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 2gx2_1_H DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSELPR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.652 174.600 0.086 0.000 1.055 2 S CA 0.000 58.253 58.200 0.088 0.000 1.107 2 S CB 0.000 63.286 63.200 0.144 0.000 0.593 3 V N 2.883 122.846 119.914 0.081 0.000 2.809 3 V HA 0.104 4.224 4.120 0.000 0.000 0.256 3 V C 0.825 176.935 176.094 0.027 0.000 1.080 3 V CA 0.842 63.174 62.300 0.054 0.000 1.102 3 V CB -0.358 31.511 31.823 0.075 0.000 0.705 3 V HN 0.664 nan 8.190 nan 0.000 0.475 4 I N 2.097 122.708 120.570 0.068 0.000 2.379 4 I HA 0.264 4.434 4.170 0.000 0.000 0.290 4 I C 0.301 176.510 176.117 0.154 0.000 1.063 4 I CA 0.072 61.382 61.300 0.017 0.000 1.351 4 I CB 0.356 38.333 38.000 -0.039 0.000 1.410 4 I HN 0.164 nan 8.210 nan 0.000 0.505 5 K N 8.854 129.303 120.400 0.082 0.000 2.123 5 K HA 0.428 4.748 4.320 0.000 0.000 0.248 5 K C -1.569 175.182 176.600 0.251 0.000 0.969 5 K CA -1.889 54.508 56.287 0.182 0.000 0.882 5 K CB 1.226 33.772 32.500 0.076 0.000 1.080 5 K HN 0.187 nan 8.250 nan 0.000 0.441 6 P HA -0.122 nan 4.420 nan 0.000 0.219 6 P C -0.531 176.901 177.300 0.220 0.000 1.146 6 P CA 1.318 64.630 63.100 0.355 0.000 0.808 6 P CB 0.445 32.296 31.700 0.252 0.000 0.779 7 D N 0.161 120.655 120.400 0.155 0.000 2.549 7 D HA 0.404 5.044 4.640 0.000 0.000 0.251 7 D C 0.093 176.457 176.300 0.108 0.000 1.153 7 D CA -0.119 53.959 54.000 0.130 0.000 0.861 7 D CB 1.788 42.644 40.800 0.093 0.000 1.207 7 D HN 0.011 nan 8.370 nan 0.000 0.543 8 M N 1.101 120.798 119.600 0.162 0.000 2.658 8 M HA 0.400 4.880 4.480 0.000 0.000 0.295 8 M C -0.309 176.095 176.300 0.174 0.000 1.248 8 M CA -0.794 54.582 55.300 0.126 0.000 0.843 8 M CB 2.949 35.615 32.600 0.110 0.000 1.749 8 M HN -0.120 nan 8.290 nan 0.000 0.464 9 K N 0.909 121.362 120.400 0.087 0.000 2.211 9 K HA 0.837 5.157 4.320 0.000 0.000 0.237 9 K C -1.196 175.486 176.600 0.137 0.000 1.002 9 K CA -0.556 55.778 56.287 0.079 0.000 0.885 9 K CB 1.883 34.387 32.500 0.006 0.000 1.136 9 K HN 0.489 nan 8.250 nan 0.000 0.448 10 I N 0.880 121.482 120.570 0.053 0.000 2.686 10 I HA 0.378 4.548 4.170 0.000 0.000 0.295 10 I C -0.959 175.082 176.117 -0.127 0.000 1.114 10 I CA -0.797 60.482 61.300 -0.036 0.000 1.038 10 I CB 2.227 40.181 38.000 -0.076 0.000 1.238 10 I HN 0.414 nan 8.210 nan 0.000 0.420 11 K N 6.389 126.665 120.400 -0.206 0.000 2.501 11 K HA 0.811 5.132 4.320 0.000 0.000 0.252 11 K C -1.966 174.529 176.600 -0.175 0.000 0.934 11 K CA -0.572 55.635 56.287 -0.133 0.000 0.797 11 K CB 2.554 35.019 32.500 -0.059 0.000 1.270 11 K HN 0.544 nan 8.250 nan 0.000 0.431 12 L N -0.157 121.028 121.223 -0.063 0.000 2.671 12 L HA 0.691 5.031 4.340 0.000 0.000 0.259 12 L C -1.623 175.320 176.870 0.122 0.000 1.021 12 L CA -0.847 54.029 54.840 0.060 0.000 0.871 12 L CB 2.067 44.226 42.059 0.167 0.000 1.472 12 L HN 0.651 nan 8.230 nan 0.000 0.410 13 R N 2.217 122.820 120.500 0.171 0.000 2.533 13 R HA 0.732 5.072 4.340 0.000 0.000 0.288 13 R C -1.827 174.583 176.300 0.183 0.000 1.039 13 R CA -0.660 55.535 56.100 0.159 0.000 0.909 13 R CB 1.816 32.174 30.300 0.097 0.000 1.195 13 R HN 1.009 nan 8.270 nan 0.000 0.438 14 M N 3.726 123.463 119.600 0.229 0.000 2.294 14 M HA 0.424 4.904 4.480 0.000 0.000 0.335 14 M C -1.360 174.977 176.300 0.061 0.000 1.079 14 M CA -0.279 55.126 55.300 0.175 0.000 0.982 14 M CB 1.803 34.576 32.600 0.290 0.000 1.651 14 M HN 0.637 nan 8.290 nan 0.000 0.437 15 E N 3.017 123.189 120.200 -0.047 0.000 2.210 15 E HA 0.758 5.108 4.350 0.000 0.000 0.266 15 E C -0.630 175.795 176.600 -0.292 0.000 0.883 15 E CA -0.721 55.583 56.400 -0.161 0.000 0.761 15 E CB 2.441 32.086 29.700 -0.091 0.000 1.156 15 E HN 0.957 nan 8.360 nan 0.000 0.412 16 G N 0.856 109.274 108.800 -0.637 0.000 2.561 16 G HA2 0.753 4.713 3.960 0.000 0.000 0.310 16 G HA3 0.753 4.713 3.960 0.000 0.000 0.310 16 G C -1.763 172.745 174.900 -0.654 0.000 1.292 16 G CA -0.149 44.584 45.100 -0.612 0.000 0.811 16 G HN 0.594 nan 8.290 nan 0.000 0.482 17 A N -1.475 121.271 122.820 -0.124 0.000 2.589 17 A HA 0.752 5.072 4.320 0.000 0.000 0.296 17 A C -1.764 176.042 177.584 0.370 0.000 1.062 17 A CA -0.437 51.722 52.037 0.204 0.000 0.686 17 A CB 1.817 20.863 19.000 0.078 0.000 1.282 17 A HN 1.609 nan 8.150 nan 0.000 0.404 18 V N 2.504 122.625 119.914 0.345 0.000 2.525 18 V HA 0.413 4.533 4.120 0.000 0.000 0.299 18 V C -0.151 176.073 176.094 0.217 0.000 1.034 18 V CA -0.541 61.848 62.300 0.149 0.000 0.863 18 V CB 1.398 32.996 31.823 -0.375 0.000 0.999 18 V HN 1.018 nan 8.190 nan 0.000 0.423 19 N N 3.935 122.753 118.700 0.196 0.000 2.735 19 N HA -0.209 4.531 4.740 0.000 0.000 0.248 19 N C 1.145 176.706 175.510 0.084 0.000 1.083 19 N CA 1.869 55.026 53.050 0.178 0.000 0.703 19 N CB -1.126 37.510 38.487 0.249 0.000 1.005 19 N HN 1.565 nan 8.380 nan 0.000 0.550 20 G N -2.017 106.794 108.800 0.019 0.000 2.176 20 G HA2 -0.335 3.625 3.960 0.000 0.000 0.253 20 G HA3 -0.335 3.625 3.960 0.000 0.000 0.253 20 G C -0.237 174.528 174.900 -0.224 0.000 0.979 20 G CA 0.506 45.529 45.100 -0.127 0.000 0.641 20 G HN 0.716 nan 8.290 nan 0.000 0.530 21 H N 2.032 121.188 119.070 0.143 0.000 2.597 21 H HA 0.478 5.034 4.556 0.000 0.000 0.303 21 H C -2.007 173.480 175.328 0.265 0.000 1.057 21 H CA -1.272 54.883 56.048 0.179 0.000 1.261 21 H CB 1.678 31.552 29.762 0.186 0.000 1.397 21 H HN 0.211 nan 8.280 nan 0.000 0.461 22 P HA 0.105 nan 4.420 nan 0.000 0.272 22 P C -0.818 176.682 177.300 0.334 0.000 1.230 22 P CA -0.144 63.070 63.100 0.191 0.000 0.788 22 P CB 1.050 32.795 31.700 0.075 0.000 0.949 23 F N -1.890 118.147 119.950 0.145 0.000 2.773 23 F HA 0.797 5.324 4.527 0.000 0.000 0.314 23 F C -2.078 173.795 175.800 0.121 0.000 1.160 23 F CA -1.430 56.654 58.000 0.139 0.000 0.920 23 F CB 0.795 39.904 39.000 0.181 0.000 1.323 23 F HN 0.507 nan 8.300 nan 0.000 0.457 24 A N 1.770 124.757 122.820 0.278 0.000 2.486 24 A HA 0.872 5.192 4.320 0.000 0.000 0.300 24 A C -1.693 176.065 177.584 0.291 0.000 1.048 24 A CA -0.714 51.428 52.037 0.176 0.000 0.696 24 A CB 1.400 20.458 19.000 0.096 0.000 1.278 24 A HN 0.834 nan 8.150 nan 0.000 0.405 25 I N 1.178 121.926 120.570 0.296 0.000 2.619 25 I HA 0.410 4.581 4.170 0.000 0.000 0.292 25 I C -0.427 175.824 176.117 0.222 0.000 1.100 25 I CA -0.294 61.184 61.300 0.297 0.000 1.043 25 I CB 2.527 40.803 38.000 0.461 0.000 1.239 25 I HN 0.751 nan 8.210 nan 0.000 0.420 26 E N 2.761 123.039 120.200 0.129 0.000 2.263 26 E HA 0.808 5.158 4.350 0.000 0.000 0.264 26 E C -0.562 176.046 176.600 0.012 0.000 0.923 26 E CA -0.880 55.569 56.400 0.082 0.000 0.802 26 E CB 2.891 32.627 29.700 0.061 0.000 1.228 26 E HN 0.778 nan 8.360 nan 0.000 0.417 27 G N -0.141 108.655 108.800 -0.006 0.000 2.677 27 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 27 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 27 G C -1.315 173.551 174.900 -0.057 0.000 1.435 27 G CA -0.583 44.480 45.100 -0.062 0.000 0.826 27 G HN 0.423 nan 8.290 nan 0.000 0.491 28 V N -1.710 118.163 119.914 -0.068 0.000 2.925 28 V HA 1.071 5.191 4.120 0.000 0.000 0.311 28 V C 0.199 176.247 176.094 -0.077 0.000 1.104 28 V CA 0.064 62.325 62.300 -0.066 0.000 0.954 28 V CB 1.414 33.210 31.823 -0.046 0.000 1.022 28 V HN 1.988 nan 8.190 nan 0.000 0.427 29 G N 2.202 110.956 108.800 -0.077 0.000 2.619 29 G HA2 0.823 4.783 3.960 0.000 0.000 0.305 29 G HA3 0.823 4.783 3.960 0.000 0.000 0.305 