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 2z6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE IATNDITLDG DCFIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL LLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHRIEIKSHD DATA SEQUENCE KDYNNVNLHE HAEAHSGLP 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 0.000 174.630 174.600 0.049 0.000 1.055 2 S CA 0.000 58.229 58.200 0.049 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 V N 1.142 121.095 119.914 0.066 0.000 3.261 3 V HA 0.552 4.672 4.120 -0.000 0.000 0.212 3 V C -0.082 176.025 176.094 0.022 0.000 1.381 3 V CA 0.068 62.399 62.300 0.052 0.000 1.322 3 V CB 0.040 31.918 31.823 0.092 0.000 1.188 3 V HN 0.489 nan 8.190 nan 0.000 0.520 4 I N 1.652 122.252 120.570 0.050 0.000 2.474 4 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 4 I C 0.108 176.341 176.117 0.194 0.000 1.048 4 I CA 0.541 61.863 61.300 0.037 0.000 1.383 4 I CB 0.758 38.742 38.000 -0.028 0.000 1.412 4 I HN 0.191 nan 8.210 nan 0.000 0.531 5 K N 6.277 126.781 120.400 0.172 0.000 2.400 5 K HA 0.465 4.785 4.320 -0.000 0.000 0.246 5 K C -1.929 174.835 176.600 0.274 0.000 0.995 5 K CA -1.392 55.011 56.287 0.194 0.000 0.840 5 K CB 1.195 33.739 32.500 0.073 0.000 1.293 5 K HN 0.119 nan 8.250 nan 0.000 0.445 6 P HA -0.208 nan 4.420 nan 0.000 0.218 6 P C -0.711 176.713 177.300 0.206 0.000 1.154 6 P CA 1.537 64.755 63.100 0.197 0.000 0.872 6 P CB 0.238 31.972 31.700 0.055 0.000 0.790 7 D N -0.907 119.584 120.400 0.153 0.000 2.649 7 D HA 0.430 5.070 4.640 -0.000 0.000 0.249 7 D C -0.056 176.332 176.300 0.148 0.000 1.112 7 D CA -0.128 53.966 54.000 0.157 0.000 0.850 7 D CB 1.739 42.601 40.800 0.103 0.000 1.399 7 D HN -0.035 nan 8.370 nan 0.000 0.503 8 M N 1.075 120.807 119.600 0.220 0.000 2.575 8 M HA 0.341 4.821 4.480 -0.000 0.000 0.284 8 M C -0.400 176.058 176.300 0.262 0.000 1.253 8 M CA -0.842 54.570 55.300 0.186 0.000 0.861 8 M CB 3.262 35.962 32.600 0.167 0.000 1.733 8 M HN -0.102 nan 8.290 nan 0.000 0.462 9 K N 1.336 121.837 120.400 0.168 0.000 2.132 9 K HA 0.738 5.057 4.320 -0.000 0.000 0.241 9 K C -1.054 175.682 176.600 0.227 0.000 1.000 9 K CA -0.852 55.533 56.287 0.163 0.000 0.911 9 K CB 1.464 34.007 32.500 0.072 0.000 1.093 9 K HN 0.420 nan 8.250 nan 0.000 0.460 10 I N 1.319 121.964 120.570 0.125 0.000 2.582 10 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 10 I C -0.617 175.461 176.117 -0.066 0.000 1.066 10 I CA -0.672 60.643 61.300 0.025 0.000 1.053 10 I CB 1.653 39.652 38.000 -0.002 0.000 1.241 10 I HN 0.572 nan 8.210 nan 0.000 0.421 11 K N 6.395 126.697 120.400 -0.163 0.000 2.578 11 K HA 0.700 5.020 4.320 -0.000 0.000 0.250 11 K C -1.794 174.724 176.600 -0.136 0.000 0.955 11 K CA -0.496 55.734 56.287 -0.095 0.000 0.825 11 K CB 1.952 34.432 32.500 -0.033 0.000 1.151 11 K HN 0.528 nan 8.250 nan 0.000 0.432 12 L N 0.809 122.015 121.223 -0.028 0.000 2.409 12 L HA 0.763 5.103 4.340 -0.000 0.000 0.262 12 L C -1.257 175.703 176.870 0.151 0.000 0.992 12 L CA -0.754 54.151 54.840 0.110 0.000 0.817 12 L CB 1.976 44.203 42.059 0.280 0.000 1.350 12 L HN 0.539 nan 8.230 nan 0.000 0.411 13 R N 3.239 123.850 120.500 0.185 0.000 2.500 13 R HA 0.739 5.079 4.340 -0.000 0.000 0.299 13 R C -1.596 174.815 176.300 0.186 0.000 1.038 13 R CA -0.635 55.561 56.100 0.160 0.000 0.903 13 R CB 1.314 31.676 30.300 0.103 0.000 1.177 13 R HN 1.008 nan 8.270 nan 0.000 0.455 14 M N 2.952 122.696 119.600 0.240 0.000 2.404 14 M HA 0.499 4.979 4.480 -0.000 0.000 0.338 14 M C -1.186 175.183 176.300 0.115 0.000 1.150 14 M CA -0.172 55.253 55.300 0.209 0.000 1.016 14 M CB 1.616 34.418 32.600 0.336 0.000 1.672 14 M HN 0.708 nan 8.290 nan 0.000 0.448 15 E N 2.758 122.964 120.200 0.010 0.000 2.292 15 E HA 0.739 5.089 4.350 -0.000 0.000 0.272 15 E C -0.791 175.677 176.600 -0.220 0.000 0.881 15 E CA -0.773 55.563 56.400 -0.106 0.000 0.754 15 E CB 2.520 32.184 29.700 -0.060 0.000 1.201 15 E HN 0.981 nan 8.360 nan 0.000 0.425 16 G N 0.744 109.226 108.800 -0.531 0.000 2.494 16 G HA2 0.738 4.698 3.960 -0.000 0.000 0.308 16 G HA3 0.738 4.698 3.960 -0.000 0.000 0.308 16 G C -1.781 172.705 174.900 -0.690 0.000 1.263 16 G CA -0.042 44.758 45.100 -0.501 0.000 0.840 16 G HN 0.632 nan 8.290 nan 0.000 0.479 17 A N -1.630 121.055 122.820 -0.225 0.000 2.599 17 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 17 A C -1.739 176.047 177.584 0.337 0.000 1.055 17 A CA -0.356 51.744 52.037 0.104 0.000 0.683 17 A CB 1.609 20.628 19.000 0.031 0.000 1.278 17 A HN 1.714 nan 8.150 nan 0.000 0.412 18 V N 1.837 121.973 119.914 0.371 0.000 2.638 18 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 18 V C 0.419 176.635 176.094 0.205 0.000 1.052 18 V CA -0.280 62.136 62.300 0.194 0.000 0.885 18 V CB 1.593 33.285 31.823 -0.220 0.000 0.999 18 V HN 1.110 nan 8.190 nan 0.000 0.424 19 N N 2.926 121.733 118.700 0.177 0.000 2.765 19 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 19 N C 1.025 176.566 175.510 0.052 0.000 1.063 19 N CA 2.369 55.514 53.050 0.157 0.000 0.862 19 N CB -0.949 37.677 38.487 0.231 0.000 1.145 19 N HN 1.645 nan 8.380 nan 0.000 0.581 20 G N -2.315 106.494 108.800 0.015 0.000 2.163 20 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.213 20 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.213 20 G C -0.558 174.186 174.900 -0.260 0.000 0.991 20 G CA 0.106 45.129 45.100 -0.127 0.000 0.653 20 G HN 0.579 nan 8.290 nan 0.000 0.518 21 H N 1.556 120.727 119.070 0.169 0.000 2.581 21 H HA 0.357 4.912 4.556 -0.000 0.000 0.308 21 H C -2.265 173.237 175.328 0.290 0.000 1.040 21 H CA -1.301 54.871 56.048 0.207 0.000 1.231 21 H CB 1.951 31.851 29.762 0.229 0.000 1.396 21 H HN 0.239 nan 8.280 nan 0.000 0.467 22 P HA 0.130 nan 4.420 nan 0.000 0.272 22 P C -0.601 176.875 177.300 0.293 0.000 1.230 22 P CA -0.049 63.139 63.100 0.146 0.000 0.788 22 P CB 0.862 32.594 31.700 0.053 0.000 0.949 23 F N -2.172 117.874 119.950 0.159 0.000 2.741 23 F HA 0.773 5.300 4.527 -0.000 0.000 0.311 23 F C -2.050 173.828 175.800 0.129 0.000 1.149 23 F CA -1.498 56.591 58.000 0.148 0.000 0.930 23 F CB 0.751 39.864 39.000 0.187 0.000 1.312 23 F HN 0.488 nan 8.300 nan 0.000 0.450 24 A N 2.112 125.117 122.820 0.309 0.000 2.455 24 A HA 0.882 5.202 4.320 -0.000 0.000 0.300 24 A C -1.591 176.166 177.584 0.289 0.000 1.040 24 A CA -0.727 51.435 52.037 0.209 0.000 0.697 24 A CB 1.278 20.347 19.000 0.114 0.000 1.265 24 A HN 0.824 nan 8.150 nan 0.000 0.407 25 I N 1.345 122.096 120.570 0.301 0.000 2.569 25 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 25 I C -0.544 175.705 176.117 0.220 0.000 1.088 25 I CA -0.340 61.129 61.300 0.282 0.000 1.047 25 I CB 2.457 40.700 38.000 0.404 0.000 1.237 25 I HN 0.713 nan 8.210 nan 0.000 0.421 26 E N 3.248 123.527 120.200 0.132 0.000 2.212 26 E HA 0.725 5.075 4.350 -0.000 0.000 0.268 26 E C -0.440 176.177 176.600 0.028 0.000 0.902 26 E CA -0.732 55.724 56.400 0.094 0.000 0.779 26 E CB 2.894 32.637 29.700 0.072 0.000 1.172 26 E HN 0.783 nan 8.360 nan 0.000 0.409 27 G N 0.444 109.247 108.800 0.006 0.000 2.658 27 G HA2 0.660 4.620 3.960 -0.000 0.000 0.292 27 G HA3 0.660 4.620 3.960 -0.000 0.000 0.292 27 G C -1.241 173.643 174.900 -0.026 0.000 1.320 27 G CA -0.428 44.637 45.100 -0.059 0.000 0.933 27 G HN 0.325 nan 8.290 nan 0.000 0.476 28 V N -0.987 118.910 119.914 -0.030 0.000 3.087 28 V HA 0.998 5.118 4.120 -0.000 0.000 0.306 28 V C 0.472 176.562 176.094 -0.006 0.000 1.187 28 V CA 0.374 62.666 62.300 -0.013 0.000 0.999 28 V CB 1.836 33.657 31.823 -0.004 0.000 