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 2vp4_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADL 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.712 174.700 0.019 0.000 1.109 12 T CA 0.000 62.102 62.100 0.004 0.000 1.349 12 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 13 K N 1.197 121.610 120.400 0.022 0.000 2.154 13 K HA 0.403 4.722 4.320 -0.002 0.000 0.264 13 K C -0.278 176.380 176.600 0.096 0.000 1.008 13 K CA -0.830 55.490 56.287 0.056 0.000 0.937 13 K CB 0.742 33.286 32.500 0.073 0.000 1.002 13 K HN 0.614 nan 8.250 nan 0.000 0.469 14 Y N 1.290 121.594 120.300 0.007 0.000 2.712 14 Y HA -0.022 4.527 4.550 -0.002 0.000 0.333 14 Y C 0.940 176.872 175.900 0.054 0.000 1.225 14 Y CA 1.184 59.298 58.100 0.023 0.000 1.499 14 Y CB 0.090 38.562 38.460 0.021 0.000 1.288 14 Y HN 0.879 nan 8.280 nan 0.000 0.575 15 A N 3.137 125.575 122.820 -0.636 0.000 3.153 15 A HA -0.325 3.994 4.320 -0.002 0.000 0.265 15 A C 0.670 178.129 177.584 -0.209 0.000 1.212 15 A CA 1.016 52.772 52.037 -0.467 0.000 1.018 15 A CB -2.419 16.329 19.000 -0.419 0.000 1.130 15 A HN 0.826 nan 8.150 nan 0.000 0.873 16 E N -0.602 119.475 120.200 -0.204 0.000 2.415 16 E HA 0.366 4.715 4.350 -0.002 0.000 0.263 16 E C 1.442 177.861 176.600 -0.302 0.000 0.995 16 E CA 1.045 57.211 56.400 -0.390 0.000 0.915 16 E CB -0.027 29.522 29.700 -0.250 0.000 0.951 16 E HN 1.765 nan 8.360 nan 0.000 0.449 17 G N 3.155 111.738 108.800 -0.362 0.000 2.162 17 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 17 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 17 G C 0.717 175.548 174.900 -0.116 0.000 0.976 17 G CA 0.850 45.838 45.100 -0.187 0.000 0.655 17 G HN 0.696 nan 8.290 nan 0.000 0.533 18 T N -3.170 111.314 114.554 -0.117 0.000 3.092 18 T HA 0.503 4.852 4.350 -0.002 0.000 0.258 18 T C 0.490 175.178 174.700 -0.021 0.000 1.031 18 T CA 0.330 62.389 62.100 -0.068 0.000 0.925 18 T CB 0.618 69.428 68.868 -0.098 0.000 1.036 18 T HN 0.259 nan 8.240 nan 0.000 0.544 19 Q N 2.603 122.407 119.800 0.007 0.000 2.337 19 Q HA 0.506 4.846 4.340 -0.002 0.000 0.266 19 Q C -2.649 173.396 176.000 0.075 0.000 1.023 19 Q CA -2.235 53.604 55.803 0.060 0.000 0.829 19 Q CB 2.195 31.009 28.738 0.125 0.000 1.306 19 Q HN 0.275 nan 8.270 nan 0.000 0.449 20 P HA 0.167 nan 4.420 nan 0.000 0.274 20 P C -0.250 177.144 177.300 0.158 0.000 1.256 20 P CA -0.577 62.595 63.100 0.119 0.000 0.795 20 P CB 0.545 32.311 31.700 0.110 0.000 1.038 21 F N 0.867 120.842 119.950 0.042 0.000 2.623 21 F HA 0.010 4.536 4.527 -0.002 0.000 0.386 21 F C 0.005 175.832 175.800 0.045 0.000 1.068 21 F CA 1.344 59.370 58.000 0.044 0.000 1.265 21 F CB 0.094 39.112 39.000 0.031 0.000 1.026 21 F HN 0.127 nan 8.300 nan 0.000 0.568 22 T N 6.207 120.639 114.554 -0.203 0.000 2.879 22 T HA 0.489 4.838 4.350 -0.002 0.000 0.290 22 T C -0.907 173.741 174.700 -0.087 0.000 0.993 22 T CA -0.626 61.450 62.100 -0.041 0.000 0.975 22 T CB 1.474 70.347 68.868 0.008 0.000 0.981 22 T HN 0.343 nan 8.240 nan 0.000 0.439 23 V N 4.896 124.834 119.914 0.041 0.000 2.435 23 V HA 0.512 4.631 4.120 -0.002 0.000 0.290 23 V C -0.309 175.822 176.094 0.061 0.000 1.030 23 V CA -0.830 61.504 62.300 0.056 0.000 0.881 23 V CB 1.361 33.243 31.823 0.099 0.000 0.983 23 V HN 0.707 nan 8.190 nan 0.000 0.445 24 L N 5.538 126.811 121.223 0.083 0.000 2.296 24 L HA 0.569 4.908 4.340 -0.002 0.000 0.286 24 L C -0.761 176.178 176.870 0.115 0.000 1.023 24 L CA -0.661 54.258 54.840 0.131 0.000 0.812 24 L CB 1.691 43.882 42.059 0.220 0.000 1.223 24 L HN 0.378 nan 8.230 nan 0.000 0.421 25 I N 3.252 123.898 120.570 0.128 0.000 2.307 25 I HA 0.364 4.533 4.170 -0.002 0.000 0.289 25 I C 0.177 176.395 176.117 0.168 0.000 1.021 25 I CA -0.246 61.127 61.300 0.122 0.000 1.224 25 I CB 0.969 39.058 38.000 0.148 0.000 1.376 25 I HN 0.586 nan 8.210 nan 0.000 0.470 26 E N 3.852 124.149 120.200 0.162 0.000 2.277 26 E HA 0.866 5.215 4.350 -0.002 0.000 0.266 26 E C -0.079 176.678 176.600 0.261 0.000 0.901 26 E CA -0.657 55.892 56.400 0.249 0.000 0.782 26 E CB 3.132 32.955 29.700 0.205 0.000 1.228 26 E HN 0.793 nan 8.360 nan 0.000 0.424 27 G N 1.415 110.367 108.800 0.255 0.000 2.325 27 G HA2 0.029 3.988 3.960 -0.002 0.000 0.297 27 G HA3 0.029 3.988 3.960 -0.002 0.000 0.297 27 G C -0.742 174.061 174.900 -0.162 0.000 1.448 27 G CA -0.942 44.225 45.100 0.111 0.000 0.838 27 G HN 0.320 nan 8.290 nan 0.000 0.579 28 N N -0.744 117.812 118.700 -0.239 0.000 2.267 28 N HA 0.136 4.875 4.740 -0.002 0.000 0.226 28 N C 0.994 176.590 175.510 0.143 0.000 1.314 28 N CA -0.168 52.819 53.050 -0.106 0.000 0.887 28 N CB 0.120 38.620 38.487 0.020 0.000 1.120 28 N HN 0.459 nan 8.380 nan 0.000 0.440 29 I N 0.445 121.174 120.570 0.265 0.000 2.775 29 I HA -0.007 4.162 4.170 -0.002 0.000 0.290 29 I C 1.629 177.863 176.117 0.195 0.000 1.203 29 I CA 0.650 62.129 61.300 0.298 0.000 1.433 29 I CB -0.071 38.156 38.000 0.379 0.000 1.354 29 I HN 0.747 nan 8.210 nan 0.000 0.579 30 G N 3.949 112.848 108.800 0.165 0.000 2.168 30 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.257 30 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.257 30 G C 0.949 175.905 174.900 0.094 0.000 0.997 30 G CA 0.684 45.852 45.100 0.114 0.000 0.708 30 G HN 0.824 nan 8.290 nan 0.000 0.520 31 S N -1.009 114.750 115.700 0.099 0.000 2.489 31 S HA 0.406 4.875 4.470 -0.002 0.000 0.228 31 S C 1.943 176.586 174.600 0.072 0.000 0.995 31 S CA 1.228 59.470 58.200 0.069 0.000 0.934 31 S CB 0.269 63.503 63.200 0.056 0.000 0.771 31 S HN 2.336 nan 8.310 nan 0.000 0.522 32 G N 1.200 110.058 108.800 0.097 0.000 2.181 32 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.152 32 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.152 32 G C 0.455 175.451 174.900 0.161 0.000 1.026 32 G CA 0.103 45.273 45.100 0.117 0.000 0.699 32 G HN 0.465 nan 8.290 nan 0.000 0.497 33 K N -0.496 119.995 120.400 0.152 0.000 2.057 33 K HA -0.014 4.305 4.320 -0.002 0.000 0.206 33 K C 2.547 179.275 176.600 0.213 0.000 1.050 33 K CA 1.729 58.126 56.287 0.184 0.000 0.935 33 K CB -0.147 32.450 32.500 0.163 0.000 0.715 33 K HN 0.326 nan 8.250 nan 0.000 0.439 34 T N 0.749 115.390 114.554 0.145 0.000 2.732 34 T HA -0.108 4.241 4.350 -0.002 0.000 0.261 34 T C 1.957 176.717 174.700 0.099 0.000 1.040 34 T CA 1.674 63.836 62.100 0.103 0.000 1.145 34 T CB -0.404 68.496 68.868 0.052 0.000 0.866 34 T HN 0.222 nan 8.240 nan 0.000 0.427 35 T N 1.194 115.803 114.554 0.091 0.000 2.653 35 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 35 T C 1.612 176.363 174.700 0.085 0.000 1.035 35 T CA 1.691 63.820 62.100 0.047 0.000 1.154 35 T CB -0.600 68.311 68.868 0.073 0.000 0.862 35 T HN 0.457 nan 8.240 nan 0.000 0.441 36 Y N 1.360 121.749 120.300 0.148 0.000 2.145 36 Y HA -0.069 4.480 4.550 -0.002 0.000 0.286 36 Y C 2.087 178.221 175.900 0.389 0.000 1.145 36 Y CA 1.176 59.465 58.100 0.316 0.000 1.148 36 Y CB -0.440 38.177 38.460 0.261 0.000 0.981 36 Y HN 0.134 nan 8.280 nan 0.000 0.507 37 L