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 1zmx_1_E 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 ERIRQRXXXX XXXVPLKYLQ 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 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 12 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 13 K N 2.377 122.781 120.400 0.006 0.000 2.180 13 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 13 K C -0.258 176.400 176.600 0.098 0.000 1.014 13 K CA -0.729 55.588 56.287 0.049 0.000 0.913 13 K CB 0.332 32.874 32.500 0.069 0.000 1.008 13 K HN 0.625 nan 8.250 nan 0.000 0.490 14 Y N 0.993 121.304 120.300 0.018 0.000 2.511 14 Y HA 0.155 4.705 4.550 -0.000 0.000 0.332 14 Y C 0.694 176.634 175.900 0.067 0.000 1.177 14 Y CA 0.567 58.688 58.100 0.034 0.000 1.422 14 Y CB 0.297 38.779 38.460 0.036 0.000 1.271 14 Y HN 0.796 nan 8.280 nan 0.000 0.550 15 A N 3.205 125.645 122.820 -0.633 0.000 2.861 15 A HA -0.263 4.057 4.320 -0.000 0.000 0.261 15 A C 0.550 178.045 177.584 -0.148 0.000 1.351 15 A CA 1.019 52.768 52.037 -0.479 0.000 0.904 15 A CB -2.391 16.271 19.000 -0.563 0.000 1.076 15 A HN 0.808 nan 8.150 nan 0.000 0.729 16 E N -0.588 119.516 120.200 -0.161 0.000 2.442 16 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 16 E C 1.370 177.841 176.600 -0.215 0.000 1.004 16 E CA 0.877 57.090 56.400 -0.312 0.000 0.928 16 E CB 0.205 29.758 29.700 -0.245 0.000 0.937 16 E HN 1.634 nan 8.360 nan 0.000 0.446 17 G N 3.136 111.788 108.800 -0.247 0.000 2.416 17 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.301 17 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.301 17 G C 0.718 175.586 174.900 -0.054 0.000 0.985 17 G CA 1.180 46.213 45.100 -0.111 0.000 0.934 17 G HN 0.611 nan 8.290 nan 0.000 0.513 18 T N -4.372 110.159 114.554 -0.037 0.000 3.084 18 T HA 0.469 4.819 4.350 -0.000 0.000 0.270 18 T C 0.425 175.132 174.700 0.011 0.000 1.008 18 T CA 0.060 62.145 62.100 -0.024 0.000 0.900 18 T CB 0.737 69.566 68.868 -0.065 0.000 1.084 18 T HN 0.259 nan 8.240 nan 0.000 0.538 19 Q N 2.419 122.246 119.800 0.045 0.000 2.353 19 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 19 Q C -2.645 173.402 176.000 0.078 0.000 1.045 19 Q CA -1.910 53.933 55.803 0.066 0.000 0.811 19 Q CB 2.676 31.472 28.738 0.095 0.000 1.305 19 Q HN 0.276 nan 8.270 nan 0.000 0.447 20 P HA 0.221 nan 4.420 nan 0.000 0.289 20 P C -0.279 177.111 177.300 0.150 0.000 1.299 20 P CA -0.619 62.550 63.100 0.116 0.000 0.766 20 P CB 0.550 32.315 31.700 0.109 0.000 1.226 21 F N 0.529 120.502 119.950 0.038 0.000 2.612 21 F HA 0.027 4.554 4.527 -0.000 0.000 0.389 21 F C 0.201 176.026 175.800 0.041 0.000 1.055 21 F CA 1.311 59.335 58.000 0.039 0.000 1.232 21 F CB -0.079 38.939 39.000 0.031 0.000 1.044 21 F HN 0.067 nan 8.300 nan 0.000 0.560 22 T N 6.284 120.656 114.554 -0.303 0.000 2.792 22 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 22 T C -0.830 173.750 174.700 -0.200 0.000 0.990 22 T CA -0.592 61.425 62.100 -0.139 0.000 0.960 22 T CB 1.357 70.192 68.868 -0.054 0.000 0.939 22 T HN 0.303 nan 8.240 nan 0.000 0.439 23 V N 5.190 125.082 119.914 -0.037 0.000 2.398 23 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 23 V C -0.292 175.817 176.094 0.025 0.000 1.026 23 V CA -0.835 61.464 62.300 -0.002 0.000 0.868 23 V CB 1.419 33.284 31.823 0.069 0.000 0.982 23 V HN 0.712 nan 8.190 nan 0.000 0.443 24 L N 5.635 126.889 121.223 0.051 0.000 2.296 24 L HA 0.540 4.880 4.340 -0.000 0.000 0.286 24 L C -0.634 176.293 176.870 0.094 0.000 1.023 24 L CA -0.657 54.245 54.840 0.104 0.000 0.812 24 L CB 1.502 43.676 42.059 0.192 0.000 1.223 24 L HN 0.382 nan 8.230 nan 0.000 0.421 25 I N 3.492 124.122 120.570 0.101 0.000 2.312 25 I HA 0.297 4.466 4.170 -0.000 0.000 0.291 25 I C 0.301 176.510 176.117 0.154 0.000 1.031 25 I CA -0.193 61.168 61.300 0.102 0.000 1.293 25 I CB 0.734 38.802 38.000 0.113 0.000 1.403 25 I HN 0.577 nan 8.210 nan 0.000 0.484 26 E N 4.166 124.461 120.200 0.159 0.000 2.244 26 E HA 0.865 5.215 4.350 -0.000 0.000 0.266 26 E C 0.001 176.770 176.600 0.282 0.000 0.914 26 E CA -0.720 55.834 56.400 0.257 0.000 0.794 26 E CB 3.022 32.832 29.700 0.183 0.000 1.210 26 E HN 0.789 nan 8.360 nan 0.000 0.414 27 G N 1.343 110.324 108.800 0.301 0.000 2.325 27 G HA2 0.027 3.987 3.960 -0.000 0.000 0.297 27 G HA3 0.027 3.987 3.960 -0.000 0.000 0.297 27 G C -0.869 173.939 174.900 -0.155 0.000 1.448 27 G CA -0.947 44.219 45.100 0.110 0.000 0.838 27 G HN 0.309 nan 8.290 nan 0.000 0.579 28 N N -0.664 117.888 118.700 -0.246 0.000 2.326 28 N HA 0.219 4.958 4.740 -0.000 0.000 0.239 28 N C 0.926 176.484 175.510 0.080 0.000 1.301 28 N CA -0.320 52.641 53.050 -0.148 0.000 0.909 28 N CB 0.316 38.778 38.487 -0.043 0.000 1.156 28 N HN 0.454 nan 8.380 nan 0.000 0.462 29 I N 0.665 121.339 120.570 0.174 0.000 2.683 29 I HA -0.002 4.167 4.170 -0.000 0.000 0.286 29 I C 1.525 177.722 176.117 0.133 0.000 1.175 29 I CA 0.635 62.065 61.300 0.217 0.000 1.429 29 I CB -0.036 38.138 38.000 0.290 0.000 1.371 29 I HN 0.768 nan 8.210 nan 0.000 0.569 30 G N 4.043 112.909 108.800 0.111 0.000 2.176 30 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 30 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 30 G C 0.694 175.625 174.900 0.053 0.000 1.024 30 G CA 0.481 45.623 45.100 0.069 0.000 0.755 30 G HN 0.809 nan 8.290 nan 0.000 0.507 31 S N -0.806 114.927 115.700 0.056 0.000 2.575 31 S HA 0.443 4.912 4.470 -0.000 0.000 0.215 31 S C 1.883 176.496 174.600 0.022 0.000 0.966 31 S CA 0.925 59.142 58.200 0.028 0.000 0.911 31 S CB 0.474 63.687 63.200 0.022 0.000 0.780 31 S HN 2.287 nan 8.310 nan 0.000 0.514 32 G N 1.604 110.431 108.800 0.044 0.000 2.171 32 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.238 32 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.238 32 G C 0.595 175.545 174.900 0.084 0.000 1.039 32 G CA 0.378 45.509 45.100 0.052 0.000 0.759 32 G HN 0.503 nan 8.290 nan 0.000 0.501 33 K N -0.599 119.857 120.400 0.094 0.000 2.025 33 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 33 K C 2.688 179.382 176.600 0.155 0.000 1.049 33 K CA 1.874 58.242 56.287 0.134 0.000 0.933 33 K CB -0.254 32.321 32.500 0.126 0.000 0.714 33 K HN 0.419 nan 8.250 nan 0.000 0.438 34 T N 0.405 115.022 114.554 0.105 0.000 2.746 34 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 34 T C 1.995 176.739 174.700 0.073 0.000 1.039 34 T CA 1.688 63.836 62.100 0.081 0.000 1.142 34 T CB -0.428 68.473 68.868 0.056 0.000 0.866 34 T HN 0.204 nan 8.240 nan 0.000 0.444 35 T N 0.813 115.403 114.554 0.060 0.000 2.708 35 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 35 T C 1.610 176.262 174.700 -0.080 0.000 1.037 35 T CA 1.106 63.211 