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 1zm7_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVDLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.708 174.700 0.014 0.000 1.109 12 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 12 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 13 K N 1.577 121.985 120.400 0.013 0.000 2.237 13 K HA 0.389 4.711 4.320 0.002 0.000 0.270 13 K C -0.128 176.526 176.600 0.089 0.000 1.015 13 K CA -0.863 55.454 56.287 0.051 0.000 0.949 13 K CB 0.824 33.365 32.500 0.068 0.000 0.976 13 K HN 0.632 nan 8.250 nan 0.000 0.472 14 Y N 1.345 121.651 120.300 0.010 0.000 2.702 14 Y HA -0.015 4.537 4.550 0.002 0.000 0.336 14 Y C 1.014 176.949 175.900 0.058 0.000 1.235 14 Y CA 1.252 59.368 58.100 0.027 0.000 1.492 14 Y CB 0.239 38.715 38.460 0.027 0.000 1.308 14 Y HN 0.890 nan 8.280 nan 0.000 0.589 15 A N 3.089 125.463 122.820 -0.744 0.000 3.413 15 A HA -0.356 3.966 4.320 0.002 0.000 0.268 15 A C 0.658 178.138 177.584 -0.173 0.000 1.128 15 A CA 1.100 52.849 52.037 -0.480 0.000 1.062 15 A CB -2.562 16.214 19.000 -0.374 0.000 1.121 15 A HN 0.844 nan 8.150 nan 0.000 0.895 16 E N -0.490 119.611 120.200 -0.166 0.000 2.465 16 E HA 0.357 4.709 4.350 0.002 0.000 0.260 16 E C 1.446 177.902 176.600 -0.239 0.000 0.980 16 E CA 1.554 57.770 56.400 -0.308 0.000 0.927 16 E CB -0.172 29.393 29.700 -0.226 0.000 0.934 16 E HN 1.857 nan 8.360 nan 0.000 0.459 17 G N 3.138 111.775 108.800 -0.273 0.000 2.155 17 G HA2 -0.343 3.618 3.960 0.002 0.000 0.257 17 G HA3 -0.343 3.618 3.960 0.002 0.000 0.257 17 G C 0.771 175.623 174.900 -0.081 0.000 0.983 17 G CA 0.938 45.952 45.100 -0.143 0.000 0.676 17 G HN 0.762 nan 8.290 nan 0.000 0.528 18 T N -3.424 111.086 114.554 -0.073 0.000 3.054 18 T HA 0.468 4.820 4.350 0.002 0.000 0.255 18 T C 0.576 175.275 174.700 -0.002 0.000 1.035 18 T CA 0.393 62.466 62.100 -0.045 0.000 0.941 18 T CB 0.623 69.441 68.868 -0.083 0.000 1.026 18 T HN 0.258 nan 8.240 nan 0.000 0.533 19 Q N 2.635 122.452 119.800 0.030 0.000 2.316 19 Q HA 0.501 4.842 4.340 0.002 0.000 0.264 19 Q C -2.534 173.511 176.000 0.075 0.000 0.987 19 Q CA -2.208 53.635 55.803 0.067 0.000 0.852 19 Q CB 2.193 31.002 28.738 0.119 0.000 1.287 19 Q HN 0.295 nan 8.270 nan 0.000 0.448 20 P HA 0.181 nan 4.420 nan 0.000 0.279 20 P C -0.236 177.153 177.300 0.148 0.000 1.282 20 P CA -0.626 62.543 63.100 0.115 0.000 0.788 20 P CB 0.548 32.315 31.700 0.110 0.000 1.139 21 F N 0.634 120.609 119.950 0.041 0.000 2.579 21 F HA -0.013 4.515 4.527 0.003 0.000 0.397 21 F C 0.160 175.986 175.800 0.043 0.000 1.027 21 F CA 1.403 59.429 58.000 0.042 0.000 1.217 21 F CB -0.047 38.971 39.000 0.032 0.000 0.986 21 F HN 0.092 nan 8.300 nan 0.000 0.551 22 T N 6.149 120.547 114.554 -0.259 0.000 2.824 22 T HA 0.549 4.900 4.350 0.002 0.000 0.282 22 T C -0.893 173.724 174.700 -0.139 0.000 0.993 22 T CA -0.629 61.415 62.100 -0.092 0.000 0.967 22 T CB 1.519 70.370 68.868 -0.028 0.000 0.960 22 T HN 0.311 nan 8.240 nan 0.000 0.441 23 V N 4.787 124.708 119.914 0.012 0.000 2.459 23 V HA 0.531 4.652 4.120 0.002 0.000 0.295 23 V C -0.406 175.724 176.094 0.060 0.000 1.029 23 V CA -0.878 61.449 62.300 0.044 0.000 0.874 23 V CB 1.496 33.379 31.823 0.098 0.000 0.985 23 V HN 0.703 nan 8.190 nan 0.000 0.438 24 L N 5.343 126.619 121.223 0.088 0.000 2.307 24 L HA 0.590 4.931 4.340 0.002 0.000 0.284 24 L C -0.766 176.179 176.870 0.125 0.000 1.023 24 L CA -0.679 54.241 54.840 0.134 0.000 0.810 24 L CB 1.673 43.866 42.059 0.223 0.000 1.231 24 L HN 0.368 nan 8.230 nan 0.000 0.423 25 I N 2.914 123.564 120.570 0.134 0.000 2.315 25 I HA 0.415 4.586 4.170 0.002 0.000 0.291 25 I C 0.187 176.413 176.117 0.181 0.000 1.006 25 I CA -0.249 61.131 61.300 0.134 0.000 1.265 25 I CB 1.116 39.210 38.000 0.156 0.000 1.387 25 I HN 0.610 nan 8.210 nan 0.000 0.475 26 E N 3.530 123.844 120.200 0.190 0.000 2.359 26 E HA 0.869 5.220 4.350 0.002 0.000 0.266 26 E C -0.197 176.602 176.600 0.332 0.000 0.920 26 E CA -0.722 55.853 56.400 0.292 0.000 0.788 26 E CB 3.082 32.935 29.700 0.255 0.000 1.279 26 E HN 0.805 nan 8.360 nan 0.000 0.438 27 G N 1.148 110.176 108.800 0.381 0.000 2.350 27 G HA2 -0.011 3.950 3.960 0.002 0.000 0.304 27 G HA3 -0.011 3.950 3.960 0.002 0.000 0.304 27 G C -0.856 174.025 174.900 -0.032 0.000 1.421 27 G CA -0.973 44.277 45.100 0.251 0.000 0.934 27 G HN 0.321 nan 8.290 nan 0.000 0.632 28 N N -0.678 117.904 118.700 -0.196 0.000 2.297 28 N HA 0.204 4.945 4.740 0.002 0.000 0.232 28 N C 1.071 176.646 175.510 0.107 0.000 1.311 28 N CA -0.295 52.651 53.050 -0.173 0.000 0.897 28 N CB 0.184 38.643 38.487 -0.048 0.000 1.137 28 N HN 0.489 nan 8.380 nan 0.000 0.449 29 I N 0.733 121.437 120.570 0.224 0.000 2.821 29 I HA -0.044 4.127 4.170 0.002 0.000 0.294 29 I C 1.583 177.796 176.117 0.160 0.000 1.210 29 I CA 0.790 62.245 61.300 0.258 0.000 1.430 29 I CB -0.307 37.894 38.000 0.335 0.000 1.356 29 I HN 0.768 nan 8.210 nan 0.000 0.563 30 G N 4.031 112.911 108.800 0.133 0.000 2.143 30 G HA2 -0.311 3.650 3.960 0.002 0.000 0.248 30 G HA3 -0.311 3.650 3.960 0.002 0.000 0.248 30 G C 0.865 175.810 174.900 0.075 0.000 0.991 30 G CA 0.546 45.698 45.100 0.087 0.000 0.689 30 G HN 0.801 nan 8.290 nan 0.000 0.522 31 S N -0.877 114.873 115.700 0.083 0.000 2.527 31 S HA 0.418 4.890 4.470 0.002 0.000 0.222 31 S C 1.977 176.614 174.600 0.062 0.000 0.985 31 S CA 1.203 59.439 58.200 0.060 0.000 0.921 31 S CB 0.341 63.574 63.200 0.055 0.000 0.772 31 S HN 2.334 nan 8.310 nan 0.000 0.529 32 G N 1.397 110.247 108.800 0.083 0.000 2.145 32 G HA2 -0.202 3.759 3.960 0.002 0.000 0.176 32 G HA3 -0.202 3.759 3.960 0.002 0.000 0.176 32 G C 0.519 175.500 174.900 0.136 0.000 1.013 32 G CA 0.157 45.315 45.100 0.097 0.000 0.689 32 G HN 0.482 nan 8.290 nan 0.000 0.506 33 K N -0.464 120.015 120.400 0.132 0.000 2.057 33 K HA -0.050 4.271 4.320 0.002 0.000 0.207 33 K C 2.577 179.287 176.600 0.182 0.000 1.049 33 K CA 1.842 58.228 56.287 0.166 0.000 0.931 33 K CB -0.234 32.359 32.500 0.154 0.000 0.714 33 K HN 0.338 nan 8.250 nan 0.000 0.440 34 T N 0.789 115.412 114.554 0.114 0.000 2.737 34 T HA -0.119 4.232 4.350 0.002 0.000 0.265 34 T C 1.963 176.694 174.700 0.052 0.000 1.038 34 T CA 1.767 63.910 62.100 0.071 0.000 1.144 34 T CB -0.434 68.451 68.868 0.029 0.000 0.866 34 T HN 0.257 nan 8.240 nan 0.000 0.434 35 T N 1.208 115.786 114.554 0.041 0.000 2.624 35 T HA -0.198 4.154 4.350 0.002 0.000 0.268 35 T C 1.606 176.267 174.700 -0.065 0.000 1.041 35 T CA 1.751 63.833 62.100 -0.030 0.000 1.159 35 T CB -0.666 68.213 68.868 0.019 0.000 0.863 35 T HN 0.441 nan 8.240 nan 0.000 0.434 36 Y N 1.317 121.625 120.300 0.014 0.000 2.097 36 Y HA -0.129 4.423 4.550 0.002 0.000 0.282 36 Y C 2.161 178.202 175.900 0.234 0.000 1.152 36 Y CA 1.233 59.424 58.100 0.151 0.000 1.136 36 Y CB -0.541 38.036 38.460 0.195 0.000 0.975 36 Y HN 