N 0.101 121.542 121.223 0.364 0.000 2.141 37 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 37 L C 1.975 178.976 176.870 0.218 0.000 1.094 37 L CA 1.003 56.041 54.840 0.330 0.000 0.763 37 L CB -0.594 41.591 42.059 0.211 0.000 0.908 37 L HN 0.261 nan 8.230 nan 0.000 0.437 38 N N -0.148 118.571 118.700 0.032 0.000 2.192 38 N HA -0.218 4.521 4.740 -0.002 0.000 0.188 38 N C 1.633 177.043 175.510 -0.167 0.000 1.013 38 N CA 1.318 54.310 53.050 -0.096 0.000 0.863 38 N CB -0.456 37.917 38.487 -0.191 0.000 0.990 38 N HN 0.475 nan 8.380 nan 0.000 0.430 39 H N -1.598 117.400 119.070 -0.119 0.000 2.518 39 H HA -0.039 4.516 4.556 -0.001 0.000 0.292 39 H C 0.762 175.816 175.328 -0.456 0.000 1.068 39 H CA 0.930 56.777 56.048 -0.336 0.000 1.275 39 H CB -0.133 29.309 29.762 -0.534 0.000 1.375 39 H HN 0.238 nan 8.280 nan 0.000 0.563 40 F N -0.166 119.753 119.950 -0.050 0.000 2.727 40 F HA 0.113 4.638 4.527 -0.002 0.000 0.302 40 F C 1.735 177.462 175.800 -0.121 0.000 1.097 40 F CA 0.003 57.995 58.000 -0.013 0.000 1.330 40 F CB 0.197 39.265 39.000 0.113 0.000 1.084 40 F HN 0.098 nan 8.300 nan 0.000 0.578 41 E N 1.357 121.541 120.200 -0.028 0.000 2.097 41 E HA -0.278 4.071 4.350 -0.002 0.000 0.196 41 E C 2.111 178.636 176.600 -0.126 0.000 1.000 41 E CA 1.868 58.233 56.400 -0.059 0.000 0.804 41 E CB -0.148 29.503 29.700 -0.082 0.000 0.740 41 E HN 0.508 nan 8.360 nan 0.000 0.454 42 K N 0.020 120.228 120.400 -0.319 0.000 2.283 42 K HA -0.150 4.169 4.320 -0.002 0.000 0.202 42 K C 0.861 177.351 176.600 -0.182 0.000 1.048 42 K CA 1.294 57.389 56.287 -0.319 0.000 0.948 42 K CB -0.189 32.053 32.500 -0.430 0.000 0.742 42 K HN 0.302 nan 8.250 nan 0.000 0.458 43 Y N 0.955 121.290 120.300 0.058 0.000 2.583 43 Y HA 0.241 4.790 4.550 -0.001 0.000 0.294 43 Y C 1.784 177.728 175.900 0.073 0.000 1.170 43 Y CA -0.847 57.295 58.100 0.071 0.000 1.265 43 Y CB 0.303 38.830 38.460 0.111 0.000 1.119 43 Y HN -0.078 nan 8.280 nan 0.000 0.522 44 K N 1.354 121.840 120.400 0.144 0.000 2.113 44 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 44 K C 0.695 177.351 176.600 0.093 0.000 1.047 44 K CA 1.409 57.757 56.287 0.102 0.000 0.928 44 K CB -0.182 32.349 32.500 0.052 0.000 0.716 44 K HN 0.585 nan 8.250 nan 0.000 0.446 45 N N 0.188 118.943 118.700 0.092 0.000 2.494 45 N HA -0.071 4.668 4.740 -0.002 0.000 0.182 45 N C 0.500 176.053 175.510 0.071 0.000 1.076 45 N CA 0.646 53.738 53.050 0.070 0.000 0.908 45 N CB 0.273 38.795 38.487 0.059 0.000 0.967 45 N HN 0.181 nan 8.380 nan 0.000 0.449 46 D N -0.289 120.168 120.400 0.094 0.000 2.474 46 D HA 0.192 4.831 4.640 -0.002 0.000 0.213 46 D C -0.025 176.323 176.300 0.080 0.000 1.120 46 D CA 0.277 54.322 54.000 0.074 0.000 0.836 46 D CB 1.557 42.393 40.800 0.061 0.000 1.019 46 D HN 0.176 nan 8.370 nan 0.000 0.507 47 I N 1.103 121.737 120.570 0.107 0.000 2.466 47 I HA 0.181 4.350 4.170 -0.002 0.000 0.289 47 I C -0.161 175.999 176.117 0.073 0.000 1.026 47 I CA -0.877 60.481 61.300 0.096 0.000 1.078 47 I CB 2.817 40.899 38.000 0.137 0.000 1.249 47 I HN -0.126 nan 8.210 nan 0.000 0.429 48 C N 8.239 127.570 119.300 0.052 0.000 2.520 48 C HA 0.417 4.876 4.460 -0.002 0.000 0.369 48 C C 0.131 175.134 174.990 0.022 0.000 1.244 48 C CA -0.380 58.660 59.018 0.036 0.000 1.677 48 C CB -1.559 26.201 27.740 0.033 0.000 2.324 48 C HN 0.578 nan 8.230 nan 0.000 0.557 49 L N 7.429 128.665 121.223 0.022 0.000 2.280 49 L HA 0.493 4.832 4.340 -0.002 0.000 0.287 49 L C -0.354 176.515 176.870 -0.001 0.000 1.023 49 L CA -0.229 54.617 54.840 0.010 0.000 0.819 49 L CB 0.955 43.035 42.059 0.035 0.000 1.212 49 L HN 0.509 nan 8.230 nan 0.000 0.420 50 L N 4.069 125.283 121.223 -0.015 0.000 2.337 50 L HA 0.472 4.811 4.340 -0.002 0.000 0.269 50 L C 0.278 177.128 176.870 -0.034 0.000 1.018 50 L CA -0.281 54.541 54.840 -0.030 0.000 0.876 50 L CB 1.456 43.487 42.059 -0.046 0.000 1.236 50 L HN 0.620 nan 8.230 nan 0.000 0.436 51 T N -1.775 112.759 114.554 -0.035 0.000 2.940 51 T HA 0.408 4.757 4.350 -0.002 0.000 0.288 51 T C 0.238 174.893 174.700 -0.076 0.000 1.045 51 T CA -0.673 61.409 62.100 -0.030 0.000 1.018 51 T CB 1.832 70.698 68.868 -0.003 0.000 1.151 51 T HN 0.607 nan 8.240 nan 0.000 0.529 52 E N 1.349 121.501 120.200 -0.080 0.000 2.183 52 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 52 E C -1.490 174.941 176.600 -0.280 0.000 1.364 52 E CA 0.234 56.550 56.400 -0.141 0.000 0.700 52 E CB -0.377 29.267 29.700 -0.094 0.000 1.106 52 E HN 0.604 nan 8.360 nan 0.000 0.347 53 P HA -0.144 nan 4.420 nan 0.000 0.225 53 P C 1.293 177.776 177.300 -1.361 0.000 1.148 53 P CA 0.640 63.321 63.100 -0.698 0.000 0.779 53 P CB 0.168 31.537 31.700 -0.553 0.000 0.780 54 V N 0.888 120.110 119.914 -1.153 0.000 2.720 54 V HA -0.216 3.903 4.120 -0.002 0.000 0.256 54 V C 2.207 178.063 176.094 -0.396 0.000 1.082 54 V CA 1.831 63.616 62.300 -0.858 0.000 1.101 54 V CB -0.900 30.771 31.823 -0.253 0.000 0.693 54 V HN 0.137 nan 8.190 nan 0.000 0.479 55 E N -0.517 119.489 120.200 -0.324 0.000 2.150 55 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 55 E C 2.196 178.729 176.600 -0.112 0.000 0.985 55 E CA 1.109 57.417 56.400 -0.152 0.000 0.814 55 E CB -0.096 29.533 29.700 -0.118 0.000 0.752 55 E HN 0.614 nan 8.360 nan 0.000 0.466 56 K N 0.210 120.485 120.400 -0.209 0.000 2.031 56 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 56 K C 1.836 178.581 176.600 0.242 0.000 1.049 56 K CA 1.077 57.357 56.287 -0.012 0.000 0.939 56 K CB -0.043 32.427 32.500 -0.051 0.000 0.717 56 K HN 0.205 nan 8.250 nan 0.000 0.438 57 W N 1.284 122.691 121.300 0.179 0.000 2.525 57 W HA -0.015 4.643 4.660 -0.003 0.000 0.259 57 W C 1.415 178.034 176.519 0.166 0.000 1.253 57 W CA 0.417 57.893 57.345 0.219 0.000 1.262 57 W CB -0.550 29.035 29.460 0.209 0.000 1.122 57 W HN 0.097 nan 8.180 nan 0.000 0.607 58 R N -0.249 120.412 120.500 0.269 0.000 2.280 58 R HA -0.002 4.337 4.340 -0.002 0.000 0.195 58 R C 0.310 176.655 176.300 0.075 0.000 0.935 58 R CA 0.336 56.529 56.100 0.154 0.000 1.033 58 R CB -0.112 30.249 30.300 0.102 0.000 0.964 58 R HN -0.121 nan 8.270 nan 0.000 0.489 59 N N 0.239 118.980 118.700 0.068 0.000 2.722 59 N HA 0.055 4.794 4.740 -0.002 0.000 0.242 59 N C -1.653 173.866 175.510 0.014 0.000 1.398 59 N CA -0.210 52.854 53.050 0.023 0.000 0.755 59 N CB 1.220 39.716 38.487 0.015 0.000 1.268 59 N HN -0.235 nan 8.380 nan 0.000 0.522 60 V N 3.079 122.966 119.914 -0.045 0.000 2.284 60 V HA 0.297 4.416 4.120 -0.002 0.000 0.260 60 V C 0.303 176.344 176.094 -0.089 0.000 1.084 60 V CA -0.786 61.433 62.300 -0.135 0.000 0.894 60 V CB -0.129 31.454 31.823 -0.399 0.000 1.119 60 V HN 0.647 nan 8.190 nan 0.000 0.484 61 N N 4.338 123.016 118.700 -0.036 0.000 2.714 61 N HA -0.242 4.497 4.740 -0.002 0.000 0.252 61 N C 1.280 176.774 175.510 -0.027 0.000 1.014 61 N CA 1.256 54.292 53.050 -0.023 0.000 0.735 61 N CB -0.935 37.538 38.487 -0.023 0.000 0.924 61 N HN 1.310 nan 8.380 nan 0.000 0.540 62 G N -2.844 105.941 108.800 -0.025 