 0.994 124 D CA 0.868 54.859 54.000 -0.015 0.000 0.890 124 D CB 0.370 41.175 40.800 0.009 0.000 0.906 124 D HN 0.371 nan 8.370 nan 0.000 0.530 125 L N -0.442 120.758 121.223 -0.039 0.000 2.642 125 L HA 0.163 4.504 4.340 0.002 0.000 0.233 125 L C 0.582 177.416 176.870 -0.061 0.000 1.077 125 L CA -0.026 54.794 54.840 -0.034 0.000 0.879 125 L CB 0.776 42.806 42.059 -0.049 0.000 1.151 125 L HN -0.160 nan 8.230 nan 0.000 0.495 126 V N -4.798 115.015 119.914 -0.169 0.000 3.159 126 V HA 0.585 4.706 4.120 0.002 0.000 0.308 126 V C -0.524 175.390 176.094 -0.299 0.000 1.190 126 V CA -0.489 61.668 62.300 -0.237 0.000 1.037 126 V CB 1.829 33.418 31.823 -0.389 0.000 1.060 126 V HN -0.102 nan 8.190 nan 0.000 0.437 127 T N 2.958 117.333 114.554 -0.299 0.000 2.749 127 T HA 0.627 4.978 4.350 0.002 0.000 0.287 127 T C -0.591 174.024 174.700 -0.143 0.000 0.970 127 T CA 0.194 62.163 62.100 -0.218 0.000 0.980 127 T CB 0.440 69.137 68.868 -0.285 0.000 0.924 127 T HN 0.486 nan 8.240 nan 0.000 0.456 128 F N 2.146 122.114 119.950 0.030 0.000 2.399 128 F HA 0.417 4.946 4.527 0.002 0.000 0.342 128 F C 0.416 176.278 175.800 0.102 0.000 1.106 128 F CA -0.547 57.503 58.000 0.083 0.000 1.196 128 F CB 0.935 39.937 39.000 0.004 0.000 1.163 128 F HN 0.163 nan 8.300 nan 0.000 0.547 129 V N 2.989 123.106 119.914 0.338 0.000 2.350 129 V HA 0.476 4.597 4.120 0.002 0.000 0.285 129 V C 0.267 176.478 176.094 0.196 0.000 1.014 129 V CA -0.833 61.601 62.300 0.223 0.000 0.831 129 V CB 1.216 33.144 31.823 0.175 0.000 1.000 129 V HN 0.887 nan 8.190 nan 0.000 0.433 130 G N 3.695 112.583 108.800 0.147 0.000 2.325 130 G HA2 0.553 4.514 3.960 0.002 0.000 0.298 130 G HA3 0.553 4.514 3.960 0.002 0.000 0.298 130 G C -0.294 174.659 174.900 0.089 0.000 1.134 130 G CA -0.392 44.773 45.100 0.109 0.000 0.876 130 G HN 0.883 nan 8.290 nan 0.000 0.452 131 V N 0.564 120.528 119.914 0.083 0.000 2.439 131 V HA 0.878 4.999 4.120 0.002 0.000 0.282 131 V C 0.246 176.368 176.094 0.046 0.000 1.039 131 V CA -0.759 61.580 62.300 0.065 0.000 0.913 131 V CB 0.852 32.713 31.823 0.064 0.000 0.983 131 V HN 1.149 nan 8.190 nan 0.000 0.460 132 A N 4.761 127.603 122.820 0.036 0.000 2.435 132 A HA 0.788 5.109 4.320 0.002 0.000 0.304 132 A C -0.052 177.520 177.584 -0.020 0.000 1.064 132 A CA -1.160 50.887 52.037 0.018 0.000 0.727 132 A CB 1.446 20.492 19.000 0.076 0.000 1.284 132 A HN 0.914 nan 8.150 nan 0.000 0.415 133 R N 1.224 121.628 120.500 -0.161 0.000 2.643 133 R HA 0.311 4.652 4.340 0.002 0.000 0.270 133 R C -2.455 173.882 176.300 0.061 0.000 1.061 133 R CA -1.312 54.674 