0.116 nan 8.280 nan 0.000 0.498 37 L N 0.256 121.642 121.223 0.273 0.000 2.131 37 L HA -0.250 4.091 4.340 0.002 0.000 0.210 37 L C 1.946 178.929 176.870 0.189 0.000 1.092 37 L CA 1.166 56.160 54.840 0.256 0.000 0.759 37 L CB -0.541 41.613 42.059 0.158 0.000 0.903 37 L HN 0.255 nan 8.230 nan 0.000 0.435 38 N N -0.601 118.101 118.700 0.004 0.000 2.272 38 N HA -0.197 4.544 4.740 0.002 0.000 0.185 38 N C 1.530 176.972 175.510 -0.114 0.000 1.014 38 N CA 1.135 54.135 53.050 -0.083 0.000 0.870 38 N CB -0.356 38.027 38.487 -0.173 0.000 0.975 38 N HN 0.519 nan 8.380 nan 0.000 0.433 39 H N -1.891 117.136 119.070 -0.072 0.000 2.545 39 H HA 0.037 4.594 4.556 0.002 0.000 0.282 39 H C 0.606 175.719 175.328 -0.359 0.000 1.020 39 H CA 0.469 56.363 56.048 -0.256 0.000 1.243 39 H CB -0.016 29.504 29.762 -0.403 0.000 1.377 39 H HN 0.196 nan 8.280 nan 0.000 0.581 40 F N -0.124 119.816 119.950 -0.016 0.000 2.727 40 F HA 0.107 4.635 4.527 0.002 0.000 0.302 40 F C 1.711 177.467 175.800 -0.074 0.000 1.097 40 F CA -0.010 58.012 58.000 0.037 0.000 1.330 40 F CB 0.302 39.365 39.000 0.104 0.000 1.084 40 F HN 0.094 nan 8.300 nan 0.000 0.578 41 E N 1.363 121.569 120.200 0.010 0.000 2.070 41 E HA -0.274 4.077 4.350 0.002 0.000 0.197 41 E C 2.154 178.681 176.600 -0.123 0.000 1.004 41 E CA 1.875 58.251 56.400 -0.040 0.000 0.805 41 E CB -0.135 29.528 29.700 -0.062 0.000 0.744 41 E HN 0.462 nan 8.360 nan 0.000 0.451 42 K N 0.093 120.299 120.400 -0.323 0.000 2.280 42 K HA -0.162 4.159 4.320 0.002 0.000 0.202 42 K C 0.944 177.370 176.600 -0.289 0.000 1.047 42 K CA 1.346 57.411 56.287 -0.371 0.000 0.942 42 K CB -0.209 31.991 32.500 -0.501 0.000 0.739 42 K HN 0.339 nan 8.250 nan 0.000 0.457 43 Y N 0.966 121.302 120.300 0.060 0.000 2.532 43 Y HA 0.234 4.786 4.550 0.002 0.000 0.283 43 Y C 1.736 177.680 175.900 0.073 0.000 1.181 43 Y CA -0.789 57.355 58.100 0.072 0.000 1.256 43 Y CB 0.296 38.822 38.460 0.109 0.000 1.112 43 Y HN -0.120 nan 8.280 nan 0.000 0.521 44 K N 1.219 121.698 120.400 0.131 0.000 2.189 44 K HA -0.249 4.072 4.320 0.002 0.000 0.207 44 K C 0.672 177.325 176.600 0.088 0.000 1.046 44 K CA 1.582 57.924 56.287 0.092 0.000 0.928 44 K CB -0.234 32.292 32.500 0.043 0.000 0.720 44 K HN 0.552 nan 8.250 nan 0.000 0.458 45 N N 0.081 118.837 118.700 0.093 0.000 2.463 45 N HA -0.048 4.694 4.740 0.002 0.000 0.181 45 N C 0.455 176.010 175.510 0.075 0.000 1.078 45 N CA 0.650 53.743 53.050 0.072 0.000 0.902 45 N CB 0.371 38.894 38.487 0.060 0.000 0.970 45 N HN 0.175 nan 8.380 nan 0.000 0.451 46 D N -0.384 120.076 120.400 0.101 0.000 2.474 46 D HA 0.194 4.836 4.640 0.002 0.000 0.213 46 D C -0.081 176.269 176.300 0.083 0.000 1.120 46 D CA 0.248 54.296 54.000 0.080 0.000 0.836 46 D CB 1.572 42.413 40.800 0.068 0.000 1.019 46 D HN 0.193 nan 8.370 nan 0.000 0.507 47 I N 1.087 121.721 120.570 0.107 0.000 2.466 47 I HA 0.182 4.353 4.170 0.002 0.000 0.289 47 I C -0.115 176.043 176.117 0.068 0.000 1.026 47 I CA -0.919 60.436 61.300 0.092 0.000 1.078 47 I CB 2.803 40.880 38.000 0.127 0.000 1.249 47 I HN -0.128 nan 8.210 nan 0.000 0.429 48 C N 8.051 127.379 119.300 0.047 0.000 2.540 48 C HA 0.390 4.851 4.460 0.002 0.000 0.377 48 C C 0.141 175.139 174.990 0.013 0.000 1.274 48 C CA -0.301 58.736 59.018 0.030 0.000 1.718 48 C CB -1.393 26.363 27.740 0.027 0.000 2.391 48 C HN 0.587 nan 8.230 nan 0.000 0.565 49 L N 7.485 128.716 121.223 0.012 0.000 2.280 49 L HA 0.479 4.820 4.340 0.002 0.000 0.287 49 L C -0.351 176.511 176.870 -0.014 0.000 1.023 49 L CA -0.235 54.603 54.840 -0.003 0.000 0.819 49 L CB 1.042 43.113 42.059 0.021 0.000 1.212 49 L HN 0.538 nan 8.230 nan 0.000 0.420 50 L N 4.152 125.358 121.223 -0.029 0.000 2.337 50 L HA 0.450 4.791 4.340 0.002 0.000 0.269 50 L C 0.215 177.055 176.870 -0.050 0.000 1.018 50 L CA -0.304 54.510 54.840 -0.045 0.000 0.876 50 L CB 1.398 43.421 42.059 -0.061 0.000 1.236 50 L HN 0.599 nan 8.230 nan 0.000 0.436 51 T N -1.908 112.616 114.554 -0.050 0.000 2.942 51 T HA 0.456 4.808 4.350 0.002 0.000 0.289 51 T C 0.233 174.878 174.700 -0.091 0.000 1.044 51 T CA -0.655 61.417 62.100 -0.047 0.000 1.023 51 T CB 1.992 70.848 68.868 -0.020 0.000 1.123 51 T HN 0.525 nan 8.240 nan 0.000 0.512 52 E N 1.276 121.419 120.200 -0.096 0.000 2.228 52 E HA -0.125 4.226 4.350 0.002 0.000 0.213 52 E C -1.524 174.898 176.600 -0.298 0.000 1.282 52 E CA 0.623 56.931 56.400 -0.153 0.000 0.707 52 E CB -0.869 28.769 29.700 -0.104 0.000 1.150 52 E HN 0.606 nan 8.360 nan 0.000 0.362 53 P HA -0.179 nan 4.420 nan 0.000 0.223 53 P C 1.414 177.904 177.300 -1.350 0.000 1.144 53 P CA 1.030 63.705 63.100 -0.709 0.000 0.783 53 P CB 0.143 31.489 31.700 -0.592 0.000 0.771 54 V N 0.754 119.969 119.914 -1.166 0.000 2.568 54 V HA -0.208 3.913 4.120 0.002 0.000 0.253 54 V C 2.350 178.202 176.094 -0.403 0.000 1.072 54 V CA 1.963 63.748 62.300 -0.858 0.000 1.084 54 V CB -0.888 30.798 31.823 -0.229 0.000 0.676 54 V HN 0.003 nan 8.190 nan 0.000 0.469 55 E N 0.177 120.182 120.200 -0.325 0.000 2.153 55 E HA -0.232 4.119 4.350 0.002 0.000 0.194 55 E C 2.185 178.720 176.600 -0.110 0.000 0.988 55 E CA 1.340 57.647 56.400 -0.156 0.000 0.811 55 E CB -0.243 29.384 29.700 -0.122 0.000 0.746 55 E HN 0.651 nan 8.360 nan 0.000 0.466 56 K N -0.284 119.998 120.400 -0.196 0.000 2.057 56 K HA -0.126 4.196 4.320 0.002 0.000 0.207 56 K C 1.970 178.727 176.600 0.261 0.000 1.049 56 K CA 1.222 57.514 56.287 0.008 0.000 0.931 56 K CB -0.123 32.372 32.500 -0.009 0.000 0.714 56 K HN 0.186 nan 8.250 nan 0.000 0.440 57 W N 1.091 122.508 121.300 0.194 0.000 2.519 57 W HA 0.018 4.680 4.660 0.003 0.000 0.266 57 W C 1.428 178.054 176.519 0.179 0.000 1.253 57 W CA 0.368 57.866 57.345 0.256 0.000 1.274 57 W CB -0.505 29.127 29.460 0.287 0.000 1.114 57 W HN 0.066 nan 8.180 nan 0.000 0.596 58 R N 0.044 120.706 120.500 0.269 0.000 2.297 58 R HA -0.012 4.329 4.340 0.002 0.000 0.197 58 R C 0.241 176.584 176.300 0.071 0.000 0.943 58 R CA 0.363 56.552 56.100 0.149 0.000 1.038 58 R CB -0.180 30.175 30.300 0.092 0.000 0.957 58 R HN -0.133 nan 8.270 nan 0.000 0.484 59 N N 0.157 118.899 118.700 0.070 0.000 2.732 59 N HA 0.053 4.794 4.740 0.002 0.000 0.247 59 N C -1.854 173.664 175.510 0.013 0.000 1.305 59 N CA -0.230 52.833 53.050 0.021 0.000 0.762 59 N CB 1.357 39.851 38.487 0.013 0.000 1.361 59 N HN -0.242 nan 8.380 nan 0.000 0.545 60 V N 3.822 123.708 119.914 -0.047 0.000 2.294 60 V HA 0.361 4.482 4.120 0.002 0.000 0.272 60 V C 0.250 176.298 176.094 -0.076 0.000 1.027 60 V CA -0.871 61.362 62.300 -0.112 0.000 0.823 60 V CB 0.594 32.199 31.823 -0.362 0.000 1.030 60 V HN 0.710 nan 8.190 nan 0.000 0.457 61 N N 4.311 122.992 118.700 -0.032 0.000 2.708 61 N HA -0.263 4.478 4.740 0.002 0.000 0.251 61 N C 1.211 176.706 175.510 -0.025 0.000 1.017 61 N CA 1.192 54.230 53.050 -0.020 0.000 0.742 61 N CB -0.988 37.488 38.487 -0.019 0.000 