0.000 2.199 62 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.254 62 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.254 62 G C 0.050 174.926 174.900 -0.040 0.000 0.982 62 G CA 0.307 45.392 45.100 -0.026 0.000 0.632 62 G HN 0.507 nan 8.290 nan 0.000 0.529 63 V N 1.270 121.150 119.914 -0.057 0.000 2.407 63 V HA 0.522 4.641 4.120 -0.002 0.000 0.278 63 V C 0.371 176.418 176.094 -0.078 0.000 1.037 63 V CA -0.977 61.272 62.300 -0.085 0.000 0.900 63 V CB 1.715 33.476 31.823 -0.103 0.000 0.983 63 V HN 0.301 nan 8.190 nan 0.000 0.459 64 N N 4.326 122.974 118.700 -0.087 0.000 2.719 64 N HA 0.270 5.009 4.740 -0.002 0.000 0.243 64 N C 0.807 176.271 175.510 -0.077 0.000 1.104 64 N CA -0.070 52.955 53.050 -0.043 0.000 0.981 64 N CB 0.704 39.170 38.487 -0.034 0.000 1.290 64 N HN 0.719 nan 8.380 nan 0.000 0.513 65 L N 1.837 123.062 121.223 0.003 0.000 2.083 65 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 65 L C 1.999 178.951 176.870 0.136 0.000 1.083 65 L CA 0.653 55.531 54.840 0.062 0.000 0.752 65 L CB -0.215 41.984 42.059 0.233 0.000 0.899 65 L HN 0.422 nan 8.230 nan 0.000 0.433 66 L N 0.284 121.646 121.223 0.231 0.000 2.012 66 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 66 L C 2.451 179.294 176.870 -0.044 0.000 1.073 66 L CA 1.897 56.777 54.840 0.067 0.000 0.748 66 L CB -0.520 41.717 42.059 0.297 0.000 0.891 66 L HN 0.244 nan 8.230 nan 0.000 0.431 67 E N -0.729 119.477 120.200 0.010 0.000 2.077 67 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 67 E C 2.258 178.790 176.600 -0.114 0.000 0.989 67 E CA 1.469 57.862 56.400 -0.011 0.000 0.800 67 E CB -0.205 29.473 29.700 -0.038 0.000 0.746 67 E HN 0.577 nan 8.360 nan 0.000 0.452 68 L N 0.657 121.716 121.223 -0.275 0.000 2.083 68 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 68 L C 2.763 179.485 176.870 -0.246 0.000 1.083 68 L CA 0.928 55.461 54.840 -0.512 0.000 0.752 68 L CB -0.413 40.887 42.059 -1.264 0.000 0.899 68 L HN 0.374 nan 8.230 nan 0.000 0.433 69 M N -0.778 118.720 119.600 -0.170 0.000 2.067 69 M HA -0.267 4.212 4.480 -0.002 0.000 0.260 69 M C 2.364 178.558 176.300 -0.177 0.000 1.069 69 M CA 2.099 57.303 55.300 -0.161 0.000 1.117 69 M CB -0.608 31.658 32.600 -0.556 0.000 1.334 69 M HN 0.171 nan 8.290 nan 0.000 0.407 70 Y N 0.495 120.697 120.300 -0.163 0.000 2.181 70 Y HA -0.222 4.326 4.550 -0.003 0.000 0.288 70 Y C 2.543 178.396 175.900 -0.079 0.000 1.146 70 Y CA 1.445 59.466 58.100 -0.131 0.000 1.164 70 Y CB -0.191 38.190 38.460 -0.132 0.000 0.982 70 Y HN 0.277 nan 8.280 nan 0.000 0.515 71 K N -0.724 119.724 120.400 0.081 0.000 2.097 71 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 71 K C 0.061 176.702 176.600 0.069 0.000 1.049 71 K CA 1.556 57.869 56.287 0.044 0.000 0.933 71 K CB 0.066 32.562 32.500 -0.006 0.000 0.717 71 K HN 0.047 nan 8.250 nan 0.000 0.442 72 D N -1.437 119.027 120.400 0.107 0.000 2.714 72 D HA 0.143 4.782 4.640 -0.002 0.000 0.264 72 D C -2.392 174.023 176.300 0.192 0.000 1.231 72 D CA -1.804 52.298 54.000 0.171 0.000 0.802 72 D CB 1.078 42.040 40.800 0.270 0.000 1.319 72 D HN -0.200 nan 8.370 nan 0.000 0.528 73 P HA -0.080 nan 4.420 nan 0.000 0.217 73 P C 1.170 178.515 177.300 0.076 0.000 1.150 73 P CA 0.912 64.055 63.100 0.071 0.000 0.832 73 P CB 0.401 32.120 31.700 0.032 0.000 0.787 74 K N -0.316 120.122 120.400 0.063 0.000 2.283 74 K HA -0.130 4.189 4.320 -0.002 0.000 0.202 74 K C 2.066 178.665 176.600 -0.002 0.000 1.048 74 K CA 1.034 57.341 56.287 0.035 0.000 0.948 74 K CB -0.064 32.453 32.500 0.028 0.000 0.742 74 K HN 0.142 nan 8.250 nan 0.000 0.458 75 K N -0.809 119.588 120.400 -0.005 0.000 2.287 75 K HA -0.024 4.295 4.320 -0.002 0.000 0.199 75 K C 1.051 177.466 176.600 -0.309 0.000 1.061 75 K CA 0.298 56.479 56.287 -0.177 0.000 0.976 75 K CB 0.226 32.608 32.500 -0.197 0.000 0.898 75 K HN 0.080 nan 8.250 nan 0.000 0.492 76 W N 0.232 121.534 121.300 0.002 0.000 3.107 76 W HA 0.339 4.998 4.660 -0.001 0.000 0.293 76 W C 1.822 178.360 176.519 0.032 0.000 1.239 76 W CA 0.173 57.523 57.345 0.010 0.000 1.653 76 W CB 0.525 29.982 29.460 -0.006 0.000 1.068 76 W HN 0.124 nan 8.180 nan 0.000 0.615 77 A N 0.487 123.416 122.820 0.182 0.000 1.933 77 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 77 A C 2.015 179.704 177.584 0.175 0.000 1.175 77 A CA 1.611 53.741 52.037 0.156 0.000 0.628 77 A CB -0.607 18.452 19.000 0.099 0.000 0.814 77 A HN 0.216 nan 8.150 nan 0.000 0.444 78 M N 0.114 119.770 119.600 0.093 0.000 2.077 78 M HA -0.059 4.420 4.480 -0.002 0.000 0.261 78 M C -0.864 175.453 176.300 0.028 0.000 1.070 78 M CA 2.003 57.330 55.300 0.045 0.000 1.125 78 M CB -1.442 31.158 32.600 0.001 0.000 1.339 78 M HN 0.230 nan 8.290 nan 0.000 0.409 79 P HA -0.163 nan 4.420 nan 0.000 0.221 79 P C 1.705 179.066 177.300 0.102 0.000 1.150 79 P CA 1.141 64.269 63.100 0.045 0.000 0.800 79 P CB -0.564 31.172 31.700 0.060 0.000 0.787 80 F N 1.827 121.813 119.950 0.059 0.000 2.046 80 F HA -0.203 4.323 4.527 -0.003 0.000 0.297 80 F C 2.313 178.035 175.800 -0.131 0.000 1.123 80 F CA 1.819 59.814 58.000 -0.008 0.000 1.199 80 F CB -0.838 38.144 39.000 -0.030 0.000 0.972 80 F HN -0.217 nan 8.300 nan 0.000 0.474 81 Q N -0.032 119.699 119.800 -0.116 0.000 2.167 81 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 81 Q C 2.558 178.371 176.000 -0.312 0.000 0.970 81 Q CA 1.463 57.109 55.803 -0.262 0.000 0.855 81 Q CB -1.036 27.703 28.738 0.001 0.000 0.911 81 Q HN 0.503 nan 8.270 nan 0.000 0.438 82 S N -0.189 115.374 115.700 -0.230 0.000 2.370 82 S HA -0.189 4.280 4.470 -0.002 0.000 0.226 82 S C 1.843 176.276 174.600 -0.278 0.000 1.033 82 S CA 0.970 58.997 58.200 -0.288 0.000 1.011 82 S CB -0.240 62.814 63.200 -0.243 0.000 0.852 82 S HN 0.462 nan 8.310 nan 0.000 0.457 83 Y N 1.613 121.693 120.300 -0.366 0.000 2.314 83 Y HA 0.027 4.578 4.550 0.001 0.000 0.293 83 Y C 2.197 177.843 175.900 -0.423 0.000 1.129 83 Y CA 1.120 59.020 58.100 -0.333 0.000 1.201 83 Y CB -0.479 37.834 38.460 -0.244 0.000 0.999 83 Y HN 0.118 nan 8.280 nan 0.000 0.541 84 V N -0.581 118.868 119.914 -0.775 0.000 2.295 84 V HA -0.333 3.786 4.120 -0.002 0.000 0.246 84 V C 2.259 178.063 176.094 -0.483 0.000 1.049 84 V CA 2.471 64.196 62.300 -0.959 0.000 1.024 84 V CB -1.082 29.934 31.823 -1.345 0.000 0.648 84 V HN 0.439 nan 8.190 nan 0.000 0.447 85 T N 0.611 114.929 114.554 -0.393 0.000 2.635 85 T HA -0.268 4.081 4.350 -0.002 0.000 0.267 85 T C 1.886 176.438 174.700 -0.246 0.000 1.040 85 T CA 2.111 64.065 62.100 -0.244 0.000 1.156 85 T CB -0.476 68.236 68.868 -0.260 0.000 0.863 85 T HN 0.292 nan 8.240 nan 0.000 0.430 86 L N 1.661 122.682 121.223 -0.336 0.000 1.990 86 L HA -0.183 4.156 4.340 -0.002 0.000 0.213 86 L C 2.778 179.487 176.870 -0.268 0.000 1.072 86 L CA 2.680 57.336 54.840 -0.308 0.000 0.755 86 L CB -1.490 40.352 42.059 -0.360 0.000 0.889 86 L HN 0.522 nan 8.230 nan 0.000 0.432 87 T N -3.809 110.530 114.554 -0.358 0.000 2.788 87 T HA -0.211 4.138 4.350 -0.002 0.000 0.268 87 T