1.049 28 V HN 1.792 nan 8.190 nan 0.000 0.431 29 G N 1.423 110.227 108.800 0.007 0.000 2.317 29 G HA2 0.668 4.628 3.960 -0.000 0.000 0.293 29 G HA3 0.668 4.628 3.960 -0.000 0.000 0.293 29 G C -1.946 172.973 174.900 0.032 0.000 1.287 29 G CA 0.052 45.161 45.100 0.015 0.000 0.850 29 G HN 1.544 nan 8.290 nan 0.000 0.515 30 L N -3.072 118.163 121.223 0.020 0.000 2.630 30 L HA 1.069 5.409 4.340 -0.000 0.000 0.258 30 L C 0.003 176.878 176.870 0.008 0.000 1.072 30 L CA -0.307 54.574 54.840 0.068 0.000 0.885 30 L CB 1.685 43.789 42.059 0.075 0.000 1.502 30 L HN 2.041 nan 8.230 nan 0.000 0.406 31 G N -0.011 108.878 108.800 0.148 0.000 2.441 31 G HA2 0.380 4.340 3.960 -0.000 0.000 0.294 31 G HA3 0.380 4.340 3.960 -0.000 0.000 0.294 31 G C -2.073 173.061 174.900 0.390 0.000 1.393 31 G CA -0.931 44.256 45.100 0.145 0.000 0.796 31 G HN 0.543 nan 8.290 nan 0.000 0.494 32 K N 1.486 122.086 120.400 0.334 0.000 2.423 32 K HA 0.287 4.607 4.320 -0.000 0.000 0.234 32 K C -1.927 174.879 176.600 0.342 0.000 1.051 32 K CA -1.625 54.845 56.287 0.305 0.000 1.021 32 K CB 2.441 35.048 32.500 0.179 0.000 1.474 32 K HN 0.055 nan 8.250 nan 0.000 0.474 33 P HA -0.191 nan 4.420 nan 0.000 0.218 33 P C 0.425 177.637 177.300 -0.147 0.000 1.152 33 P CA 1.425 64.439 63.100 -0.144 0.000 0.857 33 P CB 0.115 31.588 31.700 -0.379 0.000 0.787 34 F N -1.155 118.834 119.950 0.065 0.000 2.789 34 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 34 F C 1.688 177.541 175.800 0.087 0.000 1.132 34 F CA 0.772 58.815 58.000 0.072 0.000 1.404 34 F CB -0.376 38.655 39.000 0.052 0.000 1.114 34 F HN -0.022 nan 8.300 nan 0.000 0.584 35 E N -0.657 119.685 120.200 0.236 0.000 2.562 35 E HA 0.220 4.570 4.350 -0.000 0.000 0.214 35 E C 1.186 177.875 176.600 0.149 0.000 0.979 35 E CA 0.222 56.719 56.400 0.162 0.000 1.002 35 E CB 0.629 30.392 29.700 0.106 0.000 1.048 35 E HN 0.206 nan 8.360 nan 0.000 0.488 36 G N 2.814 111.730 108.800 0.193 0.000 2.338 36 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.296 36 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.296 36 G C -0.303 174.727 174.900 0.218 0.000 1.040 36 G CA 0.680 45.925 45.100 0.242 0.000 1.004 36 G HN 0.100 nan 8.290 nan 0.000 0.509 37 K N -0.208 120.286 120.400 0.156 0.000 2.468 37 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 37 K C -0.152 176.394 176.600 -0.090 0.000 0.932 37 K CA -0.822 55.463 56.287 -0.002 0.000 0.794 37 K CB 2.114 34.552 32.500 -0.104 0.000 1.241 37 K HN 0.597 nan 8.250 nan 0.000 0.428 38 Q N -0.364 119.294 119.800 -0.236 0.000 2.386 38 Q HA 0.544 4.883 4.340 -0.000 0.000 0.274 38 Q C -1.393 174.459 176.000 -0.246 0.000 1.011 38 Q CA -1.042 54.518 55.803 -0.405 0.000 0.867 38 Q CB 2.004 30.177 28.738 -0.942 0.000 1.409 38 Q HN 0.579 nan 8.270 nan 0.000 0.395 39 S N 2.153 117.750 115.700 -0.172 0.000 2.548 39 S HA 0.921 5.391 4.470 -0.000 0.000 0.286 39 S C -0.426 174.211 174.600 0.062 0.000 1.098 39 S CA -0.803 57.418 58.200 0.036 0.000 0.930 39 S CB 1.578 64.757 63.200 -0.034 0.000 1.070 39 S HN 0.922 nan 8.310 nan 0.000 0.480 40 M N 0.375 120.049 119.600 0.123 0.000 2.414 40 M HA 0.582 5.062 4.480 -0.000 0.000 0.287 40 M C -2.474 173.840 176.300 0.022 0.000 1.181 40 M CA -0.598 54.730 55.300 0.047 0.000 0.933 40 M CB 2.103 34.718 32.600 0.024 0.000 1.732 40 M HN 0.403 nan 8.290 nan 0.000 0.486 41 D N 4.104 124.499 120.400 -0.008 0.000 2.349 41 D HA 0.615 5.254 4.640 -0.000 0.000 0.232 41 D C -0.923 175.342 176.300 -0.060 0.000 1.071 41 D CA -0.179 53.803 54.000 -0.030 0.000 0.832 41 D CB 2.232 43.020 40.800 -0.020 0.000 1.086 41 D HN 0.569 nan 8.370 nan 0.000 0.504 42 L N 1.618 122.789 121.223 -0.087 0.000 2.352 42 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 42 L C 0.300 177.153 176.870 -0.028 0.000 1.034 42 L CA -0.639 54.133 54.840 -0.114 0.000 0.806 42 L CB 1.326 43.255 42.059 -0.216 0.000 1.244 42 L HN 0.085 nan 8.230 nan 0.000 0.447 43 K N 0.774 121.181 120.400 0.012 0.000 2.535 43 K HA 0.444 4.764 4.320 -0.000 0.000 0.250 43 K C -1.584 175.075 176.600 0.097 0.000 0.948 43 K CA -0.640 55.673 56.287 0.043 0.000 0.796 43 K CB 2.141 34.654 32.500 0.023 0.000 1.216 43 K HN 0.297 nan 8.250 nan 0.000 0.432 44 V N 6.093 126.078 119.914 0.118 0.000 2.415 44 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 44 V C 0.733 176.895 176.094 0.113 0.000 1.042 44 V CA -0.024 62.365 62.300 0.148 0.000 1.000 44 V CB 0.984 32.887 31.823 0.134 0.000 1.015 44 V HN 0.747 nan 8.190 nan 0.000 0.478 45 K N 3.263 123.740 120.400 0.127 0.000 2.323 45 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 45 K C 0.406 177.066 176.600 0.101 0.000 1.043 45 K CA 0.454 56.800 56.287 0.097 0.000 0.997 45 K CB 0.678 33.232 32.500 0.090 0.000 0.807 45 K HN 0.710 nan 8.250 nan 0.000 0.497 46 E N -1.234 119.048 120.200 0.138 0.000 2.383 46 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 46 E C -0.192 176.521 176.600 0.190 0.000 0.918 46 E CA -0.350 56.133 56.400 0.138 0.000 0.764 46 E CB 2.039 31.814 29.700 0.125 0.000 1.252 46 E HN 0.098 nan 8.360 nan 0.000 0.449 47 G N 1.002 109.900 108.800 0.164 0.000 2.189 47 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.267 47 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.267 47 G C 0.513 175.474 174.900 0.102 0.000 0.975 47 G CA 0.046 45.258 45.100 0.186 0.000 0.644 47 G HN 0.737 nan 8.290 nan 0.000 0.537 48 G N 0.527 109.369 108.800 0.069 0.000 2.503 48 G HA2 0.611 4.571 3.960 -0.000 0.000 0.257 48 G HA3 0.611 4.571 3.960 -0.000 0.000 0.257 48 G C -1.074 173.826 174.900 -0.002 0.000 1.214 48 G CA -0.167 44.941 45.100 0.014 0.000 0.839 48 G HN 0.380 nan 8.290 nan 0.000 0.559 49 P HA 0.212 nan 4.420 nan 0.000 0.279 49 P C -0.024 177.195 177.300 -0.135 0.000 1.239 49 P CA -0.444 62.621 63.100 -0.058 0.000 0.789 49 P CB 1.257 32.929 31.700 -0.046 0.000 0.933 50 L N 5.316 126.401 121.223 -0.230 0.000 2.534 50 L HA 0.032 4.372 4.340 -0.000 0.000 0.271 50 L C -0.842 175.715 176.870 -0.522 0.000 1.178 50 L CA -1.040 53.477 54.840 -0.538 0.000 0.907 50 L CB 0.191 41.732 42.059 -0.863 0.000 1.164 50 L HN 0.326 nan 8.230 nan 0.000 0.482 51 P HA 0.004 nan 4.420 nan 0.000 0.255 51 P C -0.547 176.663 177.300 -0.150 0.000 1.301 51 P CA 0.397 63.368 63.100 -0.214 0.000 0.817 51 P CB -0.092 31.552 31.700 -0.093 0.000 1.259 52 F N -2.264 117.561 119.950 -0.208 0.000 2.664 52 F HA 0.796 5.323 4.527 -0.000 0.000 0.317 52 F C -0.626 174.989 175.800 -0.309 0.000 1.108 52 F CA -2.478 55.358 58.000 -0.273 0.000 0.957 52 F CB 0.301 39.101 39.000 -0.334 0.000 1.365 52 F HN -0.215 nan 8.300 nan 0.000 0.475 53 A N 0.839 123.623 122.820 -0.060 0.000 2.524 53 A HA 0.109 4.429 4.320 -0.000 0.000 0.250 53 A C 0.130 177.667 177.584 -0.078 0.000 1.078 53 A CA -0.120 51.812 52.037 -0.176 0.000 0.761 53 A CB -0.693 18.204 19.000 -0.172 0.000 1.012 53 A HN 0.987 nan 8.150 nan 0.000 0.500 54 Y N 1.395 121.441 120.300 -0.424 0.000 2.574 54 Y HA -0.140 4.410 4.550 -0.000 0.000 0.294 54 Y C 1.422 177.295 175.900 -0.045 0.000 1.142 54 Y CA 1.836 59.766 58.100 -0.282 0.000 1.314 54 Y CB 0.236 38.405 38.460 -0.486 0.000 0.991 54 Y HN 0.793 nan 8.280 nan 0.000 0.555 55 D N 0.612 121.065 120.400 0.088 0.000 2.178 55 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 55 D C 2.017 178.612 176.300 0.490 0.000 0.980 55 D CA 1.683 55.826 54.000 0.237 0.000 0.842 55 D CB -0.345 40.418 40.800 -0.062 0.000 0.948 55 D HN 0.669 nan 8.370 nan 0.000 0.472 56 I N -2.020 118.737 120.570 0.311 0.000 3.334 56 I HA -0.038 4.132 4.170 -0.000 0.000 0.282 