0.943 61 N HN 1.404 nan 8.380 nan 0.000 0.539 62 G N -2.768 106.017 108.800 -0.025 0.000 2.195 62 G HA2 -0.307 3.654 3.960 0.002 0.000 0.246 62 G HA3 -0.307 3.654 3.960 0.002 0.000 0.246 62 G C -0.022 174.851 174.900 -0.043 0.000 0.984 62 G CA 0.195 45.278 45.100 -0.028 0.000 0.633 62 G HN 0.428 nan 8.290 nan 0.000 0.525 63 V N 1.741 121.618 119.914 -0.061 0.000 2.407 63 V HA 0.464 4.585 4.120 0.002 0.000 0.278 63 V C -0.030 176.007 176.094 -0.094 0.000 1.037 63 V CA -0.580 61.665 62.300 -0.092 0.000 0.900 63 V CB 1.784 33.542 31.823 -0.107 0.000 0.983 63 V HN 0.285 nan 8.190 nan 0.000 0.459 64 D N 4.567 124.903 120.400 -0.107 0.000 2.483 64 D HA 0.192 4.833 4.640 0.002 0.000 0.220 64 D C 1.039 177.263 176.300 -0.127 0.000 1.173 64 D CA 0.078 54.034 54.000 -0.075 0.000 0.964 64 D CB 0.797 41.559 40.800 -0.064 0.000 1.046 64 D HN 0.476 nan 8.370 nan 0.000 0.517 65 L N 2.824 124.018 121.223 -0.049 0.000 2.083 65 L HA -0.183 4.158 4.340 0.002 0.000 0.209 65 L C 2.212 179.066 176.870 -0.026 0.000 1.083 65 L CA 0.461 55.293 54.840 -0.014 0.000 0.752 65 L CB -0.209 41.979 42.059 0.215 0.000 0.899 65 L HN 0.381 nan 8.230 nan 0.000 0.433 66 L N 0.560 121.820 121.223 0.063 0.000 2.012 66 L HA -0.258 4.084 4.340 0.002 0.000 0.210 66 L C 2.497 179.237 176.870 -0.217 0.000 1.073 66 L CA 2.135 56.866 54.840 -0.182 0.000 0.748 66 L CB -0.468 41.678 42.059 0.145 0.000 0.891 66 L HN 0.272 nan 8.230 nan 0.000 0.431 67 E N -0.461 119.686 120.200 -0.090 0.000 2.058 67 E HA -0.241 4.110 4.350 0.002 0.000 0.194 67 E C 2.126 178.620 176.600 -0.176 0.000 0.997 67 E CA 1.966 58.323 56.400 -0.071 0.000 0.801 67 E CB -0.521 29.131 29.700 -0.081 0.000 0.746 67 E HN 0.561 nan 8.360 nan 0.000 0.450 68 L N 0.258 121.271 121.223 -0.350 0.000 2.083 68 L HA -0.167 4.174 4.340 0.002 0.000 0.209 68 L C 2.779 179.444 176.870 -0.341 0.000 1.083 68 L CA 1.292 55.790 54.840 -0.571 0.000 0.752 68 L CB -0.542 40.716 42.059 -1.334 0.000 0.899 68 L HN 0.401 nan 8.230 nan 0.000 0.433 69 M N -0.746 118.668 119.600 -0.309 0.000 2.099 69 M HA -0.248 4.233 4.480 0.002 0.000 0.262 69 M C 2.340 178.488 176.300 -0.252 0.000 1.067 69 M CA 2.048 57.185 55.300 -0.272 0.000 1.124 69 M CB -0.565 31.612 32.600 -0.704 0.000 1.353 69 M HN 0.174 nan 8.290 nan 0.000 0.410 70 Y N 0.444 120.623 120.300 -0.202 0.000 2.274 70 Y HA -0.209 4.342 4.550 0.002 0.000 0.290 70 Y C 2.431 178.273 175.900 -0.097 0.000 1.145 70 Y CA 1.275 59.284 58.100 -0.152 0.000 1.203 70 Y CB -0.117 38.252 38.460 -0.151 0.000 0.984 70 Y HN 0.288 nan 8.280 nan 0.000 0.533 71 K N -0.896 119.537 120.400 0.055 0.000 2.167 71 K HA -0.108 4.214 4.320 0.002 0.000 0.203 71 K C 0.073 176.706 176.600 0.055 0.000 1.052 71 K CA 1.221 57.526 56.287 0.031 0.000 0.956 71 K CB 0.231 32.722 32.500 -0.014 0.000 0.735 71 K HN -0.008 nan 8.250 nan 0.000 0.451 72 D N -0.734 119.720 120.400 0.089 0.000 2.735 72 D HA 0.135 4.776 4.640 0.002 0.000 0.291 72 D C -2.306 174.104 176.300 0.184 0.000 1.205 72 D CA -1.963 52.133 54.000 0.160 0.000 0.777 72 D CB 1.007 41.964 40.800 0.263 0.000 1.234 72 D HN -0.189 nan 8.370 nan 0.000 0.520 73 P HA -0.117 nan 4.420 nan 0.000 0.218 73 P C 1.168 178.519 177.300 0.085 0.000 1.148 73 P CA 0.935 64.083 63.100 0.080 0.000 0.822 73 P CB 0.448 32.175 31.700 0.046 0.000 0.784 74 K N -0.347 120.095 120.400 0.069 0.000 2.283 74 K HA -0.106 4.215 4.320 0.002 0.000 0.202 74 K C 2.137 178.738 176.600 0.001 0.000 1.048 74 K CA 0.988 57.298 56.287 0.039 0.000 0.948 74 K CB -0.057 32.462 32.500 0.031 0.000 0.742 74 K HN 0.119 nan 8.250 nan 0.000 0.458 75 K N -0.953 119.443 120.400 -0.007 0.000 2.313 75 K HA -0.019 4.302 4.320 0.002 0.000 0.197 75 K C 0.957 177.369 176.600 -0.313 0.000 1.061 75 K CA 0.331 56.512 56.287 -0.177 0.000 0.980 75 K CB 0.281 32.662 32.500 -0.198 0.000 0.888 75 K HN 0.098 nan 8.250 nan 0.000 0.502 76 W N 0.013 121.312 121.300 -0.002 0.000 3.058 76 W HA 0.331 4.992 4.660 0.003 0.000 0.306 76 W C 1.786 178.321 176.519 0.027 0.000 1.188 76 W CA 0.151 57.496 57.345 0.001 0.000 1.651 76 W CB 0.538 29.981 29.460 -0.028 0.000 1.051 76 W HN 0.089 nan 8.180 nan 0.000 0.592 77 A N 0.469 123.401 122.820 0.186 0.000 1.908 77 A HA -0.233 4.089 4.320 0.002 0.000 0.218 77 A C 1.990 179.681 177.584 0.178 0.000 1.181 77 A CA 1.683 53.822 52.037 0.171 0.000 0.627 77 A CB -0.642 18.431 19.000 0.123 0.000 0.818 77 A HN 0.255 nan 8.150 nan 0.000 0.445 78 M N -0.139 119.518 119.600 0.096 0.000 2.064 78 M HA -0.075 4.406 4.480 0.002 0.000 0.260 78 M C -0.756 175.561 176.300 0.027 0.000 1.073 78 M CA 2.019 57.347 55.300 0.047 0.000 1.124 78 M CB -1.159 31.443 32.600 0.003 0.000 1.326 78 M HN 0.218 nan 8.290 nan 0.000 0.410 79 P HA -0.191 nan 4.420 nan 0.000 0.217 79 P C 1.600 178.970 177.300 0.116 0.000 1.150 79 P CA 1.395 64.522 63.100 0.045 0.000 0.832 79 P CB -0.579 31.149 31.700 0.046 0.000 0.787 80 F N 1.447 121.439 119.950 0.069 0.000 2.102 80 F HA -0.177 4.351 4.527 0.001 0.000 0.298 80 F C 2.308 178.037 175.800 -0.118 0.000 1.105 80 F CA 1.702 59.704 58.000 0.002 0.000 1.239 80 F CB -0.784 38.206 39.000 -0.017 0.000 0.991 80 F HN -0.212 nan 8.300 nan 0.000 0.474 81 Q N -0.124 119.602 119.800 -0.125 0.000 2.167 81 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 81 Q C 2.559 178.367 176.000 -0.320 0.000 0.970 81 Q CA 1.432 57.075 55.803 -0.267 0.000 0.855 81 Q CB -0.935 27.792 28.738 -0.019 0.000 0.911 81 Q HN 0.486 nan 8.270 nan 0.000 0.438 82 S N -0.257 115.299 115.700 -0.241 0.000 2.368 82 S HA -0.181 4.290 4.470 0.002 0.000 0.225 82 S C 1.857 176.272 174.600 -0.309 0.000 1.030 82 S CA 0.911 58.928 58.200 -0.305 0.000 0.999 82 S CB -0.237 62.811 63.200 -0.254 0.000 0.844 82 S HN 0.454 nan 8.310 nan 0.000 0.459 83 Y N 1.924 121.992 120.300 -0.388 0.000 2.200 83 Y HA -0.025 4.526 4.550 0.002 0.000 0.290 83 Y C 2.245 177.860 175.900 -0.476 0.000 1.137 83 Y CA 1.334 59.218 58.100 -0.361 0.000 1.163 83 Y CB -0.644 37.654 38.460 -0.271 0.000 0.988 83 Y HN 0.111 nan 8.280 nan 0.000 0.518 84 V N -0.453 118.954 119.914 -0.845 0.000 2.282 84 V HA -0.391 3.731 4.120 0.002 0.000 0.249 84 V C 2.286 178.069 176.094 -0.518 0.000 1.057 84 V CA 2.534 64.221 62.300 -1.022 0.000 1.032 84 V CB -1.209 29.812 31.823 -1.336 0.000 0.645 84 V HN 0.458 nan 8.190 nan 0.000 0.447 85 T N 0.332 114.637 114.554 -0.416 0.000 2.684 85 T HA -0.218 4.133 4.350 0.002 0.000 0.267 85 T C 1.876 176.417 174.700 -0.266 0.000 1.036 85 T CA 1.992 63.935 62.100 -0.262 0.000 1.148 85 T CB -0.383 68.304 68.868 -0.302 0.000 0.863 85 T HN 0.333 nan 8.240 nan 0.000 0.436 86 L N 1.689 122.696 121.223 -0.360 0.000 2.012 86 L HA -0.127 4.215 4.340 0.002 0.000 0.210 86 L C 2.735 179.435 176.870 -0.283 0.000 1.073 86 L CA 2.471 57.116 54.840 -0.326 0.000 0.748 86 L CB -1.346 40.498 42.059 -0.359 0.000 0.891 86 L HN 0.450 nan 8.230 nan 0.000 