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 1ckl_1_D DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.215 174.090 0.209 0.000 1.270 1 c CA 0.000 56.334 56.329 0.008 0.000 1.963 1 c CB 0.000 42.215 42.510 -0.492 0.000 2.134 2 E N 0.239 120.645 120.200 0.344 0.000 3.751 2 E HA 0.341 4.691 4.350 0.000 0.000 0.281 2 E C -0.757 176.219 176.600 0.627 0.000 1.086 2 E CA -0.501 56.137 56.400 0.396 0.000 1.579 2 E CB 0.313 30.169 29.700 0.260 0.000 1.666 2 E HN 0.566 nan 8.360 nan 0.000 0.655 3 E N 2.461 122.902 120.200 0.401 0.000 2.344 3 E HA 0.098 4.448 4.350 0.000 0.000 0.270 3 E C -2.172 174.500 176.600 0.119 0.000 1.021 3 E CA -1.274 55.315 56.400 0.314 0.000 0.887 3 E CB 0.211 30.004 29.700 0.155 0.000 0.997 3 E HN 0.133 nan 8.360 nan 0.000 0.429 4 P HA 0.061 nan 4.420 nan 0.000 0.270 4 P C -2.382 174.721 177.300 -0.329 0.000 1.223 4 P CA -1.035 61.565 63.100 -0.833 0.000 0.785 4 P CB -0.153 30.857 31.700 -1.151 0.000 0.923 5 P HA 0.043 nan 4.420 nan 0.000 0.271 5 P C -0.244 176.834 177.300 -0.371 0.000 1.233 5 P CA 0.428 63.330 63.100 -0.329 0.000 0.795 5 P CB -0.012 31.413 31.700 -0.459 0.000 0.936 6 T N -1.604 112.606 114.554 -0.573 0.000 2.863 6 T HA 0.737 5.088 4.350 0.000 0.000 0.285 6 T C -0.727 173.508 174.700 -0.776 0.000 1.009 6 T CA -0.536 61.318 62.100 -0.410 0.000 0.989 6 T CB 0.622 69.375 68.868 -0.193 0.000 1.004 6 T HN 0.065 nan 8.240 nan 0.000 0.455 7 F N 0.033 119.940 119.950 -0.072 0.000 2.611 7 F HA 0.528 5.055 4.527 0.000 0.000 0.324 7 F C 1.633 177.363 175.800 -0.117 0.000 1.061 7 F CA -1.344 56.576 58.000 -0.133 0.000 0.954 7 F CB 1.894 40.750 39.000 -0.240 0.000 1.301 7 F HN 0.709 nan 8.300 nan 0.000 0.482 8 E N 0.592 120.841 120.200 0.082 0.000 2.076 8 E HA -0.062 4.288 4.350 0.000 0.000 0.190 8 E C 1.667 178.167 176.600 -0.167 0.000 0.979 8 E CA 1.260 57.657 56.400 -0.007 0.000 0.807 8 E CB 0.130 29.845 29.700 0.025 0.000 0.761 8 E HN 0.710 nan 8.360 nan 0.000 0.454 9 A N 0.036 122.671 122.820 -0.309 0.000 2.115 9 A HA 0.214 4.534 4.320 0.000 0.000 0.211 9 A C 1.010 178.310 177.584 -0.474 0.000 1.169 9 A CA 0.004 51.558 52.037 -0.804 0.000 0.787 9 A CB 0.191 18.722 19.000 -0.782 0.000 0.858 9 A HN 0.140 nan 8.150 nan 0.000 0.474 10 M N 0.285 119.774 119.600 -0.186 0.000 2.404 10 M HA 0.395 4.875 4.480 0.000 0.000 0.338 10 M C -0.979 175.423 176.300 0.170 0.000 1.150 10 M CA 0.001 55.279 55.300 -0.038 0.000 1.016 10 M CB 2.085 34.561 32.600 -0.206 0.000 1.672 10 M HN 0.172 nan 8.290 nan 0.000 0.448 11 E N 1.949 122.278 120.200 0.215 0.000 2.210 11 E HA 0.383 4.733 4.350 0.000 0.000 0.266 11 E C -1.433 175.273 176.600 0.177 0.000 0.883 11 E CA -0.958 55.553 56.400 0.184 0.000 0.761 