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 2i2t_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.150 52.037 0.188 0.000 0.836 1 A CB 0.000 19.147 19.000 0.244 0.000 0.831 2 K N -0.030 120.411 120.400 0.069 0.000 1.969 2 K HA -0.113 4.207 4.320 -0.000 0.000 0.223 2 K C 1.660 178.262 176.600 0.004 0.000 1.048 2 K CA 1.763 58.064 56.287 0.024 0.000 0.983 2 K CB -0.308 32.209 32.500 0.027 0.000 0.738 2 K HN 0.295 nan 8.250 nan 0.000 0.446 3 L N 1.522 122.752 121.223 0.012 0.000 2.127 3 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 3 L C 2.543 179.328 176.870 -0.142 0.000 1.089 3 L CA 1.959 56.789 54.840 -0.017 0.000 0.757 3 L CB -1.081 40.945 42.059 -0.053 0.000 0.899 3 L HN 0.397 nan 8.230 nan 0.000 0.434 4 H N 0.549 119.326 119.070 -0.488 0.000 2.319 4 H HA -0.194 4.362 4.556 -0.000 0.000 0.297 4 H C 1.782 176.866 175.328 -0.408 0.000 1.097 4 H CA 2.283 57.738 56.048 -0.988 0.000 1.285 4 H CB -0.092 29.046 29.762 -1.039 0.000 1.368 4 H HN 0.331 nan 8.280 nan 0.000 0.495 5 D N -0.303 119.900 120.400 -0.328 0.000 2.104 5 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 5 D C 2.254 178.541 176.300 -0.022 0.000 0.994 5 D CA 1.506 55.361 54.000 -0.241 0.000 0.830 5 D CB -1.035 39.693 40.800 -0.119 0.000 0.959 5 D HN 0.577 nan 8.370 nan 0.000 0.452 6 Y N -0.195 120.057 120.300 -0.080 0.000 2.139 6 Y HA -0.427 4.123 4.550 -0.000 0.000 0.282 6 Y C 2.423 178.388 175.900 0.109 0.000 1.179 6 Y CA 1.216 59.335 58.100 0.031 0.000 1.161 6 Y CB -0.146 38.372 38.460 0.097 0.000 0.970 6 Y HN -0.006 nan 8.280 nan 0.000 0.511 7 Y N 1.508 121.864 120.300 0.093 0.000 2.006 7 Y HA -0.345 4.205 4.550 -0.000 0.000 0.266 7 Y C 2.590 178.506 175.900 0.026 0.000 1.133 7 Y CA 2.411 60.560 58.100 0.082 0.000 1.098 7 Y CB -0.730 37.760 38.460 0.049 0.000 0.969 7 Y HN -0.111 nan 8.280 nan 0.000 0.482 8 K N 0.754 121.187 120.400 0.054 0.000 2.442 8 K HA -0.150 4.170 4.320 -0.000 0.000 0.199 8 K C 0.563 177.135 176.600 -0.046 0.000 1.044 8 K CA 1.301 57.564 56.287 -0.039 0.000 0.941 8 K CB -0.508 31.976 32.500 -0.026 0.000 0.759 8 K HN 0.459 nan 8.250 nan 0.000 0.472 9 D N 0.443 120.854 120.400 0.018 0.000 2.166 9 D HA -0.020 4.620 4.640 -0.000 0.000 0.295 9 D C 1.585 177.932 176.300 0.080 0.000 1.145 9 D CA 0.242 54.283 54.000 0.068 0.000 0.901 9 D CB -0.156 40.731 40.800 0.144 0.000 0.957 9 D HN 0.057 nan 8.370 nan 0.000 0.301 10 E N 0.090 120.417 120.200 0.213 0.000 2.160 10 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 10 E C 1.017 177.641 176.600 0.041 0.000 0.991 10 E CA 0.400 56.908 56.400 0.181 0.000 0.810 10 E CB 0.068 29.991 29.700 0.372 0.000 0.742 10 E HN 0.027 nan 8.360 nan 0.000 0.466 11 V N 0.443 120.315 119.914 -0.070 0.000 3.816 11 V HA -0.147 3.973 4.120 -0.000 0.000 0.281 11 V C 1.806 177.735 176.094 -0.275 0.000 1.027 11 V CA 0.415 62.551 62.300 -0.273 0.000 1.032 11 V CB 0.905 32.507 31.823 -0.369 0.000 1.226 11 V HN 0.189 nan 8.190 nan 0.000 0.448 12 V N -1.354 118.333 119.914 -0.379 0.000 0.635 12 V HA -0.461 3.659 4.120 -0.000 0.000 0.092 12 V C 2.089 178.119 176.094 -0.108 0.000 1.463 12 V CA 2.507 64.630 62.300 -0.296 0.000 3.271 12 V CB -1.863 29.755 31.823 -0.342 0.000 0.530 12 V HN 0.959 nan 8.190 nan 0.000 0.535 13 K N -0.152 120.196 120.400 -0.087 0.000 2.077 13 K HA -0.304 4.016 4.320 -0.000 0.000 0.213 13 K C 2.052 178.631 176.600 -0.035 0.000 1.051 13 K CA 2.092 58.356 56.287 -0.039 0.000 0.929 13 K CB -0.345 32.137 32.500 -0.030 0.000 0.715 13 K HN 0.540 nan 8.250 nan 0.000 0.451 14 K N 1.520 121.888 120.400 -0.053 0.000 1.991 14 K HA -0.123 4.197 4.320 -0.000 0.000 0.212 14 K C 2.182 178.757 176.600 -0.042 0.000 1.049 14 K CA 1.468 57.725 56.287 -0.050 0.000 0.932 14 K CB -0.491 31.968 32.500 -0.070 0.000 0.717 14 K HN 0.115 nan 8.250 nan 0.000 0.441 15 L N 0.730 121.934 121.223 -0.032 0.000 2.131 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 15 L C 2.709 179.610 176.870 0.052 0.000 1.092 15 L CA 0.862 55.729 54.840 0.045 0.000 0.759 15 L CB -0.278 41.863 42.059 0.136 0.000 0.903 15 L HN 0.227 nan 8.230 nan 0.000 0.435 16 M N -0.399 119.248 119.600 0.078 0.000 2.065 16 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 16 M C 2.618 178.870 176.300 -0.080 0.000 1.071 16 M CA 2.666 58.016 55.300 0.083 0.000 1.109 16 M CB -1.426 31.207 32.600 0.056 0.000 1.313 16 M HN 0.454 nan 8.290 nan 0.000 0.408 17 T N -1.878 112.638 114.554 -0.064 0.000 2.962 17 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 17 T C 1.601 176.243 174.700 -0.097 0.000 1.088 17 T CA 1.302 63.355 62.100 -0.079 0.000 1.127 17 T CB -0.456 68.383 68.868 -0.048 0.000 0.883 17 T HN 0.421 nan 8.240 nan 0.000 0.493 18 E N 0.884 121.020 120.200 -0.107 0.000 2.147 18 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 18 E C 0.350 176.918 176.600 -0.053 0.000 1.005 18 E CA 1.059 57.406 56.400 -0.088 0.000 0.810 18 E CB -0.173 29.473 29.700 -0.089 0.000 0.736 18 E HN 0.615 nan 8.360 nan 0.000 0.460 19 F N 0.826 120.511 119.950 -0.442 0.000 2.470 19 F HA 0.243 4.770 4.527 -0.000 0.000 0.383 19 F C -0.280 175.274 175.800 -0.411 0.000 1.510 19 F CA -0.533 57.214 58.000 -0.422 0.000 1.085 19 F CB -0.760 37.950 39.000 -0.484 0.000 1.466 19 F HN -0.137 nan 8.300 nan 0.000 0.517 20 N N 2.004 120.474 118.700 -0.384 0.000 2.745 20 N HA -0.313 4.427 4.740 -0.000 0.000 0.271 20 N C -0.863 174.497 175.510 -0.249 0.000 0.960 20 N CA 0.624 53.499 53.050 -0.293 0.000 0.833 20 N CB -1.014 37.308 38.487 -0.275 0.000 0.919 20 N HN 0.324 nan 8.380 nan 0.000 0.566 21 Y N 0.584 120.831 120.300 -0.089 0.000 2.881 21 Y HA -0.104 4.446 4.550 -0.000 0.000 0.335 21 Y C 2.007 177.874 175.900 -0.055 0.000 1.263 21 Y CA -0.035 58.040 58.100 -0.042 0.000 1.572 21 Y CB 0.131 38.607 38.460 0.027 0.000 1.237 21 Y HN 0.339 nan 8.280 nan 0.000 0.568 22 N N 0.862 119.635 118.700 0.122 0.000 2.184 22 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 22 N C 0.543 176.085 175.510 0.053 0.000 1.011 22 N CA 1.501 54.581 53.050 0.049 0.000 0.867 22 N CB 0.171 38.681 38.487 0.038 0.000 0.993 22 N HN 0.447 nan 8.380 nan 0.000 0.433 23 S N -1.164 114.580 115.700 0.073 0.000 2.618 23 S HA 0.236 4.706 4.470 -0.000 0.000 0.277 23 S C 0.087 174.717 174.600 0.051 0.000 