56 I C 1.447 177.718 176.117 0.256 0.000 1.313 56 I CA 0.565 62.155 61.300 0.482 0.000 1.396 56 I CB -0.159 38.024 38.000 0.305 0.000 1.054 56 I HN -0.095 nan 8.210 nan 0.000 0.495 57 L N 0.599 121.811 121.223 -0.017 0.000 2.467 57 L HA 0.027 4.367 4.340 -0.000 0.000 0.213 57 L C 2.772 179.530 176.870 -0.187 0.000 1.053 57 L CA 1.005 55.616 54.840 -0.382 0.000 0.847 57 L CB -0.818 40.846 42.059 -0.658 0.000 1.075 57 L HN 0.332 nan 8.230 nan 0.000 0.479 58 T N -2.018 112.636 114.554 0.168 0.000 2.653 58 T HA -0.329 4.021 4.350 -0.000 0.000 0.267 58 T C 1.786 176.629 174.700 0.237 0.000 1.037 58 T CA 2.343 64.668 62.100 0.375 0.000 1.159 58 T CB -1.275 67.882 68.868 0.481 0.000 0.859 58 T HN 0.471 nan 8.240 nan 0.000 0.449 59 T N -0.809 113.806 114.554 0.101 0.000 3.072 59 T HA 0.134 4.484 4.350 -0.000 0.000 0.266 59 T C 1.778 176.490 174.700 0.019 0.000 1.127 59 T CA 0.615 62.714 62.100 -0.003 0.000 1.107 59 T CB -0.533 68.287 68.868 -0.079 0.000 0.910 59 T HN 0.332 nan 8.240 nan 0.000 0.513 60 V N 0.041 119.969 119.914 0.023 0.000 3.235 60 V HA 0.286 4.406 4.120 -0.000 0.000 0.259 60 V C 0.805 176.971 176.094 0.120 0.000 1.133 60 V CA 0.213 62.585 62.300 0.120 0.000 1.128 60 V CB -0.787 31.059 31.823 0.037 0.000 0.757 60 V HN 0.351 nan 8.190 nan 0.000 0.469 66 R N 1.992 122.315 120.500 -0.295 0.000 2.339 66 R HA 0.211 4.551 4.340 -0.000 0.000 0.199 66 R C 1.167 177.095 176.300 -0.620 0.000 1.018 66 R CA 0.590 56.220 56.100 -0.784 0.000 1.036 66 R CB -0.352 28.691 30.300 -2.094 0.000 0.899 66 R HN 0.464 nan 8.270 nan 0.000 0.473 67 V N -0.036 119.664 119.914 -0.357 0.000 2.407 67 V HA -0.156 3.963 4.120 -0.000 0.000 0.248 67 V C 0.591 176.444 176.094 -0.401 0.000 1.055 67 V CA 1.264 63.334 62.300 -0.383 0.000 1.049 67 V CB -0.434 30.973 31.823 -0.694 0.000 0.662 67 V HN 0.153 nan 8.190 nan 0.000 0.455 68 F N 1.039 120.878 119.950 -0.184 0.000 2.652 68 F HA 0.554 5.081 4.527 -0.000 0.000 0.352 68 F C 0.384 176.153 175.800 -0.053 0.000 1.259 68 F CA 0.315 58.260 58.000 -0.092 0.000 1.249 68 F CB -0.192 38.781 39.000 -0.046 0.000 1.628 68 F HN 0.066 nan 8.300 nan 0.000 0.654 69 A N 2.354 125.227 122.820 0.088 0.000 2.491 69 A HA 0.422 4.742 4.320 -0.000 0.000 0.293 69 A C -0.831 176.798 177.584 0.076 0.000 1.047 69 A CA -1.074 50.989 52.037 0.043 0.000 0.735 69 A CB 0.963 19.933 19.000 -0.049 0.000 1.281 69 A HN 0.391 nan 8.150 nan 0.000 0.398 70 K N 2.247 122.679 120.400 0.053 0.000 2.378 70 K HA 0.340 4.660 4.320 -0.000 0.000 0.288 70 K C -1.469 175.130 176.600 -0.003 0.000 1.057 70 K CA 0.337 56.674 56.287 0.084 0.000 0.971 70 K CB 0.044 32.611 32.500 0.112 0.000 0.975 70 K HN 0.599 nan 8.250 nan 0.000 0.475 71 Y N 5.069 125.390 120.300 0.035 0.000 2.330 71 Y HA 0.290 4.840 4.550 -0.000 0.000 0.336 71 Y C -1.781 174.146 175.900 0.046 0.000 1.036 71 Y CA -2.006 56.109 58.100 0.026 0.000 1.125 71 Y CB 1.294 39.749 38.460 -0.007 0.000 1.194 71 Y HN 0.656 nan 8.280 nan 0.000 0.469 72 P HA 0.045 nan 4.420 nan 0.000 0.274 72 P C 0.366 177.750 177.300 0.140 0.000 1.246 72 P CA -0.323 62.850 63.100 0.122 0.000 0.795 72 P CB 0.829 32.580 31.700 0.086 0.000 1.006 73 E N 1.511 121.772 120.200 0.103 0.000 2.106 73 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 73 E C 0.748 177.389 176.600 0.068 0.000 0.984 73 E CA 1.240 57.690 56.400 0.085 0.000 0.806 73 E CB -1.042 28.698 29.700 0.067 0.000 0.750 73 E HN 0.530 nan 8.360 nan 0.000 0.458 74 N N 1.442 120.182 118.700 0.066 0.000 2.421 74 N HA 0.014 4.754 4.740 -0.000 0.000 0.201 74 N C 0.050 175.591 175.510 0.051 0.000 1.198 74 N CA 0.150 53.233 53.050 0.053 0.000 0.838 74 N CB 0.018 38.537 38.487 0.052 0.000 1.011 74 N HN 0.196 nan 8.380 nan 0.000 0.463 75 I N 0.794 121.401 120.570 0.062 0.000 2.499 75 I HA 0.201 4.371 4.170 -0.000 0.000 0.288 75 I C -0.191 175.927 176.117 0.001 0.000 1.048 75 I CA -1.170 60.152 61.300 0.036 0.000 1.062 75 I CB 2.597 40.626 38.000 0.048 0.000 1.238 75 I HN -0.284 nan 8.210 nan 0.000 0.426 76 V N 4.525 124.399 119.914 -0.067 0.000 2.694 76 V HA -0.092 4.028 4.120 -0.000 0.000 0.306 76 V C 0.397 176.310 176.094 -0.301 0.000 1.054 76 V CA 0.557 62.782 62.300 -0.125 0.000 1.161 76 V CB 0.497 32.270 31.823 -0.084 0.000 0.916 76 V HN 0.688 nan 8.190 nan 0.000 0.490 77 D N 3.463 123.628 120.400 -0.391 0.000 2.485 77 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 77 D C 0.507 176.526 176.300 -0.470 0.000 1.112 77 D CA -0.421 53.144 54.000 -0.725 0.000 0.911 77 D CB 0.514 40.934 40.800 -0.633 0.000 1.019 77 D HN 0.585 nan 8.370 nan 0.000 0.516 78 Y N 3.592 123.502 120.300 -0.650 0.000 2.333 78 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 78 Y C 0.888 176.303 175.900 -0.807 0.000 1.144 78 Y CA 1.593 59.276 58.100 -0.694 0.000 1.228 78 Y CB -0.045 37.915 38.460 -0.834 0.000 0.985 78 Y HN 0.311 nan 8.280 nan 0.000 0.542 79 F N -0.216 119.496 119.950 -0.398 0.000 2.123 79 F HA 0.020 4.547 4.527 -0.000 0.000 0.289 79 F C 2.237 177.923 175.800 -0.191 0.000 1.099 79 F CA 1.163 58.904 58.000 -0.432 0.000 1.234 79 F CB -0.769 37.985 39.000 -0.410 0.000 1.034 79 F HN -0.300 nan 8.300 nan 0.000 0.479 80 K N 0.188 120.544 120.400 -0.073 0.000 2.280 80 K HA -0.191 4.129 4.320 -0.000 0.000 0.202 80 K C 1.942 178.547 176.600 0.009 0.000 1.047 80 K CA 1.061 57.300 56.287 -0.079 0.000 0.942 80 K CB -0.283 32.085 32.500 -0.220 0.000 0.739 80 K HN 0.405 nan 8.250 nan 0.000 0.457 81 Q N 0.100 119.846 119.800 -0.090 0.000 2.311 81 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 81 Q C 2.031 177.996 176.000 -0.058 0.000 0.954 81 Q CA 1.277 57.029 55.803 -0.086 0.000 0.885 81 Q CB 0.210 28.846 28.738 -0.170 0.000 0.963 81 Q HN 0.343 nan 8.270 nan 0.000 0.471 82 S N -0.526 115.137 115.700 -0.060 0.000 2.428 82 S HA -0.034 4.435 4.470 -0.000 0.000 0.230 82 S C 0.489 175.031 174.600 -0.097 0.000 1.014 82 S CA 0.096 58.218 58.200 -0.130 0.000 0.957 82 S CB -0.167 62.890 63.200 -0.238 0.000 0.784 82 S HN 0.068 nan 8.310 nan 0.000 0.499 83 F N 3.041 123.008 119.950 0.028 0.000 2.380 83 F HA 0.396 4.923 4.527 -0.000 0.000 0.325 83 F C -0.766 175.044 175.800 0.017 0.000 1.136 83 F CA -2.319 55.715 58.000 0.057 0.000 1.171 83 F CB -0.000 39.062 39.000 0.103 0.000 1.230 83 F HN -0.090 nan 8.300 nan 0.000 0.554 84 P HA -0.196 nan 4.420 nan 0.000 0.218 84 P C 0.886 178.180 177.300 -0.010 0.000 1.148 84 P CA 1.575 64.756 63.100 0.135 0.000 0.822 84 P CB 0.311 32.054 31.700 0.072 0.000 0.784 85 E N 0.301 120.448 120.200 -0.088 0.000 2.048 85 E HA 0.041 4.391 4.350 -0.000 0.000 0.202 85 E C 1.452 177.848 176.600 -0.340 0.000 1.021 85 E CA 1.842 58.147 56.400 -0.159 0.000 0.825 85 E CB -1.058 28.564 29.700 -0.130 0.000 0.756 85 E HN 0.456 nan 8.360 nan 0.000 0.454 86 G N -1.479 106.919 108.800 -0.670 0.000 2.549 86 G HA2 0.017 3.977 3.960 -0.000 0.000 0.404 86 G HA3 0.017 3.977 3.960 -0.000 0.000 0.404 86 G C -0.969 173.734 174.900 -0.327 0.000 1.292 86 G CA -0.459 43.995 45.100 -1.077 0.000 0.935 86 G HN 0.425 nan 8.290 nan 0.000 0.512 87 Y N -2.005 118.116 120.300 -0.298 0.000 2.728 87 Y HA 0.891 5.441 4.550 -0.000 0.000 0.330 87 Y C -0.045 175.893 175.900 0.063 0.000 1.234 87 Y CA -0.717 57.349 58.100 -0.057 0.000 1.070 87 Y CB 1.109 39.592 38.460 0.038 0.000 1.300 87 Y HN 1.915 nan 8.280 nan 0.000 0.467 88 S N 1.002 116.734 115.700 0.053 0.000 2.549 88 S HA 0.808 5.278 4.470 -0.000 0.000 0.280 88 S C -1.619 173.118 174.600 0.228 0.000 1.109 88 S CA -0.654 57.492 58.200 -0.091 0.000 0.905 88 S CB 1.823 64.971 63.200 -0.085 