C 1.904 176.541 174.700 -0.104 0.000 1.044 87 T CA 1.526 63.495 62.100 -0.219 0.000 1.139 87 T CB -0.427 68.388 68.868 -0.088 0.000 0.867 87 T HN 0.236 nan 8.240 nan 0.000 0.454 88 M N 0.537 120.087 119.600 -0.083 0.000 2.086 88 M HA 0.109 4.588 4.480 -0.002 0.000 0.261 88 M C 2.276 178.565 176.300 -0.019 0.000 1.067 88 M CA 0.978 56.230 55.300 -0.080 0.000 1.116 88 M CB -1.426 31.168 32.600 -0.010 0.000 1.348 88 M HN 0.260 nan 8.290 nan 0.000 0.407 89 L N 0.602 121.844 121.223 0.032 0.000 2.012 89 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 89 L C 2.527 179.437 176.870 0.066 0.000 1.073 89 L CA 1.836 56.723 54.840 0.079 0.000 0.748 89 L CB -1.312 40.752 42.059 0.009 0.000 0.891 89 L HN 0.418 nan 8.230 nan 0.000 0.431 90 Q N -1.529 118.270 119.800 -0.001 0.000 2.096 90 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 90 Q C 2.302 178.304 176.000 0.004 0.000 0.982 90 Q CA 1.922 57.730 55.803 0.008 0.000 0.850 90 Q CB -0.230 28.490 28.738 -0.030 0.000 0.901 90 Q HN 0.445 nan 8.270 nan 0.000 0.422 91 S N -0.372 115.296 115.700 -0.054 0.000 2.357 91 S HA -0.108 4.361 4.470 -0.002 0.000 0.221 91 S C 1.694 176.252 174.600 -0.071 0.000 1.031 91 S CA 0.634 58.777 58.200 -0.093 0.000 0.982 91 S CB -0.231 62.862 63.200 -0.179 0.000 0.853 91 S HN 0.423 nan 8.310 nan 0.000 0.458 92 H N 1.338 120.406 119.070 -0.003 0.000 2.387 92 H HA -0.063 4.492 4.556 -0.001 0.000 0.299 92 H C 2.357 177.690 175.328 0.009 0.000 1.099 92 H CA 1.868 57.913 56.048 -0.006 0.000 1.315 92 H CB -0.570 29.167 29.762 -0.042 0.000 1.380 92 H HN 0.554 nan 8.280 nan 0.000 0.513 93 T N -2.064 112.576 114.554 0.143 0.000 3.069 93 T HA 0.474 4.823 4.350 -0.002 0.000 0.252 93 T C 0.894 175.624 174.700 0.051 0.000 1.053 93 T CA 0.126 62.279 62.100 0.088 0.000 0.964 93 T CB -0.041 68.927 68.868 0.167 0.000 1.005 93 T HN 0.335 nan 8.240 nan 0.000 0.532 94 A N 4.006 126.857 122.820 0.051 0.000 2.520 94 A HA 0.476 4.795 4.320 -0.002 0.000 0.245 94 A C -1.943 175.655 177.584 0.022 0.000 1.072 94 A CA -1.213 50.845 52.037 0.036 0.000 0.761 94 A CB -0.134 18.878 19.000 0.021 0.000 1.004 94 A HN 0.380 nan 8.150 nan 0.000 0.499 95 P HA 0.288 nan 4.420 nan 0.000 0.271 95 P C -0.227 177.083 177.300 0.016 0.000 1.218 95 P CA 0.183 63.288 63.100 0.009 0.000 0.780 95 P CB 1.221 32.928 31.700 0.011 0.000 0.901 96 T N 1.128 115.692 114.554 0.016 0.000 2.942 96 T HA 0.231 4.580 4.350 -0.002 0.000 0.327 96 T C 0.494 175.207 174.700 0.022 0.000 1.360 96 T CA -0.616 61.497 62.100 0.022 0.000 1.055 96 T CB 0.582 69.467 68.868 0.029 0.000 1.261 96 T HN 0.194 nan 8.240 nan 0.000 0.485 97 N N 1.792 120.505 118.700 0.022 0.000 2.373 97 N HA 0.121 4.860 4.740 -0.002 0.000 0.181 97 N C 0.183 175.710 175.510 0.027 0.000 1.082 97 N CA 0.269 53.332 53.050 0.022 0.000 0.885 97 N CB 0.241 38.739 38.487 0.019 0.000 0.977 97 N HN 0.554 nan 8.380 nan 0.000 0.462 98 K N 1.022 121.441 120.400 0.032 0.000 2.380 98 K HA 0.074 4.393 4.320 -0.002 0.000 0.267 98 K C 0.917 177.544 176.600 0.045 0.000 0.990 98 K CA 0.289 56.599 56.287 0.038 0.000 0.946 98 K CB 0.982 33.508 32.500 0.044 0.000 0.937 98 K HN -0.055 nan 8.250 nan 0.000 0.491 99 K N 0.849 121.275 120.400 0.043 0.000 2.426 99 K HA 0.046 4.365 4.320 -0.002 0.000 0.193 99 K C -0.229 176.416 176.600 0.074 0.000 1.028 99 K CA 0.109 56.426 56.287 0.049 0.000 1.047 99 K CB 0.143 32.659 32.500 0.026 0.000 0.821 99 K HN 0.229 nan 8.250 nan 0.000 0.513 100 L N 0.707 121.976 121.223 0.076 0.000 2.408 100 L HA 0.342 4.681 4.340 -0.002 0.000 0.268 100 L C -1.514 175.409 176.870 0.089 0.000 0.986 100 L CA -0.556 54.346 54.840 0.105 0.000 0.820 100 L CB 1.794 43.899 42.059 0.077 0.000 1.303 100 L HN -0.245 nan 8.230 nan 0.000 0.411 101 K N 5.469 125.931 120.400 0.104 0.000 2.376 101 K HA 0.669 4.988 4.320 -0.002 0.000 0.257 101 K C -1.624 174.999 176.600 0.039 0.000 0.939 101 K CA -0.518 55.806 56.287 0.061 0.000 0.809 101 K CB 1.183 33.719 32.500 0.059 0.000 1.121 101 K HN 0.680 nan 8.250 nan 0.000 0.425 102 I N 5.122 125.686 120.570 -0.010 0.000 2.418 102 I HA 0.343 4.512 4.170 -0.002 0.000 0.287 102 I C -0.556 175.543 176.117 -0.031 0.000 1.008 102 I CA -0.671 60.599 61.300 -0.051 0.000 1.104 102 I CB 1.877 39.752 38.000 -0.207 0.000 1.264 102 I HN 0.496 nan 8.210 nan 0.000 0.438 103 M N 4.959 124.558 119.600 -0.003 0.000 2.383 103 M HA 0.325 4.804 4.480 -0.002 0.000 0.325 103 M C -0.252 176.070 176.300 0.036 0.000 1.092 103 M CA -0.566 54.730 55.300 -0.006 0.000 0.961 103 M CB 2.331 34.905 32.600 -0.043 0.000 1.672 103 M HN 0.484 nan 8.290 nan 0.000 0.438 104 E N 4.436 124.657 120.200 0.036 0.000 2.299 104 E HA 0.217 4.566 4.350 -0.002 0.000 0.272 104 E C -0.361 176.300 176.600 0.101 0.000 1.043 104 E CA 0.151 56.598 56.400 0.079 0.000 0.895 104 E CB 0.577 30.313 29.700 0.061 0.000 1.011 104 E HN 0.557 nan 8.360 nan 0.000 0.432 105 R N 1.327 121.934 120.500 0.177 0.000 3.868 105 R HA -0.211 4.128 4.340 -0.002 0.000 0.476 105 R C -0.966 175.464 176.300 0.216 0.000 0.241 105 R CA 1.113 57.362 56.100 0.249 0.000 1.496 105 R CB -1.439 29.032 30.300 0.285 0.000 1.052 105 R HN 0.873 nan 8.270 nan 0.000 0.541 106 S N -1.838 114.013 115.700 0.252 0.000 2.627 106 S HA 0.334 4.803 4.470 -0.002 0.000 0.268 106 S C 0.382 175.071 174.600 0.149 0.000 1.130 106 S CA -0.399 57.974 58.200 0.288 0.000 0.819 106 S CB 1.015 64.541 63.200 0.544 0.000 1.100 106 S HN 0.711 nan 8.310 nan 0.000 0.465 107 I N 0.372 120.988 120.570 0.078 0.000 2.361 107 I HA -0.070 4.099 4.170 -0.002 0.000 0.251 107 I C 1.670 177.441 176.117 -0.578 0.000 1.133 107 I CA 1.471 62.588 61.300 -0.304 0.000 1.413 107 I CB -0.242 37.468 38.000 -0.482 0.000 1.073 107 I HN 0.693 nan 8.210 nan 0.000 0.424 108 F N 0.727 120.472 119.950 -0.341 0.000 2.134 108 F HA -0.250 4.277 4.527 -0.001 0.000 0.299 108 F C 2.897 178.053 175.800 -1.072 0.000 1.097 108 F CA 1.499 58.992 58.000 -0.845 0.000 1.264 108 F CB -0.905 37.810 39.000 -0.474 0.000 1.001 108 F HN 0.191 nan 8.300 nan 0.000 0.479 109 S N 0.189 115.652 115.700 -0.395 0.000 2.414 109 S HA 0.000 4.469 4.470 -0.002 0.000 0.227 109 S C 2.154 176.766 174.600 0.021 0.000 1.022 109 S CA 0.471 58.542 58.200 -0.215 0.000 0.958 109 S CB -0.781 62.644 63.200 0.374 0.000 0.797 109 S HN 0.260 nan 8.310 nan 0.000 0.493 110 A N 2.632 125.426 122.820 -0.044 0.000 1.883 110 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 110 A C 2.354 179.871 177.584 -0.112 0.000 1.186 110 A CA 1.613 53.639 52.037 -0.019 0.000 0.624 110 A CB -0.748 18.188 19.000 -0.107 0.000 0.822 110 A HN 0.559 nan 8.150 nan 0.000 0.444 111 R N -1.649 118.552 120.500 -0.498 0.000 2.055 111 R HA -0.093 4.247 4.340 -0.002 0.000 0.228 111 R C 2.025 178.101 176.300 -0.374 0.000 1.143 111 R CA 1.767 57.434 56.100 -0.722 0.000 0.945 111 R CB -0.415 28.988 30.300 -1.495 0.000 0.841 111 R HN 0.677 nan 8.270 nan 0.000 0.429 112 Y N -1.058 118.977 120.300 -0.442 0.000 2.457 112 Y HA -0.142 4.407 4.550 -0.001 0.000 0.292 