56.100 -0.189 0.000 1.107 133 R CB -0.032 29.883 30.300 -0.642 0.000 0.999 133 R HN 0.402 nan 8.270 nan 0.000 0.460 134 P HA -0.060 nan 4.420 nan 0.000 0.261 134 P C 0.471 177.932 177.300 0.268 0.000 1.183 134 P CA 1.065 64.251 63.100 0.143 0.000 0.761 134 P CB 0.495 32.255 31.700 0.099 0.000 0.785 135 G N 1.638 110.569 108.800 0.219 0.000 2.176 135 G HA2 -0.231 3.730 3.960 0.002 0.000 0.232 135 G HA3 -0.231 3.730 3.960 0.002 0.000 0.232 135 G C -0.403 174.550 174.900 0.089 0.000 0.986 135 G CA -0.491 44.699 45.100 0.150 0.000 0.643 135 G HN 0.484 nan 8.290 nan 0.000 0.522 136 Y N -0.111 120.200 120.300 0.019 0.000 2.352 136 Y HA 0.668 5.219 4.550 0.002 0.000 0.339 136 Y C 0.391 176.299 175.900 0.013 0.000 0.992 136 Y CA -1.107 57.003 58.100 0.017 0.000 1.100 136 Y CB 1.948 40.422 38.460 0.024 0.000 1.192 136 Y HN 0.009 nan 8.280 nan 0.000 0.458 137 K N 3.870 124.332 120.400 0.103 0.000 2.339 137 K HA 0.465 4.786 4.320 0.002 0.000 0.264 137 K C -1.396 175.235 176.600 0.052 0.000 0.986 137 K CA -0.271 56.052 56.287 0.060 0.000 0.866 137 K CB 0.595 33.103 32.500 0.015 0.000 1.103 137 K HN 0.631 nan 8.250 nan 0.000 0.441 138 L N 3.760 125.013 121.223 0.049 0.000 2.417 138 L HA 0.470 4.811 4.340 0.002 0.000 0.268 138 L C 0.329 177.196 176.870 -0.005 0.000 1.158 138 L CA -0.390 54.466 54.840 0.027 0.000 0.819 138 L CB 0.970 43.047 42.059 0.030 0.000 1.112 138 L HN 0.537 nan 8.230 nan 0.000 0.458 139 R N 1.330 121.811 120.500 -0.032 0.000 2.502 139 R HA 0.536 4.877 4.340 0.002 0.000 0.298 139 R C -1.205 175.036 176.300 -0.098 0.000 1.018 139 R CA -0.222 55.844 56.100 -0.058 0.000 0.899 139 R CB 1.888 32.152 30.300 -0.059 0.000 1.181 139 R HN 0.722 nan 8.270 nan 0.000 0.444 140 T N 2.854 117.341 114.554 -0.112 0.000 2.942 140 T HA 0.357 4.709 4.350 0.002 0.000 0.327 140 T C -2.006 172.567 174.700 -0.213 0.000 1.360 140 T CA -1.194 60.793 62.100 -0.187 0.000 1.055 140 T CB 1.559 70.335 68.868 -0.154 0.000 1.261 140 T HN 0.524 nan 8.240 nan 0.000 0.485 141 P HA 0.074 nan 4.420 nan 0.000 0.226 141 P C 0.015 177.178 177.300 -0.227 0.000 1.153 141 P CA 0.514 63.417 63.100 -0.328 0.000 0.777 141 P CB 0.004 31.425 31.700 -0.464 0.000 0.794 142 Y N 1.101 121.362 120.300 -0.064 0.000 2.307 142 Y HA 0.336 4.887 4.550 0.002 0.000 0.324 142 Y C -1.643 174.248 175.900 -0.017 0.000 1.238 142 Y CA -3.185 54.889 58.100 -0.045 0.000 1.280 142 Y CB -0.267 38.147 38.460 -0.077 0.000 1.248 142 Y HN -0.150 nan 8.280 nan 0.000 0.508 143 P HA 0.207 nan 4.420 nan 0.000 0.271 143 P C -0.892 176.495 177.300 0.146 0.000 1.220 143 P CA 