62.100 0.008 0.000 1.146 35 T CB -0.487 68.387 68.868 0.010 0.000 0.865 35 T HN 0.476 nan 8.240 nan 0.000 0.435 36 Y N 1.227 121.456 120.300 -0.119 0.000 2.181 36 Y HA -0.062 4.487 4.550 -0.000 0.000 0.288 36 Y C 1.927 177.877 175.900 0.082 0.000 1.146 36 Y CA 1.180 59.212 58.100 -0.114 0.000 1.164 36 Y CB -0.366 38.105 38.460 0.018 0.000 0.982 36 Y HN 0.130 nan 8.280 nan 0.000 0.515 37 L N 0.174 121.505 121.223 0.180 0.000 2.291 37 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 37 L C 1.899 178.892 176.870 0.205 0.000 1.120 37 L CA 0.795 55.762 54.840 0.212 0.000 0.799 37 L CB -0.497 41.649 42.059 0.145 0.000 0.925 37 L HN 0.198 nan 8.230 nan 0.000 0.446 38 N N -0.856 117.912 118.700 0.113 0.000 2.364 38 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 38 N C 1.626 177.237 175.510 0.169 0.000 1.022 38 N CA 0.949 54.070 53.050 0.119 0.000 0.883 38 N CB -0.252 38.295 38.487 0.100 0.000 0.965 38 N HN 0.363 nan 8.380 nan 0.000 0.438 39 H N -1.079 117.957 119.070 -0.057 0.000 2.521 39 H HA 0.064 4.619 4.556 -0.000 0.000 0.286 39 H C 1.071 176.218 175.328 -0.301 0.000 1.034 39 H CA 0.461 56.375 56.048 -0.225 0.000 1.278 39 H CB -0.315 29.226 29.762 -0.369 0.000 1.386 39 H HN 0.257 nan 8.280 nan 0.000 0.567 40 F N -0.251 119.725 119.950 0.043 0.000 2.776 40 F HA 0.089 4.616 4.527 -0.000 0.000 0.300 40 F C 2.196 177.997 175.800 0.001 0.000 1.116 40 F CA 0.091 58.160 58.000 0.114 0.000 1.375 40 F CB 0.287 39.355 39.000 0.115 0.000 1.109 40 F HN 0.059 nan 8.300 nan 0.000 0.585 41 E N 1.869 122.114 120.200 0.075 0.000 2.114 41 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 41 E C 1.875 178.404 176.600 -0.119 0.000 1.008 41 E CA 1.863 58.260 56.400 -0.004 0.000 0.810 41 E CB -0.164 29.523 29.700 -0.023 0.000 0.739 41 E HN 0.450 nan 8.360 nan 0.000 0.456 42 K N -0.911 119.277 120.400 -0.355 0.000 2.589 42 K HA -0.105 4.215 4.320 -0.000 0.000 0.192 42 K C 0.173 176.473 176.600 -0.501 0.000 1.029 42 K CA 0.841 56.849 56.287 -0.465 0.000 1.031 42 K CB -0.044 32.108 32.500 -0.580 0.000 0.821 42 K HN 0.318 nan 8.250 nan 0.000 0.502 43 Y N 0.251 120.579 120.300 0.046 0.000 2.682 43 Y HA 0.291 4.841 4.550 -0.000 0.000 0.251 43 Y C 1.294 177.232 175.900 0.063 0.000 1.172 43 Y CA -0.982 57.153 58.100 0.057 0.000 1.186 43 Y CB 0.663 39.176 38.460 0.089 0.000 1.216 43 Y HN -0.107 nan 8.280 nan 0.000 0.540 44 K N 1.016 121.496 120.400 0.134 0.000 2.127 44 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 44 K C 0.904 177.557 176.600 0.090 0.000 1.047 44 K CA 1.361 57.707 56.287 0.097 0.000 0.927 44 K CB -0.161 32.368 32.500 0.049 0.000 0.716 44 K HN 0.572 nan 8.250 nan 0.000 0.450 45 N N 0.729 119.482 118.700 0.089 0.000 2.459 45 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 45 N C 0.473 176.030 175.510 0.078 0.000 1.046 45 N CA 1.131 54.224 53.050 0.071 0.000 0.904 45 N CB 0.054 38.578 38.487 0.061 0.000 0.964 45 N HN 0.314 nan 8.380 nan 0.000 0.444 46 D N -0.481 119.984 120.400 0.108 0.000 2.479 46 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 46 D C -0.259 176.096 176.300 0.092 0.000 1.104 46 D CA 0.068 54.122 54.000 0.091 0.000 0.849 46 D CB 1.319 42.174 40.800 0.092 0.000 1.072 46 D HN 0.039 nan 8.370 nan 0.000 0.502 47 I N 0.641 121.282 120.570 0.119 0.000 2.499 47 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 47 I C -0.861 175.309 176.117 0.089 0.000 1.048 47 I CA -0.874 60.494 61.300 0.114 0.000 1.062 47 I CB 2.105 40.209 38.000 0.173 0.000 1.238 47 I HN -0.026 nan 8.210 nan 0.000 0.426 48 C N 7.912 127.251 119.300 0.064 0.000 2.555 48 C HA 0.519 4.979 4.460 -0.000 0.000 0.385 48 C C -0.306 174.701 174.990 0.029 0.000 1.296 48 C CA -0.291 58.753 59.018 0.043 0.000 1.757 48 C CB -0.603 27.158 27.740 0.035 0.000 2.445 48 C HN 0.589 nan 8.230 nan 0.000 0.571 49 L N 8.302 129.539 121.223 0.024 0.000 2.401 49 L HA 0.569 4.908 4.340 -0.000 0.000 0.263 49 L C -0.872 175.994 176.870 -0.007 0.000 1.004 49 L CA -0.042 54.803 54.840 0.010 0.000 0.881 49 L CB 0.809 42.896 42.059 0.047 0.000 1.219 49 L HN 0.644 nan 8.230 nan 0.000 0.441 50 L N 4.393 125.599 121.223 -0.028 0.000 2.276 50 L HA 0.494 4.834 4.340 -0.000 0.000 0.286 50 L C 0.769 177.606 176.870 -0.055 0.000 1.024 50 L CA -0.566 54.246 54.840 -0.047 0.000 0.826 50 L CB 1.527 43.546 42.059 -0.066 0.000 1.211 50 L HN 0.651 nan 8.230 nan 0.000 0.422 51 T N -0.817 113.703 114.554 -0.056 0.000 2.828 51 T HA 0.130 4.480 4.350 -0.000 0.000 0.290 51 T C 0.262 174.894 174.700 -0.113 0.000 1.019 51 T CA -0.699 61.366 62.100 -0.059 0.000 1.031 51 T CB 1.101 69.939 68.868 -0.050 0.000 1.001 51 T HN 0.584 nan 8.240 nan 0.000 0.531 52 E N 2.521 122.653 120.200 -0.113 0.000 2.558 52 E HA 0.024 4.374 4.350 -0.000 0.000 0.255 52 E C -1.775 174.581 176.600 -0.406 0.000 0.968 52 E CA -1.369 54.908 56.400 -0.205 0.000 0.939 52 E CB 0.384 29.999 29.700 -0.141 0.000 0.921 52 E HN 0.466 nan 8.360 nan 0.000 0.477 53 P HA -0.003 nan 4.420 nan 0.000 0.226 53 P C 0.580 177.100 177.300 -1.301 0.000 1.783 53 P CA 0.105 62.791 63.100 -0.690 0.000 0.980 53 P CB 0.029 31.441 31.700 -0.480 0.000 1.967 54 V N 1.175 120.500 119.914 -0.981 0.000 2.453 54 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 54 V C 2.559 178.448 176.094 -0.342 0.000 1.048 54 V CA 1.555 63.394 62.300 -0.769 0.000 1.049 54 V CB -1.226 30.419 31.823 -0.296 0.000 0.672 54 V HN 0.303 nan 8.190 nan 0.000 0.457 55 E N 1.650 121.696 120.200 -0.257 0.000 2.085 55 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 55 E C 2.029 178.604 176.600 -0.042 0.000 0.994 55 E CA 1.463 57.799 56.400 -0.107 0.000 0.801 55 E CB -0.487 29.157 29.700 -0.092 0.000 0.743 55 E HN 0.598 nan 8.360 nan 0.000 0.453 56 K N 0.068 120.415 120.400 -0.088 0.000 2.057 56 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 56 K C 1.991 178.821 176.600 0.383 0.000 1.049 56 K CA 1.455 57.808 56.287 0.111 0.000 0.931 56 K CB -0.173 32.375 32.500 0.080 0.000 0.714 56 K HN 0.281 nan 8.250 nan 0.000 0.440 57 W N 1.100 122.535 121.300 0.224 0.000 2.467 57 W HA 0.023 4.683 4.660 -0.000 0.000 0.275 57 W C 1.779 178.403 176.519 0.174 0.000 1.239 57 W CA 0.213 57.740 57.345 0.303 0.000 1.266 57 W CB -0.577 29.081 29.460 0.330 0.000 1.112 57 W HN 0.066 nan 8.180 nan 0.000 0.576 58 R N -0.169 120.506 120.500 0.292 0.000 2.246 58 R HA -0.027 4.313 4.340 -0.000 0.000 0.199 58 R C -0.034 176.312 176.300 0.075 0.000 0.984 58 R CA 0.471 56.659 56.100 0.147 0.000 1.015 58 R CB -0.170 30.187 30.300 0.095 0.000 0.930 58 R HN -0.035 nan 8.270 nan 0.000 0.475 59 N N 0.136 118.887 118.700 0.085 0.000 2.707 59 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 59 N C -1.658 173.870 