112 Y C 2.237 177.948 175.900 -0.315 0.000 1.125 112 Y CA 0.103 57.947 58.100 -0.426 0.000 1.254 112 Y CB 0.277 38.287 38.460 -0.750 0.000 1.012 112 Y HN 0.217 nan 8.280 nan 0.000 0.555 113 C N -2.023 117.173 119.300 -0.174 0.000 2.463 113 C HA 0.115 4.574 4.460 -0.002 0.000 0.322 113 C C 2.200 177.063 174.990 -0.212 0.000 1.556 113 C CA -0.285 58.571 59.018 -0.271 0.000 2.225 113 C CB -1.049 26.351 27.740 -0.567 0.000 1.995 113 C HN 0.337 nan 8.230 nan 0.000 0.678 114 F N 1.576 121.515 119.950 -0.019 0.000 2.128 114 F HA -0.056 4.470 4.527 -0.001 0.000 0.295 114 F C 2.437 178.289 175.800 0.087 0.000 1.100 114 F CA 1.329 59.364 58.000 0.059 0.000 1.260 114 F CB -1.091 37.972 39.000 0.106 0.000 1.009 114 F HN -0.060 nan 8.300 nan 0.000 0.476 115 V N 0.215 120.288 119.914 0.266 0.000 2.255 115 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 115 V C 2.420 178.653 176.094 0.231 0.000 1.051 115 V CA 2.294 64.746 62.300 0.253 0.000 1.018 115 V CB -0.608 31.379 31.823 0.273 0.000 0.641 115 V HN 0.268 nan 8.190 nan 0.000 0.445 116 E N 1.017 121.316 120.200 0.165 0.000 2.070 116 E HA -0.273 4.076 4.350 -0.002 0.000 0.197 116 E C 1.937 178.552 176.600 0.025 0.000 1.004 116 E CA 2.151 58.606 56.400 0.090 0.000 0.805 116 E CB -0.550 29.181 29.700 0.052 0.000 0.744 116 E HN 0.605 nan 8.360 nan 0.000 0.451 117 N N -0.775 117.937 118.700 0.020 0.000 2.188 117 N HA -0.078 4.661 4.740 -0.002 0.000 0.184 117 N C 1.679 177.243 175.510 0.091 0.000 1.018 117 N CA 1.514 54.572 53.050 0.013 0.000 0.858 117 N CB -0.104 38.337 38.487 -0.077 0.000 0.989 117 N HN 0.246 nan 8.380 nan 0.000 0.426 118 M N -0.510 119.179 119.600 0.147 0.000 2.319 118 M HA -0.045 4.434 4.480 -0.002 0.000 0.265 118 M C 2.174 178.531 176.300 0.095 0.000 1.068 118 M CA 0.757 56.154 55.300 0.161 0.000 1.118 118 M CB -0.017 32.700 32.600 0.196 0.000 1.395 118 M HN 0.151 nan 8.290 nan 0.000 0.435 119 R N 0.705 121.232 120.500 0.045 0.000 2.062 119 R HA -0.096 4.243 4.340 -0.002 0.000 0.231 119 R C 2.129 178.383 176.300 -0.076 0.000 1.136 119 R CA 1.500 57.553 56.100 -0.078 0.000 0.948 119 R CB -0.049 30.034 30.300 -0.361 0.000 0.845 119 R HN 0.295 nan 8.270 nan 0.000 0.430 120 R N 0.535 121.000 120.500 -0.060 0.000 2.127 120 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 120 R C 1.862 178.166 176.300 0.008 0.000 1.134 120 R CA 1.850 57.929 56.100 -0.035 0.000 0.975 120 R CB -0.469 29.816 30.300 -0.025 0.000 0.865 120 R HN 0.614 nan 8.270 nan 0.000 0.447 121 N N -0.975 117.752 118.700 0.045 0.000 2.336 121 N HA 0.006 4.745 4.740 -0.002 0.000 0.189 121 N C 0.957 176.499 175.510 0.053 0.000 1.113 121 N CA 0.560 53.651 53.050 0.067 0.000 0.858 121 N CB 0.841 39.403 38.487 0.124 0.000 0.970 121 N HN 0.226 nan 8.380 nan 0.000 0.471 122 G N 0.262 109.085 108.800 0.038 0.000 2.194 122 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.236 122 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.236 122 G C 0.953 175.880 174.900 0.044 0.000 0.987 122 G CA 0.323 45.442 45.100 0.032 0.000 0.635 122 G HN 0.352 nan 8.290 nan 0.000 0.520 123 S N -0.316 115.422 115.700 0.062 0.000 2.399 123 S HA 0.124 4.593 4.470 -0.002 0.000 0.231 123 S C 1.022 175.664 174.600 0.070 0.000 1.022 123 S CA 0.865 59.105 58.200 0.067 0.000 0.983 123 S CB -0.044 63.206 63.200 0.083 0.000 0.803 123 S HN 0.493 nan 8.310 nan 0.000 0.480 124 L N 2.739 124.010 121.223 0.081 0.000 2.295 124 L HA 0.312 4.652 4.340 -0.002 0.000 0.281 124 L C 0.031 176.948 176.870 0.079 0.000 1.018 124 L CA -0.591 54.307 54.840 0.096 0.000 0.841 124 L CB 1.135 43.286 42.059 0.154 0.000 1.218 124 L HN 0.136 nan 8.230 nan 0.000 0.424 125 E N 2.690 122.928 120.200 0.065 0.000 2.409 125 E HA 0.009 4.358 4.350 -0.002 0.000 0.257 125 E C 0.303 176.957 176.600 0.090 0.000 1.150 125 E CA -0.481 55.951 56.400 0.054 0.000 0.942 125 E CB 1.010 30.732 29.700 0.036 0.000 0.979 125 E HN 0.526 nan 8.360 nan 0.000 0.447 126 Q N 0.897 120.743 119.800 0.078 0.000 2.096 126 Q HA -0.170 4.169 4.340 -0.002 0.000 0.208 126 Q C 2.048 178.142 176.000 0.155 0.000 0.993 126 Q CA 2.199 58.077 55.803 0.125 0.000 0.862 126 Q CB -0.601 28.187 28.738 0.084 0.000 0.915 126 Q HN 0.838 nan 8.270 nan 0.000 0.416 127 G N 0.050 108.904 108.800 0.090 0.000 2.432 127 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 127 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 127 G C 1.444 176.381 174.900 0.062 0.000 1.135 127 G CA 0.664 45.802 45.100 0.063 0.000 0.767 127 G HN 0.206 nan 8.290 nan 0.000 0.550 128 M N -1.099 118.548 119.600 0.079 0.000 2.098 128 M HA 0.062 4.541 4.480 -0.002 0.000 0.262 128 M C 2.321 178.684 176.300 0.106 0.000 1.072 128 M CA 1.156 56.499 55.300 0.072 0.000 1.133 128 M CB -0.362 32.278 32.600 0.067 0.000 1.344 128 M HN 0.293 nan 8.290 nan 0.000 0.414 129 Y N 1.562 121.887 120.300 0.041 0.000 2.128 129 Y HA -0.311 4.238 4.550 -0.002 0.000 0.284 129 Y C 2.015 177.955 175.900 0.065 0.000 1.154 129 Y CA 1.886 60.023 58.100 0.061 0.000 1.149 129 Y CB -0.445 38.052 38.460 0.060 0.000 0.976 129 Y HN 0.262 nan 8.280 nan 0.000 0.505 130 N N -0.410 118.297 118.700 0.012 0.000 2.069 130 N HA -0.170 4.569 4.740 -0.002 0.000 0.191 130 N C 1.811 177.264 175.510 -0.096 0.000 1.031 130 N CA 2.168 55.174 53.050 -0.072 0.000 0.852 130 N CB -0.949 37.559 38.487 0.036 0.000 1.018 130 N HN 0.405 nan 8.380 nan 0.000 0.423 131 T N 1.696 116.230 114.554 -0.032 0.000 2.684 131 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 131 T C 2.113 176.829 174.700 0.027 0.000 1.036 131 T CA 0.883 62.988 62.100 0.009 0.000 1.148 131 T CB -0.349 68.547 68.868 0.046 0.000 0.863 131 T HN 0.134 nan 8.240 nan 0.000 0.436 132 L N 0.592 121.776 121.223 -0.066 0.000 2.046 132 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 132 L C 2.952 179.685 176.870 -0.227 0.000 1.077 132 L CA 1.127 55.857 54.840 -0.183 0.000 0.747 132 L CB -0.479 41.495 42.059 -0.142 0.000 0.896 132 L HN 0.108 nan 8.230 nan 0.000 0.432 133 E N 0.010 120.096 120.200 -0.191 0.000 2.077 133 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 133 E C 2.186 178.786 176.600 0.001 0.000 0.989 133 E CA 0.949 57.311 56.400 -0.064 0.000 0.800 133 E CB -0.094 29.419 29.700 -0.311 0.000 0.746 133 E HN 0.387 nan 8.360 nan 0.000 0.452 134 E N -0.232 119.932 120.200 -0.060 0.000 2.110 134 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 134 E C 1.971 178.537 176.600 -0.057 0.000 0.988 134 E CA 0.607 56.966 56.400 -0.068 0.000 0.804 134 E CB -0.492 29.128 29.700 -0.133 0.000 0.745 134 E HN 0.390 nan 8.360 nan 0.000 0.458 135 W N 0.400 121.613 121.300 -0.145 0.000 2.335 135 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 135 W C 2.267 178.729 176.519 -0.094 0.000 1.213 135 W CA 1.333 58.588 57.345 -0.149 0.000 1.274 135 W CB -0.742 28.534 29.460 -0.308 0.000 1.148 135 W HN 0.183 nan 8.180 nan 0.000 0.498 136 Y N 0.297 120.712 120.300 0.192 0.000 2.114 136 Y HA -0.330 4.219 4.550 -0.002 0.000 0.282 136 Y C 2.347 178.274 