0.269 63.442 63.100 0.121 0.000 0.768 143 P CB 0.795 32.552 31.700 0.095 0.000 0.848 144 I N 1.197 121.837 120.570 0.116 0.000 2.918 144 I HA 0.319 4.490 4.170 0.002 0.000 0.301 144 I C -1.054 175.128 176.117 0.108 0.000 1.312 144 I CA -0.527 60.856 61.300 0.138 0.000 1.007 144 I CB 2.411 40.478 38.000 0.113 0.000 1.281 144 I HN 0.133 nan 8.210 nan 0.000 0.440 145 T N 3.601 118.231 114.554 0.128 0.000 2.829 145 T HA 0.435 4.787 4.350 0.002 0.000 0.282 145 T C -0.509 174.250 174.700 0.097 0.000 0.990 145 T CA -0.248 61.915 62.100 0.106 0.000 1.028 145 T CB 1.348 70.292 68.868 0.126 0.000 0.951 145 T HN 0.541 nan 8.240 nan 0.000 0.460 146 T N 2.702 117.300 114.554 0.073 0.000 2.824 146 T HA 0.573 4.924 4.350 0.002 0.000 0.280 146 T C -0.451 174.285 174.700 0.060 0.000 0.995 146 T CA -0.517 61.623 62.100 0.067 0.000 1.009 146 T CB 1.101 70.004 68.868 0.057 0.000 0.955 146 T HN 0.309 nan 8.240 nan 0.000 0.452 147 V N 3.403 123.354 119.914 0.062 0.000 2.487 147 V HA 0.321 4.443 4.120 0.002 0.000 0.298 147 V C 0.077 176.203 176.094 0.053 0.000 1.028 147 V CA -0.956 61.376 62.300 0.054 0.000 0.860 147 V CB 1.803 33.658 31.823 0.054 0.000 0.991 147 V HN 0.853 nan 8.190 nan 0.000 0.427 148 E N 5.172 125.401 120.200 0.049 0.000 2.257 148 E HA 0.483 4.834 4.350 0.002 0.000 0.278 148 E C -0.950 175.676 176.600 0.045 0.000 1.049 148 E CA -0.007 56.422 56.400 0.048 0.000 0.876 148 E CB 1.113 30.843 29.700 0.049 0.000 1.035 148 E HN 0.495 nan 8.360 nan 0.000 0.419 149 I N 4.750 125.342 120.570 0.037 0.000 2.534 149 I HA 0.262 4.434 4.170 0.002 0.000 0.288 149 I C -2.410 173.723 176.117 0.026 0.000 1.077 149 I CA -2.724 58.598 61.300 0.038 0.000 1.051 149 I CB 1.968 39.996 38.000 0.047 0.000 1.234 149 I HN 0.214 nan 8.210 nan 0.000 0.425 150 P HA 0.050 nan 4.420 nan 0.000 0.265 150 P C -0.371 176.965 177.300 0.060 0.000 1.193 150 P CA -0.091 63.034 63.100 0.042 0.000 0.765 150 P CB 0.578 32.312 31.700 0.056 0.000 0.823 151 E N 1.757 121.979 120.200 0.036 0.000 2.415 151 E HA 0.056 4.407 4.350 0.002 0.000 0.262 151 E C -0.424 176.286 176.600 0.183 0.000 1.038 151 E CA 0.449 56.887 56.400 0.062 0.000 0.921 151 E CB -0.011 29.683 29.700 -0.010 0.000 0.950 151 E HN 0.494 nan 8.360 nan 0.000 0.438 152 F N 3.011 122.960 119.950 -0.001 0.000 2.789 152 F HA 0.290 4.818 4.527 0.002 0.000 0.320 152 F C 1.216 177.010 175.800 -0.009 0.000 1.079 152 F CA 0.578 58.584 58.000 0.010 0.000 1.205 152 F CB 0.499 39.523 39.000 0.039 0.000 1.046 152 F HN 0.674 nan 8.300 nan 0.000 0.586 153 A N 0.612 123.387 122.820 -0.074 0.000 2.979 153 A