1.138 23 S CA -0.719 57.510 58.200 0.048 0.000 0.844 23 S CB 2.009 65.227 63.200 0.030 0.000 1.127 23 S HN -0.125 nan 8.310 nan 0.000 0.474 24 V N 3.602 123.541 119.914 0.042 0.000 3.593 24 V HA 0.157 4.277 4.120 -0.000 0.000 0.275 24 V C 0.822 176.938 176.094 0.037 0.000 1.237 24 V CA 1.429 63.755 62.300 0.043 0.000 1.194 24 V CB -0.777 31.069 31.823 0.039 0.000 0.949 24 V HN 0.835 nan 8.190 nan 0.000 0.467 25 M N -1.067 118.543 119.600 0.015 0.000 2.564 25 M HA 0.315 4.795 4.480 -0.000 0.000 0.254 25 M C 1.467 177.733 176.300 -0.057 0.000 1.299 25 M CA 0.867 56.171 55.300 0.006 0.000 1.143 25 M CB 0.319 32.927 32.600 0.014 0.000 1.427 25 M HN 0.119 nan 8.290 nan 0.000 0.538 26 Q N 1.676 121.412 119.800 -0.107 0.000 2.408 26 Q HA 0.112 4.452 4.340 -0.000 0.000 0.214 26 Q C -0.712 174.864 176.000 -0.706 0.000 0.957 26 Q CA 0.196 55.839 55.803 -0.266 0.000 0.965 26 Q CB -0.598 28.059 28.738 -0.134 0.000 0.991 26 Q HN 0.365 nan 8.270 nan 0.000 0.505 27 V N -0.800 118.888 119.914 -0.377 0.000 2.288 27 V HA 0.401 4.521 4.120 -0.000 0.000 0.266 27 V C -2.437 173.621 176.094 -0.060 0.000 1.048 27 V CA -2.661 59.456 62.300 -0.304 0.000 0.842 27 V CB 0.595 32.403 31.823 -0.026 0.000 1.064 27 V HN -0.041 nan 8.190 nan 0.000 0.472 28 P HA 0.000 nan 4.420 nan 0.000 0.252 28 P C -0.245 177.177 177.300 0.203 0.000 1.147 28 P CA 0.813 63.942 63.100 0.048 0.000 0.779 28 P CB 0.085 31.820 31.700 0.059 0.000 0.733 29 R N 2.356 122.943 120.500 0.144 0.000 2.368 29 R HA 0.425 4.765 4.340 -0.000 0.000 0.302 29 R C -0.476 175.831 176.300 0.012 0.000 1.002 29 R CA -1.099 55.050 56.100 0.081 0.000 0.929 29 R CB 0.623 30.946 30.300 0.039 0.000 1.073 29 R HN 0.131 nan 8.270 nan 0.000 0.464 30 V N 2.647 122.553 119.914 -0.013 0.000 2.493 30 V HA -0.019 4.101 4.120 -0.000 0.000 0.292 30 V C 0.325 176.321 176.094 -0.164 0.000 1.016 30 V CA 0.491 62.767 62.300 -0.040 0.000 1.097 30 V CB 0.368 32.207 31.823 0.026 0.000 0.947 30 V HN 0.703 nan 8.190 nan 0.000 0.479 31 E N 7.344 127.442 120.200 -0.169 0.000 2.256 31 E HA 0.350 4.700 4.350 -0.000 0.000 0.243 31 E C -0.218 176.247 176.600 -0.226 0.000 0.925 31 E CA -0.736 55.545 56.400 -0.199 0.000 0.748 31 E CB 0.311 29.942 29.700 -0.115 0.000 1.206 31 E HN 0.627 nan 8.360 nan 0.000 0.428 32 K N 3.136 123.339 120.400 -0.328 0.000 7.323 32 K HA -0.206 4.114 4.320 -0.000 0.000 0.689 32 K C -1.280 175.186 176.600 -0.223 0.000 2.565 32 K CA 0.452 56.566 56.287 -0.288 0.000 1.883 32 K CB -0.603 31.768 32.500 -0.216 0.000 1.982 32 K HN 0.451 nan 8.250 nan 0.000 0.295 33 I N 3.990 124.432 120.570 -0.214 0.000 2.886 33 I HA 0.179 4.349 4.170 -0.000 0.000 0.299 33 I C 1.722 177.754 176.117 -0.143 0.000 1.044 33 I CA 0.205 61.429 61.300 -0.126 0.000 1.310 33 I CB 1.509 39.502 38.000 -0.011 0.000 1.441 33 I HN 0.831 nan 8.210 nan 0.000 0.578 34 T N 1.851 116.343 114.554 -0.104 0.000 3.098 34 T HA 0.455 4.805 4.350 -0.000 0.000 0.246 34 T C 0.205 174.831 174.700 -0.124 0.000 0.983 34 T CA -0.272 61.761 62.100 -0.111 0.000 1.094 34 T CB -0.151 68.674 68.868 -0.072 0.000 1.035 34 T HN 0.343 nan 8.240 nan 0.000 0.456 35 L N 1.129 122.297 121.223 -0.091 0.000 0.588 35 L HA -0.265 4.075 4.340 -0.000 0.000 0.356 35 L C 0.689 177.519 176.870 -0.067 0.000 0.994 35 L CA 0.529 55.318 54.840 -0.085 0.000 1.223 35 L CB -0.782 41.174 42.059 -0.173 0.000 0.021 35 L HN 0.498 nan 8.230 nan 0.000 0.092 36 N N -0.225 118.447 118.700 -0.048 0.000 2.473 36 N HA 0.039 4.779 4.740 -0.000 0.000 0.319 36 N C 0.060 175.548 175.510 -0.036 0.000 0.632 36 N CA 0.408 53.431 53.050 -0.045 0.000 0.968 36 N CB 0.317 38.783 38.487 -0.035 0.000 2.133 36 N HN 0.690 nan 8.380 nan 0.000 1.457 37 M N 1.437 121.026 119.600 -0.018 0.000 3.948 37 M HA -0.094 4.386 4.480 -0.000 0.000 0.158 37 M C -0.548 175.737 176.300 -0.025 0.000 1.516 37 M CA 0.605 55.898 55.300 -0.011 0.000 1.066 37 M CB -1.037 31.559 32.600 -0.007 0.000 1.338 37 M HN 0.367 nan 8.290 nan 0.000 0.295 38 G N 3.950 112.734 108.800 -0.027 0.000 2.298 38 G HA2 0.351 4.311 3.960 -0.000 0.000 0.263 38 G HA3 0.351 4.311 3.960 -0.000 0.000 0.263 38 G C 0.706 175.584 174.900 -0.036 0.000 1.229 38 G CA -0.168 44.909 45.100 -0.039 0.000 0.976 38 G HN 0.695 nan 8.290 nan 0.000 0.459 39 V N 3.789 123.677 119.914 -0.045 0.000 2.220 39 V HA 0.094 4.214 4.120 -0.000 0.000 0.246 39 V C 1.957 178.038 176.094 -0.022 0.000 1.049 39 V CA 2.478 64.753 62.300 -0.041 0.000 1.003 39 V CB -1.282 30.497 31.823 -0.073 0.000 0.634 39 V HN 1.831 nan 8.190 nan 0.000 0.444 40 G N -0.374 108.417 108.800 -0.015 0.000 2.981 40 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 40 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 40 G C 0.055 174.979 174.900 0.041 0.000 1.068 40 G CA 0.122 45.220 45.100 -0.004 0.000 0.806 40 G HN 0.459 nan 8.290 nan 0.000 0.568 41 E N -0.065 120.179 120.200 0.073 0.000 4.072 41 E HA -0.418 3.932 4.350 -0.000 0.000 0.199 41 E C 2.407 179.115 176.600 0.182 0.000 1.247 41 E CA 3.969 60.433 56.400 0.106 0.000 2.229 41 E CB -1.824 27.916 29.700 0.067 0.000 1.859 41 E HN 2.720 nan 8.360 nan 0.000 0.321 42 A N 0.308 123.197 122.820 0.114 0.000 1.283 42 A HA -0.425 3.895 4.320 -0.000 0.000 0.229 42 A C 1.738 179.403 177.584 0.134 0.000 0.488 42 A CA 4.032 56.126 52.037 0.094 0.000 1.094 42 A CB -2.133 16.888 19.000 0.034 0.000 1.470 42 A HN 0.942 nan 8.150 nan 0.000 0.723 43 I N 0.314 121.039 120.570 0.257 0.000 2.191 43 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 43 I C 2.571 178.746 176.117 0.098 0.000 1.061 43 I CA 3.001 64.414 61.300 0.188 0.000 1.329 43 I CB -0.689 37.394 38.000 0.137 0.000 1.024 43 I HN 1.146 nan 8.210 nan 0.000 0.423 44 A N -0.815 122.053 122.820 0.080 0.000 1.859 44 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 44 A C 2.133 179.741 177.584 0.041 0.000 1.198 44 A CA 2.647 54.715 52.037 0.052 0.000 0.629 44 A CB -0.895 18.132 19.000 0.045 0.000 0.830 44 A HN 0.608 nan 8.150 nan 0.000 0.446 45 D N -2.749 117.674 120.400 0.039 0.000 2.766 45 D HA 0.136 4.776 4.640 -0.000 0.000 0.284 45 D C 0.039 176.353 176.300 0.022 0.000 1.050 45 D CA 0.655 54.671 54.000 0.026 0.000 0.945 45 D CB 0.194 41.005 40.800 0.019 0.000 1.272 45 D HN 0.338 nan 8.370 nan 0.000 0.482 46 K N -0.432 119.979 120.400 0.019 0.000 3.129 46 K HA -0.242 4.078 4.320 -0.000 0.000 0.273 46 K C 0.508 177.104 176.600 -0.008 0.000 1.123 46 K CA 0.757 57.044 56.287 0.000 0.000 0.800 46 K CB -0.974 31.534 32.500 0.012 0.000 1.238 46 K HN 0.199 nan 8.250 nan 0.000 0.492 47 K N -0.503 119.894 120.400 -0.005 0.000 2.606 47 K HA 0.119 4.439 4.320 -0.000 0.000 0.199 47 K C 1.711 178.307 176.600 -0.006 0.000 1.403 47 K CA 0.438 56.722 56.287 -0.005 0.000 1.011 47 K CB 0.014 32.516 32.500 0.002 0.000 1.623 47 K HN 0.165 nan 8.250 nan 0.000 0.512 48 L N 0.734 121.956 121.223 -0.002 0.000 2.187 48 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 48 L C 1.529 178.394 176.870 -0.008 0.000 1.100 48 L CA 1.061 55.901 54.840 -0.000 0.000 0.765 48 L CB -0.600 41.462 42.059 0.005 0.000 0.904 48 L HN -0.009 nan 8.230 nan 0.000 0.437 49 L N 0.179 121.390 121.223 -0.019 0.000 2.072 49 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 49 L C 2.425 179.274 176.870 -0.035 0.000 1.079 49 L CA 1.588 56.408 54.840 -0.034 0.000 0.752 49 L CB -1.798 40.227 42.059 -0.058 0.000 0.906 49 L HN 0.393 nan 8.230 nan 0.000 0.436 50 D N 0.310 120.691 120.400 -0.031 0.000 2.218 50 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 50 D C 1.768 178.056 176.300 -0.020 0.000 0.976 50 D CA 0.922 54.904 54.000 -0.029 0.000 0.853 50 D CB 0.211 40.996 40.800 -0.024 0.000 0.939 50 D HN 0.514 nan 8.370 nan 0.000 0.481 51 N N -0.058 118.634 118.700 -0.012 0.000 2.197 51 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 51 N C 1.986 177.495 175.510 -0.002 0.000 1.030 51 N CA 0.786 53.835 53.050 -0.003 0.000 0.851 51 N CB -0.087 38.402 38.487 0.005 0.000 1.003 51 N HN 0.023 nan 8.380 nan 0.000 0.430 52 A N 1.474 124.292 122.820 -0.004 0.000 1.986 52 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 52 A C 2.299 179.876 177.584 -0.013 0.000 1.171 52 A CA 1.897 53.933 52.037 -0.002 0.000 0.640 52 A CB -0.790 18.205 19.000 -0.009 0.000 0.811 52 A HN 0.391 nan 8.150 nan 0.000 0.451 53 A N -0.192 122.613 122.820 -0.025 0.000 1.841 53 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 53 A C 2.533 180.097 177.584 -0.034 0.000 1.195 53 A CA 2.006 54.021 52.037 -0.037 0.000 0.611 53 A CB -1.206 17.768 19.000 -0.043 0.000 0.835 53 A HN 1.195 nan 8.150 nan 0.000 0.443 54 A N -0.355 122.450 122.820 -0.024 0.000 2.032 54 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 54 A C 1.748 179.323 177.584 -0.016 0.000 1.165 54 A CA 1.943 53.968 52.037 -0.020 0.000 0.645 54 A CB -0.557 18.438 19.000 -0.009 0.000 0.807 54 A HN 0.531 nan 8.150 nan 0.000 0.453 55 D N -0.563 119.834 120.400 -0.005 0.000 2.162 55 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 55 D C 1.864 178.153 176.300 -0.018 0.000 0.967 55 D CA 0.523 54.530 54.000 0.011 0.000 0.840 55 D CB -0.173 40.651 40.800 0.040 0.000 0.972 55 D HN 0.289 nan 8.370 nan 0.000 0.482 56 L N 1.249 122.452 121.223 -0.032 0.000 2.083 56 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 56 L C 2.214 179.017 176.870 -0.112 0.000 1.083 56 L CA 1.266 56.066 54.840 -0.066 0.000 0.752 56 L CB -0.977 41.043 42.059 -0.065 0.000 0.899 56 L HN -0.119 nan 8.230 nan 0.000 0.433 57 A N -0.497 122.270 122.820 -0.089 0.000 1.969 57 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 57 A C 2.504 180.023 177.584 -0.109 0.000 1.169 57 A CA 1.448 53.428 52.037 -0.096 0.000 0.635 57 A CB -0.608 18.353 19.000 -0.066 0.000 0.810 57 A HN 0.498 nan 8.150 nan 0.000 0.445 58 A N 0.088 122.848 122.820 -0.099 0.000 1.903 58 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 58 A C 1.920 179.384 177.584 -0.201 0.000 1.191 58 A CA 2.038 54.009 52.037 -0.110 0.000 0.638 58 A CB -0.595 18.358 19.000 -0.079 0.000 0.823 58 A HN 0.467 nan 8.150 nan 0.000 0.451 59 I N 0.438 120.822 120.570 -0.310 0.000 2.479 59 I HA -0.062 4.108 4.170 -0.000 0.000 0.226 59 I C 1.554 177.532 176.117 -0.233 0.000 1.060 59 I CA 1.295 62.359 61.300 -0.394 0.000 1.380 59 I CB -0.873 36.804 38.000 -0.538 0.000 1.192 59 I HN 0.292 nan 8.210 nan 0.000 0.411 60 S N 1.371 116.905 115.700 -0.277 0.000 2.498 60 S HA 0.196 4.666 4.470 -0.000 0.000 0.281 60 S C 1.275 175.781 174.600 -0.157 0.000 1.265 60 S CA -0.186 57.866 58.200 -0.247 0.000 1.071 60 S CB 0.542 63.541 63.200 -0.333 0.000 0.894 60 S HN 0.527 nan 8.310 nan 0.000 0.491 61 G N 2.449 111.184 108.800 -0.108 0.000 2.450 61 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 61 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 61 G C 0.754 175.606 174.900 -0.079 0.000 1.130 61 G CA 0.257 45.311 45.100 -0.077 0.000 0.760 61 G HN 0.870 nan 8.290 nan 0.000 0.557 62 Q N 0.764 120.507 119.800 -0.095 0.000 2.349 62 Q HA 0.084 4.424 4.340 -0.000 0.000 0.287 62 Q C 0.028 175.975 176.000 -0.088 0.000 1.044 62 Q CA -0.051 55.699 55.803 -0.089 0.000 0.918 62 Q CB 0.800 29.475 28.738 -0.105 0.000 1.242 62 Q HN 0.355 nan 8.270 nan 0.000 0.405 63 K N 2.983 123.340 120.400 -0.071 0.000 2.412 63 K HA 0.150 4.470 4.320 -0.000 0.000 0.281 63 K C -2.190 174.366 176.600 -0.073 0.000 1.027 63 K CA -1.270 54.978 56.287 -0.065 0.000 0.989 63 K CB 0.153 32.622 32.500 -0.052 0.000 0.935 63 K HN 0.313 nan 8.250 nan 0.000 0.475 64 P HA -0.061 nan 4.420 nan 0.000 0.269 64 P C -1.073 176.187 177.300 -0.068 0.000 1.209 64 P CA -0.215 62.840 63.100 -0.075 0.000 0.776 64 P CB 0.427 32.086 31.700 -0.069 0.000 0.876 65 L N 4.787 125.968 121.223 -0.070 0.000 2.360 65 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 65 L C -0.138 176.693 176.870 -0.065 0.000 1.066 65 L CA -0.558 54.244 54.840 -0.064 0.000 0.929 65 L CB -0.470 41.551 42.059 -0.063 0.000 1.306 65 L HN 0.311 nan 8.230 nan 0.000 0.434 66 I N 4.375 124.905 120.570 -0.067 0.000 3.022 66 I HA -0.057 4.113 4.170 -0.000 0.000 0.290 66 I C 0.407 176.476 176.117 -0.080 0.000 1.212 66 I CA 0.392 61.645 61.300 -0.079 0.000 1.377 66 I CB 0.315 38.266 38.000 -0.083 0.000 1.417 66 I HN 0.818 nan 8.210 nan 0.000 0.540 67 T N 4.478 118.983 114.554 -0.082 0.000 2.814 67 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 67 T C -0.051 174.597 174.700 -0.087 0.000 0.956 67 T CA -0.776 61.282 62.100 -0.070 0.000 1.123 67 T CB 0.995 69.829 68.868 -0.057 0.000 0.902 67 T HN 0.533 nan 8.240 nan 0.000 0.528 