175.900 0.045 0.000 1.165 136 Y CA 1.667 59.800 58.100 0.055 0.000 1.148 136 Y CB -0.599 37.834 38.460 -0.045 0.000 0.972 136 Y HN -0.103 nan 8.280 nan 0.000 0.504 137 K N -0.636 119.883 120.400 0.199 0.000 2.063 137 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 137 K C 1.879 178.550 176.600 0.119 0.000 1.048 137 K CA 1.810 58.170 56.287 0.122 0.000 0.928 137 K CB -0.498 32.051 32.500 0.082 0.000 0.713 137 K HN 0.203 nan 8.250 nan 0.000 0.442 138 F N 1.841 121.776 119.950 -0.026 0.000 2.134 138 F HA -0.124 4.401 4.527 -0.002 0.000 0.299 138 F C 1.827 177.644 175.800 0.027 0.000 1.097 138 F CA 1.151 59.116 58.000 -0.058 0.000 1.264 138 F CB -0.168 38.702 39.000 -0.215 0.000 1.001 138 F HN -0.110 nan 8.300 nan 0.000 0.479 139 I N 0.201 120.805 120.570 0.058 0.000 2.208 139 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 139 I C 2.459 178.518 176.117 -0.097 0.000 1.097 139 I CA 1.774 63.061 61.300 -0.020 0.000 1.363 139 I CB -0.638 37.436 38.000 0.123 0.000 1.051 139 I HN 0.210 nan 8.210 nan 0.000 0.413 140 E N 0.819 120.999 120.200 -0.033 0.000 2.118 140 E HA -0.272 4.077 4.350 -0.002 0.000 0.195 140 E C 1.972 178.532 176.600 -0.066 0.000 0.992 140 E CA 1.538 57.921 56.400 -0.028 0.000 0.804 140 E CB 0.087 29.802 29.700 0.025 0.000 0.741 140 E HN 0.534 nan 8.360 nan 0.000 0.458 141 E N -0.747 119.374 120.200 -0.132 0.000 2.216 141 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 141 E C 1.950 178.424 176.600 -0.209 0.000 0.988 141 E CA 1.186 57.498 56.400 -0.147 0.000 0.834 141 E CB 0.274 29.892 29.700 -0.137 0.000 0.772 141 E HN 0.206 nan 8.360 nan 0.000 0.479 142 S N -0.430 115.055 115.700 -0.358 0.000 2.514 142 S HA 0.208 4.678 4.470 -0.002 0.000 0.223 142 S C 0.673 175.209 174.600 -0.106 0.000 1.046 142 S CA -0.317 57.684 58.200 -0.332 0.000 0.914 142 S CB 0.411 63.171 63.200 -0.734 0.000 0.807 142 S HN -0.028 nan 8.310 nan 0.000 0.497 143 I N 2.302 122.829 120.570 -0.071 0.000 2.465 143 I HA 0.366 4.535 4.170 -0.002 0.000 0.291 143 I C -0.583 175.562 176.117 0.046 0.000 1.014 143 I CA -0.881 60.454 61.300 0.058 0.000 1.093 143 I CB 1.679 39.721 38.000 0.070 0.000 1.267 143 I HN 0.193 nan 8.210 nan 0.000 0.431 144 H N 6.093 125.164 119.070 0.001 0.000 2.742 144 H HA 0.425 4.980 4.556 -0.002 0.000 0.302 144 H C -1.194 174.113 175.328 -0.035 0.000 1.069 144 H CA -0.138 55.895 56.048 -0.024 0.000 1.446 144 H CB 0.850 30.590 29.762 -0.036 0.000 1.462 144 H HN 0.264 nan 8.280 nan 0.000 0.499 145 V N 6.399 125.961 119.914 -0.587 0.000 2.313 145 V HA 0.112 4.231 4.120 -0.002 0.000 0.278 145 V C -0.030 175.743 176.094 -0.535 0.000 1.017 145 V CA -0.838 61.165 62.300 -0.496 0.000 0.823 145 V CB 0.828 32.359 31.823 -0.488 0.000 1.010 145 V HN 0.765 nan 8.190 nan 0.000 0.443 146 Q N 3.587 123.169 119.800 -0.364 0.000 2.296 146 Q HA 0.610 4.949 4.340 -0.002 0.000 0.262 146 Q C -0.232 175.755 176.000 -0.023 0.000 0.981 146 Q CA 0.291 56.016 55.803 -0.130 0.000 0.905 146 Q CB 1.247 30.025 28.738 0.067 0.000 1.186 146 Q HN 0.945 nan 8.270 nan 0.000 0.399 147 A N 4.668 127.451 122.820 -0.062 0.000 2.550 147 A HA 0.335 4.654 4.320 -0.002 0.000 0.282 147 A C -0.773 176.698 177.584 -0.188 0.000 1.071 147 A CA -0.632 51.368 52.037 -0.060 0.000 0.838 147 A CB 0.853 19.859 19.000 0.010 0.000 1.361 147 A HN 0.884 nan 8.150 nan 0.000 0.408 148 D N 0.921 121.108 120.400 -0.355 0.000 2.422 148 D HA 0.172 4.811 4.640 -0.002 0.000 0.218 148 D C -0.257 175.831 176.300 -0.354 0.000 1.047 148 D CA 0.575 54.249 54.000 -0.542 0.000 0.885 148 D CB 0.869 40.852 40.800 -1.362 0.000 1.035 148 D HN 0.398 nan 8.370 nan 0.000 0.502 149 L N 1.170 122.247 121.223 -0.243 0.000 2.464 149 L HA 0.426 4.765 4.340 -0.002 0.000 0.266 149 L C -1.765 175.091 176.870 -0.023 0.000 0.965 149 L CA -0.546 54.268 54.840 -0.044 0.000 0.833 149 L CB 2.392 44.528 42.059 0.129 0.000 1.296 149 L HN -0.215 nan 8.230 nan 0.000 0.405 150 I N 5.877 126.422 120.570 -0.043 0.000 2.339 150 I HA 0.412 4.581 4.170 -0.002 0.000 0.290 150 I C -0.457 175.643 176.117 -0.028 0.000 0.994 150 I CA -0.384 60.886 61.300 -0.049 0.000 1.191 150 I CB 1.480 39.377 38.000 -0.172 0.000 1.343 150 I HN 0.480 nan 8.210 nan 0.000 0.458 151 I N 6.851 127.426 120.570 0.009 0.000 2.297 151 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 151 I C -0.765 175.362 176.117 0.017 0.000 1.033 151 I CA -0.614 60.686 61.300 -0.001 0.000 1.253 151 I CB 0.593 38.582 38.000 -0.019 0.000 1.396 151 I HN 0.452 nan 8.210 nan 0.000 0.476 152 Y N 8.006 128.219 120.300 -0.144 0.000 2.404 152 Y HA 0.394 4.943 4.550 -0.002 0.000 0.344 152 Y C -0.433 175.388 175.900 -0.131 0.000 0.970 152 Y CA -1.426 56.591 58.100 -0.139 0.000 1.180 152 Y CB 0.686 39.046 38.460 -0.166 0.000 1.138 152 Y HN 0.377 nan 8.280 nan 0.000 0.510 153 L N 8.087 129.290 121.223 -0.032 0.000 2.375 153 L HA 0.365 4.704 4.340 -0.002 0.000 0.276 153 L C 0.655 177.326 176.870 -0.331 0.000 1.162 153 L CA -0.170 54.555 54.840 -0.192 0.000 0.991 153 L CB -0.054 41.940 42.059 -0.108 0.000 1.315 153 L HN 0.477 nan 8.230 nan 0.000 0.431 154 R N 2.280 122.384 120.500 -0.659 0.000 2.401 154 R HA 0.288 4.627 4.340 -0.002 0.000 0.299 154 R C 0.021 176.168 176.300 -0.255 0.000 1.064 154 R CA 0.116 55.782 56.100 -0.723 0.000 1.000 154 R CB 0.800 30.606 30.300 -0.823 0.000 0.973 154 R HN 0.644 nan 8.270 nan 0.000 0.438 155 T N -0.268 114.226 114.554 -0.100 0.000 2.864 155 T HA 0.426 4.775 4.350 -0.002 0.000 0.289 155 T C -0.256 174.390 174.700 -0.090 0.000 1.082 155 T CA -0.931 61.135 62.100 -0.058 0.000 1.009 155 T CB 1.538 70.391 68.868 -0.024 0.000 1.234 155 T HN 0.513 nan 8.240 nan 0.000 0.526 156 S N 0.107 115.727 115.700 -0.134 0.000 2.585 156 S HA 0.468 4.937 4.470 -0.002 0.000 0.277 156 S C -2.025 172.438 174.600 -0.228 0.000 1.241 156 S CA -1.335 56.707 58.200 -0.264 0.000 1.041 156 S CB 0.950 64.062 63.200 -0.146 0.000 0.987 156 S HN 0.510 nan 8.310 nan 0.000 0.512 157 P HA -0.118 nan 4.420 nan 0.000 0.217 157 P C 0.850 178.150 177.300 0.000 0.000 1.148 157 P CA 1.262 64.287 63.100 -0.125 0.000 0.828 157 P CB 0.033 31.659 31.700 -0.123 0.000 0.783 158 E N -0.882 119.306 120.200 -0.019 0.000 2.072 158 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 158 E C 2.042 178.706 176.600 0.107 0.000 0.985 158 E CA 0.842 57.276 56.400 0.057 0.000 0.801 158 E CB -1.159 28.549 29.700 0.013 0.000 0.750 158 E HN 0.017 nan 8.360 nan 0.000 0.452 159 V N 1.166 121.107 119.914 0.045 0.000 2.261 159 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 159 V C 2.262 178.394 176.094 0.064 0.000 1.047 159 V CA 1.820 64.145 62.300 0.043 0.000 1.015 159 V CB -0.942 30.888 31.823 0.011 0.000 0.642 159 V HN 0.362 nan 8.190 nan 0.000 0.446 160 A N -0.690 122.171 122.820 0.068 0.000 1.903 160 A HA -0.339 3.980 4.320 -0.002 0.000 0.219 160 A C 2.190 179.855 177.584 0.136 0.000 1.191 160 A CA 2.528 54.624 52.037 0.098 0.000 0.638 160 A CB -0.957 18.107 19.000 0.107 0.000 0.823 160 A HN 0.666 