HA -0.241 4.080 4.320 0.002 0.000 0.260 153 A C 0.102 177.520 177.584 -0.277 0.000 1.282 153 A CA 0.822 52.757 52.037 -0.169 0.000 0.971 153 A CB -2.573 16.326 19.000 -0.169 0.000 1.124 153 A HN 0.414 nan 8.150 nan 0.000 0.826 154 V N 1.410 121.124 119.914 -0.333 0.000 2.439 154 V HA 0.730 4.851 4.120 0.002 0.000 0.282 154 V C 0.359 176.202 176.094 -0.417 0.000 1.039 154 V CA 0.597 62.665 62.300 -0.386 0.000 0.913 154 V CB 1.630 33.228 31.823 -0.374 0.000 0.983 154 V HN 1.607 nan 8.190 nan 0.000 0.460 155 S N 3.605 119.071 115.700 -0.390 0.000 2.595 155 S HA 0.445 4.916 4.470 0.002 0.000 0.281 155 S C 0.695 175.211 174.600 -0.139 0.000 1.117 155 S CA -0.050 58.019 58.200 -0.218 0.000 0.873 155 S CB 1.762 64.924 63.200 -0.064 0.000 1.108 155 S HN 0.644 nan 8.310 nan 0.000 0.477 156 S N 1.381 117.170 115.700 0.148 0.000 2.382 156 S HA -0.117 4.354 4.470 0.002 0.000 0.228 156 S C 2.011 176.609 174.600 -0.003 0.000 1.027 156 S CA 1.645 59.946 58.200 0.169 0.000 0.991 156 S CB -0.611 62.731 63.200 0.237 0.000 0.823 156 S HN 0.813 nan 8.310 nan 0.000 0.469 157 S N 1.252 116.949 115.700 -0.004 0.000 2.368 157 S HA -0.095 4.376 4.470 0.002 0.000 0.225 157 S C 1.863 176.427 174.600 -0.060 0.000 1.030 157 S CA 1.112 59.292 58.200 -0.032 0.000 0.999 157 S CB -0.456 62.736 63.200 -0.013 0.000 0.844 157 S HN 0.377 nan 8.310 nan 0.000 0.459 158 L N 1.851 123.027 121.223 -0.079 0.000 2.012 158 L HA -0.005 4.336 4.340 0.002 0.000 0.210 158 L C 2.136 178.934 176.870 -0.120 0.000 1.073 158 L CA 1.867 56.646 54.840 -0.103 0.000 0.748 158 L CB -0.802 41.176 42.059 -0.135 0.000 0.891 158 L HN 0.418 nan 8.230 nan 0.000 0.431 159 L N -0.893 120.253 121.223 -0.128 0.000 2.046 159 L HA -0.193 4.149 4.340 0.002 0.000 0.208 159 L C 2.782 179.596 176.870 -0.094 0.000 1.077 159 L CA 1.413 56.170 54.840 -0.139 0.000 0.747 159 L CB -0.691 41.346 42.059 -0.036 0.000 0.896 159 L HN 0.249 nan 8.230 nan 0.000 0.432 160 R N -0.045 120.375 120.500 -0.134 0.000 2.105 160 R HA -0.203 4.138 4.340 0.002 0.000 0.239 160 R C 2.258 178.571 176.300 0.021 0.000 1.135 160 R CA 1.424 57.430 56.100 -0.155 0.000 0.967 160 R CB -0.213 29.923 30.300 -0.273 0.000 0.861 160 R HN 0.232 nan 8.270 nan 0.000 0.442 161 E N 0.732 120.918 120.200 -0.023 0.000 2.106 161 E HA -0.105 4.246 4.350 0.002 0.000 0.192 161 E C 1.861 178.450 176.600 -0.018 0.000 0.984 161 E CA 1.225 57.622 56.400 -0.005 0.000 0.806 161 E CB 0.103 29.788 29.700 -0.025 0.000 0.750 161 E HN 0.167 nan 8.360 nan 0.000 0.458 162 R N -1.055 119.390 120.500 -0.091 0.000 2.081 162 R HA -0.131 4.210 