68 K N 2.375 122.740 120.400 -0.059 0.000 2.098 68 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 68 K C 0.660 177.273 176.600 0.023 0.000 0.999 68 K CA -0.405 55.853 56.287 -0.047 0.000 0.924 68 K CB 0.856 33.345 32.500 -0.018 0.000 1.028 68 K HN 0.920 nan 8.250 nan 0.000 0.466 69 A N 1.615 124.509 122.820 0.125 0.000 2.364 69 A HA 0.162 4.482 4.320 -0.000 0.000 0.258 69 A C 0.731 178.379 177.584 0.106 0.000 1.131 69 A CA 0.460 52.614 52.037 0.194 0.000 0.800 69 A CB 0.303 19.528 19.000 0.375 0.000 1.086 69 A HN 0.745 nan 8.150 nan 0.000 0.508 70 R N -0.942 119.609 120.500 0.086 0.000 2.546 70 R HA 0.208 4.548 4.340 -0.000 0.000 0.110 70 R C 1.725 178.054 176.300 0.047 0.000 1.422 70 R CA 0.223 56.355 56.100 0.054 0.000 1.204 70 R CB -0.641 29.682 30.300 0.039 0.000 1.036 70 R HN 0.730 nan 8.270 nan 0.000 0.417 71 K N 1.028 121.453 120.400 0.041 0.000 2.374 71 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 71 K C 0.747 177.366 176.600 0.031 0.000 1.044 71 K CA 1.897 58.205 56.287 0.034 0.000 0.933 71 K CB -0.119 32.402 32.500 0.035 0.000 0.745 71 K HN 0.462 nan 8.250 nan 0.000 0.474 72 S N -1.983 113.740 115.700 0.037 0.000 2.025 72 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 72 S C 0.053 174.663 174.600 0.016 0.000 1.075 72 S CA 1.101 59.313 58.200 0.020 0.000 1.586 72 S CB -1.342 61.864 63.200 0.010 0.000 2.055 72 S HN 0.155 nan 8.310 nan 0.000 0.569 73 V N 2.594 122.522 119.914 0.023 0.000 2.450 73 V HA 0.428 4.548 4.120 -0.000 0.000 0.264 73 V C 0.496 176.613 176.094 0.038 0.000 0.996 73 V CA 0.969 63.278 62.300 0.014 0.000 1.138 73 V CB -0.485 31.347 31.823 0.015 0.000 1.051 73 V HN 0.872 nan 8.190 nan 0.000 0.470 74 A N 4.047 126.873 122.820 0.011 0.000 2.476 74 A HA 0.659 4.979 4.320 -0.000 0.000 0.280 74 A C 1.010 178.522 177.584 -0.120 0.000 1.081 74 A CA 0.021 52.084 52.037 0.044 0.000 0.753 74 A CB 1.387 20.508 19.000 0.203 0.000 1.248 74 A HN 0.752 nan 8.150 nan 0.000 0.424 75 G N 0.713 109.285 108.800 -0.380 0.000 2.471 75 G HA2 0.025 3.985 3.960 -0.000 0.000 0.219 75 G HA3 0.025 3.985 3.960 -0.000 0.000 0.219 75 G C 0.935 175.647 174.900 -0.312 0.000 1.125 75 G CA 1.319 46.198 45.100 -0.368 0.000 0.775 75 G HN 0.602 nan 8.290 nan 0.000 0.548 76 F N 0.564 120.488 119.950 -0.042 0.000 2.039 76 F HA 0.229 4.756 4.527 -0.000 0.000 0.294 76 F C 1.967 177.719 175.800 -0.080 0.000 1.130 76 F CA 1.599 59.572 58.000 -0.046 0.000 1.189 76 F CB -0.264 38.715 39.000 -0.036 0.000 0.983 76 F HN 0.225 nan 8.300 nan 0.000 0.471 77 K N -1.751 118.709 120.400 0.100 0.000 2.914 77 K HA 0.219 4.539 4.320 -0.000 0.000 0.306 77 K C -0.958 175.553 176.600 -0.148 0.000 2.946 77 K CA -0.006 56.235 56.287 -0.077 0.000 1.551 77 K CB -0.478 31.921 32.500 -0.168 0.000 3.258 77 K HN -0.056 nan 8.250 nan 0.000 0.397 78 I N 2.382 122.724 120.570 -0.381 0.000 7.699 78 I HA -0.279 3.891 4.170 -0.000 0.000 0.126 78 I C -0.829 175.183 176.117 -0.175 0.000 1.644 78 I CA 0.989 62.074 61.300 -0.359 0.000 2.307 78 I CB -0.268 37.681 38.000 -0.084 0.000 3.328 78 I HN 0.397 nan 8.210 nan 0.000 0.244 79 R N 4.901 125.312 120.500 -0.148 0.000 3.220 79 R HA 0.286 4.626 4.340 -0.000 0.000 0.324 79 R C 0.616 176.928 176.300 0.020 0.000 1.283 79 R CA -0.376 55.698 56.100 -0.044 0.000 1.387 79 R CB 0.869 31.149 30.300 -0.033 0.000 1.413 79 R HN 0.622 nan 8.270 nan 0.000 0.610 80 Q N -0.555 119.264 119.800 0.031 0.000 1.920 80 Q HA -0.291 4.049 4.340 -0.000 0.000 0.176 80 Q C 0.962 177.017 176.000 0.092 0.000 2.930 80 Q CA 2.296 58.131 55.803 0.052 0.000 0.210 80 Q CB -1.596 27.163 28.738 0.035 0.000 0.279 80 Q HN 0.573 nan 8.270 nan 0.000 0.368 81 G N -1.071 107.788 108.800 0.098 0.000 2.913 81 G HA2 0.255 4.215 3.960 -0.000 0.000 0.145 81 G HA3 0.255 4.215 3.960 -0.000 0.000 0.145 81 G C -0.082 174.963 174.900 0.243 0.000 1.801 81 G CA 0.700 45.871 45.100 0.119 0.000 1.033 81 G HN 1.351 nan 8.290 nan 0.000 0.495 82 Y N -1.414 118.888 120.300 0.002 0.000 2.520 82 Y HA -0.156 4.394 4.550 -0.000 0.000 0.024 82 Y C -2.878 173.020 175.900 -0.004 0.000 1.714 82 Y CA -0.522 57.578 58.100 0.001 0.000 1.409 82 Y CB -1.676 36.788 38.460 0.007 0.000 2.055 82 Y HN 0.451 nan 8.280 nan 0.000 0.256 83 P HA 0.477 nan 4.420 nan 0.000 0.275 83 P C -0.220 176.470 177.300 -1.018 0.000 1.228 83 P CA 0.182 62.905 63.100 -0.628 0.000 0.786 83 P CB 1.030 32.510 31.700 -0.368 0.000 0.927 84 I N 0.834 121.107 120.570 -0.494 0.000 2.870 84 I HA 0.443 4.613 4.170 -0.000 0.000 0.312 84 I C -0.339 175.695 176.117 -0.139 0.000 1.441 84 I CA 0.462 61.577 61.300 -0.308 0.000 0.771 84 I CB -0.087 37.836 38.000 -0.127 0.000 2.166 84 I HN 0.547 nan 8.210 nan 0.000 0.739 85 G N 0.229 108.950 108.800 -0.132 0.000 2.342 85 G HA2 0.561 4.521 3.960 -0.000 0.000 0.297 85 G HA3 0.561 4.521 3.960 -0.000 0.000 0.297 85 G C -1.403 173.449 174.900 -0.080 0.000 1.313 85 G CA 0.089 45.137 45.100 -0.087 0.000 0.830 85 G HN 0.830 nan 8.290 nan 0.000 0.506 86 C N -0.457 118.803 119.300 -0.067 0.000 2.931 86 C HA 0.500 4.960 4.460 -0.000 0.000 0.380 86 C C 0.683 175.632 174.990 -0.069 0.000 0.876 86 C CA -0.674 58.304 59.018 -0.068 0.000 1.188 86 C CB -0.472 27.229 27.740 -0.064 0.000 1.500 86 C HN 1.260 nan 8.230 nan 0.000 0.597 87 K N 1.624 121.982 120.400 -0.071 0.000 1.984 87 K HA 0.457 4.777 4.320 -0.000 0.000 0.219 87 K C 0.425 176.964 176.600 -0.102 0.000 1.033 87 K CA 1.103 57.343 56.287 -0.077 0.000 0.983 87 K CB -0.412 32.046 32.500 -0.070 0.000 0.762 87 K HN 1.229 nan 8.250 nan 0.000 0.445 88 V N 2.073 121.924 119.914 -0.105 0.000 3.906 88 V HA -0.187 3.933 4.120 -0.000 0.000 0.429 88 V C 0.029 176.028 176.094 -0.158 0.000 0.673 88 V CA 0.379 62.601 62.300 -0.130 0.000 1.832 88 V CB -2.698 29.037 31.823 -0.147 0.000 2.254 88 V HN 0.868 nan 8.190 nan 0.000 0.488 89 T N 3.162 117.632 114.554 -0.140 0.000 2.701 89 T HA 0.610 4.960 4.350 -0.000 0.000 0.303 89 T C -0.182 174.404 174.700 -0.191 0.000 1.030 89 T CA -0.660 61.347 62.100 -0.155 0.000 1.010 89 T CB 1.284 70.075 68.868 -0.128 0.000 1.007 89 T HN 0.480 nan 8.240 nan 0.000 0.532 90 L N 2.012 123.108 121.223 -0.212 0.000 2.341 90 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 90 L C 0.217 176.942 176.870 -0.242 0.000 1.005 