29 G C -1.471 173.387 174.900 -0.071 0.000 1.330 29 G CA -0.268 44.777 45.100 -0.092 0.000 0.789 29 G HN 1.903 nan 8.290 nan 0.000 0.487 30 L N -3.014 118.144 121.223 -0.108 0.000 2.540 30 L HA 1.014 5.355 4.340 0.000 0.000 0.256 30 L C -0.217 176.556 176.870 -0.160 0.000 1.001 30 L CA -0.705 54.099 54.840 -0.061 0.000 0.843 30 L CB 1.815 43.856 42.059 -0.030 0.000 1.436 30 L HN 1.529 nan 8.230 nan 0.000 0.410 31 G N 0.600 109.372 108.800 -0.046 0.000 2.559 31 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 31 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 31 G C -2.066 172.991 174.900 0.261 0.000 1.424 31 G CA -0.886 44.153 45.100 -0.101 0.000 0.786 31 G HN 0.564 nan 8.290 nan 0.000 0.485 32 K N 1.505 122.071 120.400 0.277 0.000 2.473 32 K HA 0.307 4.628 4.320 0.000 0.000 0.246 32 K C -2.018 174.785 176.600 0.339 0.000 1.011 32 K CA -1.674 54.785 56.287 0.287 0.000 0.984 32 K CB 2.871 35.492 32.500 0.201 0.000 1.250 32 K HN 0.067 nan 8.250 nan 0.000 0.454 33 P HA -0.182 nan 4.420 nan 0.000 0.216 33 P C 0.520 177.726 177.300 -0.157 0.000 1.154 33 P CA 1.414 64.426 63.100 -0.145 0.000 0.865 33 P CB 0.119 31.479 31.700 -0.567 0.000 0.789 34 F N -0.844 119.195 119.950 0.149 0.000 2.558 34 F HA -0.038 4.489 4.527 0.000 0.000 0.298 34 F C 2.035 177.923 175.800 0.147 0.000 1.119 34 F CA 0.649 58.728 58.000 0.133 0.000 1.451 34 F CB -0.357 38.703 39.000 0.101 0.000 1.091 34 F HN -0.095 nan 8.300 nan 0.000 0.563 35 E N -0.264 120.113 120.200 0.295 0.000 2.452 35 E HA 0.152 4.502 4.350 0.000 0.000 0.197 35 E C 1.789 178.547 176.600 0.264 0.000 1.022 35 E CA 0.693 57.241 56.400 0.247 0.000 0.890 35 E CB 0.040 29.858 29.700 0.198 0.000 0.918 35 E HN 0.280 nan 8.360 nan 0.000 0.496 36 G N 2.188 111.148 108.800 0.267 0.000 2.221 36 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 36 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 36 G C -0.014 175.081 174.900 0.325 0.000 1.041 36 G CA 0.674 45.941 45.100 0.279 0.000 0.807 36 G HN 0.193 nan 8.290 nan 0.000 0.502 37 K N -0.173 120.382 120.400 0.258 0.000 2.318 37 K HA 0.692 5.013 4.320 0.000 0.000 0.249 37 K C 0.143 176.724 176.600 -0.032 0.000 0.942 37 K CA -0.712 55.661 56.287 0.143 0.000 0.808 37 K CB 1.778 34.328 32.500 0.084 0.000 1.189 37 K HN 0.577 nan 8.250 nan 0.000 0.428 38 Q N -0.539 119.175 119.800 -0.143 0.000 2.522 38 Q HA 0.602 4.942 4.340 0.000 0.000 0.285 38 Q C -1.568 174.235 176.000 -0.329 0.000 0.982 38 Q CA -1.066 54.502 55.803 -0.391 0.000 0.805 38 Q CB 2.030 30.293 28.738 -0.791 0.000 1.457 38 Q HN 0.624 nan 8.270 nan 0.000 0.394 39 S N 0.916 116.376 115.700 -0.400 0.000 2.550 39 S HA 0.864 5.334 4.470 0.000 0.000 0.270 39 S C -0.687 173.724 174.600 -0.314 0.000 1.145 39 S CA -0.766 57.111 58.200 -0.538 0.000 0.852 39 S CB 1.698 64.310 63.200 -0.981 0.000 1.119 39 S HN 0.977 nan 8.310 nan 0.000 0.465 40 M N 0.327 119.787 119.600 -0.234 0.000 2.578 40 M HA 0.663 5.143 4.480 0.000 0.000 0.276 40 M C -2.387 173.853 176.300 -0.100 0.000 1.245 40 M CA -0.656 54.562 55.300 -0.136 0.000 0.871 40 M CB 2.086 34.630 32.600 -0.092 0.000 1.722 40 M HN 0.437 nan 8.290 nan 0.000 0.473 41 D N 2.847 123.194 120.400 -0.090 0.000 2.344 41 D HA 0.666 5.306 4.640 0.000 0.000 0.239 41 D C -1.251 174.991 176.300 -0.098 0.000 1.064 41 D CA -0.156 53.799 54.000 -0.074 0.000 0.829 41 D CB 2.403 43.170 40.800 -0.055 0.000 1.129 41 D HN 0.544 nan 8.370 nan 0.000 0.506 42 L N 1.945 123.101 121.223 -0.112 0.000 2.329 42 L HA 0.485 4.825 4.340 0.000 0.000 0.279 42 L C 0.225 177.069 176.870 -0.044 0.000 1.014 42 L CA -0.684 54.072 54.840 -0.139 0.000 0.814 42 L CB 1.614 43.517 42.059 -0.260 0.000 1.257 42 L HN -0.027 nan 8.230 nan 0.000 0.424 43 K N 2.218 122.615 120.400 -0.004 0.000 2.507 43 K HA 0.477 4.797 4.320 0.000 0.000 0.252 43 K C -1.224 175.434 176.600 0.097 0.000 0.943 43 K CA -0.773 55.538 56.287 0.039 0.000 0.808 43 K CB 2.683 35.196 32.500 0.021 0.000 1.142 43 K HN 0.210 nan 8.250 nan 0.000 0.426 44 V N 4.730 124.719 119.914 0.125 0.000 2.479 44 V HA 0.012 4.132 4.120 0.000 0.000 0.281 44 V C 0.866 177.032 176.094 0.120 0.000 1.031 44 V CA 0.162 62.558 62.300 0.160 0.000 1.038 44 V CB 0.702 32.613 31.823 0.147 0.000 0.981 44 V HN 0.702 nan 8.190 nan 0.000 0.478 45 K N 3.018 123.499 120.400 0.135 0.000 2.313 45 K HA 0.298 4.618 4.320 0.000 0.000 0.197 45 K C 0.403 177.064 176.600 0.103 0.000 1.061 45 K CA 0.530 56.878 56.287 0.101 0.000 0.980 45 K CB 0.639 33.194 32.500 0.092 0.000 0.888 45 K HN 0.713 nan 8.250 nan 0.000 0.502 46 E N -0.961 119.322 120.200 0.139 0.000 2.314 46 E HA 0.458 4.808 4.350 0.000 0.000 0.272 46 E C -0.258 176.457 176.600 0.192 0.000 0.884 46 E CA -0.298 56.184 56.400 0.136 0.000 0.753 46 E CB 2.089 31.860 29.700 0.118 0.000 1.213 46 E HN 0.195 nan 8.360 nan 0.000 0.432 47 G N 1.627 110.523 108.800 0.160 0.000 2.159 47 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 47 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 47 G C 0.464 175.429 174.900 0.108 0.000 0.977 47 G CA -0.170 45.039 45.100 0.183 0.000 0.652 47 G HN 0.744 nan 8.290 nan 0.000 0.531 48 G N 0.517 109.363 108.800 0.076 0.000 2.476 48 G HA2 0.641 4.601 3.960 0.000 0.000 0.269 48 G HA3 0.641 4.601 3.960 0.000 0.000 0.269 48 G C -1.121 173.784 174.900 0.008 0.000 1.195 48 G CA -0.257 44.857 45.100 0.023 0.000 0.843 48 G HN 0.380 nan 8.290 nan 0.000 0.545 49 P HA 0.229 nan 4.420 nan 0.000 0.281 49 P C 0.001 177.223 177.300 -0.131 0.000 1.252 49 P CA -0.429 62.639 63.100 -0.052 0.000 0.778 49 P CB 1.235 32.911 31.700 -0.040 0.000 0.895 50 L N 5.802 126.882 121.223 -0.238 0.000 2.559 50 L HA 0.018 4.359 4.340 0.000 0.000 0.274 50 L C -0.915 175.649 176.870 -0.511 0.000 1.205 50 L CA -0.972 53.543 54.840 -0.542 0.000 0.907 50 L CB -0.029 41.437 42.059 -0.990 0.000 1.153 50 L HN 0.329 nan 8.230 nan 0.000 0.490 51 P HA 0.043 nan 4.420 nan 0.000 0.256 51 P C -0.632 176.580 177.300 -0.148 0.000 1.384 51 P CA 0.244 63.223 63.100 -0.202 0.000 0.879 51 P CB -0.134 31.510 31.700 -0.094 0.000 1.403 52 F N -2.324 117.482 119.950 -0.241 0.000 2.629 52 F HA 0.796 5.323 4.527 0.000 0.000 0.316 52 F C -0.587 175.010 175.800 -0.339 0.000 1.081 52 F CA -2.391 55.429 58.000 -0.300 0.000 0.954 52 F CB 0.414 39.202 39.000 -0.353 0.000 1.337 52 F HN -0.214 nan 8.300 nan 0.000 0.474 53 A N 1.390 124.148 122.820 -0.102 0.000 2.515 53 A HA 0.081 4.401 4.320 0.000 0.000 0.263 53 A C 0.400 177.915 177.584 -0.115 0.000 1.096 53 A CA -0.110 51.805 52.037 -0.204 0.000 0.769 53 A CB -0.962 17.924 19.000 -0.191 0.000 1.040 53 A HN 0.984 nan 8.150 nan 0.000 0.505 54 Y N 1.871 121.900 120.300 -0.451 0.000 2.315 54 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 54 Y C 1.625 177.508 175.900 -0.029 0.000 1.154 54 Y CA 2.323 60.247 58.100 -0.293 0.000 1.229 54 Y CB 0.178 38.354 38.460 -0.473 0.000 0.980 54 Y HN 0.794 nan 8.280 nan 0.000 0.540 55 D N 0.419 120.879 120.400 0.099 0.000 2.182 55 D HA -0.221 4.419 4.640 0.000 0.000 0.201 55 D C 2.090 178.628 176.300 0.397 0.000 0.986 55 D CA 1.808 55.914 54.000 0.175 0.000 0.847 55 D CB -0.478 40.219 40.800 -0.172 0.000 0.942 55 D HN 0.686 nan 8.370 nan 0.000 0.467 56 I N -2.162 118.565 120.570 0.260 0.000 2.916 56 I HA -0.122 4.048 4.170 0.000 0.000 0.267 56 I C 1.728 178.047 176.117 0.336 0.000 1.263 56 I CA 0.890 62.463 61.300 0.455 0.000 1.471 56 I CB -0.214 37.920 38.000 0.223 0.000 1.089 56 I HN -0.094 nan 8.210 nan 