0.000 1.081 88 S HN 1.406 nan 8.310 nan 0.000 0.477 89 W N 0.747 122.082 121.300 0.057 0.000 3.033 89 W HA 0.749 5.408 4.660 -0.000 0.000 0.336 89 W C -1.482 175.014 176.519 -0.037 0.000 1.173 89 W CA -0.822 56.580 57.345 0.095 0.000 1.185 89 W CB 0.814 30.431 29.460 0.261 0.000 1.425 89 W HN 0.792 nan 8.180 nan 0.000 0.536 90 E N 2.316 122.703 120.200 0.312 0.000 2.238 90 E HA 0.631 4.981 4.350 -0.000 0.000 0.267 90 E C -1.133 175.587 176.600 0.198 0.000 0.887 90 E CA -1.118 55.376 56.400 0.157 0.000 0.769 90 E CB 3.397 33.108 29.700 0.018 0.000 1.187 90 E HN 0.418 nan 8.360 nan 0.000 0.416 91 R N 1.168 121.766 120.500 0.163 0.000 2.744 91 R HA 0.485 4.825 4.340 -0.000 0.000 0.279 91 R C -1.429 174.802 176.300 -0.114 0.000 0.977 91 R CA -0.564 55.527 56.100 -0.016 0.000 0.906 91 R CB 2.243 32.503 30.300 -0.066 0.000 1.197 91 R HN 0.503 nan 8.270 nan 0.000 0.463 92 S N 3.505 119.107 115.700 -0.163 0.000 2.473 92 S HA 0.568 5.038 4.470 -0.000 0.000 0.307 92 S C -0.962 173.522 174.600 -0.194 0.000 1.094 92 S CA -0.704 57.405 58.200 -0.152 0.000 1.070 92 S CB 0.840 63.980 63.200 -0.099 0.000 1.019 92 S HN 0.569 nan 8.310 nan 0.000 0.480 93 M N 4.809 124.298 119.600 -0.187 0.000 2.085 93 M HA 0.363 4.843 4.480 -0.000 0.000 0.309 93 M C -0.456 175.762 176.300 -0.136 0.000 0.947 93 M CA -0.171 55.022 55.300 -0.179 0.000 0.918 93 M CB 1.616 34.094 32.600 -0.202 0.000 1.504 93 M HN 0.659 nan 8.290 nan 0.000 0.420 94 N N 2.411 121.009 118.700 -0.170 0.000 2.446 94 N HA 0.409 5.149 4.740 -0.000 0.000 0.265 94 N C -1.750 173.622 175.510 -0.230 0.000 0.975 94 N CA -0.449 52.522 53.050 -0.132 0.000 0.928 94 N CB 1.154 39.596 38.487 -0.075 0.000 1.160 94 N HN 0.472 nan 8.380 nan 0.000 0.495 95 Y N 1.144 121.418 120.300 -0.043 0.000 2.320 95 Y HA 0.102 4.652 4.550 -0.000 0.000 0.324 95 Y C 1.693 177.574 175.900 -0.031 0.000 1.190 95 Y CA -0.509 57.545 58.100 -0.078 0.000 1.215 95 Y CB 1.117 39.563 38.460 -0.023 0.000 1.221 95 Y HN 0.593 nan 8.280 nan 0.000 0.486 96 E N -0.287 119.978 120.200 0.109 0.000 2.331 96 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 96 E C 0.066 176.784 176.600 0.195 0.000 1.008 96 E CA 1.509 57.992 56.400 0.138 0.000 0.843 96 E CB -0.215 29.573 29.700 0.145 0.000 0.761 96 E HN 0.739 nan 8.360 nan 0.000 0.507 97 D N -0.719 119.856 120.400 0.292 0.000 2.424 97 D HA 0.164 4.804 4.640 -0.000 0.000 0.220 97 D C 1.206 177.568 176.300 0.103 0.000 1.150 97 D CA 0.194 54.318 54.000 0.205 0.000 0.831 97 D CB 0.594 41.539 40.800 0.242 0.000 0.981 97 D HN 0.269 nan 8.370 nan 0.000 0.500 98 G N -0.672 108.167 108.800 0.064 0.000 2.254 98 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.225 98 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.225 98 G C 0.758 175.593 174.900 -0.109 0.000 1.003 98 G CA -0.166 44.927 45.100 -0.012 0.000 0.622 98 G HN 0.785 nan 8.290 nan 0.000 0.507 99 G N 0.317 108.995 108.800 -0.202 0.000 2.305 99 G HA2 0.452 4.412 3.960 -0.000 0.000 0.243 99 G HA3 0.452 4.412 3.960 -0.000 0.000 0.243 99 G C -0.131 174.569 174.900 -0.333 0.000 1.288 99 G CA 0.248 44.927 45.100 -0.702 0.000 0.901 99 G HN 0.769 nan 8.290 nan 0.000 0.516 100 I N 1.691 122.047 120.570 -0.356 0.000 2.478 100 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 100 I C -0.468 175.598 176.117 -0.086 0.000 1.042 100 I CA -0.601 60.628 61.300 -0.120 0.000 1.067 100 I CB 2.073 40.008 38.000 -0.109 0.000 1.233 100 I HN 0.324 nan 8.210 nan 0.000 0.431 101 C N 7.058 126.368 119.300 0.016 0.000 2.351 101 C HA 0.621 5.081 4.460 -0.000 0.000 0.326 101 C C -0.083 174.745 174.990 -0.269 0.000 1.272 101 C CA -0.477 58.467 59.018 -0.123 0.000 1.650 101 C CB 0.980 28.761 27.740 0.068 0.000 2.257 101 C HN 0.440 nan 8.230 nan 0.000 0.505 102 I N 3.086 123.414 120.570 -0.405 0.000 2.509 102 I HA 0.775 4.945 4.170 -0.000 0.000 0.293 102 I C 0.249 176.137 176.117 -0.383 0.000 1.020 102 I CA -0.125 60.989 61.300 -0.309 0.000 1.088 102 I CB 1.333 39.206 38.000 -0.212 0.000 1.267 102 I HN 0.829 nan 8.210 nan 0.000 0.430 103 A N 3.854 126.544 122.820 -0.217 0.000 2.612 103 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 103 A C -0.648 176.851 177.584 -0.141 0.000 1.075 103 A CA -0.456 51.491 52.037 -0.150 0.000 0.680 103 A CB 2.022 21.011 19.000 -0.019 0.000 1.279 103 A HN 0.731 nan 8.150 nan 0.000 0.411 104 T N -0.811 113.574 114.554 -0.282 0.000 2.900 104 T HA 0.741 5.091 4.350 -0.000 0.000 0.303 104 T C -1.271 172.982 174.700 -0.744 0.000 1.142 104 T CA -0.723 61.092 62.100 -0.475 0.000 1.007 104 T CB 1.903 70.604 68.868 -0.277 0.000 1.156 104 T HN 0.936 nan 8.240 nan 0.000 0.490 105 N N 1.011 119.033 118.700 -1.131 0.000 2.397 105 N HA 0.376 5.116 4.740 -0.000 0.000 0.291 105 N C -2.281 172.793 175.510 -0.726 0.000 1.065 105 N CA -0.430 52.017 53.050 -1.005 0.000 0.884 105 N CB 2.296 39.895 38.487 -1.479 0.000 1.551 105 N HN 0.791 nan 8.380 nan 0.000 0.487 106 D N 3.733 123.908 120.400 -0.375 0.000 2.454 106 D HA 0.343 4.983 4.640 -0.000 0.000 0.225 106 D C -0.428 175.801 176.300 -0.118 0.000 1.081 106 D CA -0.279 53.578 54.000 -0.238 0.000 0.864 106 D CB 0.293 41.010 40.800 -0.140 0.000 1.040 106 D HN 0.497 nan 8.370 nan 0.000 0.517 107 I N 3.629 124.100 120.570 -0.166 0.000 2.301 107 I HA 0.199 4.368 4.170 -0.000 0.000 0.292 107 I C 0.995 177.208 176.117 0.161 0.000 1.046 107 I CA -0.345 61.016 61.300 0.102 0.000 1.282 107 I CB 1.115 39.157 38.000 0.072 0.000 1.409 107 I HN 0.274 nan 8.210 nan 0.000 0.484 108 T N 3.853 118.561 114.554 0.257 0.000 2.919 108 T HA 0.743 5.093 4.350 -0.000 0.000 0.282 108 T C -0.667 174.254 174.700 0.367 0.000 1.020 108 T CA -0.890 61.331 62.100 0.200 0.000 0.994 108 T CB 2.220 71.151 68.868 0.104 0.000 1.180 108 T HN 0.305 nan 8.240 nan 0.000 0.566 109 L N 1.279 122.661 121.223 0.265 0.000 2.406 109 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 109 L C -1.363 175.544 176.870 0.062 0.000 0.980 109 L CA -0.374 54.584 54.840 0.196 0.000 0.831 109 L CB 1.819 44.066 42.059 0.314 0.000 1.253 109 L HN 0.878 nan 8.230 nan 0.000 0.406 110 D N 4.860 125.262 120.400 0.003 0.000 2.472 110 D HA 0.470 5.110 4.640 -0.000 0.000 0.234 110 D C 0.748 177.021 176.300 -0.045 0.000 1.088 110 D CA 0.694 54.690 54.000 -0.007 0.000 0.882 110 D CB 1.198 42.001 40.800 0.006 0.000 1.037 110 D HN 0.883 nan 8.370 nan 0.000 0.520 111 G N 5.317 114.093 108.800 -0.040 0.000 2.675 111 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.312 111 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.312 111 G C 0.495 175.332 174.900 -0.105 0.000 1.186 111 G CA 0.696 45.765 45.100 -0.051 0.000 0.965 111 G HN 0.666 nan 8.290 nan 0.000 0.548 112 D N 0.065 120.398 120.400 -0.111 0.000 2.538 112 D HA 0.339 4.979 4.640 -0.000 0.000 0.231 112 D C 0.149 176.331 176.300 -0.196 0.000 1.229 112 D CA 0.464 54.369 54.000 -0.159 0.000 0.828 112 D CB -0.066 40.692 40.800 -0.069 0.000 1.035 112 D HN 0.679 nan 8.370 nan 0.000 0.495 113 C N 1.201 120.378 119.300 -0.206 0.000 2.381 113 C HA 0.579 5.039 4.460 -0.000 0.000 0.328 113 C C -0.652 174.262 174.990 -0.126 0.000 1.190 113 C CA -0.868 58.077 59.018 -0.120 0.000 1.369 113 C CB -0.736 26.988 27.740 -0.027 0.000 2.029 113 C HN 0.139 nan 8.230 nan 0.000 0.448 114 F N 6.439 126.426 119.950 0.062 0.000 2.429 114 F HA 0.538 5.065 4.527 -0.000 0.000 0.348 114 F C 0.761 176.538 175.800 -0.039 0.000 1.109 114 F CA -0.321 57.747 58.000 0.114 0.000 1.232 114 F CB 0.533 39.686 39.000 0.255 0.000 1.157 114 F HN 0.296 nan 8.300 nan 0.000 0.564 115 I N 3.823 