90 L CA -0.734 53.965 54.840 -0.234 0.000 0.818 90 L CB 1.691 43.596 42.059 -0.257 0.000 1.259 90 L HN 0.832 nan 8.230 nan 0.000 0.418 91 R N 1.748 122.117 120.500 -0.218 0.000 2.460 91 R HA 0.543 4.883 4.340 -0.000 0.000 0.303 91 R C 0.825 176.964 176.300 -0.268 0.000 0.968 91 R CA -0.103 55.862 56.100 -0.226 0.000 0.889 91 R CB 0.337 30.547 30.300 -0.150 0.000 1.123 91 R HN 0.713 nan 8.270 nan 0.000 0.455 92 G N 2.550 111.127 108.800 -0.371 0.000 3.181 92 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.292 92 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.292 92 G C 1.057 175.837 174.900 -0.200 0.000 0.965 92 G CA 1.274 46.126 45.100 -0.414 0.000 0.846 92 G HN 0.736 nan 8.290 nan 0.000 1.096 93 E N 0.818 121.031 120.200 0.021 0.000 2.033 93 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 93 E C 2.874 179.531 176.600 0.094 0.000 1.011 93 E CA 1.923 58.400 56.400 0.129 0.000 0.815 93 E CB -0.264 29.486 29.700 0.083 0.000 0.755 93 E HN 0.526 nan 8.360 nan 0.000 0.451 94 R N -0.092 120.413 120.500 0.008 0.000 2.189 94 R HA 0.024 4.364 4.340 -0.000 0.000 0.223 94 R C 2.322 178.627 176.300 0.007 0.000 1.092 94 R CA 0.971 57.077 56.100 0.011 0.000 0.989 94 R CB -0.382 29.890 30.300 -0.046 0.000 0.876 94 R HN 0.269 nan 8.270 nan 0.000 0.457 95 M N -1.010 118.506 119.600 -0.140 0.000 2.229 95 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 95 M C 0.673 176.857 176.300 -0.194 0.000 1.063 95 M CA 1.574 56.701 55.300 -0.287 0.000 1.114 95 M CB 0.048 32.247 32.600 -0.669 0.000 1.387 95 M HN 0.306 nan 8.290 nan 0.000 0.420 96 W N -0.252 121.091 121.300 0.073 0.000 2.808 96 W HA 0.076 4.736 4.660 -0.000 0.000 0.266 96 W C 2.091 178.683 176.519 0.122 0.000 1.247 96 W CA 0.100 57.520 57.345 0.125 0.000 1.440 96 W CB -0.557 28.942 29.460 0.064 0.000 1.040 96 W HN 0.276 nan 8.180 nan 0.000 0.606 97 E N 0.741 121.121 120.200 0.300 0.000 2.150 97 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 97 E C 1.839 178.550 176.600 0.184 0.000 0.985 97 E CA 0.953 57.469 56.400 0.195 0.000 0.814 97 E CB -0.465 29.322 29.700 0.145 0.000 0.752 97 E HN 0.207 nan 8.360 nan 0.000 0.466 98 F N 0.158 120.157 119.950 0.081 0.000 2.293 98 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 98 F C 1.529 177.426 175.800 0.162 0.000 1.089 98 F CA 0.474 58.509 58.000 0.059 0.000 1.377 98 F CB -0.345 38.657 39.000 0.002 0.000 1.051 98 F HN -0.072 nan 8.300 nan 0.000 0.511 99 F N 1.274 121.136 119.950 -0.146 0.000 2.695 99 F HA 0.175 4.702 4.527 -0.000 0.000 0.301 99 F C 1.310 177.030 175.800 -0.132 0.000 1.182 99 F CA 0.356 58.233 58.000 -0.206 0.000 1.412 99 F CB -0.779 38.218 39.000 -0.005 0.000 1.056 99 F HN 0.162 nan 8.300 nan 0.000 0.522 100 E N -1.364 118.780 120.200 -0.094 0.000 2.702 100 E HA 0.175 4.525 4.350 -0.000 0.000 0.225 100 E C 1.768 178.298 176.600 -0.117 0.000 0.942 100 E CA 0.189 56.524 56.400 -0.109 0.000 1.210 100 E CB 0.144 29.841 29.700 -0.005 0.000 1.143 100 E HN -0.034 nan 8.360 nan 0.000 0.544 101 R N 0.180 120.579 120.500 -0.168 0.000 2.206 101 R HA 0.210 4.550 4.340 -0.000 0.000 0.198 101 R C 0.845 177.038 176.300 -0.179 0.000 0.986 101 R CA 0.367 56.385 56.100 -0.136 0.000 1.029 101 R CB 0.101 30.355 30.300 -0.077 0.000 0.966 101 R HN 0.206 nan 8.270 nan 0.000 0.487 102 L N -2.448 118.585 121.223 -0.317 0.000 2.293 102 L HA 0.458 4.798 4.340 -0.000 0.000 0.264 102 L C 1.037 177.739 176.870 -0.280 0.000 1.029 102 L CA -0.921 53.765 54.840 -0.257 0.000 0.897 102 L CB -0.487 41.397 42.059 -0.292 0.000 1.497 102 L HN 0.150 nan 8.230 nan 0.000 0.495 103 I N -1.101 119.298 120.570 -0.285 0.000 6.045 103 I HA -0.403 3.767 4.170 -0.000 0.000 0.133 103 I C 0.054 176.008 176.117 -0.272 0.000 1.812 103 I CA 1.393 62.489 61.300 -0.340 0.000 2.105 103 I CB -0.672 37.088 38.000 -0.401 0.000 3.414 103 I HN 1.042 nan 8.210 nan 0.000 0.192 104 T N -0.673 113.746 114.554 -0.225 0.000 3.764 104 T HA 0.255 4.605 4.350 -0.000 0.000 0.300 104 T C 0.784 175.403 174.700 -0.136 0.000 0.943 104 T CA 0.455 62.455 62.100 -0.166 0.000 1.151 104 T CB 0.164 68.944 68.868 -0.146 0.000 1.116 104 T HN 0.446 nan 8.240 nan 0.000 0.483 105 I N -0.975 119.523 120.570 -0.120 0.000 3.813 105 I HA 0.871 5.041 4.170 -0.000 0.000 0.323 105 I C 0.852 176.932 176.117 -0.063 0.000 1.536 105 I CA -0.500 60.751 61.300 -0.082 0.000 1.083 105 I CB 0.548 38.520 38.000 -0.048 0.000 1.265 105 I HN 0.231 nan 8.210 nan 0.000 0.507 106 A N 0.948 123.713 122.820 -0.093 0.000 1.878 106 A HA 0.330 4.650 4.320 -0.000 0.000 0.201 106 A C 1.686 179.184 177.584 -0.144 0.000 1.831 106 A CA 0.704 52.704 52.037 -0.061 0.000 1.050 106 A CB -0.217 18.811 19.000 0.046 0.000 1.063 106 A HN 0.064 nan 8.150 nan 0.000 0.588 107 V N 1.332 121.128 119.914 -0.196 0.000 2.343 107 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 107 V C -0.582 175.272 176.094 -0.400 0.000 1.051 107 V CA 2.679 64.803 62.300 -0.294 0.000 1.036 107 V CB -1.441 30.151 31.823 -0.385 0.000 0.654 107 V HN 0.372 nan 8.190 nan 0.000 0.451 108 P HA -0.098 nan 4.420 nan 0.000 0.219 108 P C 1.230 178.408 177.300 -0.205 0.000 1.150 108 P CA 0.756 63.673 63.100 -0.305 0.000 0.814 108 P CB -0.070 31.499 31.700 -0.218 0.000 0.787 109 R N 1.578 121.982 120.500 -0.159 0.000 4.860 109 R HA 0.063 4.403 4.340 -0.000 0.000 0.191 109 R C 0.770 177.003 176.300 -0.113 0.000 1.936 109 R CA -0.488 55.546 56.100 -0.111 0.000 1.609 109 R CB -2.091 28.152 30.300 -0.095 0.000 1.392 109 R HN 0.305 nan 8.270 nan 0.000 0.844 110 I N -0.599 119.906 120.570 -0.109 0.000 2.905 110 I HA -0.014 4.156 4.170 -0.000 0.000 0.182 110 I C 0.124 176.234 176.117 -0.012 0.000 1.387 110 I CA 0.066 61.339 61.300 -0.045 0.000 0.729 110 I CB 0.448 38.459 38.000 0.018 0.000 1.777 110 I HN 0.108 nan 8.210 nan 0.000 1.051 111 R N -1.422 119.099 120.500 0.034 0.000 2.580 111 R HA 0.291 4.631 4.340 -0.000 0.000 0.285 111 R C -0.186 176.138 176.300 0.041 0.000 0.947 111 R CA 0.536 56.649 56.100 0.021 0.000 1.102 111 R CB 0.003 30.307 30.300 0.007 0.000 1.696 111 R HN 0.882 nan 8.270 nan 0.000 0.506 112 D N -1.534 118.915 120.400 0.082 0.000 1.697 112 D HA -0.016 4.624 4.640 -0.000 0.000 0.521 112 D C -0.897 175.495 176.300 0.154 0.000 1.190 112 D CA -0.275 53.773 