175.510 0.031 0.000 1.299 59 N CA -0.157 52.915 53.050 0.035 0.000 0.769 59 N CB 1.240 39.741 38.487 0.023 0.000 1.236 59 N HN -0.258 nan 8.380 nan 0.000 0.524 60 V N 2.936 122.836 119.914 -0.023 0.000 2.284 60 V HA 0.318 4.437 4.120 -0.000 0.000 0.260 60 V C 0.340 176.383 176.094 -0.084 0.000 1.084 60 V CA -0.869 61.367 62.300 -0.106 0.000 0.894 60 V CB 0.242 31.877 31.823 -0.314 0.000 1.119 60 V HN 0.657 nan 8.190 nan 0.000 0.484 61 N N 4.436 123.110 118.700 -0.044 0.000 2.707 61 N HA -0.255 4.485 4.740 -0.000 0.000 0.253 61 N C 1.315 176.806 175.510 -0.032 0.000 0.998 61 N CA 1.420 54.451 53.050 -0.031 0.000 0.751 61 N CB -0.875 37.593 38.487 -0.032 0.000 0.920 61 N HN 1.312 nan 8.380 nan 0.000 0.539 62 G N -2.893 105.889 108.800 -0.029 0.000 2.317 62 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.227 62 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.227 62 G C 0.080 174.950 174.900 -0.049 0.000 1.042 62 G CA 0.154 45.235 45.100 -0.032 0.000 0.623 62 G HN 0.473 nan 8.290 nan 0.000 0.509 63 V N 2.096 121.968 119.914 -0.069 0.000 2.614 63 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 63 V C 0.204 176.235 176.094 -0.106 0.000 1.049 63 V CA -0.085 62.149 62.300 -0.111 0.000 1.038 63 V CB 1.741 33.483 31.823 -0.136 0.000 0.980 63 V HN 0.346 nan 8.190 nan 0.000 0.481 64 D N 4.005 124.325 120.400 -0.135 0.000 2.467 64 D HA 0.266 4.906 4.640 -0.000 0.000 0.220 64 D C 0.854 177.057 176.300 -0.162 0.000 1.103 64 D CA -0.130 53.815 54.000 -0.093 0.000 0.886 64 D CB 1.169 41.922 40.800 -0.079 0.000 1.025 64 D HN 0.479 nan 8.370 nan 0.000 0.514 65 L N 3.087 124.271 121.223 -0.065 0.000 2.093 65 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 65 L C 2.238 179.012 176.870 -0.159 0.000 1.085 65 L CA 0.502 55.306 54.840 -0.060 0.000 0.755 65 L CB -0.172 42.013 42.059 0.210 0.000 0.904 65 L HN 0.392 nan 8.230 nan 0.000 0.435 66 L N 0.757 121.930 121.223 -0.083 0.000 2.012 66 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 66 L C 2.500 179.162 176.870 -0.346 0.000 1.073 66 L CA 2.279 56.884 54.840 -0.392 0.000 0.748 66 L CB -0.531 41.558 42.059 0.050 0.000 0.891 66 L HN 0.402 nan 8.230 nan 0.000 0.431 67 E N -0.429 119.676 120.200 -0.158 0.000 2.051 67 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 67 E C 2.108 178.595 176.600 -0.189 0.000 0.991 67 E CA 1.892 58.229 56.400 -0.104 0.000 0.799 67 E CB -0.872 28.782 29.700 -0.075 0.000 0.748 67 E HN 0.543 nan 8.360 nan 0.000 0.449 68 L N 0.042 121.059 121.223 -0.344 0.000 2.187 68 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 68 L C 2.796 179.499 176.870 -0.279 0.000 1.100 68 L CA 1.075 55.608 54.840 -0.513 0.000 0.765 68 L CB -0.423 40.907 42.059 -1.215 0.000 0.904 68 L HN 0.439 nan 8.230 nan 0.000 0.437 69 M N -1.165 118.255 119.600 -0.301 0.000 2.160 69 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 69 M C 2.243 178.407 176.300 -0.227 0.000 1.073 69 M CA 1.878 57.011 55.300 -0.279 0.000 1.142 69 M CB -0.343 31.809 32.600 -0.748 0.000 1.358 69 M HN 0.158 nan 8.290 nan 0.000 0.422 70 Y N 0.213 120.399 120.300 -0.189 0.000 2.293 70 Y HA -0.229 4.321 4.550 -0.000 0.000 0.291 70 Y C 2.586 178.437 175.900 -0.083 0.000 1.137 70 Y CA 1.214 59.234 58.100 -0.135 0.000 1.202 70 Y CB -0.122 38.256 38.460 -0.137 0.000 0.990 70 Y HN 0.258 nan 8.280 nan 0.000 0.537 71 K N -0.101 120.337 120.400 0.064 0.000 2.057 71 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 71 K C -0.135 176.506 176.600 0.069 0.000 1.050 71 K CA 1.660 57.972 56.287 0.041 0.000 0.935 71 K CB 0.233 32.729 32.500 -0.007 0.000 0.715 71 K HN 0.042 nan 8.250 nan 0.000 0.439 72 D N -1.293 119.169 120.400 0.104 0.000 2.668 72 D HA 0.170 4.809 4.640 -0.000 0.000 0.247 72 D C -2.401 174.000 176.300 0.169 0.000 1.268 72 D CA -1.724 52.368 54.000 0.154 0.000 0.842 72 D CB 1.330 42.268 40.800 0.229 0.000 1.399 72 D HN -0.140 nan 8.370 nan 0.000 0.530 73 P HA -0.087 nan 4.420 nan 0.000 0.217 73 P C 1.286 178.633 177.300 0.078 0.000 1.150 73 P CA 0.860 64.009 63.100 0.082 0.000 0.832 73 P CB 0.330 32.065 31.700 0.058 0.000 0.787 74 K N -0.181 120.254 120.400 0.057 0.000 2.211 74 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 74 K C 2.004 178.595 176.600 -0.015 0.000 1.047 74 K CA 1.113 57.417 56.287 0.027 0.000 0.935 74 K CB -0.132 32.380 32.500 0.020 0.000 0.728 74 K HN 0.218 nan 8.250 nan 0.000 0.452 75 K N -0.879 119.499 120.400 -0.036 0.000 2.262 75 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 75 K C 1.175 177.566 176.600 -0.348 0.000 1.058 75 K CA 0.319 56.472 56.287 -0.223 0.000 0.974 75 K CB 0.250 32.578 32.500 -0.287 0.000 0.910 75 K HN 0.092 nan 8.250 nan 0.000 0.484 76 W N 0.254 121.551 121.300 -0.004 0.000 3.177 76 W HA 0.296 4.956 4.660 -0.000 0.000 0.309 76 W C 1.735 178.274 176.519 0.033 0.000 1.224 76 W CA 0.096 57.441 57.345 -0.001 0.000 1.718 76 W CB 0.499 29.939 29.460 -0.034 0.000 1.078 76 W HN 0.109 nan 8.180 nan 0.000 0.618 77 A N 0.711 123.648 122.820 0.195 0.000 1.877 77 A HA -0.244 4.075 4.320 -0.000 0.000 0.216 77 A C 1.902 179.593 177.584 0.178 0.000 1.186 77 A CA 2.110 54.263 52.037 0.193 0.000 0.620 77 A CB -0.728 18.355 19.000 0.139 0.000 0.822 77 A HN 0.275 nan 8.150 nan 0.000 0.443 78 M N 0.840 120.496 119.600 0.094 0.000 2.065 78 M HA -0.064 4.416 4.480 -0.000 0.000 0.259 78 M C -0.856 175.457 176.300 0.021 0.000 1.071 78 M CA 2.539 57.862 55.300 0.039 0.000 1.109 78 M CB -1.173 31.425 32.600 -0.003 0.000 1.313 78 M HN 0.222 nan 8.290 nan 0.000 0.408 79 P HA -0.153 nan 4.420 nan 0.000 0.216 79 P C 1.772 179.139 177.300 0.111 0.000 1.153 79 P CA 1.457 64.600 63.100 0.071 0.000 0.848 79 P CB -0.610 31.172 31.700 0.137 0.000 0.787 80 F N 1.557 121.538 119.950 0.052 0.000 2.046 80 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 80 F C 2.324 178.026 175.800 -0.162 0.000 1.123 80 F CA 1.794 59.770 58.000 -0.039 0.000 1.199 80 F CB -1.052 37.906 39.000 -0.069 0.000 0.972 80 F HN -0.221 nan 8.300 nan 0.000 0.474 81 Q N 0.203 119.794 119.800 -0.348 0.000 2.096 81 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 81 Q C 2.606 178.362 176.000 -0.406 0.000 0.982 81 Q CA 1.663 57.189 55.803 -0.462 0.000 0.850 81 Q CB -1.162 27.504 28.738 -0.120 0.000 0.901 81 Q HN 0.517 nan 8.270 nan 0.000 0.422 82 S N -0.213 115.322 115.700 -0.275 0.000 2.365 82 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 82 S C 1.851 176.273 174.600 -0.297 0.000 1.039 82 S CA 1.276 59.289 58.200 -0.310 0.000 1.033 82 S CB -0.324 62.727 63.200 -0.248 0.000 0.887 82 S HN 0.463 nan 8.310 nan 0.000 0.447 83 Y N 1.985 122.057 120.300 -0.379 0.000 2.181 83 Y HA -0.067 4.483 4.550 -0.000 0.000 