11 E CB 2.509 32.252 29.700 0.072 0.000 1.156 11 E HN 0.473 nan 8.360 nan 0.000 0.412 12 L N 3.590 124.802 121.223 -0.019 0.000 2.483 12 L HA 0.195 4.536 4.340 0.000 0.000 0.276 12 L C -0.764 175.971 176.870 -0.226 0.000 1.213 12 L CA 0.507 55.066 54.840 -0.469 0.000 0.843 12 L CB 0.360 42.115 42.059 -0.507 0.000 1.107 12 L HN 0.486 nan 8.230 nan 0.000 0.487 13 I N 4.319 124.744 120.570 -0.241 0.000 2.385 13 I HA 0.580 4.750 4.170 0.000 0.000 0.294 13 I C 0.822 176.874 176.117 -0.108 0.000 0.988 13 I CA 0.019 61.246 61.300 -0.121 0.000 1.265 13 I CB 0.852 38.798 38.000 -0.091 0.000 1.388 13 I HN 0.923 nan 8.210 nan 0.000 0.480 14 G N 5.036 113.799 108.800 -0.061 0.000 2.787 14 G HA2 -0.178 3.782 3.960 0.000 0.000 0.685 14 G HA3 -0.178 3.782 3.960 0.000 0.000 0.685 14 G C -0.767 174.113 174.900 -0.033 0.000 1.437 14 G CA -0.878 44.200 45.100 -0.036 0.000 0.872 14 G HN 0.634 nan 8.290 nan 0.000 0.566 15 K N 1.183 121.577 120.400 -0.010 0.000 2.218 15 K HA 0.435 4.755 4.320 0.000 0.000 0.276 15 K C -2.178 174.435 176.600 0.022 0.000 1.022 15 K CA -1.273 55.012 56.287 -0.004 0.000 0.946 15 K CB 0.715 33.214 32.500 -0.002 0.000 1.000 15 K HN 0.315 nan 8.250 nan 0.000 0.468 16 P HA -0.016 nan 4.420 nan 0.000 0.264 16 P C -0.777 176.551 177.300 0.047 0.000 1.183 16 P CA 0.305 63.455 63.100 0.083 0.000 0.763 16 P CB 0.477 32.208 31.700 0.052 0.000 0.807 17 K N 4.482 124.883 120.400 0.001 0.000 2.139 17 K HA 0.288 4.608 4.320 0.000 0.000 0.243 17 K C -1.555 174.944 176.600 -0.168 0.000 0.983 17 K CA -1.622 54.521 56.287 -0.240 0.000 0.890 17 K CB 0.891 32.977 32.500 -0.690 0.000 1.090 17 K HN 0.290 nan 8.250 nan 0.000 0.445 18 P HA -0.107 nan 4.420 nan 0.000 0.220 18 P C -0.477 176.866 177.300 0.072 0.000 1.154 18 P CA 1.154 64.261 63.100 0.011 0.000 0.830 18 P CB 0.344 32.056 31.700 0.020 0.000 0.803 19 Y N -0.451 119.748 120.300 -0.168 0.000 2.442 19 Y HA 0.554 5.104 4.550 0.000 0.000 0.344 19 Y C -1.503 174.254 175.900 -0.239 0.000 0.976 19 Y CA -1.540 56.499 58.100 -0.102 0.000 1.040 19 Y CB 1.279 39.695 38.460 -0.073 0.000 1.228 19 Y HN -0.276 nan 8.280 nan 0.000 0.451 20 Y N 3.808 123.689 120.300 -0.698 0.000 2.376 20 Y HA 0.368 4.919 4.550 0.000 0.000 0.340 20 Y C 0.014 175.416 175.900 -0.831 0.000 0.965 20 Y CA -1.075 56.727 58.100 -0.497 0.000 1.078 20 Y CB 1.464 39.899 38.460 -0.041 0.000 1.193 20 Y HN 0.539 nan 8.280 nan 0.000 0.452 21 E N 2.471 122.474 120.200 -0.327 0.000 2.409 21 E HA 0.143 4.493 4.350 0.000 0.000 0.257 21 E C -0.087 176.428 176.600 -0.142 0.000 1.150 21 E CA -0.099 56.215 56.400 -0.143 0.000 0.942 21 E CB 1.006 30.717 29.700 0.018 0.000 0.979 21 E HN 0.575 nan 8.360 nan 0.000 0.447 22 I N 0.735 