0.000 0.468 57 L N 0.957 122.202 121.223 0.038 0.000 2.408 57 L HA 0.031 4.371 4.340 0.000 0.000 0.215 57 L C 2.797 179.641 176.870 -0.043 0.000 1.081 57 L CA 0.965 55.628 54.840 -0.294 0.000 0.840 57 L CB -0.717 40.982 42.059 -0.600 0.000 1.002 57 L HN 0.359 nan 8.230 nan 0.000 0.468 58 T N -2.602 112.158 114.554 0.342 0.000 2.699 58 T HA -0.261 4.089 4.350 0.000 0.000 0.268 58 T C 1.846 176.768 174.700 0.370 0.000 1.036 58 T CA 2.069 64.479 62.100 0.517 0.000 1.147 58 T CB -1.051 68.179 68.868 0.603 0.000 0.862 58 T HN 0.442 nan 8.240 nan 0.000 0.446 59 T N -0.669 114.038 114.554 0.254 0.000 3.113 59 T HA 0.134 4.484 4.350 0.000 0.000 0.263 59 T C 1.809 176.584 174.700 0.125 0.000 1.143 59 T CA 0.537 62.706 62.100 0.117 0.000 1.090 59 T CB -0.557 68.329 68.868 0.031 0.000 0.922 59 T HN 0.311 nan 8.240 nan 0.000 0.521 60 V N -0.265 119.739 119.914 0.151 0.000 2.599 60 V HA 0.250 4.370 4.120 0.000 0.000 0.245 60 V C 1.263 177.507 176.094 0.251 0.000 1.046 60 V CA 0.345 62.795 62.300 0.251 0.000 1.065 60 V CB -0.607 31.308 31.823 0.153 0.000 0.703 60 V HN 0.444 nan 8.190 nan 0.000 0.464 66 R N 1.837 122.220 120.500 -0.194 0.000 2.357 66 R HA 0.163 4.503 4.340 0.000 0.000 0.202 66 R C 1.369 177.371 176.300 -0.496 0.000 1.047 66 R CA 0.564 56.288 56.100 -0.628 0.000 1.034 66 R CB -0.433 28.821 30.300 -1.744 0.000 0.875 66 R HN 0.444 nan 8.270 nan 0.000 0.473 67 V N -0.202 119.548 119.914 -0.273 0.000 2.759 67 V HA -0.046 4.074 4.120 0.000 0.000 0.256 67 V C 0.188 176.061 176.094 -0.369 0.000 1.080 67 V CA 1.118 63.253 62.300 -0.275 0.000 1.101 67 V CB -0.244 31.317 31.823 -0.437 0.000 0.698 67 V HN 0.189 nan 8.190 nan 0.000 0.477 68 F N 1.249 121.150 119.950 -0.082 0.000 2.606 68 F HA 0.620 5.147 4.527 0.000 0.000 0.347 68 F C 0.319 176.126 175.800 0.011 0.000 1.207 68 F CA 0.283 58.270 58.000 -0.022 0.000 1.306 68 F CB 0.071 39.080 39.000 0.016 0.000 1.657 68 F HN 0.137 nan 8.300 nan 0.000 0.606 69 A N 1.896 124.808 122.820 0.154 0.000 2.488 69 A HA 0.403 4.723 4.320 0.000 0.000 0.295 69 A C -0.805 176.892 177.584 0.189 0.000 1.045 69 A CA -0.998 51.112 52.037 0.122 0.000 0.703 69 A CB 1.083 20.132 19.000 0.082 0.000 1.271 69 A HN 0.344 nan 8.150 nan 0.000 0.400 70 K N 2.554 123.025 120.400 0.118 0.000 2.294 70 K HA 0.286 4.606 4.320 0.000 0.000 0.288 70 K C -1.489 175.166 176.600 0.092 0.000 1.072 70 K CA 0.237 56.617 56.287 0.156 0.000 0.960 70 K CB -0.041 32.544 32.500 0.142 0.000 1.043 70 K HN 0.610 nan 8.250 nan 0.000 0.455 71 Y N 4.924 125.280 120.300 0.093 0.000 2.326 71 Y HA 0.259 4.809 4.550 0.000 0.000 0.337 71 Y C -1.766 174.178 175.900 0.074 0.000 1.023 71 Y CA -2.044 56.093 58.100 0.063 0.000 1.143 71 Y CB 1.090 39.577 38.460 0.045 0.000 1.183 71 Y HN 0.630 nan 8.280 nan 0.000 0.485 72 P HA 0.114 nan 4.420 nan 0.000 0.272 72 P C 0.195 177.569 177.300 0.124 0.000 1.240 72 P CA -0.240 62.928 63.100 0.112 0.000 0.791 72 P CB 0.849 32.593 31.700 0.073 0.000 0.978 73 E N 0.731 120.984 120.200 0.089 0.000 2.204 73 E HA -0.174 4.176 4.350 0.000 0.000 0.194 73 E C 1.191 177.826 176.600 0.059 0.000 0.989 73 E CA 0.922 57.364 56.400 0.071 0.000 0.824 73 E CB -0.295 29.435 29.700 0.049 0.000 0.756 73 E HN 0.486 nan 8.360 nan 0.000 0.477 74 N N 1.033 119.767 118.700 0.057 0.000 2.449 74 N HA -0.040 4.700 4.740 0.000 0.000 0.191 74 N C 0.149 175.684 175.510 0.041 0.000 1.161 74 N CA 0.381 53.458 53.050 0.046 0.000 0.863 74 N CB 0.167 38.682 38.487 0.047 0.000 0.980 74 N HN 0.123 nan 8.380 nan 0.000 0.458 75 I N 0.853 121.456 120.570 0.054 0.000 2.436 75 I HA 0.225 4.395 4.170 0.000 0.000 0.289 75 I C -0.312 175.822 176.117 0.029 0.000 1.010 75 I CA -1.264 60.051 61.300 0.025 0.000 1.098 75 I CB 2.609 40.612 38.000 0.004 0.000 1.266 75 I HN -0.302 nan 8.210 nan 0.000 0.434 76 V N 4.608 124.492 119.914 -0.050 0.000 2.540 76 V HA -0.054 4.066 4.120 0.000 0.000 0.297 76 V C 0.296 176.249 176.094 -0.235 0.000 1.024 76 V CA 0.393 62.636 62.300 -0.095 0.000 1.105 76 V CB 0.591 32.369 31.823 -0.074 0.000 0.938 76 V HN 0.656 nan 8.190 nan 0.000 0.482 77 D N 3.794 123.999 120.400 -0.326 0.000 2.479 77 D HA 0.089 4.729 4.640 0.000 0.000 0.218 77 D C 0.560 176.584 176.300 -0.461 0.000 1.131 77 D CA -0.353 53.242 54.000 -0.674 0.000 0.916 77 D CB 0.510 40.994 40.800 -0.527 0.000 1.022 77 D HN 0.582 nan 8.370 nan 0.000 0.515 78 Y N 3.737 123.619 120.300 -0.697 0.000 2.207 78 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 78 Y C 1.120 176.515 175.900 -0.841 0.000 1.156 78 Y CA 1.744 59.385 58.100 -0.765 0.000 1.182 78 Y CB -0.075 37.784 38.460 -1.000 0.000 0.979 78 Y HN 0.323 nan 8.280 nan 0.000 0.521 79 F N 0.044 119.776 119.950 -0.364 0.000 2.128 79 F HA -0.059 4.468 4.527 0.000 0.000 0.295 79 F C 2.256 177.970 175.800 -0.143 0.000 1.100 79 F CA 1.422 59.172 58.000 -0.416 0.000 1.260 79 F CB -0.712 38.040 39.000 -0.414 0.000 1.009 79 F HN -0.207 nan 8.300 nan 0.000 0.476 80 K N 0.124 120.537 120.400 0.021 0.000 2.211 80 K HA -0.157 4.163 4.320 0.000 0.000 0.203 80 K C 1.990 178.643 176.600 0.089 0.000 1.050 80 K CA 1.052 57.397 56.287 0.097 0.000 0.945 80 K CB -0.296 32.201 32.500 -0.005 0.000 0.732 80 K HN 0.404 nan 8.250 nan 0.000 0.451 81 Q N 0.273 120.022 119.800 -0.085 0.000 2.167 81 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 81 Q C 2.176 178.080 176.000 -0.160 0.000 0.970 81 Q CA 1.616 57.344 55.803 -0.125 0.000 0.855 81 Q CB 0.027 28.630 28.738 -0.225 0.000 0.911 81 Q HN 0.345 nan 8.270 nan 0.000 0.438 82 S N -0.286 115.245 115.700 -0.282 0.000 2.442 82 S HA -0.086 4.384 4.470 0.000 0.000 0.236 82 S C 0.541 174.931 174.600 -0.349 0.000 1.007 82 S CA 0.269 58.232 58.200 -0.394 0.000 0.965 82 S CB -0.272 62.596 63.200 -0.553 0.000 0.773 82 S HN 0.099 nan 8.310 nan 0.000 0.504 83 F N 2.676 122.635 119.950 0.015 0.000 2.378 83 F HA 0.386 4.914 4.527 0.000 0.000 0.319 83 F C -0.882 174.931 175.800 0.022 0.000 1.155 83 F CA -2.201 55.836 58.000 0.061 0.000 1.157 83 F CB 0.402 39.474 39.000 0.119 0.000 1.252 83 F HN -0.088 nan 8.300 nan 0.000 0.550 84 P HA -0.089 nan 4.420 nan 0.000 0.233 84 P C 0.571 177.983 177.300 0.188 0.000 1.167 84 P CA 1.121 64.385 63.100 0.273 0.000 0.770 84 P CB 0.210 31.998 31.700 0.147 0.000 0.837 85 E N 0.353 120.573 120.200 0.033 0.000 2.110 85 E HA 0.099 4.449 4.350 0.000 0.000 0.193 85 E C 1.433 177.963 176.600 -0.118 0.000 0.988 85 E CA 1.377 57.758 56.400 -0.033 0.000 0.804 85 E CB -0.764 28.897 29.700 -0.066 0.000 0.745 85 E HN 0.360 nan 8.360 nan 0.000 0.458 86 G N -0.768 107.777 108.800 -0.425 0.000 2.627 86 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 86 G HA3 -0.098 3.862 3.960 0.000 0.000 0.214 86 G C -0.871 173.827 174.900 -0.336 0.000 1.331 86 G CA -0.403 44.239 45.100 -0.764 0.000 0.891 86 G HN 0.367 nan 8.290 nan 0.000 0.539 87 Y N -1.975 118.134 120.300 -0.320 0.000 2.725 87 Y HA 0.859 5.410 4.550 0.000 0.000 0.333 87 Y C -0.079 175.849 175.900 0.048 0.000 1.242 87 Y CA -0.439 57.605 58.100 -0.093 0.000 1.059 87 Y CB 0.955 39.403 38.460 -0.019 0.000 1.306 87 Y HN 1.929 nan 8.280 nan 0.000 0.454 88 S N 1.031 116.777 115.700 0.078 0.000 2.632 88 S HA 0.851 5.321 4.470 0.000 0.000 0.289 88 S C -1.552 173.189 174.600 0.236 0.000 1.115 88 S CA -0.601 57.557 58.200 -0.071 0.000 0.889 88 S CB 2.167 65.322 63.200 -0.077 0.000 1.116 88 S HN 1.475 nan 8.310 nan 0.000 0.486 89 W N 0.121 121.425 121.300 0.006 0.000 3.107 89 W HA 0.764 5.424 4.660 0.000 