124.541 120.570 0.247 0.000 2.406 115 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 115 I C -0.948 175.340 176.117 0.286 0.000 0.999 115 I CA -1.206 60.162 61.300 0.113 0.000 1.124 115 I CB 0.869 38.936 38.000 0.112 0.000 1.289 115 I HN 0.366 nan 8.210 nan 0.000 0.441 116 Y N 3.083 123.476 120.300 0.154 0.000 2.360 116 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 116 Y C 0.639 176.571 175.900 0.052 0.000 1.039 116 Y CA -1.829 56.330 58.100 0.098 0.000 1.109 116 Y CB 1.203 39.744 38.460 0.135 0.000 1.201 116 Y HN 0.568 nan 8.280 nan 0.000 0.458 117 E N 4.125 124.414 120.200 0.148 0.000 2.267 117 E HA 0.460 4.810 4.350 -0.000 0.000 0.241 117 E C -1.350 175.237 176.600 -0.020 0.000 0.950 117 E CA -0.121 56.311 56.400 0.054 0.000 0.776 117 E CB 0.073 29.778 29.700 0.009 0.000 1.207 117 E HN 0.659 nan 8.360 nan 0.000 0.436 118 I N 2.758 123.342 120.570 0.024 0.000 2.488 118 I HA 0.441 4.611 4.170 -0.000 0.000 0.299 118 I C 0.037 176.134 176.117 -0.032 0.000 0.984 118 I CA -0.891 60.382 61.300 -0.045 0.000 1.250 118 I CB 1.360 39.383 38.000 0.037 0.000 1.389 118 I HN 0.347 nan 8.210 nan 0.000 0.488 119 R N 5.409 125.866 120.500 -0.072 0.000 2.538 119 R HA 0.530 4.870 4.340 -0.000 0.000 0.292 119 R C -2.078 174.234 176.300 0.020 0.000 1.008 119 R CA -0.555 55.520 56.100 -0.042 0.000 0.896 119 R CB 1.162 31.413 30.300 -0.083 0.000 1.187 119 R HN 0.514 nan 8.270 nan 0.000 0.440 120 F N 2.568 122.446 119.950 -0.120 0.000 2.547 120 F HA 0.559 5.086 4.527 -0.000 0.000 0.316 120 F C -1.411 174.356 175.800 -0.056 0.000 1.121 120 F CA -0.430 57.529 58.000 -0.067 0.000 0.911 120 F CB 2.100 41.101 39.000 0.001 0.000 1.179 120 F HN 0.647 nan 8.300 nan 0.000 0.443 121 D N 3.013 123.132 120.400 -0.469 0.000 2.964 121 D HA 0.625 5.265 4.640 -0.000 0.000 0.234 121 D C -0.954 175.101 176.300 -0.409 0.000 1.223 121 D CA -0.408 53.439 54.000 -0.255 0.000 0.889 121 D CB 2.258 42.970 40.800 -0.148 0.000 1.609 121 D HN 0.817 nan 8.370 nan 0.000 0.523 122 G N 0.251 108.996 108.800 -0.091 0.000 2.682 122 G HA2 0.654 4.614 3.960 -0.000 0.000 0.300 122 G HA3 0.654 4.614 3.960 -0.000 0.000 0.300 122 G C -0.845 174.136 174.900 0.136 0.000 1.391 122 G CA -0.733 44.396 45.100 0.049 0.000 0.990 122 G HN 0.493 nan 8.290 nan 0.000 0.501 123 V N -0.913 119.027 119.914 0.044 0.000 3.156 123 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 123 V C 0.535 176.591 176.094 -0.062 0.000 1.234 123 V CA -1.183 61.140 62.300 0.038 0.000 1.065 123 V CB 1.638 33.456 31.823 -0.009 0.000 1.088 123 V HN 0.729 nan 8.190 nan 0.000 0.451 124 N N -0.755 117.938 118.700 -0.011 0.000 2.678 124 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 124 N C -0.685 174.789 175.510 -0.059 0.000 1.119 124 N CA 1.051 54.079 53.050 -0.037 0.000 0.718 124 N CB -1.237 37.206 38.487 -0.073 0.000 1.060 124 N HN 0.702 nan 8.380 nan 0.000 0.552 125 F N 1.256 121.219 119.950 0.022 0.000 2.472 125 F HA 0.223 4.750 4.527 -0.000 0.000 0.364 125 F C -1.362 174.446 175.800 0.013 0.000 1.090 125 F CA -1.755 56.252 58.000 0.011 0.000 1.188 125 F CB 0.415 39.403 39.000 -0.021 0.000 1.105 125 F HN -0.127 nan 8.300 nan 0.000 0.536 126 P HA -0.048 nan 4.420 nan 0.000 0.261 126 P C 0.146 177.506 177.300 0.099 0.000 1.173 126 P CA 0.330 63.494 63.100 0.106 0.000 0.760 126 P CB 0.775 32.520 31.700 0.074 0.000 0.783 127 A N 4.369 127.233 122.820 0.074 0.000 1.940 127 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 127 A C 1.472 179.072 177.584 0.026 0.000 1.176 127 A CA 1.650 53.720 52.037 0.056 0.000 0.631 127 A CB -0.703 18.325 19.000 0.048 0.000 0.814 127 A HN 0.577 nan 8.150 nan 0.000 0.446 128 N N -0.045 118.665 118.700 0.016 0.000 2.230 128 N HA 0.111 4.850 4.740 -0.000 0.000 0.202 128 N C 0.876 176.367 175.510 -0.031 0.000 1.119 128 N CA 0.643 53.688 53.050 -0.008 0.000 0.851 128 N CB 0.170 38.653 38.487 -0.006 0.000 0.990 128 N HN 0.414 nan 8.380 nan 0.000 0.497 129 G N 1.931 110.718 108.800 -0.022 0.000 2.683 129 G HA2 0.119 4.079 3.960 -0.000 0.000 0.260 129 G HA3 0.119 4.079 3.960 -0.000 0.000 0.260 129 G C -1.422 173.386 174.900 -0.153 0.000 1.238 129 G CA -0.642 44.414 45.100 -0.073 0.000 0.934 129 G HN -0.030 nan 8.290 nan 0.000 0.534 130 P HA -0.032 nan 4.420 nan 0.000 0.219 130 P C 1.950 179.094 177.300 -0.261 0.000 1.150 130 P CA 0.279 63.176 63.100 -0.339 0.000 0.814 130 P CB 0.147 31.476 31.700 -0.618 0.000 0.787 131 V N -0.822 118.940 119.914 -0.252 0.000 2.283 131 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 131 V C 2.322 178.285 176.094 -0.219 0.000 1.039 131 V CA 1.677 63.813 62.300 -0.274 0.000 1.016 131 V CB -1.053 30.442 31.823 -0.546 0.000 0.650 131 V HN 0.059 nan 8.190 nan 0.000 0.449 132 M N -0.553 118.955 119.600 -0.154 0.000 2.175 132 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 132 M C 1.959 178.221 176.300 -0.063 0.000 1.063 132 M CA 1.464 56.721 55.300 -0.072 0.000 1.119 132 M CB -1.211 31.386 32.600 -0.005 0.000 1.377 132 M HN 0.332 nan 8.290 nan 0.000 0.415 133 Q N 0.615 120.369 119.800 -0.077 0.000 2.282 133 Q HA 0.070 4.410 4.340 -0.000 0.000 0.205 133 Q C -0.563 175.384 176.000 -0.089 0.000 0.915 133 Q CA -0.104 55.656 55.803 -0.071 0.000 0.949 133 Q CB -0.015 28.686 28.738 -0.062 0.000 1.035 133 Q HN 0.302 nan 8.270 nan 0.000 0.484 134 K N 0.690 121.021 120.400 -0.115 0.000 4.430 134 K HA -0.261 4.059 4.320 -0.000 0.000 0.283 134 K C -0.317 176.216 176.600 -0.112 0.000 0.845 134 K CA 0.574 56.780 56.287 -0.135 0.000 0.819 134 K CB -0.760 31.654 32.500 -0.142 0.000 1.735 134 K HN 0.350 nan 8.250 nan 0.000 0.429 135 R N 0.138 120.564 120.500 -0.123 0.000 2.596 135 R HA 0.022 4.362 4.340 -0.000 0.000 0.369 135 R C 0.602 176.831 176.300 -0.117 0.000 1.042 135 R CA 0.135 56.172 56.100 -0.105 0.000 1.120 135 R CB 0.749 30.986 30.300 -0.105 0.000 1.353 135 R HN 0.517 nan 8.270 nan 0.000 0.564 136 T N -2.959 111.513 114.554 -0.136 0.000 2.899 136 T HA 0.304 4.653 4.350 -0.000 0.000 0.284 136 T C 1.204 175.832 174.700 -0.120 0.000 1.004 136 T CA -0.636 61.377 62.100 -0.144 0.000 1.043 136 T CB 1.987 70.747 68.868 -0.180 0.000 1.013 136 T HN -0.181 nan 8.240 nan 0.000 0.518 137 V N 1.058 120.900 119.914 -0.121 0.000 2.806 137 V HA 0.335 4.455 4.120 -0.000 0.000 0.239 137 V C 0.005 176.062 176.094 -0.062 0.000 1.113 137 V CA 0.891 63.147 62.300 -0.073 0.000 1.137 137 V CB -0.527 31.257 31.823 -0.066 0.000 0.865 137 V HN 1.210 nan 8.190 nan 0.000 0.482 138 K N -2.394 117.939 120.400 -0.113 0.000 3.342 138 K HA 0.155 4.475 4.320 -0.000 0.000 0.345 138 K C -1.984 174.554 176.600 -0.103 0.000 1.095 138 K CA -0.795 55.447 56.287 -0.075 0.000 0.829 138 K CB -0.365 32.172 32.500 0.062 0.000 1.471 138 K HN -0.009 nan 8.250 nan 0.000 0.428 139 W N 1.487 122.850 121.300 0.104 0.000 2.316 139 W HA 0.430 5.090 4.660 -0.000 0.000 0.321 139 W C 0.383 176.954 176.519 0.087 0.000 1.203 139 W CA -0.133 57.269 57.345 0.095 0.000 1.214 139 W CB 0.826 30.333 29.460 0.079 0.000 1.169 139 W HN 0.289 nan 8.180 nan 0.000 0.561 140 E N 2.445 122.858 120.200 0.354 0.000 2.345 140 E HA 0.239 4.589 4.350 -0.000 0.000 0.259 140 E C -1.936 174.779 176.600 0.192 0.000 1.117 140 E CA -1.651 54.892 56.400 0.238 0.000 0.913 140 E CB -0.114 29.718 29.700 0.219 0.000 1.057 140 E HN 0.020 nan 8.360 nan 0.000 0.432 141 P HA 0.003 nan 4.420 nan 0.000 0.271 141 P C -0.495 176.845 177.300 0.067 0.000 1.233 141 P CA 0.181 63.337 63.100 0.094 0.000 0.789 141 P CB 0.602 32.338 31.700 0.060 0.000 0.951 142 S N -1.341 114.395 115.700 0.060 