0.288 83 Y C 2.253 177.902 175.900 -0.418 0.000 1.146 83 Y CA 1.231 59.128 58.100 -0.337 0.000 1.164 83 Y CB -0.760 37.555 38.460 -0.242 0.000 0.982 83 Y HN 0.116 nan 8.280 nan 0.000 0.515 84 V N -0.552 118.864 119.914 -0.831 0.000 2.255 84 V HA -0.384 3.736 4.120 -0.000 0.000 0.247 84 V C 2.310 178.133 176.094 -0.452 0.000 1.051 84 V CA 2.529 64.288 62.300 -0.903 0.000 1.018 84 V CB -1.263 29.819 31.823 -1.236 0.000 0.641 84 V HN 0.437 nan 8.190 nan 0.000 0.445 85 T N 0.463 114.786 114.554 -0.385 0.000 2.665 85 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 85 T C 1.867 176.421 174.700 -0.244 0.000 1.035 85 T CA 2.135 64.090 62.100 -0.241 0.000 1.151 85 T CB -0.424 68.262 68.868 -0.303 0.000 0.862 85 T HN 0.317 nan 8.240 nan 0.000 0.438 86 L N 1.626 122.652 121.223 -0.328 0.000 1.994 86 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 86 L C 2.751 179.474 176.870 -0.245 0.000 1.071 86 L CA 2.525 57.198 54.840 -0.279 0.000 0.745 86 L CB -1.427 40.471 42.059 -0.268 0.000 0.892 86 L HN 0.464 nan 8.230 nan 0.000 0.431 87 T N -3.639 110.707 114.554 -0.347 0.000 2.833 87 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 87 T C 1.925 176.551 174.700 -0.124 0.000 1.054 87 T CA 1.454 63.422 62.100 -0.219 0.000 1.135 87 T CB -0.441 68.350 68.868 -0.129 0.000 0.869 87 T HN 0.219 nan 8.240 nan 0.000 0.466 88 M N 1.203 120.738 119.600 -0.108 0.000 2.067 88 M HA 0.114 4.594 4.480 -0.000 0.000 0.260 88 M C 2.485 178.735 176.300 -0.084 0.000 1.069 88 M CA 1.270 56.496 55.300 -0.123 0.000 1.117 88 M CB -1.389 31.168 32.600 -0.072 0.000 1.334 88 M HN 0.304 nan 8.290 nan 0.000 0.407 89 L N -0.403 120.821 121.223 0.002 0.000 2.079 89 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 89 L C 2.555 179.458 176.870 0.055 0.000 1.081 89 L CA 1.340 56.223 54.840 0.071 0.000 0.752 89 L CB -0.635 41.441 42.059 0.028 0.000 0.896 89 L HN 0.425 nan 8.230 nan 0.000 0.433 90 Q N -0.768 119.026 119.800 -0.010 0.000 2.096 90 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 90 Q C 2.420 178.411 176.000 -0.014 0.000 0.982 90 Q CA 1.966 57.768 55.803 -0.001 0.000 0.850 90 Q CB -0.026 28.692 28.738 -0.034 0.000 0.901 90 Q HN 0.412 nan 8.270 nan 0.000 0.422 91 S N -0.514 115.139 115.700 -0.080 0.000 2.357 91 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 91 S C 1.622 176.170 174.600 -0.086 0.000 1.031 91 S CA 0.693 58.822 58.200 -0.118 0.000 0.982 91 S CB -0.231 62.839 63.200 -0.217 0.000 0.853 91 S HN 0.423 nan 8.310 nan 0.000 0.458 92 H N 1.358 120.405 119.070 -0.039 0.000 2.457 92 H HA -0.032 4.523 4.556 -0.000 0.000 0.297 92 H C 2.278 177.582 175.328 -0.040 0.000 1.092 92 H CA 1.794 57.811 56.048 -0.051 0.000 1.309 92 H CB -0.302 29.408 29.762 -0.088 0.000 1.382 92 H HN 0.585 nan 8.280 nan 0.000 0.535 93 T N -3.095 111.521 114.554 0.104 0.000 2.985 93 T HA 0.435 4.785 4.350 -0.000 0.000 0.254 93 T C 1.077 175.792 174.700 0.024 0.000 1.021 93 T CA 0.213 62.341 62.100 0.046 0.000 0.957 93 T CB 0.076 69.004 68.868 0.101 0.000 1.047 93 T HN 0.316 nan 8.240 nan 0.000 0.511 94 A N 4.378 127.220 122.820 0.037 0.000 2.580 94 A HA 0.409 4.729 4.320 -0.000 0.000 0.244 94 A C -1.975 175.618 177.584 0.016 0.000 1.045 94 A CA -0.751 51.302 52.037 0.026 0.000 0.761 94 A CB -0.353 18.654 19.000 0.011 0.000 0.962 94 A HN 0.388 nan 8.150 nan 0.000 0.512 95 P HA 0.378 nan 4.420 nan 0.000 0.278 95 P C -0.251 177.058 177.300 0.016 0.000 1.238 95 P CA 0.028 63.133 63.100 0.010 0.000 0.794 95 P CB 1.434 33.142 31.700 0.013 0.000 0.955 96 T N 1.088 115.653 114.554 0.018 0.000 2.942 96 T HA 0.246 4.595 4.350 -0.000 0.000 0.327 96 T C 0.610 175.325 174.700 0.026 0.000 1.360 96 T CA -0.560 61.554 62.100 0.023 0.000 1.055 96 T CB 0.711 69.596 68.868 0.027 0.000 1.261 96 T HN 0.187 nan 8.240 nan 0.000 0.485 97 N N 1.456 120.172 118.700 0.027 0.000 2.415 97 N HA 0.077 4.817 4.740 -0.000 0.000 0.176 97 N C 0.323 175.853 175.510 0.033 0.000 1.042 97 N CA 0.344 53.410 53.050 0.027 0.000 0.902 97 N CB 0.244 38.745 38.487 0.024 0.000 0.986 97 N HN 0.501 nan 8.380 nan 0.000 0.447 98 K N 1.247 121.670 120.400 0.038 0.000 2.397 98 K HA 0.035 4.355 4.320 -0.000 0.000 0.265 98 K C 0.998 177.629 176.600 0.052 0.000 0.982 98 K CA 0.079 56.394 56.287 0.046 0.000 0.931 98 K CB 0.779 33.310 32.500 0.053 0.000 0.943 98 K HN -0.100 nan 8.250 nan 0.000 0.501 99 K N 0.531 120.963 120.400 0.054 0.000 2.367 99 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 99 K C 0.234 176.891 176.600 0.094 0.000 1.027 99 K CA -0.052 56.272 56.287 0.061 0.000 1.075 99 K CB -0.094 32.428 32.500 0.037 0.000 0.845 99 K HN 0.354 nan 8.250 nan 0.000 0.529 100 L N 0.089 121.371 121.223 0.098 0.000 2.455 100 L HA 0.387 4.727 4.340 -0.000 0.000 0.264 100 L C -1.520 175.414 176.870 0.106 0.000 0.968 100 L CA -0.437 54.486 54.840 0.138 0.000 0.827 100 L CB 2.079 44.212 42.059 0.124 0.000 1.317 100 L HN -0.237 nan 8.230 nan 0.000 0.407 101 K N 5.054 125.518 120.400 0.107 0.000 2.397 101 K HA 0.659 4.979 4.320 -0.000 0.000 0.253 101 K C -1.687 174.931 176.600 0.030 0.000 0.932 101 K CA -0.556 55.765 56.287 0.057 0.000 0.795 101 K CB 1.427 33.957 32.500 0.049 0.000 1.159 101 K HN 0.662 nan 8.250 nan 0.000 0.424 102 I N 4.724 125.286 120.570 -0.013 0.000 2.418 102 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 102 I C -0.499 175.590 176.117 -0.047 0.000 1.008 102 I CA -0.586 60.677 61.300 -0.061 0.000 1.104 102 I CB 1.883 39.761 38.000 -0.203 0.000 1.264 102 I HN 0.484 nan 8.210 nan 0.000 0.438 103 M N 5.337 124.924 119.600 -0.022 0.000 2.311 103 M HA 0.316 4.796 4.480 -0.000 0.000 0.325 103 M C -0.333 175.974 176.300 0.012 0.000 1.061 103 M CA -0.552 54.732 55.300 -0.025 0.000 0.957 103 M CB 2.149 34.721 32.600 -0.046 0.000 1.646 103 M HN 0.492 nan 8.290 nan 0.000 0.434 104 E N 5.171 125.376 120.200 0.008 0.000 2.223 104 E HA 0.259 4.609 4.350 -0.000 0.000 0.282 104 E C -0.476 176.170 176.600 0.077 0.000 1.046 104 E CA -0.160 56.273 56.400 0.055 0.000 0.857 104 E CB 0.627 30.353 29.700 0.043 0.000 1.055 104 E HN 0.551 nan 8.360 nan 0.000 0.409 105 R N 1.186 121.779 120.500 0.154 0.000 3.824 105 R HA -0.192 4.147 4.340 -0.000 0.000 0.502 105 R C -0.866 175.534 176.300 0.168 0.000 0.241 105 R CA 1.101 57.331 56.100 0.218 0.000 1.568 105 R CB -1.655 28.781 30.300 0.226 0.000 1.045 105 R HN 0.909 nan 8.270 nan 0.000 0.545 106 S N -1.770 114.043 115.700 0.189 0.000 2.636 106 S HA 0.375 4.845 4.470 -0.000 0.000 0.266 106 S C 0.603 175.236 174.600 0.054 0.000 1.147 106 S CA -0.349 57.953 58.200 0.171 0.000 0.815 106 S CB 1.151 64.605 63.200 0.422 0.000 1.119 106 S HN 0.731 nan 8.310 nan 0.000 0.470 107 I N 0.514 121.088 