0.000 0.331 89 W C -1.643 174.810 176.519 -0.109 0.000 1.204 89 W CA -0.772 56.569 57.345 -0.007 0.000 1.184 89 W CB 0.805 30.293 29.460 0.046 0.000 1.421 89 W HN 0.743 nan 8.180 nan 0.000 0.544 90 E N 1.894 122.258 120.200 0.274 0.000 2.288 90 E HA 0.635 4.985 4.350 0.000 0.000 0.268 90 E C -1.174 175.529 176.600 0.172 0.000 0.885 90 E CA -1.102 55.379 56.400 0.135 0.000 0.767 90 E CB 3.480 33.180 29.700 0.000 0.000 1.220 90 E HN 0.391 nan 8.360 nan 0.000 0.427 91 R N 1.154 121.726 120.500 0.120 0.000 2.604 91 R HA 0.424 4.764 4.340 0.000 0.000 0.270 91 R C -1.706 174.519 176.300 -0.126 0.000 1.052 91 R CA -0.446 55.630 56.100 -0.039 0.000 0.902 91 R CB 2.105 32.353 30.300 -0.087 0.000 1.233 91 R HN 0.500 nan 8.270 nan 0.000 0.455 92 S N 3.915 119.515 115.700 -0.167 0.000 2.473 92 S HA 0.566 5.036 4.470 0.000 0.000 0.307 92 S C -0.736 173.732 174.600 -0.219 0.000 1.094 92 S CA -0.671 57.428 58.200 -0.167 0.000 1.070 92 S CB 0.857 63.990 63.200 -0.112 0.000 1.019 92 S HN 0.559 nan 8.310 nan 0.000 0.480 93 M N 4.773 124.235 119.600 -0.230 0.000 2.043 93 M HA 0.317 4.797 4.480 0.000 0.000 0.322 93 M C -0.366 175.853 176.300 -0.136 0.000 0.962 93 M CA -0.160 54.985 55.300 -0.258 0.000 0.927 93 M CB 1.062 33.438 32.600 -0.373 0.000 1.466 93 M HN 0.620 nan 8.290 nan 0.000 0.412 94 N N 2.460 121.083 118.700 -0.128 0.000 2.500 94 N HA 0.284 5.024 4.740 0.000 0.000 0.236 94 N C -1.483 173.950 175.510 -0.128 0.000 1.022 94 N CA -0.378 52.625 53.050 -0.078 0.000 0.935 94 N CB 0.721 39.178 38.487 -0.049 0.000 1.147 94 N HN 0.426 nan 8.380 nan 0.000 0.512 95 Y N 1.150 121.446 120.300 -0.007 0.000 2.336 95 Y HA 0.023 4.573 4.550 0.000 0.000 0.331 95 Y C 1.829 177.705 175.900 -0.041 0.000 1.211 95 Y CA -0.259 57.807 58.100 -0.056 0.000 1.346 95 Y CB 0.863 39.341 38.460 0.030 0.000 1.271 95 Y HN 0.583 nan 8.280 nan 0.000 0.538 96 E N -0.104 120.136 120.200 0.067 0.000 2.265 96 E HA -0.217 4.133 4.350 0.000 0.000 0.196 96 E C 0.321 177.026 176.600 0.175 0.000 0.996 96 E CA 1.521 57.985 56.400 0.108 0.000 0.832 96 E CB -0.174 29.587 29.700 0.102 0.000 0.756 96 E HN 0.757 nan 8.360 nan 0.000 0.491 97 D N -0.467 120.104 120.400 0.285 0.000 2.358 97 D HA 0.124 4.764 4.640 0.000 0.000 0.224 97 D C 1.253 177.626 176.300 0.121 0.000 1.123 97 D CA 0.342 54.476 54.000 0.224 0.000 0.833 97 D CB 0.507 41.480 40.800 0.288 0.000 0.946 97 D HN 0.341 nan 8.370 nan 0.000 0.505 98 G N -0.627 108.221 108.800 0.080 0.000 2.213 98 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 98 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 98 G C 0.704 175.526 174.900 -0.130 0.000 0.991 98 G CA -0.129 44.965 45.100 -0.010 0.000 0.629 98 G HN 0.774 nan 8.290 nan 0.000 0.517 99 G N 0.507 109.169 108.800 -0.231 0.000 2.365 99 G HA2 0.497 4.457 3.960 0.000 0.000 0.249 99 G HA3 0.497 4.457 3.960 0.000 0.000 0.249 99 G C -0.102 174.523 174.900 -0.459 0.000 1.288 99 G CA 0.156 44.715 45.100 -0.901 0.000 0.887 99 G HN 0.558 nan 8.290 nan 0.000 0.524 100 I N 1.324 121.616 120.570 -0.463 0.000 2.466 100 I HA 0.287 4.457 4.170 0.000 0.000 0.289 100 I C -0.529 175.527 176.117 -0.101 0.000 1.026 100 I CA -0.821 60.393 61.300 -0.143 0.000 1.078 100 I CB 1.369 39.292 38.000 -0.128 0.000 1.249 100 I HN 0.279 nan 8.210 nan 0.000 0.429 101 C N 5.149 124.445 119.300 -0.007 0.000 2.369 101 C HA 0.518 4.978 4.460 0.000 0.000 0.322 101 C C 0.229 175.037 174.990 -0.304 0.000 1.258 101 C CA -0.652 58.257 59.018 -0.181 0.000 1.487 101 C CB 0.828 28.520 27.740 -0.079 0.000 2.165 101 C HN 0.640 nan 8.230 nan 0.000 0.483 102 N N 1.701 120.173 118.700 -0.380 0.000 2.399 102 N HA 0.820 5.560 4.740 0.000 0.000 0.295 102 N C -0.545 174.745 175.510 -0.366 0.000 1.048 102 N CA 0.010 52.886 53.050 -0.291 0.000 0.886 102 N CB 1.899 40.264 38.487 -0.203 0.000 1.185 102 N HN 0.906 nan 8.380 nan 0.000 0.487 103 A N 0.371 123.061 122.820 -0.217 0.000 2.572 103 A HA 0.823 5.143 4.320 0.000 0.000 0.295 103 A C -0.698 176.784 177.584 -0.170 0.000 1.072 103 A CA -0.641 51.302 52.037 -0.158 0.000 0.691 103 A CB 1.180 20.183 19.000 0.004 0.000 1.291 103 A HN 0.613 nan 8.150 nan 0.000 0.404 104 T N -1.125 113.218 114.554 -0.352 0.000 2.900 104 T HA 0.700 5.050 4.350 0.000 0.000 0.303 104 T C -0.940 173.246 174.700 -0.857 0.000 1.142 104 T CA -0.717 61.045 62.100 -0.562 0.000 1.007 104 T CB 1.656 70.331 68.868 -0.322 0.000 1.156 104 T HN 0.786 nan 8.240 nan 0.000 0.490 105 N N 0.814 118.785 118.700 -1.216 0.000 2.500 105 N HA 0.314 5.054 4.740 0.000 0.000 0.291 105 N C -2.123 172.957 175.510 -0.717 0.000 1.092 105 N CA -0.456 51.968 53.050 -1.042 0.000 0.890 105 N CB 1.665 39.254 38.487 -1.496 0.000 1.466 105 N HN 0.729 nan 8.380 nan 0.000 0.507 106 D N 4.169 124.341 120.400 -0.380 0.000 2.373 106 D HA 0.338 4.979 4.640 0.000 0.000 0.227 106 D C -0.606 175.610 176.300 -0.141 0.000 1.091 106 D CA -0.217 53.641 54.000 -0.236 0.000 0.840 106 D CB 0.739 41.460 40.800 -0.132 0.000 1.060 106 D HN 0.405 nan 8.370 nan 0.000 0.502 107 I N 3.754 124.216 120.570 -0.181 0.000 2.330 107 I HA 0.283 4.454 4.170 0.000 0.000 0.289 107 I C 0.655 176.875 176.117 0.172 0.000 1.001 107 I CA -0.512 60.805 61.300 0.028 0.000 1.193 107 I CB 1.475 39.411 38.000 -0.107 0.000 1.345 107 I HN 0.336 nan 8.210 nan 0.000 0.461 108 T N 3.669 118.395 114.554 0.287 0.000 2.927 108 T HA 0.761 5.111 4.350 0.000 0.000 0.286 108 T C -0.795 174.145 174.700 0.400 0.000 1.040 108 T CA -0.878 61.392 62.100 0.284 0.000 1.010 108 T CB 2.287 71.247 68.868 0.154 0.000 1.177 108 T HN 0.296 nan 8.240 nan 0.000 0.546 109 L N 1.254 122.662 121.223 0.309 0.000 2.409 109 L HA 0.711 5.051 4.340 0.000 0.000 0.272 109 L C -1.765 175.142 176.870 0.062 0.000 0.980 109 L CA -0.356 54.585 54.840 0.169 0.000 0.826 109 L CB 1.842 44.016 42.059 0.191 0.000 1.268 109 L HN 0.890 nan 8.230 nan 0.000 0.407 110 D N 4.213 124.610 120.400 -0.005 0.000 2.462 110 D HA 0.631 5.271 4.640 0.000 0.000 0.245 110 D C 0.656 176.925 176.300 -0.052 0.000 1.122 110 D CA 0.941 54.934 54.000 -0.011 0.000 0.864 110 D CB 1.183 41.985 40.800 0.004 0.000 1.098 110 D HN 0.957 nan 8.370 nan 0.000 0.541 111 G N 4.575 113.347 108.800 -0.048 0.000 2.561 111 G HA2 -0.318 3.642 3.960 0.000 0.000 0.289 111 G HA3 -0.318 3.642 3.960 0.000 0.000 0.289 111 G C 0.512 175.342 174.900 -0.117 0.000 1.169 111 G CA 0.532 45.596 45.100 -0.060 0.000 0.980 111 G HN 0.660 nan 8.290 nan 0.000 0.550 112 D N -0.097 120.229 120.400 -0.123 0.000 2.388 112 D HA 0.355 4.995 4.640 0.000 0.000 0.221 112 D C 0.451 176.603 176.300 -0.247 0.000 1.133 112 D CA 0.420 54.311 54.000 -0.182 0.000 0.831 112 D CB -0.250 40.492 40.800 -0.097 0.000 0.962 112 D HN 0.648 nan 8.370 nan 0.000 0.502 113 C N 1.192 120.354 119.300 -0.230 0.000 2.319 113 C HA 0.513 4.973 4.460 0.000 0.000 0.323 113 C C -0.691 174.178 174.990 -0.201 0.000 1.277 113 C CA -0.780 58.128 59.018 -0.183 0.000 1.517 113 C CB -0.852 26.843 27.740 -0.075 0.000 2.206 113 C HN 0.266 nan 8.230 nan 0.000 0.486 114 Y N 5.297 125.600 120.300 0.004 0.000 2.319 114 Y HA 0.523 5.073 4.550 0.000 0.000 0.328 114 Y C 0.747 176.642 175.900 -0.008 0.000 1.133 114 Y CA -0.063 58.076 58.100 0.065 0.000 1.265 114 Y CB 0.586 39.162 38.460 0.192 0.000 1.218 114 Y HN 0.463 nan 8.280 nan 0.000 0.508 115 I N 4.244 124.971 120.570 0.261 0.000 2.406 115 I HA 0.223 4.393 4.170 0.000 0.000 0.290 115 I C -1.235 175.093 176.117 0.352 0.000 0.999 115 I CA -0.995 60.399 