4.340 0.002 0.000 0.235 162 R C 2.280 178.508 176.300 -0.120 0.000 1.131 162 R CA 1.595 57.602 56.100 -0.156 0.000 0.960 162 R CB -0.467 29.659 30.300 -0.290 0.000 0.856 162 R HN 0.346 nan 8.270 nan 0.000 0.436 163 Y N 0.738 121.051 120.300 0.022 0.000 2.224 163 Y HA -0.213 4.338 4.550 0.002 0.000 0.289 163 Y C 2.547 178.486 175.900 0.065 0.000 1.146 163 Y CA 1.137 59.275 58.100 0.064 0.000 1.182 163 Y CB -0.029 38.516 38.460 0.143 0.000 0.983 163 Y HN 0.013 nan 8.280 nan 0.000 0.524 164 K N 0.918 121.440 120.400 0.203 0.000 2.147 164 K HA -0.189 4.132 4.320 0.002 0.000 0.205 164 K C 1.000 177.649 176.600 0.081 0.000 1.049 164 K CA 1.616 57.983 56.287 0.133 0.000 0.936 164 K CB -0.048 32.513 32.500 0.103 0.000 0.722 164 K HN 0.390 nan 8.250 nan 0.000 0.446 165 E N 0.406 120.639 120.200 0.056 0.000 2.465 165 E HA 0.017 4.368 4.350 0.002 0.000 0.191 165 E C -0.615 176.004 176.600 0.031 0.000 1.053 165 E CA -0.010 56.408 56.400 0.029 0.000 0.869 165 E CB 0.332 30.034 29.700 0.003 0.000 0.977 165 E HN 0.175 nan 8.360 nan 0.000 0.483 166 K N 0.919 121.356 120.400 0.062 0.000 3.117 166 K HA -0.201 4.120 4.320 0.002 0.000 0.269 166 K C -0.584 176.037 176.600 0.035 0.000 1.098 166 K CA 0.696 57.025 56.287 0.069 0.000 0.785 166 K CB -1.339 31.191 32.500 0.049 0.000 1.242 166 K HN 0.113 nan 8.250 nan 0.000 0.491 167 K N 0.688 121.083 120.400 -0.009 0.000 2.098 167 K HA 0.257 4.578 4.320 0.002 0.000 0.258 167 K C 0.465 176.999 176.600 -0.109 0.000 0.973 167 K CA -0.511 55.742 56.287 -0.056 0.000 0.898 167 K CB 1.552 34.000 32.500 -0.087 0.000 1.057 167 K HN 0.025 nan 8.250 nan 0.000 0.447 168 T N -0.244 114.260 114.554 -0.083 0.000 2.899 168 T HA 0.079 4.430 4.350 0.002 0.000 0.295 168 T C 0.205 174.785 174.700 -0.201 0.000 1.033 168 T CA -0.437 61.607 62.100 -0.093 0.000 1.084 168 T CB 0.187 69.030 68.868 -0.041 0.000 0.979 168 T HN 0.640 nan 8.240 nan 0.000 0.532 169 C N 4.676 123.840 119.300 -0.227 0.000 2.647 169 C HA 0.410 4.871 4.460 0.002 0.000 0.296 169 C C 0.785 175.721 174.990 -0.090 0.000 1.403 169 C CA -0.759 58.134 59.018 -0.208 0.000 1.781 169 C CB -1.733 25.811 27.740 -0.327 0.000 2.464 169 C HN 0.869 nan 8.230 nan 0.000 0.559 170 K N 0.637 120.966 120.400 -0.118 0.000 2.524 170 K HA -0.006 4.315 4.320 0.002 0.000 0.279 170 K C 0.119 176.620 176.600 -0.165 0.000 0.993 170 K CA 0.892 57.018 56.287 -0.268 0.000 1.030 170 K CB 0.146 32.362 32.500 -0.473 0.000 0.891 170 K HN 0.493 nan 8.250 nan 0.000 0.488 171 Y N 0.331 120.709 120.300 0.130 0.000 4.936 171 Y HA -0.269 4.282 4.550 0.002 0.000 0.266 