120.570 0.007 0.000 2.315 107 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 107 I C 1.633 177.416 176.117 -0.556 0.000 1.125 107 I CA 1.674 62.796 61.300 -0.297 0.000 1.392 107 I CB -0.253 37.500 38.000 -0.411 0.000 1.065 107 I HN 0.683 nan 8.210 nan 0.000 0.424 108 F N 0.628 120.410 119.950 -0.281 0.000 2.084 108 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 108 F C 2.836 178.115 175.800 -0.869 0.000 1.111 108 F CA 1.380 58.963 58.000 -0.695 0.000 1.224 108 F CB -1.082 37.699 39.000 -0.366 0.000 0.991 108 F HN 0.099 nan 8.300 nan 0.000 0.471 109 S N 0.740 116.277 115.700 -0.273 0.000 2.383 109 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 109 S C 2.211 176.823 174.600 0.021 0.000 1.030 109 S CA 0.810 58.916 58.200 -0.158 0.000 1.002 109 S CB -1.093 62.306 63.200 0.331 0.000 0.829 109 S HN 0.343 nan 8.310 nan 0.000 0.467 110 A N 2.541 125.356 122.820 -0.008 0.000 1.883 110 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 110 A C 2.299 179.824 177.584 -0.099 0.000 1.186 110 A CA 1.700 53.746 52.037 0.016 0.000 0.624 110 A CB -0.682 18.259 19.000 -0.097 0.000 0.822 110 A HN 0.536 nan 8.150 nan 0.000 0.444 111 R N -1.758 118.456 120.500 -0.477 0.000 2.055 111 R HA -0.080 4.259 4.340 -0.000 0.000 0.228 111 R C 1.991 178.060 176.300 -0.385 0.000 1.143 111 R CA 1.669 57.336 56.100 -0.721 0.000 0.945 111 R CB -0.433 28.934 30.300 -1.555 0.000 0.841 111 R HN 0.643 nan 8.270 nan 0.000 0.429 112 Y N -0.792 119.243 120.300 -0.442 0.000 2.457 112 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 112 Y C 2.224 177.923 175.900 -0.335 0.000 1.125 112 Y CA 0.154 57.990 58.100 -0.440 0.000 1.254 112 Y CB 0.341 38.327 38.460 -0.789 0.000 1.012 112 Y HN 0.229 nan 8.280 nan 0.000 0.555 113 C N -1.983 117.204 119.300 -0.190 0.000 2.463 113 C HA 0.103 4.563 4.460 -0.000 0.000 0.322 113 C C 2.224 177.088 174.990 -0.210 0.000 1.556 113 C CA -0.326 58.532 59.018 -0.266 0.000 2.225 113 C CB -1.108 26.325 27.740 -0.512 0.000 1.995 113 C HN 0.340 nan 8.230 nan 0.000 0.678 114 F N 1.742 121.688 119.950 -0.007 0.000 2.084 114 F HA -0.115 4.411 4.527 -0.000 0.000 0.296 114 F C 2.495 178.346 175.800 0.084 0.000 1.111 114 F CA 1.615 59.653 58.000 0.064 0.000 1.224 114 F CB -1.103 37.948 39.000 0.084 0.000 0.991 114 F HN -0.056 nan 8.300 nan 0.000 0.471 115 V N 0.088 120.150 119.914 0.248 0.000 2.287 115 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 115 V C 2.386 178.617 176.094 0.228 0.000 1.053 115 V CA 2.244 64.688 62.300 0.240 0.000 1.027 115 V CB -0.594 31.383 31.823 0.257 0.000 0.646 115 V HN 0.266 nan 8.190 nan 0.000 0.447 116 E N 0.921 121.220 120.200 0.164 0.000 2.070 116 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 116 E C 2.098 178.719 176.600 0.035 0.000 1.004 116 E CA 2.077 58.534 56.400 0.094 0.000 0.805 116 E CB -0.626 29.107 29.700 0.055 0.000 0.744 116 E HN 0.638 nan 8.360 nan 0.000 0.451 117 N N -0.751 117.973 118.700 0.041 0.000 2.120 117 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 117 N C 1.933 177.510 175.510 0.113 0.000 1.024 117 N CA 1.384 54.462 53.050 0.046 0.000 0.852 117 N CB -0.130 38.354 38.487 -0.004 0.000 1.003 117 N HN 0.264 nan 8.380 nan 0.000 0.424 118 M N 0.588 120.287 119.600 0.166 0.000 2.213 118 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 118 M C 2.355 178.721 176.300 0.110 0.000 1.062 118 M CA 1.184 56.592 55.300 0.179 0.000 1.105 118 M CB -0.095 32.634 32.600 0.215 0.000 1.385 118 M HN 0.130 nan 8.290 nan 0.000 0.417 119 R N 0.147 120.683 120.500 0.060 0.000 2.062 119 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 119 R C 2.174 178.439 176.300 -0.059 0.000 1.136 119 R CA 1.587 57.653 56.100 -0.055 0.000 0.948 119 R CB -0.141 29.957 30.300 -0.337 0.000 0.845 119 R HN 0.288 nan 8.270 nan 0.000 0.430 120 R N 0.576 121.048 120.500 -0.046 0.000 2.091 120 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 120 R C 1.716 178.025 176.300 0.016 0.000 1.136 120 R CA 1.993 58.078 56.100 -0.024 0.000 0.959 120 R CB -0.430 29.865 30.300 -0.009 0.000 0.856 120 R HN 0.612 nan 8.270 nan 0.000 0.437 121 N N -0.699 118.033 118.700 0.054 0.000 2.314 121 N HA 0.009 4.749 4.740 -0.000 0.000 0.200 121 N C 0.542 176.088 175.510 0.061 0.000 1.135 121 N CA 0.516 53.609 53.050 0.071 0.000 0.835 121 N CB 0.832 39.391 38.487 0.119 0.000 0.989 121 N HN 0.224 nan 8.380 nan 0.000 0.478 122 G N 0.445 109.271 108.800 0.044 0.000 2.153 122 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 122 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 122 G C 0.815 175.747 174.900 0.053 0.000 0.994 122 G CA 0.581 45.705 45.100 0.039 0.000 0.698 122 G HN 0.434 nan 8.290 nan 0.000 0.521 123 S N -0.698 115.046 115.700 0.074 0.000 2.355 123 S HA 0.144 4.613 4.470 -0.000 0.000 0.222 123 S C 1.206 175.853 174.600 0.079 0.000 1.031 123 S CA 0.652 58.900 58.200 0.080 0.000 0.993 123 S CB 0.053 63.316 63.200 0.105 0.000 0.859 123 S HN 0.482 nan 8.310 nan 0.000 0.453 124 L N 3.086 124.366 121.223 0.095 0.000 2.260 124 L HA 0.255 4.594 4.340 -0.000 0.000 0.289 124 L C 0.338 177.260 176.870 0.087 0.000 1.057 124 L CA -0.527 54.377 54.840 0.106 0.000 0.811 124 L CB 0.706 42.866 42.059 0.168 0.000 1.184 124 L HN 0.244 nan 8.230 nan 0.000 0.429 125 E N 2.307 122.549 120.200 0.070 0.000 2.391 125 E HA -0.042 4.307 4.350 -0.000 0.000 0.255 125 E C 0.232 176.888 176.600 0.094 0.000 1.187 125 E CA -0.436 55.999 56.400 0.059 0.000 0.941 125 E CB 0.822 30.544 29.700 0.037 0.000 1.010 125 E HN 0.450 nan 8.360 nan 0.000 0.458 126 Q N 1.301 121.149 119.800 0.079 0.000 2.045 126 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 126 Q C 2.063 178.149 176.000 0.144 0.000 0.991 126 Q CA 2.438 58.312 55.803 0.117 0.000 0.851 126 Q CB -0.891 27.893 28.738 0.076 0.000 0.911 126 Q HN 0.814 nan 8.270 nan 0.000 0.418 127 G N -0.483 108.367 108.800 0.084 0.000 2.442 127 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 127 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 127 G C 1.337 176.274 174.900 0.062 0.000 1.141 127 G CA 1.065 46.200 45.100 0.060 0.000 0.763 127 G HN 0.344 nan 8.290 nan 0.000 0.554 128 M N -1.119 118.526 119.600 0.076 0.000 2.099 128 M HA 0.050 4.530 4.480 -0.000 0.000 0.262 128 M C 2.320 178.681 176.300 0.101 0.000 1.067 128 M CA 1.219 56.561 55.300 0.070 0.000 1.124 128 M CB -0.355 32.283 32.600 0.063 0.000 1.353 128 M HN 0.324 nan 8.290 nan 0.000 0.410 129 Y N 1.529 121.854 120.300 0.042 0.000 2.097 129 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 129 Y C 2.115 178.056 175.900 0.068 0.000 1.152 129 Y CA 1.825 59.962 58.100 0.062 0.000 1.136 129 Y CB -0.527 37.970 38.460 0.062 0.000 0.975 129 