61.300 0.156 0.000 1.124 115 I CB 0.992 39.062 38.000 0.117 0.000 1.289 115 I HN 0.426 nan 8.210 nan 0.000 0.441 116 Y N 4.043 124.419 120.300 0.125 0.000 2.341 116 Y HA 0.396 4.946 4.550 0.000 0.000 0.337 116 Y C 0.193 176.116 175.900 0.038 0.000 1.014 116 Y CA -1.701 56.446 58.100 0.078 0.000 1.111 116 Y CB 1.212 39.746 38.460 0.123 0.000 1.194 116 Y HN 0.499 nan 8.280 nan 0.000 0.462 117 E N 4.397 124.675 120.200 0.130 0.000 2.101 117 E HA 0.507 4.857 4.350 0.000 0.000 0.260 117 E C -1.359 175.218 176.600 -0.038 0.000 0.897 117 E CA -0.210 56.216 56.400 0.043 0.000 0.744 117 E CB 0.510 30.211 29.700 0.001 0.000 1.140 117 E HN 0.635 nan 8.360 nan 0.000 0.419 118 I N 3.306 123.875 120.570 -0.002 0.000 2.493 118 I HA 0.471 4.642 4.170 0.000 0.000 0.298 118 I C -0.159 175.920 176.117 -0.063 0.000 0.998 118 I CA -0.990 60.267 61.300 -0.073 0.000 1.137 118 I CB 1.745 39.750 38.000 0.008 0.000 1.310 118 I HN 0.332 nan 8.210 nan 0.000 0.445 119 R N 5.095 125.532 120.500 -0.106 0.000 2.621 119 R HA 0.598 4.938 4.340 0.000 0.000 0.292 119 R C -2.043 174.248 176.300 -0.015 0.000 0.969 119 R CA -0.538 55.517 56.100 -0.075 0.000 0.887 119 R CB 1.299 31.534 30.300 -0.108 0.000 1.180 119 R HN 0.478 nan 8.270 nan 0.000 0.450 120 F N 3.281 123.138 119.950 -0.156 0.000 2.557 120 F HA 0.520 5.047 4.527 0.000 0.000 0.316 120 F C -1.518 174.233 175.800 -0.082 0.000 1.141 120 F CA -0.573 57.367 58.000 -0.099 0.000 0.922 120 F CB 2.041 41.015 39.000 -0.043 0.000 1.194 120 F HN 0.532 nan 8.300 nan 0.000 0.443 121 D N 4.525 124.664 120.400 -0.436 0.000 2.602 121 D HA 0.379 5.019 4.640 0.000 0.000 0.245 121 D C -0.704 175.421 176.300 -0.290 0.000 1.325 121 D CA -0.376 53.498 54.000 -0.209 0.000 0.952 121 D CB 2.102 42.818 40.800 -0.139 0.000 1.317 121 D HN 0.785 nan 8.370 nan 0.000 0.577 122 G N 0.504 109.279 108.800 -0.043 0.000 2.461 122 G HA2 0.652 4.612 3.960 0.000 0.000 0.323 122 G HA3 0.652 4.612 3.960 0.000 0.000 0.323 122 G C -0.161 174.818 174.900 0.131 0.000 1.229 122 G CA -0.595 44.564 45.100 0.099 0.000 0.941 122 G HN 0.324 nan 8.290 nan 0.000 0.477 123 V N -0.497 119.416 119.914 -0.001 0.000 3.160 123 V HA 0.696 4.816 4.120 0.000 0.000 0.310 123 V C 0.248 176.230 176.094 -0.186 0.000 1.181 123 V CA -1.208 61.076 62.300 -0.027 0.000 1.047 123 V CB 1.826 33.621 31.823 -0.048 0.000 1.068 123 V HN 0.731 nan 8.190 nan 0.000 0.441 124 N N -0.623 118.026 118.700 -0.085 0.000 2.741 124 N HA -0.187 4.553 4.740 0.000 0.000 0.250 124 N C -0.797 174.625 175.510 -0.147 0.000 1.115 124 N CA 1.128 54.113 53.050 -0.107 0.000 0.724 124 N CB -1.469 36.942 38.487 -0.126 0.000 1.090 124 N HN 0.737 nan 8.380 nan 0.000 0.558 125 F N 1.213 121.172 119.950 0.014 0.000 2.445 125 F HA 0.305 4.832 4.527 0.000 0.000 0.359 125 F C -1.418 174.386 175.800 0.007 0.000 1.101 125 F CA -1.897 56.105 58.000 0.002 0.000 1.177 125 F CB 0.565 39.544 39.000 -0.034 0.000 1.110 125 F HN -0.153 nan 8.300 nan 0.000 0.522 126 P HA 0.045 nan 4.420 nan 0.000 0.268 126 P C 0.173 177.524 177.300 0.085 0.000 1.204 126 P CA 0.138 63.297 63.100 0.100 0.000 0.768 126 P CB 0.959 32.702 31.700 0.072 0.000 0.842 127 A N 3.852 126.709 122.820 0.062 0.000 1.978 127 A HA -0.212 4.108 4.320 0.000 0.000 0.220 127 A C 1.521 179.111 177.584 0.011 0.000 1.170 127 A CA 1.917 53.978 52.037 0.040 0.000 0.636 127 A CB -1.014 18.007 19.000 0.035 0.000 0.810 127 A HN 0.704 nan 8.150 nan 0.000 0.448 128 N N -0.047 118.657 118.700 0.007 0.000 2.270 128 N HA 0.185 4.925 4.740 0.000 0.000 0.198 128 N C 0.675 176.164 175.510 -0.036 0.000 1.117 128 N CA 0.558 53.599 53.050 -0.014 0.000 0.845 128 N CB -0.679 37.804 38.487 -0.007 0.000 0.980 128 N HN 0.253 nan 8.380 nan 0.000 0.486 129 G N 1.163 109.943 108.800 -0.033 0.000 2.599 129 G HA2 0.260 4.220 3.960 0.000 0.000 0.264 129 G HA3 0.260 4.220 3.960 0.000 0.000 0.264 129 G C -1.371 173.426 174.900 -0.171 0.000 1.200 129 G CA -1.131 43.916 45.100 -0.088 0.000 0.896 129 G HN 0.017 nan 8.290 nan 0.000 0.536 130 P HA -0.069 nan 4.420 nan 0.000 0.223 130 P C 1.744 178.866 177.300 -0.297 0.000 1.151 130 P CA 0.494 63.389 63.100 -0.341 0.000 0.787 130 P CB 0.241 31.622 31.700 -0.532 0.000 0.788 131 V N -0.044 119.685 119.914 -0.308 0.000 2.302 131 V HA -0.149 3.971 4.120 0.000 0.000 0.243 131 V C 2.622 178.581 176.094 -0.226 0.000 1.036 131 V CA 1.594 63.703 62.300 -0.318 0.000 1.020 131 V CB -1.019 30.445 31.823 -0.598 0.000 0.657 131 V HN 0.003 nan 8.190 nan 0.000 0.453 132 M N -0.400 119.104 119.600 -0.161 0.000 2.296 132 M HA -0.075 4.405 4.480 0.000 0.000 0.265 132 M C 1.922 178.173 176.300 -0.082 0.000 1.064 132 M CA 1.315 56.567 55.300 -0.080 0.000 1.109 132 M CB -1.107 31.482 32.600 -0.018 0.000 1.396 132 M HN 0.410 nan 8.290 nan 0.000 0.430 133 Q N 0.251 119.991 119.800 -0.101 0.000 2.360 133 Q HA 0.075 4.415 4.340 0.000 0.000 0.202 133 Q C -0.272 175.663 176.000 -0.108 0.000 0.915 133 Q CA -0.150 55.598 55.803 -0.092 0.000 0.943 133 Q CB 0.257 28.945 28.738 -0.084 0.000 1.064 133 Q HN 0.392 nan 8.270 nan 0.000 0.511 134 K N 0.664 120.980 120.400 -0.140 0.000 3.257 134 K HA -0.223 4.097 4.320 0.000 0.000 0.270 134 K C 0.005 176.526 176.600 -0.133 0.000 0.984 134 K CA 0.372 56.563 56.287 -0.160 0.000 0.739 134 K CB -0.857 31.545 32.500 -0.163 0.000 1.351 134 K HN 0.256 nan 8.250 nan 0.000 0.463 135 R N 0.304 120.719 120.500 -0.142 0.000 2.427 135 R HA 0.010 4.350 4.340 0.000 0.000 0.262 135 R C 0.614 176.839 176.300 -0.125 0.000 0.943 135 R CA 0.459 56.486 56.100 -0.121 0.000 1.081 135 R CB 0.540 30.766 30.300 -0.124 0.000 1.166 135 R HN 0.422 nan 8.270 nan 0.000 0.534 136 T N -3.221 111.248 114.554 -0.141 0.000 2.922 136 T HA 0.289 4.639 4.350 0.000 0.000 0.285 136 T C 1.157 175.796 174.700 -0.101 0.000 1.005 136 T CA -0.753 61.266 62.100 -0.136 0.000 1.061 136 T CB 2.113 70.875 68.868 -0.177 0.000 1.007 136 T HN -0.223 nan 8.240 nan 0.000 0.502 137 V N 1.598 121.462 119.914 -0.082 0.000 2.743 137 V HA 0.353 4.473 4.120 0.000 0.000 0.237 137 V C 0.609 176.701 176.094 -0.003 0.000 1.113 137 V CA 1.082 63.365 62.300 -0.028 0.000 1.141 137 V CB -0.470 31.343 31.823 -0.018 0.000 0.873 137 V HN 1.164 nan 8.190 nan 0.000 0.486 138 K N -1.753 118.635 120.400 -0.019 0.000 2.685 138 K HA 0.202 4.522 4.320 0.000 0.000 0.290 138 K C -2.129 174.508 176.600 0.061 0.000 1.018 138 K CA -0.832 55.483 56.287 0.047 0.000 0.860 138 K CB 0.589 33.180 32.500 0.152 0.000 1.498 138 K HN 0.023 nan 8.250 nan 0.000 0.390 139 W N 1.843 123.259 121.300 0.194 0.000 2.261 139 W HA 0.240 4.900 4.660 0.000 0.000 0.323 139 W C 0.455 177.082 176.519 0.180 0.000 1.243 139 W CA -0.250 57.204 57.345 0.181 0.000 1.210 139 W CB 0.941 30.501 29.460 0.167 0.000 1.149 139 W HN 0.327 nan 8.180 nan 0.000 0.562 140 E N 2.944 123.396 120.200 0.420 0.000 2.374 140 E HA 0.205 4.555 4.350 0.000 0.000 0.260 140 E C -1.973 174.721 176.600 0.155 0.000 1.101 140 E CA -1.659 54.883 56.400 0.236 0.000 0.907 140 E CB -0.055 29.739 29.700 0.157 0.000 1.014 140 E HN 0.018 nan 8.360 nan 0.000 0.427 141 P HA 0.007 nan 4.420 nan 0.000 0.271 141 P C -0.590 176.699 177.300 -0.019 0.000 1.233 141 P CA 0.181 63.226 63.100 -0.091 0.000 0.789 141 P CB 0.627 32.128 31.700 -0.332 0.000 0.951 142 S N -0.969 114.741 115.700 0.015 0.000 2.671 142 S HA 0.710 5.180 4.470 0.000 0.000 0.277 142 S C -1.192 173.440 174.600 0.053 0.000 1.165 142 S CA -0.642 57.555 58.200 -0.004 0.000 0.822 142 S CB 1.258 