0.431 87 T N -3.661 110.667 114.554 -0.376 0.000 2.788 87 T HA -0.189 4.163 4.350 0.002 0.000 0.268 87 T C 1.900 176.534 174.700 -0.110 0.000 1.044 87 T CA 1.440 63.404 62.100 -0.228 0.000 1.139 87 T CB -0.420 68.375 68.868 -0.122 0.000 0.867 87 T HN 0.225 nan 8.240 nan 0.000 0.454 88 M N 0.569 120.116 119.600 -0.089 0.000 2.086 88 M HA 0.118 4.599 4.480 0.002 0.000 0.261 88 M C 2.322 178.594 176.300 -0.047 0.000 1.067 88 M CA 0.957 56.200 55.300 -0.095 0.000 1.116 88 M CB -1.489 31.085 32.600 -0.043 0.000 1.348 88 M HN 0.259 nan 8.290 nan 0.000 0.407 89 L N 0.751 121.983 121.223 0.015 0.000 2.043 89 L HA -0.228 4.113 4.340 0.002 0.000 0.212 89 L C 2.478 179.383 176.870 0.058 0.000 1.075 89 L CA 1.942 56.822 54.840 0.068 0.000 0.752 89 L CB -1.110 40.951 42.059 0.002 0.000 0.891 89 L HN 0.427 nan 8.230 nan 0.000 0.432 90 Q N -1.890 117.906 119.800 -0.008 0.000 2.124 90 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 90 Q C 2.288 178.288 176.000 -0.000 0.000 0.977 90 Q CA 1.745 57.552 55.803 0.006 0.000 0.850 90 Q CB -0.150 28.569 28.738 -0.031 0.000 0.901 90 Q HN 0.442 nan 8.270 nan 0.000 0.429 91 S N -0.336 115.328 115.700 -0.060 0.000 2.357 91 S HA -0.119 4.352 4.470 0.002 0.000 0.221 91 S C 1.685 176.236 174.600 -0.083 0.000 1.031 91 S CA 0.673 58.812 58.200 -0.101 0.000 0.982 91 S CB -0.232 62.858 63.200 -0.183 0.000 0.853 91 S HN 0.429 nan 8.310 nan 0.000 0.458 92 H N 1.326 120.383 119.070 -0.022 0.000 2.390 92 H HA -0.074 4.483 4.556 0.002 0.000 0.298 92 H C 2.410 177.732 175.328 -0.011 0.000 1.106 92 H CA 1.901 57.931 56.048 -0.029 0.000 1.297 92 H CB -0.668 29.053 29.762 -0.068 0.000 1.375 92 H HN 0.559 nan 8.280 nan 0.000 0.509 93 T N -2.012 112.623 114.554 0.136 0.000 3.086 93 T HA 0.468 4.820 4.350 0.002 0.000 0.250 93 T C 0.939 175.672 174.700 0.056 0.000 1.074 93 T CA 0.175 62.329 62.100 0.090 0.000 0.988 93 T CB -0.048 68.928 68.868 0.180 0.000 0.988 93 T HN 0.352 nan 8.240 nan 0.000 0.530 94 A N 3.201 126.051 122.820 0.050 0.000 2.540 94 A HA 0.498 4.819 4.320 0.002 0.000 0.239 94 A C -2.342 175.255 177.584 0.022 0.000 1.061 94 A CA -1.068 50.990 52.037 0.036 0.000 0.758 94 A CB -0.252 18.759 19.000 0.018 0.000 0.991 94 A HN 0.318 nan 8.150 nan 0.000 0.502 95 P HA 0.433 nan 4.420 nan 0.000 0.275 95 P C -0.231 177.079 177.300 0.016 0.000 1.228 95 P CA 0.045 63.151 63.100 0.010 0.000 0.786 95 P CB 1.244 32.951 31.700 0.012 0.000 0.927 96 T N 1.232 115.795 114.554 0.016 0.000 2.942 96 T HA 0.258 4.609 4.350 0.002 0.000 0.327 96 T C 0.444 175.157 174.700 0.022 0.000 1.360 96 T CA -0.577 61.536 62.100 0.021 0.000 1.055 96 T CB 0.601 69.484 68.868 0.026 0.000 1.261 96 T HN 0.151 nan 8.240 nan 0.000 0.485 97 N N 1.530 120.244 118.700 0.023 0.000 2.392 97 N HA 0.112 4.853 4.740 0.002 0.000 0.177 97 N C 0.197 175.724 175.510 0.029 0.000 1.066 97 N CA 0.251 53.315 53.050 0.023 0.000 0.895 97 N CB 0.160 38.659 38.487 0.020 0.000 0.988 97 N HN 0.457 nan 8.380 nan 0.000 0.457 98 K N 1.000 121.420 120.400 0.033 0.000 2.336 98 K HA 0.042 4.363 4.320 0.002 0.000 0.262 98 K C 1.058 177.687 176.600 0.047 0.000 0.992 98 K CA 0.430 56.741 56.287 0.040 0.000 0.927 98 K CB 0.761 33.288 32.500 0.045 0.000 0.956 98 K HN -0.060 nan 8.250 nan 0.000 0.495 99 K N 0.706 121.135 120.400 0.048 0.000 2.367 99 K HA 0.123 4.444 4.320 0.002 0.000 0.194 99 K C -0.477 176.173 176.600 0.084 0.000 1.027 99 K CA 0.006 56.326 56.287 0.055 0.000 1.075 99 K CB 0.264 32.783 32.500 0.033 0.000 0.845 99 K HN 0.201 nan 8.250 nan 0.000 0.529 100 L N 0.565 121.839 121.223 0.084 0.000 2.455 100 L HA 0.358 4.699 4.340 0.002 0.000 0.264 100 L C -1.741 175.183 176.870 0.089 0.000 0.968 100 L CA -0.541 54.369 54.840 0.117 0.000 0.827 100 L CB 1.829 43.942 42.059 0.091 0.000 1.317 100 L HN -0.241 nan 8.230 nan 0.000 0.407 101 K N 5.520 125.978 120.400 0.098 0.000 2.345 101 K HA 0.682 5.004 4.320 0.002 0.000 0.255 101 K C -1.644 174.973 176.600 0.028 0.000 0.934 101 K CA -0.543 55.774 56.287 0.051 0.000 0.801 101 K CB 1.241 33.771 32.500 0.049 0.000 1.137 101 K HN 0.696 nan 8.250 nan 0.000 0.424 102 I N 4.769 125.325 120.570 -0.024 0.000 2.436 102 I HA 0.374 4.545 4.170 0.002 0.000 0.289 102 I C -0.514 175.579 176.117 -0.040 0.000 1.010 102 I CA -0.776 60.487 61.300 -0.062 0.000 1.098 102 I CB 1.981 39.849 38.000 -0.219 0.000 1.266 102 I HN 0.510 nan 8.210 nan 0.000 0.434 103 M N 4.842 124.436 119.600 -0.010 0.000 2.321 103 M HA 0.314 4.795 4.480 0.002 0.000 0.315 103 M C -0.407 175.909 176.300 0.027 0.000 1.052 103 M CA -0.574 54.717 55.300 -0.015 0.000 0.936 103 M CB 2.534 35.106 32.600 -0.047 0.000 1.639 103 M HN 0.509 nan 8.290 nan 0.000 0.433 104 E N 4.567 124.781 120.200 0.023 0.000 2.257 104 E HA 0.195 4.546 4.350 0.002 0.000 0.278 104 E C -0.454 176.194 176.600 0.081 0.000 1.049 104 E CA 0.003 56.443 56.400 0.066 0.000 0.876 104 E CB 0.535 30.261 29.700 0.042 0.000 1.035 104 E HN 0.481 nan 8.360 nan 0.000 0.419 105 R N 1.143 121.739 120.500 0.160 0.000 3.917 105 R HA -0.167 4.174 4.340 0.002 0.000 0.464 105 R C -1.032 175.374 176.300 0.176 0.000 0.241 105 R CA 0.987 57.218 56.100 0.219 0.000 1.459 105 R CB -1.790 28.651 30.300 0.236 0.000 1.084 105 R HN 0.918 nan 8.270 nan 0.000 0.525 106 S N -1.785 114.039 115.700 0.207 0.000 2.611 106 S HA 0.424 4.896 4.470 0.002 0.000 0.268 106 S C 0.695 175.352 174.600 0.095 0.000 1.156 106 S CA -0.373 57.968 58.200 0.235 0.000 0.817 106 S CB 1.362 64.840 63.200 0.463 0.000 1.122 106 S HN 0.732 nan 8.310 nan 0.000 0.466 107 I N 0.379 120.967 120.570 0.030 0.000 2.423 107 I HA -0.101 4.070 4.170 0.002 0.000 0.254 107 I C 1.482 177.262 176.117 -0.562 0.000 1.151 107 I CA 1.461 62.584 61.300 -0.295 0.000 1.421 107 I CB -0.236 37.533 38.000 -0.385 0.000 1.079 107 I HN 0.705 nan 8.210 nan 0.000 0.431 108 F N 0.681 120.464 119.950 -0.277 0.000 2.113 108 F HA -0.227 4.301 4.527 0.001 0.000 0.297 108 F C 2.869 178.117 175.800 -0.919 0.000 1.103 108 F CA 1.391 58.978 58.000 -0.688 0.000 1.248 108 F CB -0.855 37.964 39.000 -0.302 0.000 0.999 108 F HN 0.150 nan 8.300 nan 0.000 0.475 109 S N 0.487 115.996 115.700 -0.320 0.000 2.402 109 S HA -0.084 4.387 4.470 0.002 0.000 0.229 109 S C 2.191 176.781 174.600 -0.018 0.000 1.021 109 S CA 0.578 58.652 58.200 -0.210 0.000 0.974 109 S CB -0.945 62.438 63.200 0.305 0.000 0.800 109 S HN 0.292 nan 8.310 nan 0.000 0.484 110 A N 2.706 125.497 122.820 -0.049 0.000 1.883 110 A HA -0.137 4.184 4.320 0.002 0.000 0.217 110 A C 2.330 179.843 177.584 -0.118 0.000 1.186 110 A CA 1.755 53.776 52.037 -0.026 0.000 0.624 110 A CB -0.740 18.184 19.000 -0.126 0.000 0.822 110 A HN 0.562 nan 8.150 nan 0.000 0.444 111 R N -1.758 118.439 120.500 -0.505 0.000 2.055 111 R HA -0.089 4.252 4.340 0.002 0.000 0.228 111 R C 2.008 178.043 176.300 -0.442 0.000 1.143 111 R CA 1.727 57.374 56.100 -0.754 0.000 