nan 8.150 nan 0.000 0.451 161 Y N 0.484 120.804 120.300 0.035 0.000 2.224 161 Y HA -0.176 4.373 4.550 -0.001 0.000 0.289 161 Y C 2.344 178.262 175.900 0.030 0.000 1.146 161 Y CA 2.256 60.381 58.100 0.041 0.000 1.182 161 Y CB -0.244 38.236 38.460 0.034 0.000 0.983 161 Y HN 0.458 nan 8.280 nan 0.000 0.524 162 E N 0.334 120.550 120.200 0.026 0.000 2.047 162 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 162 E C 2.258 178.813 176.600 -0.076 0.000 0.987 162 E CA 1.612 57.979 56.400 -0.054 0.000 0.799 162 E CB -0.215 29.500 29.700 0.026 0.000 0.752 162 E HN 0.423 nan 8.360 nan 0.000 0.449 163 R N -0.097 120.389 120.500 -0.023 0.000 2.105 163 R HA -0.080 4.259 4.340 -0.002 0.000 0.239 163 R C 2.539 178.820 176.300 -0.032 0.000 1.135 163 R CA 1.557 57.650 56.100 -0.012 0.000 0.967 163 R CB -0.471 29.843 30.300 0.023 0.000 0.861 163 R HN 0.298 nan 8.270 nan 0.000 0.442 164 I N 0.387 120.928 120.570 -0.049 0.000 2.226 164 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 164 I C 2.516 178.557 176.117 -0.128 0.000 1.100 164 I CA 1.366 62.630 61.300 -0.061 0.000 1.374 164 I CB -0.187 37.791 38.000 -0.036 0.000 1.057 164 I HN 0.126 nan 8.210 nan 0.000 0.413 165 R N 0.232 120.594 120.500 -0.229 0.000 2.075 165 R HA -0.167 4.172 4.340 -0.002 0.000 0.232 165 R C 2.313 178.540 176.300 -0.122 0.000 1.126 165 R CA 1.291 57.257 56.100 -0.223 0.000 0.963 165 R CB -0.291 29.814 30.300 -0.325 0.000 0.858 165 R HN 0.505 nan 8.270 nan 0.000 0.435 166 Q N -0.020 119.724 119.800 -0.093 0.000 2.046 166 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 166 Q C 2.206 178.182 176.000 -0.040 0.000 0.975 166 Q CA 1.242 57.013 55.803 -0.054 0.000 0.836 166 Q CB -0.153 28.563 28.738 -0.037 0.000 0.896 166 Q HN 0.244 nan 8.270 nan 0.000 0.428 167 R N 0.552 121.032 120.500 -0.035 0.000 2.091 167 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 167 R C 0.712 176.996 176.300 -0.027 0.000 1.136 167 R CA 1.178 57.266 56.100 -0.020 0.000 0.959 167 R CB -0.227 30.071 30.300 -0.004 0.000 0.856 167 R HN 0.231 nan 8.270 nan 0.000 0.437 168 A N 0.710 123.504 122.820 -0.043 0.000 2.791 168 A HA -0.208 4.111 4.320 -0.002 0.000 0.292 168 A C -0.396 177.167 177.584 -0.035 0.000 1.487 168 A CA 0.947 52.956 52.037 -0.047 0.000 0.760 168 A CB -1.815 17.160 19.000 -0.042 0.000 1.031 168 A HN 0.489 nan 8.150 nan 0.000 0.503 169 R N 0.458 120.941 120.500 -0.027 0.000 2.458 169 R HA 0.170 4.509 4.340 -0.002 0.000 0.303 169 R C 1.848 178.126 176.300 -0.036 0.000 1.013 169 R CA 0.511 56.602 56.100 -0.015 0.000 1.026 169 R CB 0.355 30.661 30.300 0.010 0.000 0.948 169 R HN 0.920 nan 8.270 nan 0.000 0.417 170 S N 2.834 118.517 115.700 -0.028 0.000 2.387 170 S HA -0.233 4.236 4.470 -0.002 0.000 0.230 170 S C 1.259 175.825 174.600 -0.058 0.000 1.035 170 S CA 1.386 59.562 58.200 -0.040 0.000 1.014 170 S CB -0.088 63.096 63.200 -0.026 0.000 0.836 170 S HN 0.617 nan 8.310 nan 0.000 0.466 171 E N 1.646 121.825 120.200 -0.035 0.000 2.204 171 E HA -0.074 4.275 4.350 -0.002 0.000 0.195 171 E C 1.690 178.130 176.600 -0.267 0.000 0.990 171 E CA 1.278 57.660 56.400 -0.030 0.000 0.821 171 E CB -0.203 29.570 29.700 0.120 0.000 0.750 171 E HN 0.753 nan 8.360 nan 0.000 0.477 172 E N -0.212 119.825 120.200 -0.273 0.000 2.444 172 E HA 0.030 4.379 4.350 -0.002 0.000 0.191 172 E C 1.331 177.760 176.600 -0.285 0.000 1.041 172 E CA 0.322 56.466 56.400 -0.426 0.000 0.883 172 E CB 0.394 29.972 29.700 -0.202 0.000 1.024 172 E HN 0.199 nan 8.360 nan 0.000 0.470 173 S N -0.406 115.170 115.700 -0.207 0.000 2.423 173 S HA -0.133 4.336 4.470 -0.002 0.000 0.231 173 S C 1.766 176.298 174.600 -0.113 0.000 1.014 173 S CA 0.551 58.673 58.200 -0.130 0.000 0.965 173 S CB -0.271 62.875 63.200 -0.090 0.000 0.785 173 S HN 0.340 nan 8.310 nan 0.000 0.495 174 C N 2.100 121.309 119.300 -0.152 0.000 2.754 174 C HA 0.473 4.932 4.460 -0.002 0.000 0.276 174 C C 0.669 175.601 174.990 -0.097 0.000 1.264 174 C CA -0.932 58.027 59.018 -0.099 0.000 1.700 174 C CB -1.417 26.276 27.740 -0.079 0.000 1.885 174 C HN 0.385 nan 8.230 nan 0.000 0.607 175 V N 5.031 124.863 119.914 -0.137 0.000 2.421 175 V HA 0.147 4.266 4.120 -0.002 0.000 0.271 175 V C -1.360 174.817 176.094 0.139 0.000 1.031 175 V CA -0.485 61.777 62.300 -0.064 0.000 1.032 175 V CB -0.055 31.725 31.823 -0.071 0.000 1.009 175 V HN 0.382 nan 8.190 nan 0.000 0.477 176 P HA 0.153 nan 4.420 nan 0.000 0.276 176 P C 0.726 178.120 177.300 0.157 0.000 1.252 176 P CA -0.595 62.597 63.100 0.153 0.000 0.802 176 P CB 1.270 33.024 31.700 0.090 0.000 1.035 177 L N 1.749 122.904 121.223 -0.113 0.000 2.046 177 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 177 L C 2.278 179.121 176.870 -0.046 0.000 1.077 177 L CA 1.944 56.604 54.840 -0.300 0.000 0.747 177 L CB -1.126 40.571 42.059 -0.604 0.000 0.896 177 L HN 0.291 nan 8.230 nan 0.000 0.432 178 K N -1.428 118.975 120.400 0.005 0.000 2.089 178 K HA -0.299 4.021 4.320 -0.002 0.000 0.210 178 K C 2.161 178.838 176.600 0.127 0.000 1.048 178 K CA 2.225 58.547 56.287 0.058 0.000 0.926 178 K CB -0.708 31.836 32.500 0.074 0.000 0.714 178 K HN 0.391 nan 8.250 nan 0.000 0.448 179 Y N 1.448 121.784 120.300 0.059 0.000 2.242 179 Y HA -0.128 4.421 4.550 -0.001 0.000 0.291 179 Y C 1.867 177.837 175.900 0.116 0.000 1.137 179 Y CA 1.175 59.334 58.100 0.100 0.000 1.181 179 Y CB -0.101 38.443 38.460 0.140 0.000 0.989 179 Y HN -0.078 nan 8.280 nan 0.000 0.527 180 L N -0.237 121.086 121.223 0.167 0.000 2.156 180 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 180 L C 2.426 179.341 176.870 0.074 0.000 1.095 180 L CA 1.293 56.200 54.840 0.111 0.000 0.770 180 L CB -0.509 41.666 42.059 0.194 0.000 0.914 180 L HN 0.246 nan 8.230 nan 0.000 0.439 181 Q N -0.107 119.728 119.800 0.058 0.000 2.050 181 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 181 Q C 2.100 178.153 176.000 0.087 0.000 0.980 181 Q CA 1.695 57.542 55.803 0.073 0.000 0.840 181 Q CB -0.185 28.576 28.738 0.037 0.000 0.898 181 Q HN 0.524 nan 8.270 nan 0.000 0.424 182 E N 0.737 120.949 120.200 0.020 0.000 2.058 182 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 182 E C 2.047 178.611 176.600 -0.061 0.000 0.997 182 E CA 1.048 57.434 56.400 -0.024 0.000 0.801 182 E CB -0.118 29.548 29.700 -0.057 0.000 0.746 182 E HN 0.284 nan 8.360 nan 0.000 0.450 183 L N -0.030 121.114 121.223 -0.131 0.000 2.056 183 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 183 L C 2.606 179.560 176.870 0.140 0.000 1.078 183 L CA 1.308 56.071 54.840 -0.129 0.000 0.749 183 L CB -0.468 41.433 42.059 -0.264 0.000 0.901 183 L HN 0.238 nan 8.230 nan 0.000 0.433 184 H N 0.469 119.578 119.070 0.066 0.000 2.319 184 H HA -0.187 4.368 4.556 -0.002 0.000 0.299 184 H C 2.128 177.549 175.328 0.154 0.000 1.092 184 H CA 1.855 57.977 56.048 0.124 0.000 1.302 184 H CB 0.151 29.959 29.762 0.077 0.000 1.373 184 H HN 0.169 nan 8.280 nan 0.000 0.497 185 E N 0.247 120.460 120.200 0.023 0.000 2.204 185 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 