121.215 120.570 -0.150 0.000 2.556 22 I HA 0.056 4.226 4.170 0.000 0.000 0.284 22 I C 1.387 177.421 176.117 -0.139 0.000 1.114 22 I CA 1.024 62.164 61.300 -0.267 0.000 1.418 22 I CB 0.302 38.107 38.000 -0.325 0.000 1.394 22 I HN 0.776 nan 8.210 nan 0.000 0.552 23 G N 4.344 113.063 108.800 -0.135 0.000 2.175 23 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 23 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 23 G C 0.171 175.067 174.900 -0.008 0.000 0.982 23 G CA -0.487 44.580 45.100 -0.056 0.000 0.641 23 G HN 0.628 nan 8.290 nan 0.000 0.527 24 E N 0.456 120.649 120.200 -0.012 0.000 2.338 24 E HA 0.391 4.741 4.350 0.000 0.000 0.272 24 E C 0.351 177.042 176.600 0.152 0.000 1.029 24 E CA -0.427 56.023 56.400 0.084 0.000 0.872 24 E CB 0.881 30.677 29.700 0.160 0.000 1.015 24 E HN 0.340 nan 8.360 nan 0.000 0.417 25 R N 2.600 123.197 120.500 0.161 0.000 2.437 25 R HA 0.335 4.675 4.340 0.000 0.000 0.310 25 R C -0.907 175.460 176.300 0.112 0.000 0.955 25 R CA -0.570 55.641 56.100 0.185 0.000 0.851 25 R CB 1.172 31.555 30.300 0.137 0.000 1.161 25 R HN 0.359 nan 8.270 nan 0.000 0.446 26 V N 0.343 120.290 119.914 0.055 0.000 2.581 26 V HA 0.604 4.724 4.120 0.000 0.000 0.303 26 V C -0.892 175.168 176.094 -0.056 0.000 1.041 26 V CA -0.800 61.408 62.300 -0.152 0.000 0.907 26 V CB 1.921 33.419 31.823 -0.542 0.000 0.994 26 V HN 0.703 nan 8.190 nan 0.000 0.442 27 D N 2.389 122.721 120.400 -0.114 0.000 2.481 27 D HA 0.684 5.324 4.640 0.000 0.000 0.244 27 D C -1.152 175.082 176.300 -0.111 0.000 1.057 27 D CA 0.009 54.005 54.000 -0.006 0.000 0.848 27 D CB 1.849 42.637 40.800 -0.019 0.000 1.388 27 D HN 0.651 nan 8.370 nan 0.000 0.475 28 Y N 0.319 120.587 120.300 -0.054 0.000 2.631 28 Y HA 0.516 5.066 4.550 0.000 0.000 0.328 28 Y C 0.468 176.325 175.900 -0.071 0.000 1.118 28 Y CA -0.865 57.199 58.100 -0.060 0.000 1.206 28 Y CB 1.486 39.906 38.460 -0.066 0.000 1.337 28 Y HN 0.203 nan 8.280 nan 0.000 0.515 29 K N -0.609 119.871 120.400 0.134 0.000 2.480 29 K HA 0.752 5.072 4.320 0.000 0.000 0.258 29 K C -1.749 174.880 176.600 0.049 0.000 0.990 29 K CA -0.780 55.534 56.287 0.046 0.000 0.857 29 K CB 1.468 33.978 32.500 0.016 0.000 1.384 29 K HN 0.569 nan 8.250 nan 0.000 0.446 30 c N 1.980 120.610 118.600 0.050 0.000 2.435 30 c HA 0.302 4.872 4.570 0.000 0.000 0.375 30 c C 0.189 174.317 174.090 0.064 0.000 1.281 30 c CA -0.643 55.715 56.329 0.049 0.000 1.963 30 c CB -0.281 42.320 42.510 0.152 0.000 2.490 30 c HN 0.689 nan 8.230 nan 0.000 0.557 31 K N 2.438 122.849 120.400 0.018 0.000 2.414 31 K HA 0.006 4.326 4.320 0.000 0.000 0.272 31 K C 1.185 177.937 176.600 0.252 0.000 0.993 31 K CA 0.113 56.466 56.287 0.111 0.000 0.964 31 K CB 