0.000 2.752 142 S HA 0.727 5.196 4.470 -0.000 0.000 0.284 142 S C -1.229 173.414 174.600 0.072 0.000 1.189 142 S CA -0.603 57.621 58.200 0.040 0.000 0.835 142 S CB 1.235 64.420 63.200 -0.026 0.000 1.192 142 S HN 0.251 nan 8.310 nan 0.000 0.506 143 T N 1.171 115.774 114.554 0.081 0.000 3.066 143 T HA 0.428 4.778 4.350 -0.000 0.000 0.318 143 T C -1.149 173.647 174.700 0.159 0.000 0.979 143 T CA -0.412 61.768 62.100 0.133 0.000 1.025 143 T CB 1.147 70.091 68.868 0.127 0.000 1.002 143 T HN 0.682 nan 8.240 nan 0.000 0.453 144 E N 2.439 122.753 120.200 0.190 0.000 2.301 144 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 144 E C -0.788 175.832 176.600 0.033 0.000 1.030 144 E CA -0.765 55.713 56.400 0.130 0.000 0.852 144 E CB 0.596 30.416 29.700 0.200 0.000 1.060 144 E HN 0.159 nan 8.360 nan 0.000 0.401 145 K N 3.451 123.825 120.400 -0.044 0.000 2.293 145 K HA 0.331 4.651 4.320 -0.000 0.000 0.267 145 K C -1.213 175.210 176.600 -0.296 0.000 1.010 145 K CA -0.429 55.674 56.287 -0.307 0.000 0.875 145 K CB 1.034 33.442 32.500 -0.152 0.000 1.106 145 K HN 0.305 nan 8.250 nan 0.000 0.450 146 L N 4.854 125.690 121.223 -0.645 0.000 2.295 146 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 146 L C -0.815 175.743 176.870 -0.518 0.000 1.035 146 L CA -0.616 53.905 54.840 -0.531 0.000 0.806 146 L CB 0.316 41.970 42.059 -0.676 0.000 1.214 146 L HN 0.551 nan 8.230 nan 0.000 0.426 147 Y N 0.793 120.902 120.300 -0.318 0.000 2.571 147 Y HA 0.782 5.332 4.550 -0.000 0.000 0.341 147 Y C -0.908 174.941 175.900 -0.085 0.000 1.076 147 Y CA -1.686 56.337 58.100 -0.127 0.000 1.029 147 Y CB 0.822 39.329 38.460 0.079 0.000 1.308 147 Y HN 0.136 nan 8.280 nan 0.000 0.461 148 V N 3.144 123.074 119.914 0.027 0.000 2.546 148 V HA 0.619 4.739 4.120 -0.000 0.000 0.284 148 V C -0.451 175.649 176.094 0.010 0.000 1.050 148 V CA -0.255 62.002 62.300 -0.072 0.000 0.981 148 V CB 1.136 32.929 31.823 -0.050 0.000 0.990 148 V HN 0.738 nan 8.190 nan 0.000 0.474 149 R N 3.552 124.013 120.500 -0.064 0.000 2.531 149 R HA 0.406 4.746 4.340 -0.000 0.000 0.293 149 R C -0.932 175.351 176.300 -0.027 0.000 1.124 149 R CA -0.401 55.697 56.100 -0.003 0.000 0.945 149 R CB 0.367 30.679 30.300 0.019 0.000 1.195 149 R HN 0.695 nan 8.270 nan 0.000 0.433 150 D N 3.806 124.201 120.400 -0.007 0.000 2.716 150 D HA -0.146 4.494 4.640 -0.000 0.000 0.239 150 D C 0.746 177.038 176.300 -0.013 0.000 1.125 150 D CA 2.117 56.112 54.000 -0.008 0.000 0.681 150 D CB -1.185 39.611 40.800 -0.006 0.000 1.070 150 D HN 1.066 nan 8.370 nan 0.000 0.432 151 G N -2.337 106.452 108.800 -0.018 0.000 2.189 151 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.267 151 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.267 151 G C 0.556 175.442 174.900 -0.022 0.000 0.975 151 G CA 1.386 46.479 45.100 -0.012 0.000 0.644 151 G HN 1.337 nan 8.290 nan 0.000 0.537 152 V N -3.027 116.846 119.914 -0.068 0.000 3.182 152 V HA 0.930 5.050 4.120 -0.000 0.000 0.311 152 V C -0.012 175.910 176.094 -0.288 0.000 1.221 152 V CA -1.347 60.888 62.300 -0.108 0.000 1.060 152 V CB 1.974 33.779 31.823 -0.029 0.000 1.164 152 V HN 0.777 nan 8.190 nan 0.000 0.466 153 L N 1.862 122.847 121.223 -0.397 0.000 2.325 153 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 153 L C -0.143 176.566 176.870 -0.269 0.000 1.004 153 L CA -0.297 54.278 54.840 -0.441 0.000 0.823 153 L CB 1.033 42.623 42.059 -0.782 0.000 1.236 153 L HN 0.720 nan 8.230 nan 0.000 0.415 154 K N 3.287 123.382 120.400 -0.508 0.000 2.090 154 K HA 0.843 5.163 4.320 -0.000 0.000 0.249 154 K C -0.230 176.068 176.600 -0.504 0.000 0.995 154 K CA -0.592 55.294 56.287 -0.669 0.000 0.914 154 K CB 1.725 33.441 32.500 -1.307 0.000 1.057 154 K HN 0.809 nan 8.250 nan 0.000 0.462 155 G N 1.890 110.501 108.800 -0.315 0.000 2.513 155 G HA2 0.263 4.223 3.960 -0.000 0.000 0.282 155 G HA3 0.263 4.223 3.960 -0.000 0.000 0.282 155 G C -1.347 173.553 174.900 0.000 0.000 1.397 155 G CA -0.516 44.554 45.100 -0.050 0.000 1.291 155 G HN 0.355 nan 8.290 nan 0.000 0.596 156 D N 0.301 120.760 120.400 0.098 0.000 2.299 156 D HA 0.710 5.350 4.640 -0.000 0.000 0.243 156 D C -0.668 175.669 176.300 0.061 0.000 0.982 156 D CA -0.559 53.501 54.000 0.100 0.000 0.924 156 D CB 3.023 43.914 40.800 0.152 0.000 1.238 156 D HN 0.465 nan 8.370 nan 0.000 0.484 157 V N 1.119 121.045 119.914 0.021 0.000 2.950 157 V HA 0.216 4.336 4.120 -0.000 0.000 0.295 157 V C -1.754 174.248 176.094 -0.153 0.000 1.297 157 V CA -0.828 61.435 62.300 -0.062 0.000 0.962 157 V CB 2.196 33.945 31.823 -0.123 0.000 1.081 157 V HN 0.419 nan 8.190 nan 0.000 0.432 158 N N 6.959 125.589 118.700 -0.117 0.000 2.401 158 N HA 0.417 5.157 4.740 -0.000 0.000 0.255 158 N C -0.536 174.862 175.510 -0.186 0.000 1.110 158 N CA -0.161 52.815 53.050 -0.124 0.000 0.949 158 N CB 1.052 39.505 38.487 -0.056 0.000 1.110 158 N HN 0.580 nan 8.380 nan 0.000 0.490 159 M N 1.258 120.693 119.600 -0.275 0.000 2.423 159 M HA 0.582 5.062 4.480 -0.000 0.000 0.335 159 M C -0.097 176.281 176.300 0.129 0.000 1.177 159 M CA -0.972 54.202 55.300 -0.210 0.000 1.038 159 M CB 1.571 33.728 32.600 -0.738 0.000 1.641 159 M HN 0.398 nan 8.290 nan 0.000 0.455 160 A N 3.406 126.424 122.820 0.330 0.000 2.408 160 A HA 0.734 5.053 4.320 -0.000 0.000 0.295 160 A C -1.262 176.481 177.584 0.266 0.000 1.040 160 A CA -0.652 51.557 52.037 0.285 0.000 0.707 160 A CB 1.159 20.286 19.000 0.212 0.000 1.235 160 A HN 0.828 nan 8.150 nan 0.000 0.418 161 L N 2.708 123.922 121.223 -0.014 0.000 2.276 161 L HA 0.354 4.694 4.340 -0.000 0.000 0.286 161 L C -0.117 176.695 176.870 -0.096 0.000 1.061 161 L CA -0.792 53.889 54.840 -0.264 0.000 0.807 161 L CB 1.345 43.150 42.059 -0.425 0.000 1.177 161 L HN 0.752 nan 8.230 nan 0.000 0.429 162 L N 5.279 126.400 121.223 -0.170 0.000 2.410 162 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 162 L C -0.497 176.231 176.870 -0.237 0.000 1.152 162 L CA 0.526 55.144 54.840 -0.370 0.000 0.855 162 L CB 0.439 42.349 42.059 -0.249 0.000 1.129 162 L HN 0.396 nan 8.230 nan 0.000 0.463 163 L N 4.209 125.292 121.223 -0.234 0.000 2.360 163 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 163 L C 0.258 177.057 176.870 -0.118 0.000 1.057 163 L CA -0.882 53.874 54.840 -0.140 0.000 0.803 163 L CB 1.360 43.357 42.059 -0.103 0.000 1.207 163 L HN 0.691 nan 8.230 nan 0.000 0.445 164 E N 0.749 120.896 120.200 -0.088 0.000 2.376 164 E HA 0.308 4.658 4.350 -0.000 0.000 0.266 164 E C 0.655 177.222 176.600 -0.055 0.000 1.009 164 E CA 0.215 56.577 56.400 -0.062 0.000 0.902 164 E CB 0.625 30.297 29.700 -0.047 0.000 0.972 164 E HN 0.810 nan 8.360 nan 0.000 0.439 165 G N 2.170 110.944 108.800 -0.044 0.000 2.159 165 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.227 165 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.227 165 G C 0.666 175.548 174.900 -0.030 0.000 0.986 165 G CA -0.173 44.908 45.100 -0.031 0.000 0.651 165 G HN 1.574 nan 8.290 nan 0.000 0.523 166 G N -1.161 107.608 108.800 -0.052 0.000 2.828 166 G HA2 0.489 4.449 3.960 -0.000 0.000 0.463 166 G HA3 0.489 4.449 3.960 -0.000 0.000 0.463 166 G C 1.282 176.154 174.900 -0.046 0.000 1.394 166 G CA 1.121 46.190 45.100 -0.051 0.000 0.862 166 G HN 2.700 nan 8.290 nan 0.000 0.540 167 G N -1.464 107.343 108.800 0.012 0.000 2.758 167 G HA2 0.391 4.351 3.960 -0.000 0.000 0.686 167 G HA3 0.391 4.351 3.960 -0.000 0.000 0.686 167 G C -0.509 174.406 174.900 0.024 0.000 1.389 167 G CA 0.774 45.939 45.100 0.108 0.000 0.845 167 G HN 2.023 nan 8.290 nan 0.000 0.572 168 H N -1.243 