0.945 111 R CB -0.417 28.931 30.300 -1.588 0.000 0.841 111 R HN 0.646 nan 8.270 nan 0.000 0.429 112 Y N -0.871 119.163 120.300 -0.443 0.000 2.457 112 Y HA -0.109 4.441 4.550 0.001 0.000 0.292 112 Y C 2.290 177.995 175.900 -0.325 0.000 1.125 112 Y CA 0.132 57.973 58.100 -0.431 0.000 1.254 112 Y CB 0.276 38.285 38.460 -0.752 0.000 1.012 112 Y HN 0.207 nan 8.280 nan 0.000 0.555 113 C N -1.799 117.381 119.300 -0.199 0.000 2.508 113 C HA 0.098 4.560 4.460 0.002 0.000 0.303 113 C C 2.255 177.085 174.990 -0.266 0.000 1.496 113 C CA -0.222 58.621 59.018 -0.292 0.000 2.041 113 C CB -1.085 26.326 27.740 -0.550 0.000 2.011 113 C HN 0.358 nan 8.230 nan 0.000 0.655 114 F N 1.580 121.517 119.950 -0.022 0.000 2.098 114 F HA -0.073 4.456 4.527 0.002 0.000 0.294 114 F C 2.460 178.307 175.800 0.079 0.000 1.107 114 F CA 1.385 59.417 58.000 0.053 0.000 1.234 114 F CB -1.090 37.961 39.000 0.085 0.000 1.002 114 F HN -0.063 nan 8.300 nan 0.000 0.472 115 V N 0.080 120.135 119.914 0.236 0.000 2.343 115 V HA -0.283 3.838 4.120 0.002 0.000 0.247 115 V C 2.369 178.592 176.094 0.216 0.000 1.051 115 V CA 2.198 64.641 62.300 0.239 0.000 1.036 115 V CB -0.562 31.416 31.823 0.259 0.000 0.654 115 V HN 0.262 nan 8.190 nan 0.000 0.451 116 E N 1.016 121.302 120.200 0.145 0.000 2.077 116 E HA -0.234 4.117 4.350 0.002 0.000 0.193 116 E C 1.946 178.557 176.600 0.018 0.000 0.989 116 E CA 1.860 58.308 56.400 0.080 0.000 0.800 116 E CB -0.498 29.234 29.700 0.053 0.000 0.746 116 E HN 0.592 nan 8.360 nan 0.000 0.452 117 N N -0.707 117.998 118.700 0.009 0.000 2.188 117 N HA -0.086 4.655 4.740 0.002 0.000 0.184 117 N C 1.655 177.220 175.510 0.091 0.000 1.018 117 N CA 1.480 54.536 53.050 0.009 0.000 0.858 117 N CB -0.081 38.356 38.487 -0.084 0.000 0.989 117 N HN 0.232 nan 8.380 nan 0.000 0.426 118 M N -0.441 119.245 119.600 0.144 0.000 2.229 118 M HA -0.063 4.418 4.480 0.002 0.000 0.264 118 M C 2.218 178.578 176.300 0.099 0.000 1.063 118 M CA 0.939 56.340 55.300 0.168 0.000 1.114 118 M CB -0.095 32.630 32.600 0.209 0.000 1.387 118 M HN 0.134 nan 8.290 nan 0.000 0.420 119 R N 0.656 121.185 120.500 0.049 0.000 2.073 119 R HA -0.141 4.200 4.340 0.002 0.000 0.234 119 R C 2.147 178.405 176.300 -0.069 0.000 1.134 119 R CA 1.698 57.752 56.100 -0.076 0.000 0.952 119 R CB -0.099 29.980 30.300 -0.368 0.000 0.850 119 R HN 0.302 nan 8.270 nan 0.000 0.433 120 R N 0.390 120.860 120.500 -0.050 0.000 2.096 120 R HA -0.116 4.225 4.340 0.002 0.000 0.235 120 R C 1.864 178.173 176.300 0.014 0.000 1.127 120 R CA 1.825 57.908 56.100 -0.028 0.000 0.968 120 R CB -0.437 29.854 30.300 -0.016 0.000 0.861 120 R HN 0.627 nan 8.270 nan 0.000 0.440 121 N N -0.794 117.937 118.700 0.053 0.000 2.398 121 N HA 0.001 4.743 4.740 0.002 0.000 0.188 121 N C 0.777 176.324 175.510 0.062 0.000 1.122 121 N CA 0.507 53.602 53.050 0.076 0.000 0.866 121 N CB 0.761 39.329 38.487 0.135 0.000 0.970 121 N HN 0.204 nan 8.380 nan 0.000 0.462 122 G N 0.180 109.007 108.800 0.045 0.000 2.176 122 G HA2 -0.321 3.640 3.960 0.002 0.000 0.253 122 G HA3 -0.321 3.640 3.960 0.002 0.000 0.253 122 G C 0.871 175.802 174.900 0.052 0.000 0.979 122 G CA 0.416 45.539 45.100 0.039 0.000 0.641 122 G HN 0.392 nan 8.290 nan 0.000 0.530 123 S N -0.535 115.208 115.700 0.073 0.000 2.383 123 S HA 0.171 4.642 4.470 0.002 0.000 0.227 123 S C 1.122 175.768 174.600 0.077 0.000 1.026 123 S CA 0.685 58.932 58.200 0.078 0.000 0.981 123 S CB 0.021 63.282 63.200 0.101 0.000 0.818 123 S HN 0.489 nan 8.310 nan 0.000 0.472 124 L N 2.739 124.015 121.223 0.088 0.000 2.265 124 L HA 0.306 4.647 4.340 0.002 0.000 0.289 124 L C 0.169 177.087 176.870 0.080 0.000 1.033 124 L CA -0.619 54.281 54.840 0.099 0.000 0.814 124 L CB 0.902 43.055 42.059 0.156 0.000 1.203 124 L HN 0.109 nan 8.230 nan 0.000 0.423 125 E N 2.407 122.647 120.200 0.067 0.000 2.422 125 E HA -0.079 4.272 4.350 0.002 0.000 0.260 125 E C 0.564 177.220 176.600 0.093 0.000 1.108 125 E CA -0.082 56.353 56.400 0.058 0.000 0.943 125 E CB 0.870 30.593 29.700 0.040 0.000 0.961 125 E HN 0.566 nan 8.360 nan 0.000 0.443 126 Q N 1.566 121.414 119.800 0.080 0.000 2.077 126 Q HA -0.186 4.155 4.340 0.002 0.000 0.206 126 Q C 1.832 177.926 176.000 0.157 0.000 0.989 126 Q CA 2.130 58.008 55.803 0.124 0.000 0.853 126 Q CB -0.437 28.349 28.738 0.081 0.000 0.907 126 Q HN 0.769 nan 8.270 nan 0.000 0.418 127 G N 0.249 109.105 108.800 0.093 0.000 2.448 127 G HA2 -0.232 3.729 3.960 0.002 0.000 0.219 127 G HA3 -0.232 3.729 3.960 0.002 0.000 0.219 127 G C 1.318 176.259 174.900 0.069 0.000 1.127 127 G CA 0.813 45.954 45.100 0.068 0.000 0.766 127 G HN 0.295 nan 8.290 nan 0.000 0.552 128 M N -1.168 118.484 119.600 0.087 0.000 2.193 128 M HA 0.085 4.566 4.480 0.002 0.000 0.265 128 M C 2.318 178.690 176.300 0.119 0.000 1.071 128 M CA 0.953 56.302 55.300 0.081 0.000 1.140 128 M CB -0.286 32.359 32.600 0.076 0.000 1.369 128 M HN 0.297 nan 8.290 nan 0.000 0.423 129 Y N 1.796 122.125 120.300 0.047 0.000 2.128 129 Y HA -0.259 4.292 4.550 0.002 0.000 0.284 129 Y C 2.074 178.016 175.900 0.070 0.000 1.154 129 Y CA 1.744 59.883 58.100 0.066 0.000 1.149 129 Y CB -0.435 38.062 38.460 0.063 0.000 0.976 129 Y HN 0.260 nan 8.280 nan 0.000 0.505 130 N N -0.496 118.200 118.700 -0.006 0.000 2.120 130 N HA -0.157 4.585 4.740 0.002 0.000 0.188 130 N C 1.764 177.212 175.510 -0.104 0.000 1.024 130 N CA 1.958 54.946 53.050 -0.104 0.000 0.852 130 N CB -0.804 37.693 38.487 0.016 0.000 1.003 130 N HN 0.401 nan 8.380 nan 0.000 0.424 131 T N 2.381 116.914 114.554 -0.035 0.000 2.684 131 T HA -0.038 4.314 4.350 0.002 0.000 0.267 131 T C 2.217 176.941 174.700 0.039 0.000 1.036 131 T CA 0.790 62.894 62.100 0.006 0.000 1.148 131 T CB -0.334 68.563 68.868 0.048 0.000 0.863 131 T HN 0.132 nan 8.240 nan 0.000 0.436 132 L N 0.743 121.951 121.223 -0.026 0.000 2.042 132 L HA -0.106 4.235 4.340 0.002 0.000 0.210 132 L C 2.947 179.732 176.870 -0.142 0.000 1.076 132 L CA 1.221 55.992 54.840 -0.116 0.000 0.749 132 L CB -0.547 41.468 42.059 -0.073 0.000 0.893 132 L HN 0.161 nan 8.230 nan 0.000 0.432 133 E N -0.042 120.073 120.200 -0.141 0.000 2.077 133 E HA -0.191 4.160 4.350 0.002 0.000 0.193 133 E C 2.174 178.774 176.600 -0.001 0.000 0.989 133 E CA 0.935 57.300 56.400 -0.058 0.000 0.800 133 E CB -0.095 29.415 29.700 -0.316 0.000 0.746 133 E HN 0.422 nan 8.360 nan 0.000 0.452 134 E N -0.261 119.901 120.200 -0.063 0.000 2.110 134 E HA -0.172 4.180 4.350 0.002 0.000 0.193 134 E C 1.934 178.484 176.600 -0.083 0.000 0.988 134 E CA 0.585 56.935 56.400 -0.084 0.000 0.804 134 E CB -0.429 29.179 29.700 -0.153 0.000 0.745 134 E HN 0.392 nan 8.360 nan 0.000 0.458 135 W N 0.324 121.536 121.300 -0.146 0.000 2.355 135 W HA -0.184 4.477 4.660 0.002 0.000 0.309 135 W C 2.215 178.670 176.519 -0.108 0.000 1.206 135 W CA 1.142 58.391 57.345 -0.161 0.000 1.284 135 W CB -0.707 28.553 