171 Y C 0.464 176.568 175.900 0.339 0.000 0.909 171 Y CA 0.857 59.110 58.100 0.255 0.000 1.828 171 Y CB -1.902 36.662 38.460 0.173 0.000 1.283 171 Y HN 0.594 nan 8.280 nan 0.000 0.511 172 L N -0.454 120.889 121.223 0.199 0.000 2.672 172 L HA 0.366 4.707 4.340 0.002 0.000 0.236 172 L C 0.579 177.313 176.870 -0.225 0.000 1.092 172 L CA 0.459 55.379 54.840 0.134 0.000 0.887 172 L CB 0.658 42.728 42.059 0.018 0.000 1.168 172 L HN 0.202 nan 8.230 nan 0.000 0.502 173 L N -4.969 115.879 121.223 -0.624 0.000 2.671 173 L HA 0.686 5.027 4.340 0.002 0.000 0.259 173 L C -2.935 173.490 176.870 -0.743 0.000 1.021 173 L CA -2.004 52.340 54.840 -0.827 0.000 0.871 173 L CB 1.285 43.255 42.059 -0.148 0.000 1.472 173 L HN -0.331 nan 8.230 nan 0.000 0.410 174 P HA 0.103 nan 4.420 nan 0.000 0.265 174 P C 0.061 177.346 177.300 -0.025 0.000 1.193 174 P CA 0.139 63.205 63.100 -0.056 0.000 0.765 174 P CB 0.608 32.329 31.700 0.035 0.000 0.823 175 E N 2.272 122.488 120.200 0.027 0.000 2.114 175 E HA -0.274 4.077 4.350 0.002 0.000 0.199 175 E C 1.423 178.037 176.600 0.024 0.000 1.008 175 E CA 1.581 57.990 56.400 0.016 0.000 0.810 175 E CB -0.205 29.509 29.700 0.024 0.000 0.739 175 E HN 0.500 nan 8.360 nan 0.000 0.456 176 K N 0.364 120.779 120.400 0.024 0.000 2.147 176 K HA -0.116 4.206 4.320 0.002 0.000 0.205 176 K C 2.127 178.751 176.600 0.040 0.000 1.049 176 K CA 0.990 57.291 56.287 0.024 0.000 0.936 176 K CB 0.057 32.558 32.500 0.002 0.000 0.722 176 K HN -0.008 nan 8.250 nan 0.000 0.446 177 V N 1.129 121.059 119.914 0.028 0.000 2.379 177 V HA -0.251 3.870 4.120 0.002 0.000 0.245 177 V C 2.437 178.593 176.094 0.103 0.000 1.044 177 V CA 1.876 64.208 62.300 0.054 0.000 1.036 177 V CB -0.472 31.368 31.823 0.028 0.000 0.664 177 V HN 0.354 nan 8.190 nan 0.000 0.453 178 Q N 0.581 120.436 119.800 0.091 0.000 2.096 178 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 178 Q C 2.028 178.070 176.000 0.071 0.000 0.982 178 Q CA 2.565 58.443 55.803 0.126 0.000 0.850 178 Q CB -0.594 28.226 28.738 0.135 0.000 0.901 178 Q HN 0.398 nan 8.270 nan 0.000 0.422 179 V N 0.286 120.239 119.914 0.064 0.000 2.343 179 V HA -0.257 3.864 4.120 0.002 0.000 0.247 179 V C 2.085 178.199 176.094 0.033 0.000 1.051 179 V CA 2.075 64.400 62.300 0.042 0.000 1.036 179 V CB -0.889 30.959 31.823 0.042 0.000 0.654 179 V HN 0.544 nan 8.190 nan 0.000 0.451 180 Y N 0.393 120.663 120.300 -0.050 0.000 2.181 180 Y HA -0.241 4.310 4.550 0.002 0.000 0.288 180 Y C 2.247 178.083 175.900 -0.107 0.000 1.146 180 Y CA 1.781 59.840 58.100 -0.068 0.000 1.164 180 Y CB -0.198 38.226 