117.868 119.070 0.068 0.000 2.812 168 H HA 0.764 5.320 4.556 -0.000 0.000 0.355 168 H C -0.916 174.522 175.328 0.183 0.000 1.207 168 H CA -0.511 55.595 56.048 0.097 0.000 1.217 168 H CB 1.704 31.513 29.762 0.078 0.000 1.874 168 H HN 0.795 nan 8.280 nan 0.000 0.581 169 Y N 1.205 121.596 120.300 0.152 0.000 2.333 169 Y HA 0.384 4.934 4.550 -0.000 0.000 0.324 169 Y C -1.017 174.992 175.900 0.181 0.000 1.033 169 Y CA -1.034 57.144 58.100 0.130 0.000 1.224 169 Y CB 0.620 39.121 38.460 0.069 0.000 1.120 169 Y HN 0.457 nan 8.280 nan 0.000 0.457 170 R N 3.749 124.256 120.500 0.012 0.000 2.490 170 R HA 0.568 4.908 4.340 -0.000 0.000 0.278 170 R C -0.925 175.252 176.300 -0.205 0.000 1.069 170 R CA -0.216 55.851 56.100 -0.055 0.000 1.080 170 R CB 1.302 31.604 30.300 0.004 0.000 1.030 170 R HN 0.779 nan 8.270 nan 0.000 0.491 171 C N 1.721 120.926 119.300 -0.159 0.000 2.985 171 C HA 0.388 4.848 4.460 -0.000 0.000 0.332 171 C C -1.690 173.192 174.990 -0.180 0.000 1.164 171 C CA -0.669 58.163 59.018 -0.310 0.000 1.347 171 C CB 1.832 29.225 27.740 -0.578 0.000 1.764 171 C HN 0.725 nan 8.230 nan 0.000 0.489 172 D N 3.661 123.986 120.400 -0.125 0.000 2.308 172 D HA 0.488 5.128 4.640 -0.000 0.000 0.242 172 D C -0.748 175.639 176.300 0.145 0.000 1.059 172 D CA -0.008 53.973 54.000 -0.031 0.000 0.830 172 D CB 1.135 41.916 40.800 -0.032 0.000 1.161 172 D HN 0.330 nan 8.370 nan 0.000 0.494 173 F N 1.355 121.203 119.950 -0.170 0.000 2.394 173 F HA 0.378 4.905 4.527 -0.000 0.000 0.340 173 F C 0.889 176.610 175.800 -0.132 0.000 1.105 173 F CA -0.701 57.191 58.000 -0.179 0.000 1.124 173 F CB 1.081 39.947 39.000 -0.224 0.000 1.145 173 F HN -0.058 nan 8.300 nan 0.000 0.505 174 K N 2.215 122.619 120.400 0.006 0.000 2.656 174 K HA 0.385 4.704 4.320 -0.000 0.000 0.241 174 K C -1.079 175.442 176.600 -0.132 0.000 0.967 174 K CA -0.400 55.865 56.287 -0.038 0.000 0.946 174 K CB 1.682 34.167 32.500 -0.025 0.000 1.164 174 K HN 0.553 nan 8.250 nan 0.000 0.459 175 T N 0.996 115.425 114.554 -0.207 0.000 2.855 175 T HA 0.394 4.744 4.350 -0.000 0.000 0.281 175 T C -0.228 174.178 174.700 -0.490 0.000 1.007 175 T CA -0.590 61.279 62.100 -0.386 0.000 1.009 175 T CB 1.654 70.157 68.868 -0.609 0.000 0.983 175 T HN 0.251 nan 8.240 nan 0.000 0.455 176 T N 2.984 117.285 114.554 -0.420 0.000 2.833 176 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 176 T C -1.099 173.484 174.700 -0.195 0.000 1.015 176 T CA -0.564 61.353 62.100 -0.306 0.000 0.963 176 T CB 0.085 68.879 68.868 -0.123 0.000 0.955 176 T HN 0.398 nan 8.240 nan 0.000 0.449 177 Y N 2.024 122.426 120.300 0.170 0.000 2.320 177 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 177 Y C 0.780 176.893 175.900 0.356 0.000 1.055 177 Y CA -1.085 57.252 58.100 0.394 0.000 1.143 177 Y CB 1.050 39.766 38.460 0.426 0.000 1.193 177 Y HN 0.354 nan 8.280 nan 0.000 0.477 178 K N 2.446 123.197 120.400 0.585 0.000 2.572 178 K HA 0.654 4.974 4.320 -0.000 0.000 0.244 178 K C -0.746 176.055 176.600 0.335 0.000 0.965 178 K CA -0.675 55.849 56.287 0.395 0.000 0.943 178 K CB 1.564 34.199 32.500 0.224 0.000 1.154 178 K HN 0.758 nan 8.250 nan 0.000 0.447 179 A N 2.639 125.561 122.820 0.171 0.000 2.488 179 A HA 0.055 4.374 4.320 -0.000 0.000 0.249 179 A C 0.509 178.077 177.584 -0.027 0.000 1.083 179 A CA -0.024 51.934 52.037 -0.132 0.000 0.768 179 A CB 0.146 18.771 19.000 -0.625 0.000 1.017 179 A HN 0.760 nan 8.150 nan 0.000 0.496 180 K N 1.065 121.441 120.400 -0.040 0.000 2.632 180 K HA -0.027 4.293 4.320 -0.000 0.000 0.196 180 K C 0.369 176.935 176.600 -0.056 0.000 1.023 180 K CA 0.938 57.198 56.287 -0.044 0.000 1.098 180 K CB -0.454 32.003 32.500 -0.072 0.000 0.862 180 K HN 0.812 nan 8.250 nan 0.000 0.504 181 K N -2.700 117.660 120.400 -0.067 0.000 2.580 181 K HA 0.252 4.572 4.320 -0.000 0.000 0.288 181 K C -1.224 175.345 176.600 -0.052 0.000 1.041 181 K CA -0.994 55.260 56.287 -0.054 0.000 0.855 181 K CB 1.027 33.489 32.500 -0.064 0.000 1.543 181 K HN -0.169 nan 8.250 nan 0.000 0.388 182 V N 2.174 122.066 119.914 -0.036 0.000 2.488 182 V HA 0.525 4.645 4.120 -0.000 0.000 0.277 182 V C -0.466 175.601 176.094 -0.044 0.000 1.046 182 V CA 0.092 62.379 62.300 -0.022 0.000 0.986 182 V CB 0.725 32.543 31.823 -0.009 0.000 0.989 182 V HN 0.640 nan 8.190 nan 0.000 0.475 183 V N 3.535 123.424 119.914 -0.041 0.000 3.130 183 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 183 V C -0.330 175.767 176.094 0.005 0.000 1.158 183 V CA -1.005 61.255 62.300 -0.067 0.000 1.029 183 V CB 1.673 33.370 31.823 -0.211 0.000 1.057 183 V HN 0.935 nan 8.190 nan 0.000 0.436 184 Q N 0.861 120.656 119.800 -0.009 0.000 2.386 184 Q HA 0.383 4.723 4.340 -0.000 0.000 0.282 184 Q C -1.114 174.923 176.000 0.061 0.000 1.050 184 Q CA 0.065 55.875 55.803 0.012 0.000 0.918 184 Q CB 0.668 29.397 28.738 -0.015 0.000 1.266 184 Q HN 0.744 nan 8.270 nan 0.000 0.423 185 L N 6.662 127.906 121.223 0.036 0.000 2.294 185 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 185 L C -1.895 174.968 176.870 -0.011 0.000 1.015 185 L CA -2.149 52.694 54.840 0.006 0.000 0.831 185 L CB 1.163 43.212 42.059 -0.017 0.000 1.217 185 L HN 0.637 nan 8.230 nan 0.000 0.420 186 P HA 0.096 nan 4.420 nan 0.000 0.270 186 P C -0.819 176.521 177.300 0.067 0.000 1.223 186 P CA -0.331 62.771 63.100 0.004 0.000 0.785 186 P CB 1.262 32.942 31.700 -0.034 0.000 0.923 187 D N -0.296 120.160 120.400 0.094 0.000 2.414 187 D HA 0.066 4.706 4.640 -0.000 0.000 0.259 187 D C 0.016 176.450 176.300 0.223 0.000 1.269 187 D CA 0.056 54.136 54.000 0.133 0.000 1.028 187 D CB 0.015 40.882 40.800 0.113 0.000 1.093 187 D HN 0.350 nan 8.370 nan 0.000 0.545 188 Y N 1.290 121.619 120.300 0.047 0.000 2.610 188 Y HA 0.030 4.580 4.550 -0.000 0.000 0.332 188 Y C 0.693 176.563 175.900 -0.049 0.000 1.201 188 Y CA 0.831 58.902 58.100 -0.049 0.000 1.465 188 Y CB 0.076 38.471 38.460 -0.109 0.000 1.283 188 Y HN 0.315 nan 8.280 nan 0.000 0.563 189 H N 3.020 121.687 119.070 -0.671 0.000 2.932 189 H HA 0.401 4.957 4.556 -0.000 0.000 0.307 189 H C -2.040 172.747 175.328 -0.902 0.000 1.391 189 H CA -1.194 54.510 56.048 -0.573 0.000 1.130 189 H CB 0.506 30.167 29.762 -0.168 0.000 1.836 189 H HN 0.478 nan 8.280 nan 0.000 0.522 190 F N -0.458 119.312 119.950 -0.301 0.000 2.598 190 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 190 F C -0.197 175.524 175.800 -0.133 0.000 1.057 190 F CA -1.131 56.681 58.000 -0.313 0.000 0.957 190 F CB 2.099 40.865 39.000 -0.389 0.000 1.278 190 F HN 0.309 nan 8.300 nan 0.000 0.484 191 V N 1.374 121.351 119.914 0.104 0.000 2.488 191 V HA 0.250 4.370 4.120 -0.000 0.000 0.293 191 V C -1.111 174.890 176.094 -0.155 0.000 1.027 191 V CA -0.913 61.338 62.300 -0.082 0.000 0.862 191 V CB 1.488 33.180 31.823 -0.219 0.000 1.008 191 V HN 0.613 nan 8.190 nan 0.000 0.428 192 D N 3.770 124.087 120.400 -0.140 0.000 2.351 192 D HA 0.332 4.971 4.640 -0.000 0.000 0.251 192 D C -0.209 175.905 176.300 -0.310 0.000 1.137 192 D CA 0.218 54.120 54.000 -0.164 0.000 0.879 192 D CB 0.810 41.486 40.800 -0.207 0.000 1.181 192 D HN 0.478 nan 8.370 nan 0.000 0.448 193 H N 1.578 120.607 119.070 -0.069 0.000 2.710 193 H HA 0.597 5.153 4.556 -0.000 0.000 0.361 193 H C -0.198 175.107 175.328 -0.040 0.000 1.175 193 H CA -0.639 55.372 56.048 -0.062 0.000 1.206 193 H CB 2.307 32.033 29.762 -0.061 0.000 1.750 193 H HN 0.313 nan 8.280 nan 0.000 0.553 194 R N 2.034 122.630 120.500 0.160 0.000 2.983 194 R HA 0.268 4.608 4.340 -0.000 0.000 0.290 194 R C -1.993 174.411 176.300 0.173 0.000 1.327 194 