29.460 -0.334 0.000 1.145 135 W HN 0.170 nan 8.180 nan 0.000 0.502 136 Y N 0.307 120.720 120.300 0.189 0.000 2.165 136 Y HA -0.289 4.262 4.550 0.001 0.000 0.286 136 Y C 2.308 178.241 175.900 0.055 0.000 1.155 136 Y CA 1.541 59.678 58.100 0.061 0.000 1.164 136 Y CB -0.537 37.898 38.460 -0.042 0.000 0.978 136 Y HN -0.111 nan 8.280 nan 0.000 0.513 137 K N -0.670 119.847 120.400 0.195 0.000 2.057 137 K HA -0.188 4.134 4.320 0.002 0.000 0.206 137 K C 1.868 178.537 176.600 0.114 0.000 1.050 137 K CA 1.583 57.944 56.287 0.123 0.000 0.935 137 K CB -0.434 32.114 32.500 0.080 0.000 0.715 137 K HN 0.206 nan 8.250 nan 0.000 0.439 138 F N 1.818 121.752 119.950 -0.026 0.000 2.171 138 F HA -0.126 4.402 4.527 0.002 0.000 0.300 138 F C 1.797 177.614 175.800 0.028 0.000 1.090 138 F CA 1.130 59.099 58.000 -0.052 0.000 1.293 138 F CB -0.094 38.790 39.000 -0.193 0.000 1.013 138 F HN -0.110 nan 8.300 nan 0.000 0.486 139 I N 0.277 120.892 120.570 0.076 0.000 2.226 139 I HA -0.285 3.886 4.170 0.002 0.000 0.245 139 I C 2.266 178.337 176.117 -0.076 0.000 1.100 139 I CA 1.584 62.884 61.300 -0.000 0.000 1.374 139 I CB -0.533 37.547 38.000 0.134 0.000 1.057 139 I HN 0.154 nan 8.210 nan 0.000 0.413 140 E N 0.592 120.783 120.200 -0.015 0.000 2.097 140 E HA -0.278 4.073 4.350 0.002 0.000 0.196 140 E C 1.976 178.542 176.600 -0.057 0.000 1.000 140 E CA 1.531 57.927 56.400 -0.007 0.000 0.804 140 E CB -0.087 29.638 29.700 0.041 0.000 0.740 140 E HN 0.557 nan 8.360 nan 0.000 0.454 141 E N -0.390 119.730 120.200 -0.133 0.000 2.285 141 E HA -0.067 4.284 4.350 0.002 0.000 0.194 141 E C 1.876 178.343 176.600 -0.222 0.000 0.997 141 E CA 1.111 57.416 56.400 -0.157 0.000 0.845 141 E CB 0.275 29.881 29.700 -0.157 0.000 0.782 141 E HN 0.175 nan 8.360 nan 0.000 0.491 142 S N -0.545 114.951 115.700 -0.341 0.000 2.593 142 S HA 0.185 4.657 4.470 0.002 0.000 0.235 142 S C 0.547 175.089 174.600 -0.098 0.000 1.059 142 S CA -0.450 57.558 58.200 -0.319 0.000 0.953 142 S CB 0.646 63.409 63.200 -0.728 0.000 0.897 142 S HN -0.059 nan 8.310 nan 0.000 0.507 143 I N 2.905 123.442 120.570 -0.055 0.000 2.465 143 I HA 0.397 4.568 4.170 0.002 0.000 0.291 143 I C -0.634 175.521 176.117 0.063 0.000 1.014 143 I CA -0.543 60.801 61.300 0.073 0.000 1.093 143 I CB 1.321 39.369 38.000 0.080 0.000 1.267 143 I HN 0.271 nan 8.210 nan 0.000 0.431 144 H N 5.720 124.793 119.070 0.006 0.000 2.690 144 H HA 0.438 4.995 4.556 0.002 0.000 0.314 144 H C -1.134 174.172 175.328 -0.036 0.000 1.069 144 H CA -0.023 56.011 56.048 -0.023 0.000 1.436 144 H CB 0.990 30.729 29.762 -0.038 0.000 1.462 144 H HN 0.279 nan 8.280 nan 0.000 0.511 145 V N 6.407 125.962 119.914 -0.599 0.000 2.304 145 V HA 0.103 4.224 4.120 0.002 0.000 0.278 145 V C -0.118 175.631 176.094 -0.576 0.000 1.018 145 V CA -0.885 61.099 62.300 -0.528 0.000 0.814 145 V CB 0.759 32.279 31.823 -0.504 0.000 1.021 145 V HN 0.760 nan 8.190 nan 0.000 0.440 146 Q N 3.567 123.077 119.800 -0.484 0.000 2.271 146 Q HA 0.538 4.880 4.340 0.002 0.000 0.273 146 Q C -0.130 175.827 176.000 -0.073 0.000 1.051 146 Q CA 0.412 56.089 55.803 -0.211 0.000 0.901 146 Q CB 1.013 29.750 28.738 -0.000 0.000 1.174 146 Q HN 0.918 nan 8.270 nan 0.000 0.385 147 A N 4.831 127.608 122.820 -0.072 0.000 2.530 147 A HA 0.356 4.677 4.320 0.002 0.000 0.279 147 A C -0.601 176.892 177.584 -0.152 0.000 1.109 147 A CA -0.667 51.345 52.037 -0.042 0.000 0.763 147 A CB 0.891 19.937 19.000 0.077 0.000 1.257 147 A HN 0.856 nan 8.150 nan 0.000 0.424 148 D N 0.889 121.103 120.400 -0.311 0.000 2.394 148 D HA 0.161 4.803 4.640 0.002 0.000 0.226 148 D C -0.128 175.997 176.300 -0.291 0.000 0.990 148 D CA 0.812 54.526 54.000 -0.477 0.000 0.902 148 D CB 0.650 40.673 40.800 -1.295 0.000 1.038 148 D HN 0.415 nan 8.370 nan 0.000 0.499 149 L N 0.816 121.913 121.223 -0.211 0.000 2.455 149 L HA 0.439 4.780 4.340 0.002 0.000 0.264 149 L C -1.725 175.140 176.870 -0.008 0.000 0.968 149 L CA -0.578 54.241 54.840 -0.035 0.000 0.827 149 L CB 2.542 44.667 42.059 0.109 0.000 1.317 149 L HN -0.221 nan 8.230 nan 0.000 0.407 150 I N 5.342 125.901 120.570 -0.018 0.000 2.378 150 I HA 0.433 4.604 4.170 0.002 0.000 0.291 150 I C -0.577 175.540 176.117 0.001 0.000 0.992 150 I CA -0.457 60.833 61.300 -0.017 0.000 1.154 150 I CB 1.679 39.607 38.000 -0.120 0.000 1.315 150 I HN 0.465 nan 8.210 nan 0.000 0.448 151 I N 6.546 127.137 120.570 0.035 0.000 2.312 151 I HA 0.145 4.316 4.170 0.002 0.000 0.290 151 I C -0.868 175.279 176.117 0.050 0.000 1.008 151 I CA -0.647 60.667 61.300 0.023 0.000 1.226 151 I CB 0.755 38.755 38.000 0.001 0.000 1.371 151 I HN 0.448 nan 8.210 nan 0.000 0.468 152 Y N 7.999 128.227 120.300 -0.119 0.000 2.454 152 Y HA 0.410 4.962 4.550 0.002 0.000 0.345 152 Y C -0.498 175.338 175.900 -0.105 0.000 0.970 152 Y CA -1.475 56.559 58.100 -0.111 0.000 1.204 152 Y CB 0.638 39.011 38.460 -0.145 0.000 1.122 152 Y HN 0.374 nan 8.280 nan 0.000 0.514 153 L N 7.978 129.182 121.223 -0.032 0.000 2.401 153 L HA 0.338 4.680 4.340 0.002 0.000 0.283 153 L C 0.565 177.219 176.870 -0.361 0.000 1.151 153 L CA -0.107 54.613 54.840 -0.201 0.000 0.942 153 L CB 0.004 41.999 42.059 -0.106 0.000 1.283 153 L HN 0.492 nan 8.230 nan 0.000 0.442 154 R N 2.752 122.865 120.500 -0.645 0.000 2.298 154 R HA 0.356 4.697 4.340 0.002 0.000 0.310 154 R C -0.177 175.979 176.300 -0.241 0.000 1.068 154 R CA -0.045 55.633 56.100 -0.703 0.000 0.957 154 R CB 0.801 30.634 30.300 -0.780 0.000 1.003 154 R HN 0.662 nan 8.270 nan 0.000 0.454 155 T N 0.074 114.577 114.554 -0.085 0.000 2.883 155 T HA 0.396 4.747 4.350 0.002 0.000 0.296 155 T C -0.265 174.398 174.700 -0.062 0.000 1.117 155 T CA -0.961 61.114 62.100 -0.042 0.000 1.006 155 T CB 1.564 70.422 68.868 -0.015 0.000 1.191 155 T HN 0.518 nan 8.240 nan 0.000 0.508 156 S N 0.411 116.046 115.700 -0.110 0.000 2.586 156 S HA 0.429 4.900 4.470 0.002 0.000 0.274 156 S C -1.943 172.552 174.600 -0.175 0.000 1.281 156 S CA -1.212 56.855 58.200 -0.222 0.000 1.035 156 S CB 0.820 63.942 63.200 -0.131 0.000 0.962 156 S HN 0.508 nan 8.310 nan 0.000 0.512 157 P HA -0.103 nan 4.420 nan 0.000 0.217 157 P C 0.861 178.173 177.300 0.020 0.000 1.148 157 P CA 1.247 64.302 63.100 -0.075 0.000 0.828 157 P CB 0.013 31.667 31.700 -0.077 0.000 0.783 158 E N -0.831 119.362 120.200 -0.011 0.000 2.072 158 E HA -0.102 4.249 4.350 0.002 0.000 0.191 158 E C 2.010 178.659 176.600 0.082 0.000 0.985 158 E CA 0.877 57.296 56.400 0.032 0.000 0.801 158 E CB -1.087 28.608 29.700 -0.009 0.000 0.750 158 E HN 0.029 nan 8.360 nan 0.000 0.452 159 V N 1.150 121.087 119.914 0.038 0.000 2.307 159 V HA -0.261 3.861 4.120 0.002 0.000 0.245 159 V C 2.259 178.392 176.094 0.065 0.000 1.045 159 V CA 1.774 64.100 62.300 0.044 0.000 1.024 159 V CB -0.839 30.992 31.823 0.013 0.000 0.651 159 V HN 0.365 nan 8.190 nan 0.000 0.449 160 A N -0.823 122.037 122.820 