54.000 0.081 0.000 1.081 112 D CB -0.271 40.555 40.800 0.044 0.000 2.624 112 D HN -0.060 nan 8.370 nan 0.000 0.313 113 F N 1.357 121.300 119.950 -0.013 0.000 1.934 113 F HA -0.210 4.317 4.527 -0.000 0.000 0.146 113 F C 0.264 176.065 175.800 0.002 0.000 0.987 113 F CA 1.018 59.012 58.000 -0.009 0.000 0.618 113 F CB 0.349 39.335 39.000 -0.023 0.000 0.785 113 F HN 0.162 nan 8.300 nan 0.000 0.747 114 R N 3.616 123.954 120.500 -0.269 0.000 2.596 114 R HA 0.474 4.814 4.340 -0.000 0.000 0.369 114 R C -0.188 175.960 176.300 -0.254 0.000 1.042 114 R CA 0.379 56.402 56.100 -0.128 0.000 1.120 114 R CB 0.686 30.945 30.300 -0.068 0.000 1.353 114 R HN 1.072 nan 8.270 nan 0.000 0.564 115 G N 0.977 109.340 108.800 -0.729 0.000 2.414 115 G HA2 0.013 3.973 3.960 -0.000 0.000 0.213 115 G HA3 0.013 3.973 3.960 -0.000 0.000 0.213 115 G C -1.972 172.572 174.900 -0.594 0.000 1.444 115 G CA -0.936 43.870 45.100 -0.490 0.000 1.076 115 G HN 0.087 nan 8.290 nan 0.000 0.638 116 L N 2.565 123.504 121.223 -0.473 0.000 2.418 116 L HA 0.625 4.965 4.340 -0.000 0.000 0.274 116 L C 1.266 178.247 176.870 0.185 0.000 1.135 116 L CA 0.156 54.954 54.840 -0.070 0.000 0.870 116 L CB 1.231 43.480 42.059 0.317 0.000 1.154 116 L HN 0.786 nan 8.230 nan 0.000 0.462 117 S N 4.350 120.118 115.700 0.114 0.000 2.670 117 S HA 0.121 4.591 4.470 -0.000 0.000 0.308 117 S C 1.116 175.892 174.600 0.294 0.000 1.232 117 S CA -0.002 58.280 58.200 0.138 0.000 1.126 117 S CB -0.033 63.196 63.200 0.048 0.000 0.897 117 S HN 0.843 nan 8.310 nan 0.000 0.508 118 A N 5.386 128.368 122.820 0.270 0.000 2.416 118 A HA 0.241 4.561 4.320 -0.000 0.000 0.252 118 A C 0.369 178.033 177.584 0.133 0.000 1.353 118 A CA -0.132 52.035 52.037 0.217 0.000 0.996 118 A CB -0.260 18.532 19.000 -0.347 0.000 0.961 118 A HN 0.777 nan 8.150 nan 0.000 0.523 119 K N 0.108 120.446 120.400 -0.103 0.000 2.473 119 K HA 0.414 4.734 4.320 -0.000 0.000 0.246 119 K C 0.167 176.167 176.600 -1.000 0.000 1.011 119 K CA -0.032 55.794 56.287 -0.767 0.000 0.984 119 K CB 1.040 33.369 32.500 -0.284 0.000 1.250 119 K HN 0.099 nan 8.250 nan 0.000 0.454 120 S N 2.787 117.527 115.700 -1.601 0.000 2.927 120 S HA 0.186 4.655 4.470 -0.000 0.000 0.246 120 S C -0.150 173.698 174.600 -1.253 0.000 0.907 120 S CA -0.725 56.688 58.200 -1.312 0.000 1.326 120 S CB -0.045 62.389 63.200 -1.276 0.000 1.216 120 S HN 0.430 nan 8.310 nan 0.000 0.652 121 F N 1.816 121.476 119.950 -0.483 0.000 2.586 121 F HA 0.450 4.977 4.527 -0.000 0.000 0.344 121 F C 1.213 176.973 175.800 -0.067 0.000 1.188 121 F CA 0.249 58.194 58.000 -0.091 0.000 1.359 121 F CB 0.240 39.267 39.000 0.045 0.000 1.129 121 F HN 0.044 nan 8.300 nan 0.000 0.609 122 D N -0.208 120.326 120.400 0.223 0.000 2.467 122 D HA 0.237 4.877 4.640 -0.000 0.000 0.111 122 D C 0.708 177.077 176.300 0.114 0.000 1.441 122 D CA 0.455 54.531 54.000 0.127 0.000 1.444 122 D CB 0.362 41.203 40.800 0.069 0.000 2.206 122 D HN 0.676 nan 8.370 nan 0.000 0.202 123 G N 0.391 109.252 108.800 0.102 0.000 5.473 123 G HA2 0.285 4.245 3.960 -0.000 0.000 0.206 123 G HA3 0.285 4.245 3.960 -0.000 0.000 0.206 123 G C -0.045 174.897 174.900 0.071 0.000 0.904 123 G CA -0.318 44.828 45.100 0.077 0.000 0.697 123 G HN 0.110 nan 8.290 nan 0.000 0.279 124 R N -0.234 120.321 120.500 0.092 0.000 2.486 124 R HA 0.325 4.665 4.340 -0.000 0.000 0.200 124 R C 1.277 177.637 176.300 0.100 0.000 0.729 124 R CA 0.753 56.899 56.100 0.076 0.000 0.920 124 R CB -0.645 29.687 30.300 0.053 0.000 1.234 124 R HN 1.229 nan 8.270 nan 0.000 0.628 125 G N 0.898 109.785 108.800 0.146 0.000 2.244 125 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.274 125 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.274 125 G C -0.666 174.386 174.900 0.254 0.000 1.002 125 G CA 0.698 45.904 45.100 0.177 0.000 0.740 125 G HN 0.553 nan 8.290 nan 0.000 0.516 126 N N 0.168 119.002 118.700 0.224 0.000 2.416 126 N HA 0.385 5.125 4.740 -0.000 0.000 0.271 126 N C -0.670 174.985 175.510 0.242 0.000 1.245 126 N CA 0.188 53.341 53.050 0.172 0.000 0.940 126 N CB 0.280 38.816 38.487 0.081 0.000 1.175 126 N HN 0.268 nan 8.380 nan 0.000 0.483 127 Y N 0.704 121.007 120.300 0.006 0.000 2.326 127 Y HA 0.426 4.976 4.550 -0.000 0.000 0.331 127 Y C -0.116 175.802 175.900 0.032 0.000 0.962 127 Y CA -0.834 57.277 58.100 0.018 0.000 1.167 127 Y CB 1.431 39.907 38.460 0.027 0.000 1.148 127 Y HN 0.400 nan 8.280 nan 0.000 0.463 128 S N 5.171 120.894 115.700 0.038 0.000 2.568 128 S HA 0.888 5.358 4.470 -0.000 0.000 0.302 128 S C -0.786 173.851 174.600 0.061 0.000 1.082 128 S CA -0.922 57.309 58.200 0.052 0.000 1.009 128 S CB 1.651 64.852 63.200 0.001 0.000 1.069 128 S HN 0.608 nan 8.310 nan 0.000 0.500 129 M N -0.095 119.560 119.600 0.092 0.000 2.365 129 M HA 0.732 5.212 4.480 -0.000 0.000 0.288 129 M C -0.587 175.763 176.300 0.082 0.000 1.152 129 M CA -0.797 54.560 55.300 0.095 0.000 0.948 129 M CB 1.396 34.094 32.600 0.162 0.000 1.729 129 M HN 0.613 nan 8.290 nan 0.000 0.487 130 G N 1.078 109.912 108.800 0.057 0.000 2.367 130 G HA2 0.520 4.480 3.960 -0.000 0.000 0.314 130 G HA3 0.520 4.480 3.960 -0.000 0.000 0.314 130 G C 0.574 175.506 174.900 0.052 0.000 1.130 130 G CA -0.491 44.637 45.100 0.048 0.000 0.864 130 G HN 1.248 nan 8.290 nan 0.000 0.486 131 V N -0.104 119.839 119.914 0.049 0.000 3.406 131 V HA 0.156 4.276 4.120 -0.000 0.000 0.263 131 V C 1.744 177.838 176.094 -0.001 0.000 1.172 131 V CA 0.963 63.279 62.300 0.026 0.000 1.140 131 V CB -0.824 31.007 31.823 0.014 0.000 0.784 131 V HN 0.964 nan 8.190 nan 0.000 0.467 132 R N 0.293 120.796 120.500 0.005 0.000 4.070 132 R HA -0.265 4.075 4.340 -0.000 0.000 0.439 132 R C 0.543 176.833 176.300 -0.016 0.000 0.831 132 R CA 2.125 58.223 56.100 -0.003 0.000 1.684 132 R CB -1.366 28.933 30.300 -0.001 0.000 2.331 132 R HN 0.866 nan 8.270 nan 0.000 0.477 133 E N 0.318 120.496 120.200 -0.037 0.000 2.400 133 E HA 0.058 4.408 4.350 -0.000 0.000 0.285 133 E C -1.364 175.161 176.600 -0.126 0.000 1.005 133 E CA -0.497 55.868 56.400 -0.057 0.000 0.816 133 E CB 1.367 31.036 29.700 -0.052 0.000 1.220 133 E HN 0.089 nan 8.360 nan 0.000 0.426 134 Q N 4.460 124.194 119.800 -0.109 0.000 2.256 134 Q HA 0.005 4.345 4.340 -0.000 0.000 0.281 134 Q C 1.103 176.871 176.000 -0.386 0.000 1.162 134 Q CA 0.271 55.951 55.803 -0.205 0.000 0.943 134 Q CB 0.038 28.765 28.738 -0.017 0.000 1.195 134 Q HN 0.631 nan 8.270 nan 0.000 0.403 135 I N 3.277 123.392 120.570 -0.758 0.000 3.294 135 I HA -0.187 3.983 4.170 -0.000 0.000 0.287 135 I C 0.517 176.346 176.117 -0.480 0.000 1.328 135 I CA 0.449 61.386 61.300 -0.605 0.000 1.375 135 I CB -0.130 37.474 38.000 -0.661 0.000 1.045 135 I HN 0.653 nan 8.210 nan 0.000 0.522 136 I N -0.565 119.760 120.570 -0.409 0.000 5.684 136 I HA -0.313 3.857 4.170 -0.000 0.000 0.129 136 I C 0.568 176.539 176.117 -0.242 0.000 1.816 136 I CA 0.481 61.673 61.300 -0.179 0.000 2.039 136 I CB -3.326 34.645 38.000 -0.049 0.000 3.376 136 I HN 0.540 nan 8.210 nan 0.000 0.170 137 F N 1.337 121.122 119.950 -0.275 0.000 2.602 137 F HA 0.297 4.824 4.527 -0.000 0.000 0.367 137 F C -1.002 174.497 175.800 -0.500 0.000 1.126 137 F CA -2.009 55.812 58.000 -0.298 0.000 1.321 137 F CB -0.786 38.132 39.000 -0.137 0.000 1.094 137 F HN -0.084 nan 8.300 nan 0.000 0.594 138 P HA -0.245 nan 4.420 nan 0.000 0.032 138 P C 0.163 177.339 177.300 -0.208 0.000 0.557 138 P CA 0.962 63.885 63.100 -0.294 0.000 1.022 138 P CB -0.204 31.469 31.700 -0.045 0.000 1.821 139 E N 1.179 121.150 120.200 -0.381 0.000 3.227 139 E HA 0.146 4.496 4.350 -0.000 0.000 0.455 139 E C -0.023 176.793 176.600 0.360 0.000 0.292 139 E CA 0.436 56.879 56.400 0.071 0.000 2.635 139 E CB 0.320 30.114 29.700 0.157 0.000 2.232 139 E HN 0.091 nan 8.360 nan 0.000 0.443 140 I N 1.886 122.746 120.570 0.482 0.000 2.563 140 I HA 0.090 4.260 4.170 -0.000 0.000 0.281 140 I C -1.364 174.814 176.117 0.102 0.000 1.110 140 I CA -0.237 61.209 61.300 0.244 0.000 1.073 140 I CB 1.810 39.882 38.000 0.119 0.000 1.215 140 I HN 0.336 nan 8.210 nan 0.000 0.460 141 D N 3.922 124.210 120.400 -0.187 0.000 2.686 141 D HA -0.290 4.350 4.640 -0.000 0.000 0.235 141 D C -0.372 175.786 176.300 -0.236 0.000 1.160 141 D CA 0.557 54.362 54.000 -0.325 0.000 0.645 141 D CB -1.573 39.148 40.800 -0.132 0.000 1.039 141 D HN 0.664 nan 8.370 nan 0.000 0.423 142 Y N 0.138 120.458 120.300 0.034 0.000 2.644 142 Y HA 0.220 4.770 4.550 -0.000 0.000 0.356 142 Y C 1.100 177.016 175.900 0.026 0.000 1.302 142 Y CA 0.310 58.434 58.100 0.039 0.000 1.885 142 Y CB -0.437 38.058 38.460 0.059 0.000 1.597 142 Y HN 0.162 nan 8.280 nan 0.000 0.433 143 D N -0.389 120.051 120.400 0.067 0.000 1.924 143 D HA 0.001 4.641 4.640 -0.000 0.000 0.371 143 D C 1.115 177.435 176.300 0.033 0.000 1.086 143 D CA -0.040 53.981 54.000 0.035 0.000 0.982 143 D CB -0.074 40.717 40.800 -0.014 0.000 1.872 143 D HN 0.184 nan 8.370 nan 0.000 0.543 144 K N 2.019 122.435 120.400 0.026 0.000 1.984 144 K HA 0.203 4.523 4.320 -0.000 0.000 0.209 144 K C 1.464 178.086 176.600 0.037 0.000 1.046 144 K CA 1.317 57.618 56.287 0.024 0.000 0.934 144 K CB -1.225 31.285 32.500 0.018 0.000 0.717 144 K HN 0.378 nan 8.250 nan 0.000 0.438 145 V N -1.466 118.480 119.914 0.053 0.000 0.757 145 V HA -0.353 3.767 4.120 -0.000 0.000 0.093 145 V C -0.393 175.726 176.094 0.042 0.000 0.851 145 V CA 1.338 63.674 62.300 0.061 0.000 3.053 145 V CB -1.114 30.755 31.823 0.078 0.000 0.311 145 V HN 0.481 nan 8.190 nan 0.000 0.092 146 D N -1.399 119.026 120.400 0.041 0.000 2.570 146 D HA 0.535 5.175 4.640 -0.000 0.000 0.244 146 D C -0.458 175.858 176.300 0.027 0.000 1.178 146 D CA -0.219 53.799 54.000 0.030 0.000 0.881 146 D CB 1.104 41.920 40.800 0.027 0.000 1.453 146 D HN 1.055 nan 8.370 nan 0.000 0.447 147 R N 1.808 122.321 120.500 0.021 0.000 2.494 147 R HA 0.117 4.457 4.340 -0.000 0.000 0.291 147 R C 0.659 176.969 176.300 0.016 0.000 0.953 147 R CA 0.242 56.352 56.100 0.017 0.000 1.098 147 R CB -0.790 29.519 30.300 0.015 0.000 0.911 147 R HN 0.534 nan 8.270 nan 0.000 0.407 148 V N 1.767 121.689 119.914 0.013 0.000 1.209 148 V HA -0.380 3.740 4.120 -0.000 0.000 0.105 148 V C 0.640 176.742 176.094 0.013 0.000 1.333 148 V CA 1.508 63.812 62.300 0.008 0.000 2.694 148 V CB -0.638 31.188 31.823 0.004 0.000 0.761 148 V HN 1.066 nan 8.190 nan 0.000 0.233 149 R N -0.086 120.420 120.500 0.010 0.000 4.830 149 R HA 0.368 4.708 4.340 -0.000 0.000 0.032 149 R C 0.925 177.235 176.300 0.016 0.000 0.812 149 R CA 1.662 57.773 56.100 0.019 0.000 2.328 149 R CB -1.146 29.176 30.300 0.037 0.000 0.964 149 R HN 3.043 nan 8.270 nan 0.000 0.476 150 G N 1.386 110.196 108.800 0.015 0.000 2.888 150 G HA2 0.022 3.982 3.960 -0.000 0.000 0.441 150 G HA3 0.022 3.982 3.960 -0.000 0.000 0.441 150 G C -0.513 174.411 174.900 0.040 0.000 1.461 150 G CA 0.280 45.390 45.100 0.017 0.000 0.897 150 G HN 1.086 nan 8.290 nan 0.000 0.547 151 L N -4.436 116.813 121.223 0.044 0.000 3.140 151 L HA 0.883 5.223 4.340 -0.000 0.000 0.297 151 L C -0.998 175.899 176.870 0.046 0.000 0.958 151 L CA -0.871 53.995 54.840 0.044 0.000 1.030 151 L CB 0.283 42.382 42.059 0.065 0.000 1.612 151 L HN 0.682 nan 8.230 nan 0.000 0.363 152 D N -0.362 120.060 120.400 0.037 0.000 2.350 152 D HA 0.860 5.500 4.640 -0.000 0.000 0.238 152 D C -0.987 175.348 176.300 0.058 0.000 0.989 152 D CA 0.009 54.032 54.000 0.040 0.000 0.921 152 D CB 2.315 43.123 40.800 0.013 0.000 1.297 152 D HN 0.660 nan 8.370 nan 0.000 0.490 153 I N 1.240 121.858 120.570 0.079 0.000 2.563 153 I HA 0.185 4.355 4.170 -0.000 0.000 0.281 153 I C -0.812 175.366 176.117 0.101 0.000 1.110 153 I CA -0.454 60.913 61.300 0.111 0.000 1.073 153 I CB 1.826 39.951 38.000 0.209 0.000 1.215 153 I HN 0.153 nan 8.210 nan 0.000 0.460 154 T N 5.246 119.832 114.554 0.052 0.000 2.929 154 T HA 0.454 4.804 4.350 -0.000 0.000 0.284 154 T C 0.796 175.510 174.700 0.023 0.000 1.014 154 T CA -0.230 61.896 62.100 0.042 0.000 1.051 154 T CB 2.491 71.363 68.868 0.007 0.000 1.028 154 T HN 0.271 nan 8.240 nan 0.000 0.485 155 I N 0.936 121.524 120.570 0.030 0.000 3.039 155 I HA 0.074 4.244 4.170 -0.000 0.000 0.270 155 I C 1.121 177.202 176.117 -0.059 0.000 1.150 155 I CA 0.629 61.904 61.300 -0.041 0.000 1.448 155 I CB -0.310 37.671 38.000 -0.032 0.000 1.197 155 I HN 0.873 nan 8.210 nan 0.000 0.450 156 T N 1.221 115.771 114.554 -0.006 0.000 3.580 156 T HA -0.203 4.147 4.350 -0.000 0.000 0.402 156 T C 0.451 175.133 174.700 -0.031 0.000 0.765 156 T CA 0.897 62.989 62.100 -0.013 0.000 2.064 156 T CB -2.192 66.653 68.868 -0.039 0.000 1.724 156 T HN 0.466 nan 8.240 nan 0.000 0.719 157 T N 0.831 115.381 114.554 -0.007 0.000 2.882 157 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 157 T C 1.703 176.408 174.700 0.008 0.000 1.014 157 T CA 0.192 62.287 62.100 -0.009 0.000 1.049 157 T CB 1.013 69.889 68.868 0.014 0.000 1.001 157 T HN 0.684 nan 8.240 nan 0.000 0.525 158 T N 1.458 116.016 114.554 0.007 0.000 3.400 158 T HA 0.329 4.679 4.350 -0.000 0.000 0.254 158 T C 0.750 175.460 174.700 0.016 0.000 1.153 158 T CA -0.003 62.102 62.100 0.009 0.000 1.012 158 T CB -0.783 68.089 68.868 0.006 0.000 0.994 158 T HN 0.795 nan 8.240 nan 0.000 0.555 159 A N 2.097 124.936 122.820 0.032 0.000 2.548 159 A HA 0.257 4.577 4.320 -0.000 0.000 0.247 159 A C 1.616 179.224 177.584 0.040 0.000 1.067 159 A CA 0.121 52.182 52.037 0.040 0.000 0.757 159 A CB 0.080 19.116 19.000 0.060 0.000 0.996 159 A HN 0.773 nan 8.150 nan 0.000 0.504 160 K N 1.772 122.193 120.400 0.035 0.000 2.211 160 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 160 K C 0.407 177.037 176.600 0.050 0.000 1.047 160 K CA 1.583 57.895 56.287 0.042 0.000 0.935 160 K CB -0.287 32.248 32.500 0.058 0.000 0.728 160 K HN 1.122 nan 8.250 nan 0.000 0.452 161 S N -0.343 115.393 115.700 0.060 0.000 2.597 161 S HA 0.040 4.510 4.470 -0.000 0.000 0.274 161 S C -0.387 174.265 174.600 0.087 0.000 1.132 161 S CA -0.486 57.753 58.200 0.065 0.000 0.835 161 S CB 0.941 64.166 63.200 0.041 0.000 1.092 161 S HN 0.269 nan 8.310 nan 0.000 0.457 162 D N 0.265 120.742 120.400 0.129 0.000 2.411 162 D HA -0.178 4.462 4.640 -0.000 0.000 0.226 162 D C 0.839 177.206 176.300 0.112 0.000 0.988 162 D CA 0.836 54.957 54.000 0.202 0.000 0.938 162 D CB -0.181 40.822 40.800 0.339 0.000 0.883 162 D HN 0.825 nan 8.370 nan 0.000 0.525 163 E N 0.375 120.599 120.200 0.040 0.000 2.494 163 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 163 E C 0.751 177.334 176.600 -0.027 0.000 1.074 163 E CA 0.245 56.629 56.400 -0.026 0.000 0.867 163 E CB 0.254 29.916 29.700 -0.065 0.000 0.924 163 E HN 0.382 nan 8.360 nan 0.000 0.502 164 E N -2.075 118.141 120.200 0.028 0.000 2.614 164 E HA 0.071 4.421 4.350 -0.000 0.000 0.201 164 E C 1.669 178.297 176.600 0.047 0.000 0.889 164 E CA 0.364 56.798 56.400 0.057 0.000 1.564 164 E CB 0.043 29.821 29.700 0.130 0.000 1.623 164 E HN 0.218 nan 8.360 nan 0.000 0.898 165 G N 3.029 111.858 108.800 0.048 0.000 2.553 165 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 165 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 165 G C 1.620 176.448 174.900 -0.121 0.000 1.195 165 G CA 1.945 47.040 45.100 -0.008 0.000 0.779 165 G HN 0.118 nan 8.290 nan 0.000 0.577 166 R N 1.670 122.111 120.500 -0.099 0.000 2.113 166 R HA 0.044 4.384 4.340 -0.000 0.000 0.244 166 R C 2.691 178.947 176.300 -0.075 0.000 1.142 166 R CA 1.831 57.847 56.100 -0.140 0.000 0.953 166 R CB -1.661 28.594 30.300 -0.076 0.000 0.860 166 R HN 0.372 nan 8.270 nan 0.000 0.438 167 A N 2.653 125.447 122.820 -0.043 0.000 1.852 167 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 167 A C 1.361 178.916 177.584 -0.048 0.000 1.215 167 A CA 1.393 53.413 52.037 -0.029 0.000 0.641 167 A CB -0.869 18.133 19.000 0.002 0.000 0.838 167 A HN 0.322 nan 8.150 nan 0.000 0.450 168 L N -1.319 119.886 121.223 -0.030 0.000 2.461 168 L HA 0.144 4.484 4.340 -0.000 0.000 0.259 168 L C 1.383 178.191 176.870 -0.103 0.000 1.248 168 L CA 1.137 55.946 54.840 -0.052 0.000 0.823 168 L CB 0.965 43.066 42.059 0.070 0.000 1.111 168 L HN 0.776 nan 8.230 nan 0.000 0.516 169 L N 1.280 122.451 121.223 -0.088 0.000 4.423 169 L HA -0.311 4.029 4.340 -0.000 0.000 0.380 169 L C 1.610 178.452 176.870 -0.047 0.000 0.737 169 L CA 2.132 57.025 54.840 0.089 0.000 2.597 169 L CB -1.527 40.381 42.059 -0.252 0.000 0.969 169 L HN 0.823 nan 8.230 nan 0.000 0.664 170 A N -1.118 121.632 122.820 -0.116 0.000 2.123 170 A HA 0.503 4.823 4.320 -0.000 0.000 0.214 170 A C 2.165 179.634 177.584 -0.191 0.000 1.152 170 A CA 1.452 53.504 52.037 0.024 0.000 0.728 170 A CB -0.538 18.525 19.000 0.105 0.000 0.814 170 A HN 0.931 nan 8.150 nan 0.000 0.464 171 A N -0.613 121.860 122.820 -0.578 0.000 2.131 171 A HA 0.216 4.536 4.320 -0.000 0.000 0.220 171 A C 0.350 177.508 177.584 -0.710 0.000 1.158 171 A CA 0.615 52.216 52.037 -0.726 0.000 0.665 171 A CB -0.555 17.845 19.000 -1.000 0.000 0.795 171 A HN 0.437 nan 8.150 nan 0.000 0.460 172 F N -1.165 118.777 119.950 -0.013 0.000 2.508 172 F HA 0.347 4.874 4.527 -0.000 0.000 0.325 172 F C 0.207 176.067 175.800 0.100 0.000 1.090 172 F CA -2.340 55.675 58.000 0.024 0.000 0.945 172 F CB 0.594 39.587 39.000 -0.012 0.000 1.156 172 F HN -0.049 nan 8.300 nan 0.000 0.463 173 D N 2.536 123.081 120.400 0.240 0.000 2.501 173 D HA -0.119 4.521 4.640 -0.000 0.000 0.268 173 D C -0.899 175.478 176.300 0.128 0.000 1.361 173 D CA 0.414 54.507 54.000 0.155 0.000 1.258 173 D CB -0.311 40.540 40.800 0.085 0.000 1.136 173 D HN 0.362 nan 8.370 nan 0.000 0.528 174 F N 5.236 125.200 119.950 0.023 0.000 2.421 174 F HA 0.215 4.742 4.527 -0.000 0.000 0.358 174 F C -1.181 174.548 175.800 -0.119 0.000 1.115 174 F CA -2.031 55.892 58.000 -0.128 0.000 1.160 174 F CB 0.993 39.805 39.000 -0.313 0.000 1.123 174 F HN 0.219 nan 8.300 nan 0.000 0.508 175 P HA -0.321 nan 4.420 nan 0.000 0.215 175 P C 0.838 178.330 177.300 0.320 0.000 0.896 175 P CA 1.697 64.772 63.100 -0.043 0.000 1.030 175 P CB -0.093 31.527 31.700 -0.134 0.000 0.731 176 F N -2.322 117.822 119.950 0.324 0.000 2.120 176 F HA -0.293 4.234 4.527 -0.000 0.000 0.303 176 F C 1.343 177.260 175.800 0.196 0.000 0.129 176 F CA 0.856 59.039 58.000 0.306 0.000 0.873 176 F CB -1.112 38.086 39.000 0.330 0.000 3.943 176 F HN 0.258 nan 8.300 nan 0.000 0.241 177 R N 0.761 121.489 120.500 0.379 0.000 2.825 177 R HA 0.382 4.722 4.340 -0.000 0.000 0.274 177 R C -1.532 174.837 176.300 0.114 0.000 1.026 177 R CA -0.724 55.487 56.100 0.185 0.000 0.867 177 R CB 1.356 31.709 30.300 0.088 0.000 1.268 177 R HN 0.522 nan 8.270 nan 0.000 0.491 178 K N 0.000 120.449 120.400 0.082 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.318 56.287 0.052 0.000 0.838 178 K CB 0.000 32.530 32.500 0.051 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543