Y HN 0.258 nan 8.280 nan 0.000 0.498 130 N N -0.397 118.305 118.700 0.003 0.000 2.149 130 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 130 N C 1.772 177.219 175.510 -0.105 0.000 1.019 130 N CA 1.998 54.998 53.050 -0.084 0.000 0.857 130 N CB -0.726 37.785 38.487 0.039 0.000 0.997 130 N HN 0.435 nan 8.380 nan 0.000 0.426 131 T N 2.135 116.662 114.554 -0.044 0.000 2.674 131 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 131 T C 2.186 176.902 174.700 0.026 0.000 1.039 131 T CA 0.655 62.754 62.100 -0.001 0.000 1.150 131 T CB -0.286 68.605 68.868 0.039 0.000 0.864 131 T HN 0.139 nan 8.240 nan 0.000 0.427 132 L N 0.801 121.990 121.223 -0.055 0.000 2.042 132 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 132 L C 2.946 179.705 176.870 -0.184 0.000 1.076 132 L CA 1.278 56.026 54.840 -0.154 0.000 0.749 132 L CB -0.521 41.461 42.059 -0.129 0.000 0.893 132 L HN 0.194 nan 8.230 nan 0.000 0.432 133 E N -0.189 119.898 120.200 -0.188 0.000 2.072 133 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 133 E C 2.164 178.766 176.600 0.005 0.000 0.985 133 E CA 0.832 57.188 56.400 -0.074 0.000 0.801 133 E CB -0.055 29.451 29.700 -0.324 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.452 134 E N -0.166 120.003 120.200 -0.053 0.000 2.085 134 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 134 E C 1.910 178.479 176.600 -0.051 0.000 0.994 134 E CA 0.683 57.042 56.400 -0.068 0.000 0.801 134 E CB -0.481 29.131 29.700 -0.146 0.000 0.743 134 E HN 0.379 nan 8.360 nan 0.000 0.453 135 W N 0.224 121.447 121.300 -0.129 0.000 2.354 135 W HA -0.199 4.461 4.660 -0.000 0.000 0.315 135 W C 2.296 178.775 176.519 -0.066 0.000 1.206 135 W CA 1.302 58.568 57.345 -0.131 0.000 1.290 135 W CB -0.846 28.433 29.460 -0.301 0.000 1.152 135 W HN 0.177 nan 8.180 nan 0.000 0.489 136 Y N 0.428 120.850 120.300 0.203 0.000 2.151 136 Y HA -0.333 4.216 4.550 -0.000 0.000 0.284 136 Y C 2.384 178.323 175.900 0.065 0.000 1.166 136 Y CA 1.600 59.740 58.100 0.068 0.000 1.163 136 Y CB -0.511 37.926 38.460 -0.038 0.000 0.974 136 Y HN -0.091 nan 8.280 nan 0.000 0.511 137 K N -0.771 119.759 120.400 0.216 0.000 2.057 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 137 K C 1.917 178.592 176.600 0.124 0.000 1.050 137 K CA 1.594 57.963 56.287 0.137 0.000 0.935 137 K CB -0.469 32.088 32.500 0.095 0.000 0.715 137 K HN 0.257 nan 8.250 nan 0.000 0.439 138 F N 1.796 121.743 119.950 -0.005 0.000 2.186 138 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 138 F C 1.862 177.688 175.800 0.043 0.000 1.090 138 F CA 0.941 58.920 58.000 -0.035 0.000 1.307 138 F CB -0.067 38.827 39.000 -0.175 0.000 1.019 138 F HN -0.134 nan 8.300 nan 0.000 0.489 139 I N 0.938 121.592 120.570 0.141 0.000 2.226 139 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 139 I C 2.402 178.493 176.117 -0.045 0.000 1.100 139 I CA 1.871 63.215 61.300 0.073 0.000 1.374 139 I CB -0.576 37.533 38.000 0.181 0.000 1.057 139 I HN 0.289 nan 8.210 nan 0.000 0.413 140 E N 0.789 120.984 120.200 -0.008 0.000 2.274 140 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 140 E C 1.654 178.221 176.600 -0.055 0.000 0.996 140 E CA 0.972 57.365 56.400 -0.011 0.000 0.840 140 E CB -0.304 29.422 29.700 0.044 0.000 0.772 140 E HN 0.535 nan 8.360 nan 0.000 0.491 141 E N 0.575 120.692 120.200 -0.139 0.000 2.371 141 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 141 E C 1.575 178.036 176.600 -0.230 0.000 1.012 141 E CA 1.079 57.377 56.400 -0.170 0.000 0.860 141 E CB 0.347 29.933 29.700 -0.189 0.000 0.811 141 E HN 0.422 nan 8.360 nan 0.000 0.502 142 S N -0.853 114.660 115.700 -0.311 0.000 2.631 142 S HA 0.210 4.680 4.470 -0.000 0.000 0.246 142 S C 0.464 175.030 174.600 -0.056 0.000 1.068 142 S CA -0.443 57.589 58.200 -0.281 0.000 0.995 142 S CB 0.525 63.338 63.200 -0.645 0.000 0.944 142 S HN -0.044 nan 8.310 nan 0.000 0.529 143 I N 2.346 122.908 120.570 -0.014 0.000 2.474 143 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 143 I C -0.651 175.518 176.117 0.086 0.000 1.005 143 I CA -0.897 60.470 61.300 0.111 0.000 1.113 143 I CB 1.811 39.888 38.000 0.128 0.000 1.289 143 I HN 0.244 nan 8.210 nan 0.000 0.436 144 H N 5.882 124.956 119.070 0.008 0.000 2.723 144 H HA 0.443 4.999 4.556 -0.000 0.000 0.294 144 H C -1.201 174.093 175.328 -0.057 0.000 1.079 144 H CA -0.307 55.722 56.048 -0.032 0.000 1.411 144 H CB 0.818 30.552 29.762 -0.047 0.000 1.439 144 H HN 0.247 nan 8.280 nan 0.000 0.474 145 V N 6.513 126.100 119.914 -0.545 0.000 2.277 145 V HA 0.094 4.214 4.120 -0.000 0.000 0.269 145 V C 0.119 175.865 176.094 -0.582 0.000 1.036 145 V CA -0.808 61.152 62.300 -0.567 0.000 0.821 145 V CB 0.496 31.971 31.823 -0.579 0.000 1.052 145 V HN 0.764 nan 8.190 nan 0.000 0.462 146 Q N 3.735 123.201 119.800 -0.557 0.000 2.271 146 Q HA 0.532 4.872 4.340 -0.000 0.000 0.273 146 Q C -0.186 175.752 176.000 -0.103 0.000 1.051 146 Q CA 0.403 56.039 55.803 -0.278 0.000 0.901 146 Q CB 1.004 29.698 28.738 -0.074 0.000 1.174 146 Q HN 0.903 nan 8.270 nan 0.000 0.385 147 A N 4.764 127.530 122.820 -0.090 0.000 2.547 147 A HA 0.350 4.669 4.320 -0.000 0.000 0.279 147 A C -0.776 176.704 177.584 -0.173 0.000 1.088 147 A CA -0.679 51.315 52.037 -0.073 0.000 0.796 147 A CB 0.951 19.972 19.000 0.036 0.000 1.308 147 A HN 0.865 nan 8.150 nan 0.000 0.415 148 D N 0.869 121.066 120.400 -0.338 0.000 2.423 148 D HA 0.217 4.857 4.640 -0.000 0.000 0.212 148 D C -0.259 175.854 176.300 -0.310 0.000 1.060 148 D CA 0.668 54.385 54.000 -0.472 0.000 0.872 148 D CB 0.988 41.069 40.800 -1.199 0.000 1.012 148 D HN 0.407 nan 8.370 nan 0.000 0.503 149 L N 0.851 121.934 121.223 -0.234 0.000 2.565 149 L HA 0.374 4.714 4.340 -0.000 0.000 0.261 149 L C -1.943 174.902 176.870 -0.042 0.000 0.932 149 L CA -0.453 54.346 54.840 -0.069 0.000 0.878 149 L CB 2.339 44.438 42.059 0.067 0.000 1.333 149 L HN -0.246 nan 8.230 nan 0.000 0.409 150 I N 5.393 125.934 120.570 -0.049 0.000 2.377 150 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 150 I C -0.458 175.648 176.117 -0.018 0.000 0.987 150 I CA -0.427 60.843 61.300 -0.050 0.000 1.185 150 I CB 1.648 39.550 38.000 -0.163 0.000 1.341 150 I HN 0.465 nan 8.210 nan 0.000 0.455 151 I N 6.553 127.132 120.570 0.016 0.000 2.312 151 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 151 I C -0.925 175.218 176.117 0.044 0.000 1.008 151 I CA -0.663 60.649 61.300 0.020 0.000 1.226 151 I CB 0.856 38.867 38.000 0.019 0.000 1.371 151 I HN 0.448 nan 8.210 nan 0.000 0.468 152 Y N 7.933 128.157 120.300 -0.127 0.000 2.404 152 Y HA 0.352 4.902 4.550 -0.000 0.000 0.344 152 Y C -0.335 175.490 175.900 -0.125 0.000 0.970 152 Y CA -1.398 56.627 58.100 -0.125 