0.066 0.000 1.908 160 A HA -0.312 4.009 4.320 0.002 0.000 0.218 160 A C 2.168 179.815 177.584 0.104 0.000 1.181 160 A CA 2.297 54.383 52.037 0.081 0.000 0.627 160 A CB -0.885 18.168 19.000 0.088 0.000 0.818 160 A HN 0.650 nan 8.150 nan 0.000 0.445 161 Y N 0.813 121.132 120.300 0.031 0.000 2.165 161 Y HA -0.242 4.310 4.550 0.002 0.000 0.286 161 Y C 2.290 178.206 175.900 0.027 0.000 1.155 161 Y CA 2.346 60.467 58.100 0.035 0.000 1.164 161 Y CB -0.238 38.239 38.460 0.028 0.000 0.978 161 Y HN 0.507 nan 8.280 nan 0.000 0.513 162 E N -0.324 119.953 120.200 0.128 0.000 2.051 162 E HA -0.224 4.127 4.350 0.002 0.000 0.192 162 E C 2.280 178.863 176.600 -0.028 0.000 0.991 162 E CA 1.385 57.818 56.400 0.055 0.000 0.799 162 E CB -0.174 29.576 29.700 0.082 0.000 0.748 162 E HN 0.480 nan 8.360 nan 0.000 0.449 163 R N 0.381 120.876 120.500 -0.008 0.000 2.096 163 R HA -0.111 4.230 4.340 0.002 0.000 0.235 163 R C 2.418 178.692 176.300 -0.044 0.000 1.127 163 R CA 1.101 57.195 56.100 -0.011 0.000 0.968 163 R CB -0.391 29.920 30.300 0.018 0.000 0.861 163 R HN 0.218 nan 8.270 nan 0.000 0.440 164 I N 0.468 120.988 120.570 -0.083 0.000 2.179 164 I HA -0.264 3.907 4.170 0.002 0.000 0.242 164 I C 2.522 178.538 176.117 -0.168 0.000 1.088 164 I CA 1.129 62.360 61.300 -0.114 0.000 1.357 164 I CB -0.195 37.719 38.000 -0.143 0.000 1.051 164 I HN 0.039 nan 8.210 nan 0.000 0.409 165 R N 0.430 120.771 120.500 -0.264 0.000 2.081 165 R HA -0.157 4.185 4.340 0.002 0.000 0.235 165 R C 2.238 178.475 176.300 -0.105 0.000 1.131 165 R CA 1.240 57.208 56.100 -0.220 0.000 0.960 165 R CB -0.717 29.430 30.300 -0.255 0.000 0.856 165 R HN 0.340 nan 8.270 nan 0.000 0.436 166 Q N 0.288 120.044 119.800 -0.074 0.000 2.061 166 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 166 Q C 2.091 178.071 176.000 -0.033 0.000 0.984 166 Q CA 1.729 57.510 55.803 -0.038 0.000 0.846 166 Q CB -0.345 28.381 28.738 -0.021 0.000 0.902 166 Q HN 0.272 nan 8.270 nan 0.000 0.421 167 R N -0.341 120.138 120.500 -0.035 0.000 2.092 167 R HA -0.004 4.337 4.340 0.002 0.000 0.231 167 R C 0.350 176.632 176.300 -0.030 0.000 1.119 167 R CA 1.097 57.182 56.100 -0.025 0.000 0.970 167 R CB -0.138 30.153 30.300 -0.014 0.000 0.864 167 R HN 0.159 nan 8.270 nan 0.000 0.440 168 A N 1.147 123.939 122.820 -0.047 0.000 2.739 168 A HA -0.210 4.111 4.320 0.002 0.000 0.296 168 A C -0.438 177.124 177.584 -0.037 0.000 1.488 168 A CA 0.961 52.968 52.037 -0.050 0.000 0.746 168 A CB -1.879 17.097 19.000 -0.040 0.000 1.047 168 A HN 0.530 nan 8.150 nan 0.000 0.477 169 R N 0.453 120.935 120.500 -0.030 0.000 2.484 169 R HA 0.191 4.532 4.340 0.002 0.000 0.293 169 R C 1.873 178.155 176.300 -0.030 0.000 1.023 169 R CA 0.477 56.568 56.100 -0.015 0.000 1.037 169 R CB 0.372 30.679 30.300 0.012 0.000 0.951 169 R HN 0.958 nan 8.270 nan 0.000 0.418 170 S N 2.556 118.242 115.700 -0.024 0.000 2.383 170 S HA -0.211 4.260 4.470 0.002 0.000 0.229 170 S C 1.232 175.807 174.600 -0.042 0.000 1.030 170 S CA 1.280 59.460 58.200 -0.033 0.000 1.002 170 S CB -0.058 63.127 63.200 -0.024 0.000 0.829 170 S HN 0.624 nan 8.310 nan 0.000 0.467 171 E N 1.669 121.860 120.200 -0.014 0.000 2.153 171 E HA -0.061 4.290 4.350 0.002 0.000 0.194 171 E C 1.701 178.222 176.600 -0.132 0.000 0.988 171 E CA 1.286 57.692 56.400 0.011 0.000 0.811 171 E CB -0.234 29.539 29.700 0.121 0.000 0.746 171 E HN 0.745 nan 8.360 nan 0.000 0.466 172 E N -0.076 120.026 120.200 -0.162 0.000 2.437 172 E HA 0.023 4.374 4.350 0.002 0.000 0.189 172 E C 1.133 177.571 176.600 -0.269 0.000 1.054 172 E CA 0.286 56.496 56.400 -0.316 0.000 0.874 172 E CB 0.293 29.911 29.700 -0.136 0.000 1.011 172 E HN 0.210 nan 8.360 nan 0.000 0.474 173 S N -0.824 114.757 115.700 -0.198 0.000 2.481 173 S HA -0.090 4.381 4.470 0.002 0.000 0.231 173 S C 1.649 176.175 174.600 -0.123 0.000 0.996 173 S CA 0.260 58.379 58.200 -0.135 0.000 0.942 173 S CB -0.076 63.072 63.200 -0.088 0.000 0.768 173 S HN 0.296 nan 8.310 nan 0.000 0.520 174 C N 1.574 120.767 119.300 -0.179 0.000 2.974 174 C HA 0.464 4.925 4.460 0.002 0.000 0.282 174 C C 0.672 175.582 174.990 -0.133 0.000 1.292 174 C CA -0.765 58.178 59.018 -0.126 0.000 1.710 174 C CB -0.987 26.685 27.740 -0.114 0.000 2.036 174 C HN 0.390 nan 8.230 nan 0.000 0.629 175 V N 5.039 124.837 119.914 -0.193 0.000 2.425 175 V HA 0.133 4.254 4.120 0.002 0.000 0.276 175 V C -1.665 174.504 176.094 0.125 0.000 1.017 175 V CA -0.282 61.948 62.300 -0.117 0.000 1.062 175 V CB -0.024 31.723 31.823 -0.126 0.000 0.997 175 V HN 0.362 nan 8.190 nan 0.000 0.476 176 P HA 0.161 nan 4.420 nan 0.000 0.276 176 P C 0.689 178.139 177.300 0.249 0.000 1.244 176 P CA -0.623 62.589 63.100 0.187 0.000 0.801 176 P CB 1.221 32.985 31.700 0.107 0.000 1.006 177 L N 2.279 123.561 121.223 0.099 0.000 2.079 177 L HA -0.161 4.180 4.340 0.002 0.000 0.210 177 L C 2.316 179.241 176.870 0.092 0.000 1.081 177 L CA 1.978 56.838 54.840 0.033 0.000 0.752 177 L CB -1.010 40.896 42.059 -0.254 0.000 0.896 177 L HN 0.367 nan 8.230 nan 0.000 0.433 178 K N -1.670 118.782 120.400 0.087 0.000 2.074 178 K HA -0.297 4.024 4.320 0.002 0.000 0.209 178 K C 2.231 178.937 176.600 0.177 0.000 1.048 178 K CA 2.104 58.456 56.287 0.108 0.000 0.926 178 K CB -0.484 32.074 32.500 0.096 0.000 0.713 178 K HN 0.435 nan 8.250 nan 0.000 0.444 179 Y N 1.332 121.688 120.300 0.094 0.000 2.165 179 Y HA -0.200 4.351 4.550 0.001 0.000 0.286 179 Y C 1.744 177.722 175.900 0.130 0.000 1.155 179 Y CA 1.539 59.710 58.100 0.120 0.000 1.164 179 Y CB -0.172 38.380 38.460 0.153 0.000 0.978 179 Y HN 0.018 nan 8.280 nan 0.000 0.513 180 L N -0.429 120.914 121.223 0.199 0.000 2.141 180 L HA -0.234 4.107 4.340 0.002 0.000 0.209 180 L C 2.433 179.357 176.870 0.089 0.000 1.094 180 L CA 1.349 56.262 54.840 0.122 0.000 0.763 180 L CB -0.604 41.575 42.059 0.200 0.000 0.908 180 L HN 0.259 nan 8.230 nan 0.000 0.437 181 Q N 0.058 119.912 119.800 0.089 0.000 2.050 181 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 181 Q C 2.113 178.176 176.000 0.104 0.000 0.980 181 Q CA 1.638 57.497 55.803 0.093 0.000 0.840 181 Q CB -0.112 28.665 28.738 0.064 0.000 0.898 181 Q HN 0.516 nan 8.270 nan 0.000 0.424 182 E N 0.659 120.888 120.200 0.047 0.000 2.038 182 E HA -0.200 4.152 4.350 0.002 0.000 0.195 182 E C 2.028 178.609 176.600 -0.032 0.000 1.000 182 E CA 1.104 57.506 56.400 0.004 0.000 0.803 182 E CB -0.128 29.557 29.700 -0.024 0.000 0.750 182 E HN 0.278 nan 8.360 nan 0.000 0.448 183 L N 0.021 121.177 121.223 -0.112 0.000 2.083 183 L HA -0.218 4.123 4.340 0.002 0.000 0.209 183 L C 2.599 179.561 176.870 0.153 0.000 1.083 183 L CA 1.411 56.192 54.840 -0.097 0.000 0.752 183 L CB -0.498 41.417 42.059 -0.239 0.000 0.899 183 L HN 0.256 nan 8.230 nan 0.000 0.433 184 H N 0.238 119.342 119.070 0.056 0.000 2.319 184 H HA -0.188 4.369 4.556 0.002 0.000 0.299 184 H C 2.180 177.596 