64.405 63.200 -0.087 0.000 1.150 142 S HN 0.232 nan 8.310 nan 0.000 0.479 143 T N 1.333 115.912 114.554 0.041 0.000 2.906 143 T HA 0.448 4.798 4.350 0.000 0.000 0.302 143 T C -0.943 173.815 174.700 0.097 0.000 1.002 143 T CA -0.435 61.715 62.100 0.084 0.000 0.988 143 T CB 1.154 70.060 68.868 0.063 0.000 0.972 143 T HN 0.703 nan 8.240 nan 0.000 0.447 144 E N 2.542 122.821 120.200 0.132 0.000 2.283 144 E HA 0.331 4.681 4.350 0.000 0.000 0.278 144 E C -0.759 175.867 176.600 0.042 0.000 1.027 144 E CA -0.776 55.678 56.400 0.090 0.000 0.843 144 E CB 0.567 30.368 29.700 0.168 0.000 1.062 144 E HN 0.156 nan 8.360 nan 0.000 0.401 145 K N 3.655 124.062 120.400 0.011 0.000 2.263 145 K HA 0.335 4.655 4.320 0.000 0.000 0.272 145 K C -1.167 175.264 176.600 -0.281 0.000 1.033 145 K CA -0.374 55.830 56.287 -0.138 0.000 0.884 145 K CB 0.926 33.459 32.500 0.056 0.000 1.107 145 K HN 0.331 nan 8.250 nan 0.000 0.460 146 L N 4.945 125.772 121.223 -0.661 0.000 2.307 146 L HA 0.566 4.906 4.340 0.000 0.000 0.284 146 L C -0.853 175.630 176.870 -0.644 0.000 1.023 146 L CA -0.767 53.702 54.840 -0.619 0.000 0.810 146 L CB 0.580 42.190 42.059 -0.748 0.000 1.231 146 L HN 0.556 nan 8.230 nan 0.000 0.423 147 Y N 0.578 120.611 120.300 -0.446 0.000 2.581 147 Y HA 0.766 5.316 4.550 0.000 0.000 0.337 147 Y C -0.933 174.884 175.900 -0.140 0.000 1.108 147 Y CA -1.645 56.300 58.100 -0.257 0.000 1.033 147 Y CB 0.674 39.084 38.460 -0.083 0.000 1.318 147 Y HN 0.167 nan 8.280 nan 0.000 0.459 148 V N 3.029 122.933 119.914 -0.017 0.000 2.732 148 V HA 0.625 4.745 4.120 0.000 0.000 0.297 148 V C -0.285 175.819 176.094 0.017 0.000 1.060 148 V CA -0.176 62.077 62.300 -0.078 0.000 1.038 148 V CB 1.222 33.024 31.823 -0.035 0.000 1.003 148 V HN 0.805 nan 8.190 nan 0.000 0.481 149 R N 2.881 123.355 120.500 -0.043 0.000 2.523 149 R HA 0.359 4.699 4.340 0.000 0.000 0.278 149 R C -0.929 175.364 176.300 -0.012 0.000 1.150 149 R CA -0.291 55.819 56.100 0.015 0.000 0.987 149 R CB 0.726 31.047 30.300 0.035 0.000 1.232 149 R HN 0.687 nan 8.270 nan 0.000 0.424 150 D N 3.818 124.223 120.400 0.008 0.000 2.723 150 D HA -0.168 4.472 4.640 0.000 0.000 0.236 150 D C 0.702 177.003 176.300 0.000 0.000 1.138 150 D CA 2.239 56.241 54.000 0.004 0.000 0.676 150 D CB -1.156 39.646 40.800 0.002 0.000 1.069 150 D HN 1.169 nan 8.370 nan 0.000 0.430 151 G N -2.217 106.582 108.800 -0.001 0.000 2.162 151 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 151 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 151 G C 0.476 175.384 174.900 0.013 0.000 0.976 151 G CA 1.271 46.376 45.100 0.008 0.000 0.655 151 G HN 1.353 nan 8.290 nan 0.000 0.533 152 V N -3.293 116.603 119.914 -0.031 0.000 3.156 152 V HA 0.935 5.055 4.120 0.000 0.000 0.311 152 V C -0.094 175.858 176.094 -0.237 0.000 1.208 152 V CA -1.437 60.826 62.300 -0.063 0.000 1.063 152 V CB 2.031 33.853 31.823 -0.002 0.000 1.098 152 V HN 0.780 nan 8.190 nan 0.000 0.452 153 L N 1.826 122.813 121.223 -0.393 0.000 2.307 153 L HA 0.706 5.046 4.340 0.000 0.000 0.284 153 L C -0.230 176.498 176.870 -0.238 0.000 1.023 153 L CA -0.151 54.412 54.840 -0.463 0.000 0.810 153 L CB 1.249 42.772 42.059 -0.893 0.000 1.231 153 L HN 0.746 nan 8.230 nan 0.000 0.423 154 K N 3.253 123.390 120.400 -0.439 0.000 2.208 154 K HA 0.822 5.143 4.320 0.000 0.000 0.247 154 K C -0.502 175.841 176.600 -0.429 0.000 0.953 154 K CA -0.666 55.304 56.287 -0.527 0.000 0.837 154 K CB 1.983 33.890 32.500 -0.988 0.000 1.131 154 K HN 0.789 nan 8.250 nan 0.000 0.431 155 G N 1.971 110.653 108.800 -0.195 0.000 2.744 155 G HA2 0.405 4.365 3.960 0.000 0.000 0.286 155 G HA3 0.405 4.365 3.960 0.000 0.000 0.286 155 G C -1.362 173.532 174.900 -0.009 0.000 1.497 155 G CA -0.463 44.629 45.100 -0.013 0.000 1.070 155 G HN 0.324 nan 8.290 nan 0.000 0.539 156 D N 0.429 120.865 120.400 0.061 0.000 2.350 156 D HA 0.649 5.289 4.640 0.000 0.000 0.245 156 D C -0.720 175.604 176.300 0.039 0.000 1.036 156 D CA -0.385 53.662 54.000 0.079 0.000 0.848 156 D CB 2.798 43.689 40.800 0.152 0.000 1.307 156 D HN 0.387 nan 8.370 nan 0.000 0.469 157 V N 1.671 121.579 119.914 -0.009 0.000 2.891 157 V HA 0.347 4.467 4.120 0.000 0.000 0.304 157 V C -1.432 174.545 176.094 -0.195 0.000 1.171 157 V CA -0.774 61.461 62.300 -0.109 0.000 0.943 157 V CB 2.050 33.754 31.823 -0.198 0.000 1.037 157 V HN 0.497 nan 8.190 nan 0.000 0.427 158 N N 7.153 125.762 118.700 -0.153 0.000 2.415 158 N HA 0.473 5.213 4.740 0.000 0.000 0.246 158 N C -0.443 174.934 175.510 -0.222 0.000 1.078 158 N CA -0.385 52.576 53.050 -0.148 0.000 0.942 158 N CB 0.633 39.074 38.487 -0.076 0.000 1.140 158 N HN 0.545 nan 8.380 nan 0.000 0.501 159 M N 1.751 121.169 119.600 -0.304 0.000 2.598 159 M HA 0.664 5.144 4.480 0.000 0.000 0.317 159 M C -0.389 175.955 176.300 0.074 0.000 1.201 159 M CA -0.843 54.295 55.300 -0.271 0.000 0.971 159 M CB 1.645 33.762 32.600 -0.805 0.000 1.657 159 M HN 0.430 nan 8.290 nan 0.000 0.470 160 A N 2.463 125.467 122.820 0.307 0.000 2.488 160 A HA 0.746 5.066 4.320 0.000 0.000 0.295 160 A C -1.511 176.328 177.584 0.424 0.000 1.045 160 A CA -0.651 51.582 52.037 0.326 0.000 0.703 160 A CB 1.310 20.401 19.000 0.152 0.000 1.271 160 A HN 0.803 nan 8.150 nan 0.000 0.400 161 L N 2.008 123.371 121.223 0.233 0.000 2.275 161 L HA 0.466 4.806 4.340 0.000 0.000 0.288 161 L C 0.901 177.830 176.870 0.099 0.000 1.046 161 L CA -0.487 54.350 54.840 -0.005 0.000 0.805 161 L CB 1.847 43.780 42.059 -0.210 0.000 1.193 161 L HN 0.765 nan 8.230 nan 0.000 0.426 162 S N 4.141 119.853 115.700 0.019 0.000 2.549 162 S HA 0.430 4.900 4.470 0.000 0.000 0.279 162 S C -0.247 174.255 174.600 -0.163 0.000 1.321 162 S CA -0.506 57.562 58.200 -0.220 0.000 1.054 162 S CB 0.254 63.390 63.200 -0.106 0.000 0.899 162 S HN 0.392 nan 8.310 nan 0.000 0.497 163 L N 4.219 125.319 121.223 -0.204 0.000 2.344 163 L HA 0.423 4.763 4.340 0.000 0.000 0.272 163 L C 1.671 178.480 176.870 -0.102 0.000 1.035 163 L CA -0.542 54.224 54.840 -0.124 0.000 0.807 163 L CB 0.976 42.976 42.059 -0.099 0.000 1.237 163 L HN 0.800 nan 8.230 nan 0.000 0.442 164 E N 1.972 122.124 120.200 -0.080 0.000 2.070 164 E HA -0.199 4.151 4.350 0.000 0.000 0.197 164 E C 1.597 178.168 176.600 -0.048 0.000 1.004 164 E CA 1.649 58.015 56.400 -0.056 0.000 0.805 164 E CB 0.030 29.700 29.700 -0.051 0.000 0.744 164 E HN 0.915 nan 8.360 nan 0.000 0.451 165 G N -0.551 108.219 108.800 -0.050 0.000 3.088 165 G HA2 0.368 4.328 3.960 0.000 0.000 0.212 165 G HA3 0.368 4.328 3.960 0.000 0.000 0.212 165 G C 0.317 175.196 174.900 -0.036 0.000 1.173 165 G CA 0.304 45.382 45.100 -0.037 0.000 0.779 165 G HN 0.579 nan 8.290 nan 0.000 0.540 166 G N -1.930 106.837 108.800 -0.055 0.000 2.619 166 G HA2 0.507 4.467 3.960 0.000 0.000 0.686 166 G HA3 0.507 4.467 3.960 0.000 0.000 0.686 166 G C 0.404 175.261 174.900 -0.072 0.000 1.256 166 G CA -0.025 45.040 45.100 -0.058 0.000 0.826 166 G HN 2.131 nan 8.290 nan 0.000 0.619 167 G N -0.230 108.525 108.800 -0.075 0.000 2.760 167 G HA2 0.363 4.323 3.960 0.000 0.000 0.246 167 G HA3 0.363 4.323 3.960 0.000 0.000 0.246 167 G C -0.442 174.337 174.900 -0.201 0.000 1.359 167 G CA 0.787 45.876 45.100 -0.017 0.000 0.861 167 G HN 2.119 nan 8.290 nan 0.000 0.541 168 H N -1.889 117.232 119.070 0.084 0.000 2.894 168 H HA 0.669 5.225 4.556 0.000 0.000 0.368 168 H C -1.084 174.364 175.328 0.200 0.000 1.181 168 H CA -0.383 55.737 56.048 0.120 0.000 1.146 168 H CB 1.896 31.719 29.762 0.101 