0.000 1.180 152 Y CB 0.686 39.052 38.460 -0.156 0.000 1.138 152 Y HN 0.366 nan 8.280 nan 0.000 0.510 153 L N 8.167 129.406 121.223 0.026 0.000 2.395 153 L HA 0.271 4.611 4.340 -0.000 0.000 0.268 153 L C 0.764 177.443 176.870 -0.318 0.000 1.223 153 L CA 0.022 54.753 54.840 -0.181 0.000 1.093 153 L CB -0.265 41.717 42.059 -0.128 0.000 1.349 153 L HN 0.507 nan 8.230 nan 0.000 0.427 154 R N 2.233 122.306 120.500 -0.711 0.000 2.442 154 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 154 R C -0.131 175.998 176.300 -0.286 0.000 1.069 154 R CA 0.181 55.804 56.100 -0.795 0.000 1.022 154 R CB 0.820 30.564 30.300 -0.927 0.000 0.976 154 R HN 0.609 nan 8.270 nan 0.000 0.443 155 T N -0.398 114.086 114.554 -0.116 0.000 2.843 155 T HA 0.294 4.644 4.350 -0.000 0.000 0.302 155 T C -0.482 174.156 174.700 -0.104 0.000 1.232 155 T CA -1.025 61.030 62.100 -0.074 0.000 1.009 155 T CB 1.435 70.272 68.868 -0.052 0.000 1.254 155 T HN 0.512 nan 8.240 nan 0.000 0.504 156 S N 0.624 116.237 115.700 -0.145 0.000 2.565 156 S HA 0.395 4.865 4.470 -0.000 0.000 0.274 156 S C -1.879 172.585 174.600 -0.228 0.000 1.309 156 S CA -1.051 56.992 58.200 -0.262 0.000 1.043 156 S CB 0.654 63.766 63.200 -0.147 0.000 0.939 156 S HN 0.526 nan 8.310 nan 0.000 0.504 157 P HA -0.142 nan 4.420 nan 0.000 0.217 157 P C 0.935 178.230 177.300 -0.008 0.000 1.148 157 P CA 1.356 64.382 63.100 -0.124 0.000 0.828 157 P CB 0.028 31.660 31.700 -0.114 0.000 0.783 158 E N -0.890 119.289 120.200 -0.034 0.000 2.072 158 E HA -0.104 4.245 4.350 -0.000 0.000 0.191 158 E C 2.007 178.650 176.600 0.071 0.000 0.985 158 E CA 0.940 57.349 56.400 0.016 0.000 0.801 158 E CB -1.003 28.681 29.700 -0.026 0.000 0.750 158 E HN 0.017 nan 8.360 nan 0.000 0.452 159 V N 1.204 121.132 119.914 0.024 0.000 2.407 159 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 159 V C 2.202 178.325 176.094 0.049 0.000 1.055 159 V CA 1.762 64.080 62.300 0.030 0.000 1.049 159 V CB -0.805 31.016 31.823 -0.003 0.000 0.662 159 V HN 0.356 nan 8.190 nan 0.000 0.455 160 A N -0.616 122.232 122.820 0.048 0.000 1.845 160 A HA -0.284 4.036 4.320 -0.000 0.000 0.215 160 A C 2.165 179.802 177.584 0.089 0.000 1.195 160 A CA 2.113 54.186 52.037 0.059 0.000 0.616 160 A CB -0.960 18.075 19.000 0.059 0.000 0.832 160 A HN 0.605 nan 8.150 nan 0.000 0.443 161 Y N 0.869 121.179 120.300 0.016 0.000 2.102 161 Y HA -0.347 4.203 4.550 -0.000 0.000 0.280 161 Y C 2.414 178.325 175.900 0.019 0.000 1.178 161 Y CA 2.789 60.903 58.100 0.025 0.000 1.146 161 Y CB -0.279 38.193 38.460 0.020 0.000 0.968 161 Y HN 0.508 nan 8.280 nan 0.000 0.504 162 E N 0.406 120.717 120.200 0.186 0.000 2.058 162 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 162 E C 2.369 178.963 176.600 -0.009 0.000 0.997 162 E CA 1.887 58.345 56.400 0.096 0.000 0.801 162 E CB -0.450 29.315 29.700 0.108 0.000 0.746 162 E HN 0.449 nan 8.360 nan 0.000 0.450 163 R N -0.082 120.418 120.500 -0.000 0.000 2.105 163 R HA -0.099 4.240 4.340 -0.000 0.000 0.239 163 R C 2.349 178.624 176.300 -0.042 0.000 1.135 163 R CA 1.824 57.918 56.100 -0.010 0.000 0.967 163 R CB -0.396 29.909 30.300 0.009 0.000 0.861 163 R HN 0.342 nan 8.270 nan 0.000 0.442 164 I N -0.133 120.386 120.570 -0.085 0.000 2.315 164 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 164 I C 2.613 178.640 176.117 -0.150 0.000 1.117 164 I CA 1.113 62.344 61.300 -0.115 0.000 1.404 164 I CB -0.275 37.635 38.000 -0.150 0.000 1.071 164 I HN 0.177 nan 8.210 nan 0.000 0.419 165 R N 0.610 120.984 120.500 -0.210 0.000 2.092 165 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 165 R C 2.173 178.427 176.300 -0.078 0.000 1.119 165 R CA 1.158 57.157 56.100 -0.168 0.000 0.970 165 R CB -0.093 30.104 30.300 -0.173 0.000 0.864 165 R HN 0.492 nan 8.270 nan 0.000 0.440 166 Q N -0.055 119.714 119.800 -0.052 0.000 2.437 166 Q HA -0.066 4.274 4.340 -0.000 0.000 0.210 166 Q C 0.387 176.373 176.000 -0.022 0.000 0.972 166 Q CA 0.826 56.614 55.803 -0.025 0.000 0.903 166 Q CB 0.192 28.924 28.738 -0.011 0.000 0.967 166 Q HN 0.285 nan 8.270 nan 0.000 0.486 176 P HA 0.223 nan 4.420 nan 0.000 0.266 176 P C 0.842 178.316 177.300 0.290 0.000 1.193 176 P CA -0.137 63.092 63.100 0.215 0.000 0.770 176 P CB 0.793 32.576 31.700 0.139 0.000 0.836 177 L N 3.005 124.348 121.223 0.201 0.000 2.141 177 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 177 L C 2.162 179.102 176.870 0.118 0.000 1.094 177 L CA 1.851 56.761 54.840 0.117 0.000 0.763 177 L CB -0.634 41.311 42.059 -0.189 0.000 0.908 177 L HN 0.315 nan 8.230 nan 0.000 0.437 178 K N -1.568 118.901 120.400 0.114 0.000 2.063 178 K HA -0.296 4.024 4.320 -0.000 0.000 0.208 178 K C 2.205 178.916 176.600 0.185 0.000 1.048 178 K CA 1.972 58.331 56.287 0.121 0.000 0.928 178 K CB -0.537 32.027 32.500 0.106 0.000 0.713 178 K HN 0.414 nan 8.250 nan 0.000 0.442 179 Y N 1.182 121.542 120.300 0.100 0.000 2.145 179 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 179 Y C 1.679 177.657 175.900 0.130 0.000 1.145 179 Y CA 1.663 59.836 58.100 0.122 0.000 1.148 179 Y CB -0.225 38.324 38.460 0.149 0.000 0.981 179 Y HN 0.024 nan 8.280 nan 0.000 0.507 180 L N -0.318 121.014 121.223 0.181 0.000 2.131 180 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 180 L C 2.507 179.422 176.870 0.075 0.000 1.092 180 L CA 1.498 56.397 54.840 0.098 0.000 0.759 180 L CB -0.506 41.660 42.059 0.177 0.000 0.903 180 L HN 0.274 nan 8.230 nan 0.000 0.435 181 Q N -0.194 119.658 119.800 0.086 0.000 2.046 181 Q HA -0.229 4.110 4.340 -0.000 0.000 0.200 181 Q C 2.145 178.209 176.000 0.107 0.000 0.975 181 Q CA 1.725 57.585 55.803 0.096 0.000 0.836 181 Q CB 0.033 28.814 28.738 0.072 0.000 0.896 181 Q HN 0.459 nan 8.270 nan 0.000 0.428 182 E N 0.222 120.452 120.200 0.049 0.000 2.058 182 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 182 E C 2.019 178.598 176.600 -0.035 0.000 0.997 182 E CA 1.111 57.517 56.400 0.010 0.000 0.801 182 E CB -0.130 29.568 29.700 -0.003 0.000 0.746 182 E HN 0.298 nan 8.360 nan 0.000 0.450 183 L N 0.135 121.282 121.223 -0.126 0.000 2.012 183 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 183 L C 2.655 179.578 176.870 0.088 0.000 1.073 183 L CA 1.665 56.426 54.840 -0.131 0.000 0.748 183 L CB -0.504 41.390 42.059 -0.275 0.000 0.891 183 L HN 0.283 nan 8.230 nan 0.000 0.431 184 H N 0.011 119.091 119.070 0.017 0.000 2.290 184 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 184 H C 2.181 177.582 175.328 0.122 0.000 1.087 184 H CA 1.897 57.989 56.048 0.072 0.000 1.291 184 H CB 0.128 29.918 29.762 0.047 0.000 1.369 184 H HN 0.125 nan 8.280 nan 0.000 0.492 185 E N 0.440 120.652 120.200 0.020 0.000 2.085 185 