38.460 -0.061 0.000 0.982 180 Y HN 0.175 nan 8.280 nan 0.000 0.515 181 I N 0.613 121.153 120.570 -0.050 0.000 2.142 181 I HA -0.332 3.839 4.170 0.002 0.000 0.240 181 I C 2.451 178.375 176.117 -0.321 0.000 1.078 181 I CA 2.151 63.301 61.300 -0.249 0.000 1.343 181 I CB -0.517 37.248 38.000 -0.393 0.000 1.046 181 I HN 0.400 nan 8.210 nan 0.000 0.405 182 E N 0.751 120.819 120.200 -0.221 0.000 2.152 182 E HA -0.223 4.128 4.350 0.002 0.000 0.192 182 E C 2.242 178.757 176.600 -0.143 0.000 0.983 182 E CA 0.662 56.980 56.400 -0.137 0.000 0.818 182 E CB -0.285 29.404 29.700 -0.018 0.000 0.758 182 E HN 0.354 nan 8.360 nan 0.000 0.467 183 R N 1.098 121.496 120.500 -0.170 0.000 2.073 183 R HA -0.051 4.290 4.340 0.002 0.000 0.234 183 R C 1.337 177.494 176.300 -0.239 0.000 1.134 183 R CA 1.897 57.892 56.100 -0.176 0.000 0.952 183 R CB -0.103 30.097 30.300 -0.168 0.000 0.850 183 R HN 0.166 nan 8.270 nan 0.000 0.433 184 N N -0.976 117.497 118.700 -0.380 0.000 2.398 184 N HA 0.110 4.851 4.740 0.002 0.000 0.188 184 N C 0.267 175.608 175.510 -0.282 0.000 1.122 184 N CA 0.789 53.606 53.050 -0.388 0.000 0.866 184 N CB 0.965 39.069 38.487 -0.639 0.000 0.970 184 N HN 0.356 nan 8.380 nan 0.000 0.462 185 G N 0.627 109.285 108.800 -0.236 0.000 2.249 185 G HA2 -0.293 3.668 3.960 0.002 0.000 0.273 185 G HA3 -0.293 3.668 3.960 0.002 0.000 0.273 185 G C -0.086 174.685 174.900 -0.214 0.000 1.036 185 G CA -0.024 44.971 45.100 -0.175 0.000 0.824 185 G HN 0.257 nan 8.290 nan 0.000 0.504 186 L N -1.395 119.630 121.223 -0.330 0.000 2.452 186 L HA 0.314 4.655 4.340 0.002 0.000 0.267 186 L C 1.651 178.304 176.870 -0.363 0.000 1.188 186 L CA -0.377 54.151 54.840 -0.519 0.000 0.821 186 L CB 0.156 41.724 42.059 -0.818 0.000 1.102 186 L HN 0.378 nan 8.230 nan 0.000 0.470 187 Y N -1.039 119.242 120.300 -0.032 0.000 4.753 187 Y HA -0.303 4.248 4.550 0.002 0.000 0.232 187 Y C 1.650 177.576 175.900 0.044 0.000 1.029 187 Y CA 1.004 59.120 58.100 0.027 0.000 1.996 187 Y CB -2.119 36.389 38.460 0.080 0.000 1.602 187 Y HN 0.633 nan 8.280 nan 0.000 0.621 188 E N 0.595 120.845 120.200 0.082 0.000 2.150 188 E HA -0.065 4.286 4.350 0.002 0.000 0.193 188 E C 1.234 177.874 176.600 0.067 0.000 0.985 188 E CA 0.880 57.321 56.400 0.069 0.000 0.814 188 E CB 0.195 29.900 29.700 0.009 0.000 0.752 188 E HN 0.566 nan 8.360 nan 0.000 0.466 189 S N 0.000 115.735 115.700 0.058 0.000 2.498 189 S HA 0.000 4.471 4.470 0.002 0.000 0.327 189 S CA 0.000 58.231 58.200 0.051 0.000 1.107 189 S CB 0.000 63.215 63.200 0.025 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517