0.000 1.839 168 H HN 0.777 nan 8.280 nan 0.000 0.557 169 Y N 1.669 122.080 120.300 0.185 0.000 2.332 169 Y HA 0.408 4.958 4.550 0.000 0.000 0.326 169 Y C -0.934 175.102 175.900 0.228 0.000 0.978 169 Y CA -1.006 57.195 58.100 0.170 0.000 1.205 169 Y CB 0.620 39.151 38.460 0.119 0.000 1.131 169 Y HN 0.475 nan 8.280 nan 0.000 0.462 170 R N 4.063 124.585 120.500 0.037 0.000 2.459 170 R HA 0.539 4.879 4.340 0.000 0.000 0.281 170 R C -1.057 175.137 176.300 -0.178 0.000 1.050 170 R CA -0.308 55.773 56.100 -0.031 0.000 1.055 170 R CB 1.280 31.589 30.300 0.015 0.000 1.045 170 R HN 0.789 nan 8.270 nan 0.000 0.495 171 C N 2.018 121.246 119.300 -0.119 0.000 2.782 171 C HA 0.363 4.823 4.460 0.000 0.000 0.328 171 C C -1.541 173.372 174.990 -0.128 0.000 1.145 171 C CA -0.679 58.192 59.018 -0.245 0.000 1.358 171 C CB 1.561 29.046 27.740 -0.424 0.000 1.841 171 C HN 0.704 nan 8.230 nan 0.000 0.477 172 D N 4.160 124.516 120.400 -0.074 0.000 2.303 172 D HA 0.478 5.119 4.640 0.000 0.000 0.236 172 D C -0.690 175.708 176.300 0.163 0.000 1.068 172 D CA 0.028 54.027 54.000 -0.002 0.000 0.830 172 D CB 1.073 41.863 40.800 -0.016 0.000 1.109 172 D HN 0.332 nan 8.370 nan 0.000 0.496 173 F N 1.431 121.272 119.950 -0.182 0.000 2.399 173 F HA 0.392 4.919 4.527 0.000 0.000 0.334 173 F C 0.874 176.588 175.800 -0.143 0.000 1.097 173 F CA -0.728 57.157 58.000 -0.192 0.000 1.076 173 F CB 1.159 40.011 39.000 -0.246 0.000 1.162 173 F HN -0.083 nan 8.300 nan 0.000 0.495 174 K N 2.236 122.638 120.400 0.003 0.000 2.640 174 K HA 0.416 4.736 4.320 0.000 0.000 0.245 174 K C -1.054 175.466 176.600 -0.134 0.000 0.962 174 K CA -0.444 55.819 56.287 -0.041 0.000 0.896 174 K CB 1.941 34.425 32.500 -0.028 0.000 1.147 174 K HN 0.552 nan 8.250 nan 0.000 0.445 175 T N 1.073 115.504 114.554 -0.206 0.000 2.888 175 T HA 0.404 4.754 4.350 0.000 0.000 0.284 175 T C -0.291 174.149 174.700 -0.433 0.000 1.017 175 T CA -0.502 61.368 62.100 -0.383 0.000 1.022 175 T CB 1.704 70.167 68.868 -0.675 0.000 1.013 175 T HN 0.262 nan 8.240 nan 0.000 0.465 176 T N 2.820 117.143 114.554 -0.386 0.000 2.809 176 T HA 0.483 4.833 4.350 0.000 0.000 0.284 176 T C -1.228 173.352 174.700 -0.200 0.000 0.992 176 T CA -0.494 61.452 62.100 -0.256 0.000 0.957 176 T CB 0.256 69.060 68.868 -0.106 0.000 0.942 176 T HN 0.404 nan 8.240 nan 0.000 0.439 177 Y N 2.083 122.446 120.300 0.105 0.000 2.330 177 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 177 Y C 0.686 176.741 175.900 0.259 0.000 1.036 177 Y CA -0.980 57.302 58.100 0.303 0.000 1.125 177 Y CB 1.267 39.913 38.460 0.310 0.000 1.194 177 Y HN 0.333 nan 8.280 nan 0.000 0.469 178 K N 2.581 123.286 120.400 0.509 0.000 2.559 178 K HA 0.669 4.989 4.320 0.000 0.000 0.249 178 K C -0.726 176.056 176.600 0.303 0.000 0.958 178 K CA -0.710 55.784 56.287 0.346 0.000 0.901 178 K CB 1.736 34.347 32.500 0.186 0.000 1.124 178 K HN 0.758 nan 8.250 nan 0.000 0.437 179 A N 2.506 125.435 122.820 0.182 0.000 2.462 179 A HA 0.074 4.394 4.320 0.000 0.000 0.243 179 A C 0.570 178.123 177.584 -0.051 0.000 1.076 179 A CA 0.012 51.983 52.037 -0.111 0.000 0.773 179 A CB 0.261 18.935 19.000 -0.543 0.000 1.010 179 A HN 0.799 nan 8.150 nan 0.000 0.493 180 K N 0.341 120.694 120.400 -0.077 0.000 2.525 180 K HA -0.005 4.315 4.320 0.000 0.000 0.192 180 K C 0.387 176.946 176.600 -0.069 0.000 1.029 180 K CA 1.060 57.312 56.287 -0.058 0.000 1.029 180 K CB -0.103 32.361 32.500 -0.059 0.000 0.814 180 K HN 0.787 nan 8.250 nan 0.000 0.503 181 K N -1.545 118.792 120.400 -0.105 0.000 2.495 181 K HA 0.339 4.659 4.320 0.000 0.000 0.268 181 K C -0.775 175.759 176.600 -0.110 0.000 1.008 181 K CA -0.988 55.245 56.287 -0.091 0.000 0.882 181 K CB 1.516 33.962 32.500 -0.091 0.000 1.443 181 K HN -0.329 nan 8.250 nan 0.000 0.447 182 V N 2.187 122.052 119.914 -0.080 0.000 2.479 182 V HA 0.205 4.325 4.120 0.000 0.000 0.281 182 V C 0.127 176.157 176.094 -0.107 0.000 1.031 182 V CA -0.223 62.033 62.300 -0.074 0.000 1.038 182 V CB 0.352 32.149 31.823 -0.043 0.000 0.981 182 V HN 0.580 nan 8.190 nan 0.000 0.478 183 V N 2.596 122.427 119.914 -0.138 0.000 3.074 183 V HA 0.594 4.714 4.120 0.000 0.000 0.314 183 V C -0.312 175.728 176.094 -0.090 0.000 1.117 183 V CA -1.129 61.069 62.300 -0.170 0.000 1.014 183 V CB 1.809 33.417 31.823 -0.357 0.000 1.057 183 V HN 0.775 nan 8.190 nan 0.000 0.438 184 Q N 1.203 120.956 119.800 -0.078 0.000 2.337 184 Q HA 0.409 4.749 4.340 0.000 0.000 0.270 184 Q C -1.046 174.960 176.000 0.010 0.000 1.002 184 Q CA -0.189 55.595 55.803 -0.032 0.000 0.888 184 Q CB 0.765 29.479 28.738 -0.040 0.000 1.222 184 Q HN 0.755 nan 8.270 nan 0.000 0.400 185 L N 7.049 128.290 121.223 0.031 0.000 2.312 185 L HA 0.502 4.842 4.340 0.000 0.000 0.281 185 L C -1.843 175.032 176.870 0.008 0.000 1.070 185 L CA -2.046 52.821 54.840 0.045 0.000 0.805 185 L CB 0.950 43.023 42.059 0.024 0.000 1.174 185 L HN 0.651 nan 8.230 nan 0.000 0.434 186 P HA 0.230 nan 4.420 nan 0.000 0.278 186 P C -1.178 176.155 177.300 0.054 0.000 1.258 186 P CA -0.602 62.500 63.100 0.004 0.000 0.811 186 P CB 1.296 32.991 31.700 -0.009 0.000 1.063 187 D N -0.367 120.080 120.400 0.078 0.000 2.411 187 D HA 0.113 4.753 4.640 0.000 0.000 0.251 187 D C -0.154 176.261 176.300 0.192 0.000 1.201 187 D CA -0.114 53.956 54.000 0.116 0.000 0.996 187 D CB 0.045 40.903 40.800 0.096 0.000 1.101 187 D HN 0.328 nan 8.370 nan 0.000 0.504 188 Y N 1.930 122.247 120.300 0.029 0.000 2.805 188 Y HA -0.033 4.517 4.550 0.000 0.000 0.331 188 Y C 0.764 176.567 175.900 -0.160 0.000 1.241 188 Y CA 0.927 58.982 58.100 -0.075 0.000 1.546 188 Y CB -0.073 38.318 38.460 -0.114 0.000 1.248 188 Y HN 0.336 nan 8.280 nan 0.000 0.559 189 H N 3.644 122.320 119.070 -0.657 0.000 2.928 189 H HA 0.497 5.053 4.556 0.000 0.000 0.285 189 H C -1.933 172.749 175.328 -1.076 0.000 1.438 189 H CA -1.288 54.327 56.048 -0.722 0.000 1.176 189 H CB 0.844 30.440 29.762 -0.276 0.000 1.864 189 H HN 0.485 nan 8.280 nan 0.000 0.567 190 F N -0.607 119.169 119.950 -0.290 0.000 2.603 190 F HA 0.598 5.125 4.527 0.000 0.000 0.317 190 F C -0.499 174.975 175.800 -0.544 0.000 1.066 190 F CA -1.130 56.591 58.000 -0.466 0.000 0.941 190 F CB 2.465 41.164 39.000 -0.502 0.000 1.291 190 F HN 0.268 nan 8.300 nan 0.000 0.472 191 V N 1.492 121.272 119.914 -0.223 0.000 2.524 191 V HA 0.285 4.405 4.120 0.000 0.000 0.297 191 V C -1.104 174.814 176.094 -0.293 0.000 1.035 191 V CA -0.845 61.260 62.300 -0.325 0.000 0.867 191 V CB 1.570 33.177 31.823 -0.360 0.000 1.004 191 V HN 0.619 nan 8.190 nan 0.000 0.426 192 D N 3.581 123.871 120.400 -0.185 0.000 2.350 192 D HA 0.407 5.047 4.640 0.000 0.000 0.249 192 D C -0.203 175.937 176.300 -0.267 0.000 1.119 192 D CA 0.205 54.155 54.000 -0.084 0.000 0.886 192 D CB 0.698 41.507 40.800 0.015 0.000 1.195 192 D HN 0.520 nan 8.370 nan 0.000 0.437 193 H N 0.887 119.945 119.070 -0.020 0.000 2.821 193 H HA 0.356 4.912 4.556 0.000 0.000 0.373 193 H C -0.790 174.602 175.328 0.107 0.000 1.165 193 H CA -0.485 55.570 56.048 0.011 0.000 1.154 193 H CB 2.157 31.909 29.762 -0.017 0.000 1.765 193 H HN 0.383 nan 8.280 nan 0.000 0.549 194 H N 1.604 120.781 119.070 0.179 0.000 3.198 194 H HA 0.273 4.829 4.556 0.000 0.000 0.317 194 H C -1.464 173.986 175.328 0.202 0.000 1.178 194 H CA -0.387 55.764 56.048 0.171 0.000 1.609 194 H CB 0.192 30.051 29.762 0.162 0.000 1.819 194 H HN 0.589 nan 8.280 nan 0.000 0.533 195 I N 3.458 124.219 120.570 0.318 0.000 2.392 195 I HA 0.390 4.560 