185 E C 2.539 179.136 176.600 -0.006 0.000 0.990 185 E CA 0.781 57.168 56.400 -0.022 0.000 0.821 185 E CB -0.142 29.588 29.700 0.050 0.000 0.750 185 E HN 0.545 nan 8.360 nan 0.000 0.477 186 L N -0.320 120.902 121.223 -0.002 0.000 2.095 186 L HA -0.127 4.213 4.340 -0.002 0.000 0.204 186 L C 2.336 179.206 176.870 0.001 0.000 1.080 186 L CA 0.951 55.775 54.840 -0.027 0.000 0.759 186 L CB -0.377 41.619 42.059 -0.105 0.000 0.914 186 L HN 0.128 nan 8.230 nan 0.000 0.439 187 H N -0.336 118.739 119.070 0.009 0.000 2.352 187 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 187 H C 2.278 177.479 175.328 -0.212 0.000 1.097 187 H CA 1.578 57.618 56.048 -0.013 0.000 1.311 187 H CB 0.128 29.881 29.762 -0.016 0.000 1.377 187 H HN 0.217 nan 8.280 nan 0.000 0.504 188 E N 0.629 120.792 120.200 -0.062 0.000 2.038 188 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 188 E C 1.861 178.404 176.600 -0.095 0.000 1.000 188 E CA 1.271 57.584 56.400 -0.144 0.000 0.803 188 E CB -0.312 29.297 29.700 -0.151 0.000 0.750 188 E HN 0.544 nan 8.360 nan 0.000 0.448 189 D N -0.025 120.422 120.400 0.078 0.000 2.157 189 D HA -0.201 4.438 4.640 -0.002 0.000 0.191 189 D C 1.625 177.975 176.300 0.084 0.000 1.004 189 D CA 1.218 55.298 54.000 0.134 0.000 0.854 189 D CB -0.504 40.341 40.800 0.075 0.000 0.936 189 D HN 0.302 nan 8.370 nan 0.000 0.446 190 W N 0.993 122.190 121.300 -0.172 0.000 2.444 190 W HA 0.059 4.718 4.660 -0.002 0.000 0.308 190 W C 1.918 178.303 176.519 -0.223 0.000 1.183 190 W CA 0.819 58.032 57.345 -0.220 0.000 1.340 190 W CB -0.649 28.695 29.460 -0.194 0.000 1.138 190 W HN -0.076 nan 8.180 nan 0.000 0.510 191 L N 0.179 121.095 121.223 -0.512 0.000 2.416 191 L HA -0.048 4.291 4.340 -0.002 0.000 0.216 191 L C 2.056 178.687 176.870 -0.399 0.000 1.098 191 L CA 0.131 54.521 54.840 -0.749 0.000 0.840 191 L CB -0.362 40.981 42.059 -1.194 0.000 0.981 191 L HN -0.025 nan 8.230 nan 0.000 0.462 192 I N -0.946 119.425 120.570 -0.331 0.000 2.900 192 I HA -0.057 4.112 4.170 -0.002 0.000 0.251 192 I C 1.753 177.709 176.117 -0.269 0.000 1.102 192 I CA 1.206 62.313 61.300 -0.322 0.000 1.457 192 I CB -0.962 36.730 38.000 -0.514 0.000 1.285 192 I HN 0.214 nan 8.210 nan 0.000 0.459 193 H N 1.555 120.595 119.070 -0.049 0.000 2.533 193 H HA 0.185 4.740 4.556 -0.002 0.000 0.271 193 H C 0.001 175.302 175.328 -0.044 0.000 1.000 193 H CA -0.131 55.895 56.048 -0.037 0.000 1.149 193 H CB 0.178 29.923 29.762 -0.028 0.000 1.375 193 H HN 0.180 nan 8.280 nan 0.000 0.582 194 Q N -0.056 119.753 119.800 0.016 0.000 2.457 194 Q HA -0.272 4.067 4.340 -0.002 0.000 0.283 194 Q C 0.795 176.789 176.000 -0.009 0.000 1.234 194 Q CA 0.495 56.291 55.803 -0.011 0.000 0.877 194 Q CB -1.043 27.686 28.738 -0.014 0.000 1.250 194 Q HN 0.645 nan 8.270 nan 0.000 0.481 195 R N -0.268 120.231 120.500 -0.001 0.000 2.276 195 R HA 0.074 4.413 4.340 -0.002 0.000 0.196 195 R C 0.546 176.777 176.300 -0.115 0.000 0.961 195 R CA 0.324 56.403 56.100 -0.035 0.000 1.024 195 R CB 0.441 30.735 30.300 -0.010 0.000 0.940 195 R HN 0.081 nan 8.270 nan 0.000 0.480 196 R N -0.012 120.382 120.500 -0.177 0.000 2.598 196 R HA 0.205 4.544 4.340 -0.002 0.000 0.279 196 R C -1.895 174.246 176.300 -0.266 0.000 0.984 196 R CA -2.138 53.711 56.100 -0.418 0.000 0.999 196 R CB 0.310 29.998 30.300 -1.020 0.000 1.114 196 R HN -0.151 nan 8.270 nan 0.000 0.493 197 P HA -0.138 nan 4.420 nan 0.000 0.219 197 P C 0.281 177.555 177.300 -0.044 0.000 1.146 197 P CA 1.076 64.126 63.100 -0.082 0.000 0.808 197 P CB 0.301 31.993 31.700 -0.014 0.000 0.779 198 Q N 0.860 120.634 119.800 -0.042 0.000 2.352 198 Q HA 0.231 4.570 4.340 -0.002 0.000 0.260 198 Q C -0.397 175.584 176.000 -0.032 0.000 0.976 198 Q CA 0.407 56.206 55.803 -0.008 0.000 0.881 198 Q CB 0.466 29.223 28.738 0.033 0.000 1.235 198 Q HN 0.095 nan 8.270 nan 0.000 0.419 199 S N 2.333 117.992 115.700 -0.068 0.000 2.668 199 S HA 0.625 5.094 4.470 -0.002 0.000 0.277 199 S C -0.446 174.096 174.600 -0.097 0.000 1.170 199 S CA -0.880 57.275 58.200 -0.075 0.000 0.994 199 S CB 0.289 63.458 63.200 -0.052 0.000 1.051 199 S HN 0.795 nan 8.310 nan 0.000 0.484 200 C N 1.257 120.488 119.300 -0.115 0.000 3.307 200 C HA 0.765 5.224 4.460 -0.002 0.000 0.350 200 C C -0.697 174.239 174.990 -0.090 0.000 1.549 200 C CA -1.101 57.856 59.018 -0.102 0.000 1.396 200 C CB 0.676 28.338 27.740 -0.130 0.000 1.970 200 C HN 0.866 nan 8.230 nan 0.000 0.441 201 K N 1.016 121.379 120.400 -0.061 0.000 2.436 201 K HA 0.457 4.776 4.320 -0.002 0.000 0.275 201 K C -0.654 175.908 176.600 -0.064 0.000 0.999 201 K CA 0.077 56.339 56.287 -0.040 0.000 0.980 201 K CB 0.599 33.106 32.500 0.011 0.000 0.919 201 K HN 0.609 nan 8.250 nan 0.000 0.484 202 V N 3.940 123.812 119.914 -0.071 0.000 2.448 202 V HA 0.227 4.346 4.120 -0.002 0.000 0.295 202 V C -0.535 175.540 176.094 -0.031 0.000 1.025 202 V CA -1.056 61.191 62.300 -0.088 0.000 0.859 202 V CB 1.533 33.263 31.823 -0.156 0.000 0.988 202 V HN 0.547 nan 8.190 nan 0.000 0.431 203 L N 7.017 128.237 121.223 -0.006 0.000 2.262 203 L HA 0.615 4.954 4.340 -0.002 0.000 0.288 203 L C -0.347 176.530 176.870 0.011 0.000 1.035 203 L CA 0.175 55.023 54.840 0.013 0.000 0.820 203 L CB 1.421 43.502 42.059 0.037 0.000 1.204 203 L HN 0.450 nan 8.230 nan 0.000 0.424 204 V N 6.377 126.291 119.914 0.000 0.000 2.465 204 V HA 0.415 4.534 4.120 -0.002 0.000 0.279 204 V C -0.131 175.916 176.094 -0.078 0.000 1.045 204 V CA -0.408 61.872 62.300 -0.033 0.000 0.938 204 V CB 1.235 33.041 31.823 -0.030 0.000 0.986 204 V HN 0.538 nan 8.190 nan 0.000 0.467 205 L N 3.719 124.856 121.223 -0.144 0.000 2.386 205 L HA 0.507 4.846 4.340 -0.002 0.000 0.271 205 L C -0.164 176.608 176.870 -0.162 0.000 0.993 205 L CA -0.285 54.481 54.840 -0.125 0.000 0.819 205 L CB 1.840 43.821 42.059 -0.130 0.000 1.294 205 L HN 0.583 nan 8.230 nan 0.000 0.414 206 D N 2.435 122.773 120.400 -0.103 0.000 2.352 206 D HA 0.331 4.970 4.640 -0.002 0.000 0.245 206 D C 0.182 176.441 176.300 -0.070 0.000 1.224 206 D CA 0.132 54.076 54.000 -0.094 0.000 0.879 206 D CB 1.527 42.293 40.800 -0.057 0.000 1.057 206 D HN 0.628 nan 8.370 nan 0.000 0.491 207 A N 3.710 126.479 122.820 -0.086 0.000 2.465 207 A HA 0.089 4.408 4.320 -0.002 0.000 0.255 207 A C 1.207 178.778 177.584 -0.022 0.000 1.274 207 A CA -0.307 51.704 52.037 -0.044 0.000 0.920 207 A CB 0.311 19.277 19.000 -0.057 0.000 1.033 207 A HN 0.364 nan 8.150 nan 0.000 0.516 208 D N -0.182 120.200 120.400 -0.030 0.000 2.363 208 D HA 0.057 4.696 4.640 -0.002 0.000 0.220 208 D C 0.700 176.998 176.300 -0.002 0.000 0.994 208 D CA 0.351 54.341 54.000 -0.016 0.000 0.890 208 D CB 0.029 40.815 40.800 -0.024 0.000 0.906 208 D HN 0.266 nan 8.370 nan 0.000 0.530 209 L N 0.000 121.224 121.223 0.002 0.000 2.949 209 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 209 L CA 0.000 54.846 54.840 0.010 0.000 0.813 209 L CB 0.000 42.067 42.059 0.013 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502