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 185 E C 2.585 179.176 176.600 -0.016 0.000 0.994 185 E CA 1.066 57.458 56.400 -0.012 0.000 0.801 185 E CB -0.401 29.339 29.700 0.067 0.000 0.743 185 E HN 0.542 nan 8.360 nan 0.000 0.453 186 L N -0.426 120.797 121.223 0.001 0.000 2.093 186 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 186 L C 2.342 179.213 176.870 0.002 0.000 1.085 186 L CA 1.053 55.885 54.840 -0.014 0.000 0.755 186 L CB -0.293 41.728 42.059 -0.064 0.000 0.904 186 L HN 0.180 nan 8.230 nan 0.000 0.435 187 H N -0.519 118.517 119.070 -0.055 0.000 2.387 187 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 187 H C 2.269 177.463 175.328 -0.223 0.000 1.090 187 H CA 1.381 57.386 56.048 -0.072 0.000 1.332 187 H CB 0.217 29.912 29.762 -0.112 0.000 1.386 187 H HN 0.221 nan 8.280 nan 0.000 0.516 188 E N 0.362 120.500 120.200 -0.103 0.000 2.047 188 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 188 E C 1.680 178.163 176.600 -0.195 0.000 0.987 188 E CA 1.022 57.300 56.400 -0.204 0.000 0.799 188 E CB -0.096 29.452 29.700 -0.253 0.000 0.752 188 E HN 0.551 nan 8.360 nan 0.000 0.449 189 D N 0.116 120.512 120.400 -0.006 0.000 2.133 189 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 189 D C 1.602 177.924 176.300 0.037 0.000 0.997 189 D CA 0.916 54.961 54.000 0.075 0.000 0.840 189 D CB -0.420 40.416 40.800 0.060 0.000 0.947 189 D HN 0.276 nan 8.370 nan 0.000 0.452 190 W N 1.074 122.249 121.300 -0.209 0.000 2.408 190 W HA 0.034 4.694 4.660 -0.000 0.000 0.311 190 W C 1.801 178.173 176.519 -0.245 0.000 1.190 190 W CA 0.915 58.105 57.345 -0.257 0.000 1.321 190 W CB -0.599 28.700 29.460 -0.268 0.000 1.143 190 W HN -0.080 nan 8.180 nan 0.000 0.501 191 L N -0.072 120.861 121.223 -0.483 0.000 2.463 191 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 191 L C 1.898 178.557 176.870 -0.352 0.000 1.088 191 L CA 0.007 54.435 54.840 -0.686 0.000 0.849 191 L CB -0.227 41.214 42.059 -1.029 0.000 1.012 191 L HN -0.040 nan 8.230 nan 0.000 0.468 192 I N -1.229 119.164 120.570 -0.296 0.000 3.196 192 I HA -0.008 4.162 4.170 -0.000 0.000 0.248 192 I C 2.241 178.234 176.117 -0.206 0.000 1.105 192 I CA 0.817 61.956 61.300 -0.270 0.000 1.482 192 I CB -1.182 36.582 38.000 -0.393 0.000 1.400 192 I HN 0.171 nan 8.210 nan 0.000 0.464 193 H N 1.927 120.975 119.070 -0.038 0.000 2.563 193 H HA 0.073 4.629 4.556 -0.000 0.000 0.272 193 H C 0.341 175.644 175.328 -0.041 0.000 1.005 193 H CA 0.127 56.156 56.048 -0.031 0.000 1.171 193 H CB -0.320 29.428 29.762 -0.024 0.000 1.351 193 H HN 0.394 nan 8.280 nan 0.000 0.602 194 Q N 0.098 119.901 119.800 0.006 0.000 2.453 194 Q HA -0.242 4.098 4.340 -0.000 0.000 0.294 194 Q C 0.858 176.854 176.000 -0.007 0.000 1.295 194 Q CA 0.180 55.969 55.803 -0.022 0.000 0.853 194 Q CB -0.656 28.063 28.738 -0.031 0.000 1.193 194 Q HN 0.326 nan 8.270 nan 0.000 0.461 195 R N -0.187 120.317 120.500 0.005 0.000 2.323 195 R HA 0.088 4.428 4.340 -0.000 0.000 0.198 195 R C 0.231 176.476 176.300 -0.091 0.000 0.988 195 R CA 0.711 56.798 56.100 -0.023 0.000 1.041 195 R CB 0.419 30.718 30.300 -0.003 0.000 0.926 195 R HN 0.071 nan 8.270 nan 0.000 0.476 196 R N -1.213 119.213 120.500 -0.124 0.000 2.854 196 R HA 0.273 4.613 4.340 -0.000 0.000 0.271 196 R C -2.044 174.152 176.300 -0.174 0.000 0.994 196 R CA -2.191 53.728 56.100 -0.301 0.000 0.945 196 R CB 0.789 30.635 30.300 -0.757 0.000 1.194 196 R HN -0.165 nan 8.270 nan 0.000 0.476 197 P HA -0.035 nan 4.420 nan 0.000 0.226 197 P C 0.082 177.366 177.300 -0.026 0.000 1.153 197 P CA 0.400 63.464 63.100 -0.060 0.000 0.777 197 P CB 0.370 32.061 31.700 -0.015 0.000 0.794 198 Q N 0.467 120.280 119.800 0.022 0.000 2.586 198 Q HA -0.030 4.310 4.340 -0.000 0.000 0.312 198 Q C 1.094 177.050 176.000 -0.073 0.000 1.165 198 Q CA 0.645 56.446 55.803 -0.002 0.000 1.065 198 Q CB -0.630 28.252 28.738 0.238 0.000 1.054 198 Q HN 0.101 nan 8.270 nan 0.000 0.408 199 S N 0.893 116.539 115.700 -0.090 0.000 2.461 199 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 199 S C 0.956 175.510 174.600 -0.076 0.000 1.005 199 S CA 0.354 58.513 58.200 -0.068 0.000 0.942 199 S CB -0.070 63.104 63.200 -0.043 0.000 0.776 199 S HN 0.872 nan 8.310 nan 0.000 0.514 200 C N 2.595 121.832 119.300 -0.105 0.000 2.639 200 C HA 0.421 4.881 4.460 -0.000 0.000 0.360 200 C C 0.409 175.343 174.990 -0.093 0.000 1.351 200 C CA -1.495 57.467 59.018 -0.093 0.000 2.408 200 C CB -0.129 27.542 27.740 -0.115 0.000 2.517 200 C HN 0.186 nan 8.230 nan 0.000 0.696 201 K N 2.028 122.391 120.400 -0.063 0.000 2.368 201 K HA 0.371 4.690 4.320 -0.000 0.000 0.282 201 K C -0.370 176.187 176.600 -0.072 0.000 1.035 201 K CA 0.045 56.302 56.287 -0.051 0.000 0.973 201 K CB 0.943 33.440 32.500 -0.005 0.000 0.957 201 K HN 0.637 nan 8.250 nan 0.000 0.474 202 V N 4.277 124.135 119.914 -0.094 0.000 2.481 202 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 202 V C -0.249 175.818 176.094 -0.045 0.000 1.042 202 V CA -0.977 61.257 62.300 -0.110 0.000 0.928 202 V CB 1.276 32.990 31.823 -0.181 0.000 0.986 202 V HN 0.521 nan 8.190 nan 0.000 0.462 203 L N 6.213 127.426 121.223 -0.017 0.000 2.372 203 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 203 L C -0.568 176.306 176.870 0.007 0.000 0.989 203 L CA -0.076 54.767 54.840 0.006 0.000 0.841 203 L CB 1.751 43.828 42.059 0.030 0.000 1.225 203 L HN 0.437 nan 8.230 nan 0.000 0.414 204 V N 6.242 126.150 119.914 -0.011 0.000 2.432 204 V HA 0.449 4.569 4.120 -0.000 0.000 0.275 204 V C 0.218 176.255 176.094 -0.095 0.000 1.043 204 V CA -0.452 61.813 62.300 -0.059 0.000 0.925 204 V CB 1.106 32.885 31.823 -0.073 0.000 0.985 204 V HN 0.613 nan 8.190 nan 0.000 0.466 205 L N 3.369 124.502 121.223 -0.150 0.000 2.334 205 L HA 0.589 4.928 4.340 -0.000 0.000 0.276 205 L C -0.477 176.292 176.870 -0.169 0.000 1.014 205 L CA -0.673 54.089 54.840 -0.129 0.000 0.815 205 L CB 2.033 44.016 42.059 -0.127 0.000 1.268 205 L HN 0.538 nan 8.230 nan 0.000 0.428 206 D N 1.088 121.422 120.400 -0.110 0.000 2.280 206 D HA 0.438 5.078 4.640 -0.000 0.000 0.243 206 D C 0.359 176.615 176.300 -0.074 0.000 1.129 206 D CA -0.124 53.815 54.000 -0.102 0.000 0.848 206 D CB 2.107 42.867 40.800 -0.066 0.000 1.107 206 D HN 0.591 nan 8.370 nan 0.000 0.471 207 A N 4.128 126.898 122.820 -0.083 0.000 1.901 207 A HA 0.090 4.410 4.320 -0.000 0.000 0.210 207 A C 0.681 178.249 177.584 -0.026 0.000 1.208 207 A CA 0.608 52.616 52.037 -0.048 0.000 0.644 207 A CB -0.401 18.567 19.000 -0.054 0.000 0.863 207 A HN 0.682 nan 8.150 nan 0.000 0.454 208 D N 0.000 120.380 120.400 -0.034 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 208 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683