175.328 0.147 0.000 1.092 184 H CA 1.809 57.919 56.048 0.104 0.000 1.302 184 H CB 0.182 29.983 29.762 0.067 0.000 1.373 184 H HN 0.146 nan 8.280 nan 0.000 0.497 185 E N 0.371 120.606 120.200 0.059 0.000 2.110 185 E HA -0.123 4.228 4.350 0.002 0.000 0.193 185 E C 2.576 179.175 176.600 -0.001 0.000 0.988 185 E CA 0.903 57.307 56.400 0.007 0.000 0.804 185 E CB -0.280 29.462 29.700 0.071 0.000 0.745 185 E HN 0.541 nan 8.360 nan 0.000 0.458 186 L N -0.185 121.046 121.223 0.013 0.000 2.093 186 L HA -0.178 4.163 4.340 0.002 0.000 0.208 186 L C 2.347 179.220 176.870 0.005 0.000 1.085 186 L CA 1.125 55.959 54.840 -0.011 0.000 0.755 186 L CB -0.388 41.624 42.059 -0.078 0.000 0.904 186 L HN 0.158 nan 8.230 nan 0.000 0.435 187 H N -0.501 118.551 119.070 -0.029 0.000 2.353 187 H HA -0.126 4.431 4.556 0.002 0.000 0.300 187 H C 2.287 177.469 175.328 -0.243 0.000 1.090 187 H CA 1.293 57.305 56.048 -0.060 0.000 1.327 187 H CB 0.108 29.833 29.762 -0.061 0.000 1.383 187 H HN 0.209 nan 8.280 nan 0.000 0.508 188 E N 0.648 120.786 120.200 -0.103 0.000 2.038 188 E HA -0.173 4.179 4.350 0.002 0.000 0.195 188 E C 1.756 178.279 176.600 -0.129 0.000 1.000 188 E CA 1.250 57.554 56.400 -0.160 0.000 0.803 188 E CB -0.244 29.355 29.700 -0.168 0.000 0.750 188 E HN 0.547 nan 8.360 nan 0.000 0.448 189 D N -0.078 120.335 120.400 0.021 0.000 2.116 189 D HA -0.180 4.461 4.640 0.002 0.000 0.193 189 D C 1.627 177.964 176.300 0.061 0.000 0.998 189 D CA 1.000 55.056 54.000 0.094 0.000 0.836 189 D CB -0.433 40.408 40.800 0.067 0.000 0.951 189 D HN 0.292 nan 8.370 nan 0.000 0.449 190 W N 0.988 122.175 121.300 -0.189 0.000 2.441 190 W HA 0.064 4.725 4.660 0.002 0.000 0.302 190 W C 1.776 178.152 176.519 -0.239 0.000 1.191 190 W CA 0.811 58.014 57.345 -0.236 0.000 1.327 190 W CB -0.579 28.743 29.460 -0.230 0.000 1.128 190 W HN -0.089 nan 8.180 nan 0.000 0.522 191 L N -0.220 120.681 121.223 -0.537 0.000 2.477 191 L HA 0.093 4.434 4.340 0.002 0.000 0.220 191 L C 2.020 178.640 176.870 -0.417 0.000 1.106 191 L CA 0.388 54.760 54.840 -0.781 0.000 0.851 191 L CB -0.135 41.232 42.059 -1.154 0.000 0.994 191 L HN -0.027 nan 8.230 nan 0.000 0.462 192 I N -1.746 118.622 120.570 -0.337 0.000 3.345 192 I HA -0.036 4.135 4.170 0.002 0.000 0.258 192 I C 1.978 177.939 176.117 -0.259 0.000 1.134 192 I CA 0.139 61.253 61.300 -0.308 0.000 1.457 192 I CB 0.116 37.872 38.000 -0.406 0.000 1.425 192 I HN 0.148 nan 8.210 nan 0.000 0.461 193 H N 1.841 120.878 119.070 -0.055 0.000 2.547 193 H HA 0.131 4.689 4.556 0.002 0.000 0.266 193 H C 0.201 175.500 175.328 -0.049 0.000 0.988 193 H CA 0.270 56.294 56.048 -0.041 0.000 1.147 193 H CB -0.053 29.692 29.762 -0.028 0.000 1.365 193 H HN 0.301 nan 8.280 nan 0.000 0.589 194 Q N 0.502 120.304 119.800 0.004 0.000 2.435 194 Q HA -0.230 4.111 4.340 0.002 0.000 0.312 194 Q C 0.854 176.848 176.000 -0.010 0.000 1.333 194 Q CA 0.262 56.051 55.803 -0.023 0.000 0.883 194 Q CB -0.868 27.847 28.738 -0.038 0.000 1.170 194 Q HN 0.539 nan 8.270 nan 0.000 0.443 195 R N -0.287 120.215 120.500 0.003 0.000 2.276 195 R HA 0.056 4.397 4.340 0.002 0.000 0.203 195 R C 0.560 176.799 176.300 -0.103 0.000 1.017 195 R CA 0.429 56.512 56.100 -0.028 0.000 1.010 195 R CB 0.296 30.592 30.300 -0.006 0.000 0.900 195 R HN 0.061 nan 8.270 nan 0.000 0.469 196 R N 0.355 120.760 120.500 -0.157 0.000 2.589 196 R HA 0.293 4.635 4.340 0.002 0.000 0.293 196 R C -2.258 173.887 176.300 -0.258 0.000 0.963 196 R CA -2.917 52.954 56.100 -0.380 0.000 0.905 196 R CB 0.753 30.485 30.300 -0.946 0.000 1.144 196 R HN -0.214 nan 8.270 nan 0.000 0.459 197 P HA 0.020 nan 4.420 nan 0.000 0.262 197 P C -0.907 176.352 177.300 -0.069 0.000 1.647 197 P CA 0.098 63.140 63.100 -0.096 0.000 0.865 197 P CB 0.134 31.811 31.700 -0.039 0.000 1.834 198 Q N 0.383 120.137 119.800 -0.078 0.000 2.357 198 Q HA 0.470 4.811 4.340 0.002 0.000 0.266 198 Q C -0.533 175.424 176.000 -0.072 0.000 1.021 198 Q CA -0.271 55.494 55.803 -0.062 0.000 0.784 198 Q CB 0.685 29.477 28.738 0.089 0.000 1.243 198 Q HN -0.216 nan 8.270 nan 0.000 0.465 199 S N 3.597 119.237 115.700 -0.101 0.000 2.204 199 S HA 0.319 4.790 4.470 0.002 0.000 0.178 199 S C -0.403 174.145 174.600 -0.087 0.000 1.493 199 S CA -0.489 57.660 58.200 -0.085 0.000 1.266 199 S CB -0.684 62.481 63.200 -0.057 0.000 1.232 199 S HN 0.817 nan 8.310 nan 0.000 0.406 200 C N 0.766 119.999 119.300 -0.112 0.000 2.464 200 C HA 0.680 5.141 4.460 0.002 0.000 0.398 200 C C 0.183 175.122 174.990 -0.085 0.000 1.451 200 C CA -1.100 57.862 59.018 -0.093 0.000 1.986 200 C CB 0.286 27.961 27.740 -0.109 0.000 2.004 200 C HN 0.334 nan 8.230 nan 0.000 0.530 201 K N 0.823 121.189 120.400 -0.057 0.000 2.270 201 K HA 0.526 4.847 4.320 0.002 0.000 0.276 201 K C -0.840 175.725 176.600 -0.057 0.000 1.023 201 K CA -0.021 56.243 56.287 -0.038 0.000 0.955 201 K CB 1.222 33.728 32.500 0.010 0.000 0.975 201 K HN 0.612 nan 8.250 nan 0.000 0.471 202 V N 4.136 124.011 119.914 -0.066 0.000 2.444 202 V HA 0.237 4.358 4.120 0.002 0.000 0.294 202 V C -0.636 175.442 176.094 -0.027 0.000 1.022 202 V CA -1.030 61.221 62.300 -0.080 0.000 0.850 202 V CB 1.556 33.285 31.823 -0.157 0.000 0.992 202 V HN 0.525 nan 8.190 nan 0.000 0.426 203 L N 6.954 128.178 121.223 0.001 0.000 2.272 203 L HA 0.645 4.986 4.340 0.002 0.000 0.289 203 L C -0.388 176.491 176.870 0.015 0.000 1.032 203 L CA 0.118 54.968 54.840 0.017 0.000 0.810 203 L CB 1.601 43.685 42.059 0.041 0.000 1.205 203 L HN 0.447 nan 8.230 nan 0.000 0.422 204 V N 6.493 126.408 119.914 0.001 0.000 2.383 204 V HA 0.404 4.525 4.120 0.002 0.000 0.275 204 V C -0.173 175.871 176.094 -0.082 0.000 1.036 204 V CA -0.544 61.735 62.300 -0.035 0.000 0.889 204 V CB 1.172 32.978 31.823 -0.028 0.000 0.985 204 V HN 0.494 nan 8.190 nan 0.000 0.459 205 L N 3.773 124.911 121.223 -0.142 0.000 2.329 205 L HA 0.516 4.857 4.340 0.002 0.000 0.279 205 L C 0.091 176.864 176.870 -0.162 0.000 1.014 205 L CA -0.330 54.435 54.840 -0.124 0.000 0.814 205 L CB 1.547 43.529 42.059 -0.128 0.000 1.257 205 L HN 0.582 nan 8.230 nan 0.000 0.424 206 D N 2.457 122.797 120.400 -0.100 0.000 2.344 206 D HA 0.269 4.910 4.640 0.002 0.000 0.253 206 D C 0.309 176.569 176.300 -0.067 0.000 1.255 206 D CA 0.112 54.058 54.000 -0.090 0.000 0.894 206 D CB 1.265 42.034 40.800 -0.051 0.000 1.067 206 D HN 0.615 nan 8.370 nan 0.000 0.492 207 A N 4.027 126.795 122.820 -0.087 0.000 2.423 207 A HA 0.126 4.447 4.320 0.002 0.000 0.246 207 A C 0.711 178.284 177.584 -0.020 0.000 1.278 207 A CA -0.349 51.661 52.037 -0.046 0.000 0.903 207 A CB 0.201 19.162 19.000 -0.065 0.000 0.997 207 A HN 0.393 nan 8.150 nan 0.000 0.510 208 D N 0.000 120.384 120.400 -0.026 0.000 6.856 208 D HA 0.000 4.641 4.640 0.002 0.000 0.175 208 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 208 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683