4.170 0.000 0.000 0.295 195 I C -0.782 175.451 176.117 0.192 0.000 0.985 195 I CA -0.273 61.160 61.300 0.221 0.000 1.221 195 I CB 0.767 38.907 38.000 0.233 0.000 1.366 195 I HN 0.613 nan 8.210 nan 0.000 0.467 196 E N 7.140 127.424 120.200 0.141 0.000 2.321 196 E HA 0.391 4.741 4.350 0.000 0.000 0.278 196 E C -1.205 175.498 176.600 0.172 0.000 0.902 196 E CA -0.648 55.824 56.400 0.119 0.000 0.758 196 E CB 2.677 32.349 29.700 -0.048 0.000 1.213 196 E HN 0.502 nan 8.360 nan 0.000 0.426 197 I N 3.481 124.163 120.570 0.188 0.000 2.322 197 I HA 0.081 4.251 4.170 0.000 0.000 0.292 197 I C 1.176 177.367 176.117 0.122 0.000 1.060 197 I CA 0.088 61.500 61.300 0.186 0.000 1.309 197 I CB 0.492 38.616 38.000 0.206 0.000 1.415 197 I HN 0.434 nan 8.210 nan 0.000 0.492 198 K N 3.571 124.020 120.400 0.081 0.000 2.305 198 K HA 0.042 4.362 4.320 0.000 0.000 0.199 198 K C 0.282 176.870 176.600 -0.020 0.000 1.047 198 K CA 0.440 56.712 56.287 -0.025 0.000 0.976 198 K CB 0.249 32.627 32.500 -0.203 0.000 0.765 198 K HN 0.758 nan 8.250 nan 0.000 0.474 199 S N -0.069 115.638 115.700 0.011 0.000 2.565 199 S HA 0.400 4.870 4.470 0.000 0.000 0.274 199 S C -1.315 173.250 174.600 -0.060 0.000 1.144 199 S CA -1.195 56.957 58.200 -0.079 0.000 0.849 199 S CB 1.248 64.389 63.200 -0.097 0.000 1.103 199 S HN 0.412 nan 8.310 nan 0.000 0.455 200 H N -1.294 117.643 119.070 -0.222 0.000 3.060 200 H HA 0.692 5.248 4.556 0.000 0.000 0.330 200 H C -1.532 173.578 175.328 -0.364 0.000 1.305 200 H CA -0.762 55.075 56.048 -0.351 0.000 1.209 200 H CB 0.206 29.606 29.762 -0.603 0.000 1.913 200 H HN 0.634 nan 8.280 nan 0.000 0.534 201 D N 0.673 120.930 120.400 -0.239 0.000 2.451 201 D HA 0.173 4.813 4.640 0.000 0.000 0.259 201 D C 0.938 177.132 176.300 -0.178 0.000 1.201 201 D CA -0.821 53.051 54.000 -0.213 0.000 1.028 201 D CB 1.045 41.766 40.800 -0.132 0.000 1.095 201 D HN 0.656 nan 8.370 nan 0.000 0.539 202 K N -0.666 119.658 120.400 -0.127 0.000 2.032 202 K HA -0.213 4.107 4.320 0.000 0.000 0.218 202 K C 0.893 177.481 176.600 -0.020 0.000 1.054 202 K CA 2.247 58.493 56.287 -0.069 0.000 0.941 202 K CB -0.282 32.192 32.500 -0.043 0.000 0.720 202 K HN 0.648 nan 8.250 nan 0.000 0.449 203 D N -1.591 118.811 120.400 0.003 0.000 2.358 203 D HA -0.054 4.586 4.640 0.000 0.000 0.224 203 D C -0.479 175.932 176.300 0.184 0.000 1.123 203 D CA -0.266 53.788 54.000 0.091 0.000 0.833 203 D CB -0.373 40.446 40.800 0.031 0.000 0.946 203 D HN 0.307 nan 8.370 nan 0.000 0.505 204 Y N -0.432 119.820 120.300 -0.080 0.000 4.409 204 Y HA -0.313 4.237 4.550 0.000 0.000 0.228 204 Y C 1.745 177.562 175.900 -0.139 0.000 1.108 204 Y CA 0.544 58.529 58.100 -0.192 0.000 1.955 204 Y CB -2.658 35.615 38.460 -0.311 0.000 1.615 204 Y HN 0.034 nan 8.280 nan 0.000 0.665 205 S N -0.424 115.289 115.700 0.021 0.000 2.399 205 S HA -0.065 4.405 4.470 0.000 0.000 0.231 205 S C 0.746 175.349 174.600 0.005 0.000 1.022 205 S CA 1.084 59.303 58.200 0.031 0.000 0.983 205 S CB -0.032 63.175 63.200 0.011 0.000 0.803 205 S HN 0.472 nan 8.310 nan 0.000 0.480 206 N N 0.842 119.510 118.700 -0.053 0.000 2.346 206 N HA 0.469 5.209 4.740 0.000 0.000 0.289 206 N C -1.565 173.871 175.510 -0.123 0.000 1.027 206 N CA -0.123 52.885 53.050 -0.070 0.000 0.864 206 N CB 2.460 40.910 38.487 -0.062 0.000 1.370 206 N HN -0.095 nan 8.380 nan 0.000 0.481 207 V N 2.073 121.908 119.914 -0.132 0.000 2.760 207 V HA 0.359 4.479 4.120 0.000 0.000 0.309 207 V C -0.214 175.844 176.094 -0.060 0.000 1.077 207 V CA -0.972 61.240 62.300 -0.147 0.000 0.910 207 V CB 2.459 34.067 31.823 -0.359 0.000 1.008 207 V HN 0.638 nan 8.190 nan 0.000 0.424 208 N N 3.843 122.541 118.700 -0.003 0.000 2.444 208 N HA 0.496 5.237 4.740 0.000 0.000 0.262 208 N C -1.622 173.974 175.510 0.142 0.000 0.974 208 N CA -0.426 52.655 53.050 0.052 0.000 0.933 208 N CB 1.735 40.268 38.487 0.076 0.000 1.137 208 N HN 0.551 nan 8.380 nan 0.000 0.498 209 L N 3.887 125.185 121.223 0.126 0.000 2.346 209 L HA 0.507 4.847 4.340 0.000 0.000 0.276 209 L C -1.306 175.651 176.870 0.145 0.000 1.006 209 L CA -0.399 54.558 54.840 0.196 0.000 0.817 209 L CB 1.340 43.511 42.059 0.187 0.000 1.272 209 L HN 0.594 nan 8.230 nan 0.000 0.421 210 H N 2.453 121.560 119.070 0.062 0.000 2.747 210 H HA 0.713 5.270 4.556 0.000 0.000 0.371 210 H C -1.196 174.169 175.328 0.061 0.000 1.161 210 H CA -0.680 55.388 56.048 0.034 0.000 1.167 210 H CB 1.874 31.637 29.762 0.002 0.000 1.732 210 H HN 0.611 nan 8.280 nan 0.000 0.544 211 E N 1.136 121.435 120.200 0.165 0.000 2.343 211 E HA 0.214 4.564 4.350 0.000 0.000 0.278 211 E C -1.688 175.050 176.600 0.229 0.000 0.910 211 E CA -0.680 55.831 56.400 0.184 0.000 0.757 211 E CB 2.249 32.056 29.700 0.179 0.000 1.218 211 E HN 0.762 nan 8.360 nan 0.000 0.435 212 H N 1.870 121.019 119.070 0.132 0.000 2.689 212 H HA 0.731 5.287 4.556 0.000 0.000 0.346 212 H C -1.895 173.507 175.328 0.123 0.000 1.037 212 H CA -0.543 55.578 56.048 0.122 0.000 1.234 212 H CB 1.622 31.455 29.762 0.118 0.000 1.572 212 H HN 0.534 nan 8.280 nan 0.000 0.524 213 A N 4.726 127.508 122.820 -0.065 0.000 2.486 213 A HA 0.495 4.815 4.320 0.000 0.000 0.300 213 A C -1.246 176.195 177.584 -0.238 0.000 1.048 213 A CA -0.732 51.167 52.037 -0.230 0.000 0.696 213 A CB 1.985 20.877 19.000 -0.180 0.000 1.278 213 A HN 0.818 nan 8.150 nan 0.000 0.405 214 E N 0.609 120.640 120.200 -0.281 0.000 2.290 214 E HA 0.566 4.916 4.350 0.000 0.000 0.274 214 E C -0.603 175.889 176.600 -0.180 0.000 0.889 214 E CA -0.790 55.507 56.400 -0.171 0.000 0.760 214 E CB 2.373 32.010 29.700 -0.105 0.000 1.206 214 E HN 0.909 nan 8.360 nan 0.000 0.419 215 A N 2.505 125.143 122.820 -0.304 0.000 2.293 215 A HA 0.678 4.998 4.320 0.000 0.000 0.302 215 A C -0.866 176.636 177.584 -0.137 0.000 1.119 215 A CA -0.334 51.447 52.037 -0.426 0.000 0.823 215 A CB 0.168 18.515 19.000 -1.088 0.000 1.097 215 A HN 0.766 nan 8.150 nan 0.000 0.491 216 H N -1.759 117.304 119.070 -0.012 0.000 2.996 216 H HA 0.561 5.117 4.556 0.000 0.000 0.368 216 H C 0.255 175.730 175.328 0.244 0.000 1.185 216 H CA -0.233 55.864 56.048 0.082 0.000 1.160 216 H CB 1.178 30.976 29.762 0.060 0.000 1.820 216 H HN 0.390 nan 8.280 nan 0.000 0.547 217 S N 0.757 116.635 115.700 0.296 0.000 2.486 217 S HA 0.054 4.524 4.470 0.000 0.000 0.220 217 S C 0.246 175.086 174.600 0.400 0.000 1.011 217 S CA 0.390 58.759 58.200 0.282 0.000 0.921 217 S CB -0.269 63.029 63.200 0.164 0.000 0.785 217 S HN 0.800 nan 8.310 nan 0.000 0.517 218 E N 0.342 120.772 120.200 0.382 0.000 2.413 218 E HA 0.671 5.021 4.350 0.000 0.000 0.277 218 E C -1.620 175.076 176.600 0.160 0.000 0.958 218 E CA -1.050 55.535 56.400 0.308 0.000 0.779 218 E CB 1.411 31.219 29.700 0.180 0.000 1.278 218 E HN 0.197 nan 8.360 nan 0.000 0.456 219 L N 0.510 121.768 121.223 0.058 0.000 2.350 219 L HA 0.537 4.877 4.340 0.000 0.000 0.260 219 L C -2.277 174.570 176.870 -0.037 0.000 1.015 219 L CA -2.165 52.631 54.840 -0.075 0.000 0.821 219 L CB 1.504 43.424 42.059 -0.232 0.000 1.370 219 L HN 0.478 nan 8.230 nan 0.000 0.416 220 P HA 0.204 nan 4.420 nan 0.000 0.268 220 P C -0.627 176.613 177.300 -0.100 0.000 1.204 220 P CA -0.481 62.565 63.100 -0.090 0.000 0.768 220 P CB 0.432 32.092 31.700 -0.066 0.000 0.842 221 R N 0.000 120.402 120.500 -0.163 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 55.983 56.100 -0.194 0.000 0.921 221 R CB 0.000 30.082 30.300 -0.364 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535