R CA -0.178 56.004 56.100 0.136 0.000 1.062 194 R CB 0.598 30.957 30.300 0.097 0.000 1.307 194 R HN 0.621 nan 8.270 nan 0.000 0.389 195 I N 2.140 122.817 120.570 0.178 0.000 2.648 195 I HA 0.558 4.728 4.170 -0.000 0.000 0.304 195 I C -1.024 175.234 176.117 0.235 0.000 1.009 195 I CA -0.532 60.890 61.300 0.203 0.000 1.114 195 I CB 1.850 39.954 38.000 0.174 0.000 1.293 195 I HN 0.720 nan 8.210 nan 0.000 0.449 196 E N 5.732 126.068 120.200 0.226 0.000 2.363 196 E HA 0.390 4.740 4.350 -0.000 0.000 0.281 196 E C -1.422 175.268 176.600 0.151 0.000 0.953 196 E CA -0.584 55.932 56.400 0.194 0.000 0.778 196 E CB 2.430 32.224 29.700 0.156 0.000 1.220 196 E HN 0.454 nan 8.360 nan 0.000 0.431 197 I N 3.953 124.612 120.570 0.148 0.000 2.379 197 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 197 I C 1.111 177.256 176.117 0.046 0.000 1.063 197 I CA -0.224 61.140 61.300 0.108 0.000 1.351 197 I CB 0.543 38.630 38.000 0.145 0.000 1.410 197 I HN 0.349 nan 8.210 nan 0.000 0.505 198 K N 3.896 124.251 120.400 -0.076 0.000 2.243 198 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 198 K C 0.610 177.167 176.600 -0.073 0.000 1.051 198 K CA 0.505 56.719 56.287 -0.122 0.000 0.970 198 K CB -0.021 32.274 32.500 -0.342 0.000 0.755 198 K HN 0.748 nan 8.250 nan 0.000 0.465 199 S N -0.367 115.298 115.700 -0.059 0.000 2.672 199 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 199 S C -1.335 173.219 174.600 -0.078 0.000 1.171 199 S CA -0.869 57.261 58.200 -0.116 0.000 0.817 199 S CB 1.843 64.953 63.200 -0.151 0.000 1.150 199 S HN 0.510 nan 8.310 nan 0.000 0.478 200 H N -1.897 117.022 119.070 -0.253 0.000 2.868 200 H HA 0.421 4.977 4.556 -0.000 0.000 0.258 200 H C -1.763 173.324 175.328 -0.402 0.000 1.271 200 H CA -0.497 55.331 56.048 -0.367 0.000 1.607 200 H CB -0.861 28.571 29.762 -0.551 0.000 1.874 200 H HN 0.725 nan 8.280 nan 0.000 0.487 201 D N 1.178 121.369 120.400 -0.348 0.000 2.414 201 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 201 D C 1.211 177.337 176.300 -0.290 0.000 1.252 201 D CA -0.884 52.932 54.000 -0.307 0.000 0.999 201 D CB 0.871 41.564 40.800 -0.177 0.000 1.093 201 D HN 0.492 nan 8.370 nan 0.000 0.515 202 K N -0.247 120.031 120.400 -0.204 0.000 2.089 202 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 202 K C 0.282 176.845 176.600 -0.060 0.000 1.048 202 K CA 1.885 58.096 56.287 -0.126 0.000 0.926 202 K CB -0.607 31.850 32.500 -0.072 0.000 0.714 202 K HN 0.753 nan 8.250 nan 0.000 0.448 203 D N -2.373 118.014 120.400 -0.021 0.000 2.559 203 D HA 0.030 4.670 4.640 -0.000 0.000 0.234 203 D C -0.556 175.893 176.300 0.248 0.000 1.226 203 D CA -0.627 53.456 54.000 0.138 0.000 0.830 203 D CB -0.508 40.319 40.800 0.045 0.000 1.028 203 D HN 0.071 nan 8.370 nan 0.000 0.492 204 Y N -0.303 119.949 120.300 -0.080 0.000 3.305 204 Y HA -0.320 4.230 4.550 -0.000 0.000 0.212 204 Y C 0.745 176.540 175.900 -0.176 0.000 1.248 204 Y CA 0.079 58.048 58.100 -0.218 0.000 1.359 204 Y CB -3.094 35.102 38.460 -0.439 0.000 1.407 204 Y HN 0.239 nan 8.280 nan 0.000 0.572 205 N N 0.041 118.739 118.700 -0.002 0.000 2.270 205 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 205 N C -0.028 175.478 175.510 -0.007 0.000 1.016 205 N CA 0.998 54.058 53.050 0.017 0.000 0.870 205 N CB 0.017 38.504 38.487 -0.000 0.000 0.979 205 N HN 0.397 nan 8.380 nan 0.000 0.431 206 N N -0.222 118.439 118.700 -0.065 0.000 2.354 206 N HA 0.452 5.192 4.740 -0.000 0.000 0.287 206 N C -1.750 173.681 175.510 -0.131 0.000 1.016 206 N CA -0.404 52.600 53.050 -0.078 0.000 0.871 206 N CB 2.703 41.147 38.487 -0.072 0.000 1.299 206 N HN -0.241 nan 8.380 nan 0.000 0.482 207 V N 1.757 121.591 119.914 -0.134 0.000 2.686 207 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 207 V C -0.778 175.265 176.094 -0.085 0.000 1.065 207 V CA -0.902 61.305 62.300 -0.155 0.000 0.894 207 V CB 1.963 33.569 31.823 -0.362 0.000 1.004 207 V HN 0.671 nan 8.190 nan 0.000 0.424 208 N N 3.639 122.293 118.700 -0.076 0.000 2.422 208 N HA 0.602 5.342 4.740 -0.000 0.000 0.266 208 N C -1.253 174.207 175.510 -0.085 0.000 1.007 208 N CA -0.267 52.734 53.050 -0.082 0.000 0.941 208 N CB 1.416 39.826 38.487 -0.128 0.000 1.115 208 N HN 0.619 nan 8.380 nan 0.000 0.492 209 L N 3.700 124.921 121.223 -0.004 0.000 2.365 209 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 209 L C -1.138 175.868 176.870 0.226 0.000 1.000 209 L CA -0.475 54.418 54.840 0.088 0.000 0.819 209 L CB 1.359 43.525 42.059 0.179 0.000 1.284 209 L HN 0.748 nan 8.230 nan 0.000 0.418 210 H N 2.987 122.112 119.070 0.093 0.000 2.747 210 H HA 0.618 5.173 4.556 -0.000 0.000 0.371 210 H C -1.284 174.100 175.328 0.094 0.000 1.161 210 H CA -0.947 55.141 56.048 0.067 0.000 1.167 210 H CB 2.500 32.298 29.762 0.060 0.000 1.732 210 H HN 0.549 nan 8.280 nan 0.000 0.544 211 E N 1.194 121.505 120.200 0.185 0.000 2.372 211 E HA 0.149 4.499 4.350 -0.000 0.000 0.279 211 E C -1.881 174.825 176.600 0.177 0.000 0.946 211 E CA -0.638 55.865 56.400 0.172 0.000 0.769 211 E CB 2.995 32.782 29.700 0.144 0.000 1.230 211 E HN 0.745 nan 8.360 nan 0.000 0.442 212 H N 1.297 120.415 119.070 0.080 0.000 2.934 212 H HA 0.671 5.227 4.556 -0.000 0.000 0.340 212 H C -1.891 173.461 175.328 0.040 0.000 1.008 212 H CA -0.536 55.542 56.048 0.051 0.000 1.317 212 H CB 1.467 31.254 29.762 0.041 0.000 1.670 212 H HN 0.507 nan 8.280 nan 0.000 0.516 213 A N 4.554 127.464 122.820 0.149 0.000 2.371 213 A HA 0.453 4.772 4.320 -0.000 0.000 0.311 213 A C -0.989 176.502 177.584 -0.154 0.000 1.068 213 A CA -0.697 51.260 52.037 -0.133 0.000 0.744 213 A CB 1.808 20.722 19.000 -0.143 0.000 1.239 213 A HN 0.810 nan 8.150 nan 0.000 0.435 214 E N 1.420 121.452 120.200 -0.281 0.000 2.281 214 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 214 E C -0.542 175.950 176.600 -0.180 0.000 0.893 214 E CA -0.536 55.743 56.400 -0.201 0.000 0.798 214 E CB 1.626 31.205 29.700 -0.200 0.000 1.245 214 E HN 0.963 nan 8.360 nan 0.000 0.410 215 A N 4.032 126.700 122.820 -0.254 0.000 2.316 215 A HA 0.610 4.930 4.320 -0.000 0.000 0.284 215 A C -0.602 176.987 177.584 0.009 0.000 1.115 215 A CA -0.212 51.693 52.037 -0.220 0.000 0.812 215 A CB 0.453 18.962 19.000 -0.818 0.000 1.064 215 A HN 0.772 nan 8.150 nan 0.000 0.489 216 H N -0.666 118.386 119.070 -0.029 0.000 2.981 216 H HA 0.653 5.209 4.556 -0.000 0.000 0.327 216 H C -0.488 174.967 175.328 0.211 0.000 1.342 216 H CA -0.197 55.874 56.048 0.038 0.000 1.123 216 H CB 0.354 30.108 29.762 -0.012 0.000 1.851 216 H HN 0.731 nan 8.280 nan 0.000 0.531 217 S N -0.084 115.663 115.700 0.078 0.000 2.671 217 S HA 0.572 5.042 4.470 -0.000 0.000 0.272 217 S C 0.888 175.528 174.600 0.067 0.000 1.174 217 S CA -0.258 58.029 58.200 0.146 0.000 1.004 217 S CB 0.676 63.964 63.200 0.146 0.000 1.077 217 S HN 0.971 nan 8.310 nan 0.000 0.553 218 G N -0.382 108.548 108.800 0.218 0.000 2.636 218 G HA2 0.432 4.392 3.960 -0.000 0.000 0.246 218 G HA3 0.432 4.392 3.960 -0.000 0.000 0.246 218 G C 0.025 174.922 174.900 -0.005 0.000 1.216 218 G CA -0.617 44.489 45.100 0.011 0.000 0.854 218 G HN 1.050 nan 8.290 nan 0.000 0.572 219 L N 0.217 121.404 121.223 -0.059 0.000 2.483 219 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 219 L C -1.890 174.987 176.870 0.012 0.000 1.220 219 L CA -1.025 53.807 54.840 -0.013 0.000 0.833 219 L CB -0.480 41.556 42.059 -0.039 0.000 1.102 219 L HN 0.292 nan 8.230 nan 0.000 0.490 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.113 63.100 0.022 0.000 0.800 220 P CB 0.000 31.714 31.700 0.023 0.000 0.726