0.480 33.015 32.500 0.059 0.000 0.925 31 K HN 0.732 nan 8.250 nan 0.000 0.487 32 K N 0.929 121.420 120.400 0.151 0.000 2.465 32 K HA -0.325 3.995 4.320 0.000 0.000 0.211 32 K C 0.838 177.471 176.600 0.056 0.000 0.729 32 K CA 2.295 58.642 56.287 0.100 0.000 1.125 32 K CB -0.703 31.861 32.500 0.106 0.000 1.061 32 K HN 0.915 nan 8.250 nan 0.000 0.630 33 G N -0.622 108.226 108.800 0.080 0.000 4.637 33 G HA2 0.340 4.301 3.960 0.000 0.000 0.294 33 G HA3 0.340 4.301 3.960 0.000 0.000 0.294 33 G C -1.167 173.677 174.900 -0.094 0.000 1.215 33 G CA -0.441 44.621 45.100 -0.063 0.000 0.943 33 G HN 0.200 nan 8.290 nan 0.000 0.572 34 Y N -0.219 120.069 120.300 -0.021 0.000 2.387 34 Y HA 0.659 5.209 4.550 -0.000 0.000 0.330 34 Y C -0.155 175.784 175.900 0.065 0.000 1.133 34 Y CA -1.094 57.071 58.100 0.109 0.000 1.152 34 Y CB 1.410 39.925 38.460 0.092 0.000 1.215 34 Y HN 0.084 nan 8.280 nan 0.000 0.466 35 F N 1.643 121.745 119.950 0.255 0.000 2.421 35 F HA 0.253 4.780 4.527 0.000 0.000 0.337 35 F C -0.388 175.550 175.800 0.229 0.000 1.105 35 F CA -1.281 56.839 58.000 0.200 0.000 1.049 35 F CB 0.602 39.671 39.000 0.115 0.000 1.139 35 F HN 0.353 nan 8.300 nan 0.000 0.479 36 Y N 4.636 125.101 120.300 0.274 0.000 2.402 36 Y HA 0.501 5.051 4.550 0.000 0.000 0.333 36 Y C -0.751 175.257 175.900 0.179 0.000 1.076 36 Y CA -0.736 57.482 58.100 0.196 0.000 1.299 36 Y CB 0.340 38.870 38.460 0.117 0.000 1.197 36 Y HN 0.518 nan 8.280 nan 0.000 0.517 37 I N 9.865 130.006 120.570 -0.715 0.000 2.447 37 I HA 0.357 4.527 4.170 0.000 0.000 0.287 37 I C -2.218 173.417 176.117 -0.803 0.000 1.023 37 I CA -2.763 58.175 61.300 -0.603 0.000 1.083 37 I CB 1.959 39.724 38.000 -0.392 0.000 1.245 37 I HN 0.582 nan 8.210 nan 0.000 0.434 38 P HA 0.059 nan 4.420 nan 0.000 0.270 38 P C -2.402 174.812 177.300 -0.143 0.000 1.221 38 P CA -0.518 62.438 63.100 -0.241 0.000 0.788 38 P CB -0.006 31.656 31.700 -0.063 0.000 0.904 39 P HA 0.143 nan 4.420 nan 0.000 0.279 39 P C 0.730 178.103 177.300 0.122 0.000 1.237 39 P CA 0.104 63.238 63.100 0.056 0.000 0.888 39 P CB 0.592 32.315 31.700 0.038 0.000 1.324 40 L N 0.593 121.861 121.223 0.074 0.000 2.587 40 L HA -0.037 4.303 4.340 0.000 0.000 0.315 40 L C 0.880 177.851 176.870 0.168 0.000 1.288 40 L CA 0.537 55.428 54.840 0.085 0.000 0.849 40 L CB -0.177 41.903 42.059 0.035 0.000 1.080 40 L HN 0.086 nan 8.230 nan 0.000 0.541 41 A N 1.590 124.462 122.820 0.087 0.000 2.303 41 A HA 0.586 4.906 4.320 0.000 0.000 0.317 41 A C 0.256 177.835 177.584 -0.009 0.000 1.149 41 A CA -0.095 51.998 52.037 0.094 0.000 0.822 41 A CB 0.857 19.869 19.000 0.019 0.000 1.131 41 A HN 0.773 nan 8.150 nan 0.000 0.493 42 T N -0.172 114.410 114.554 0.047 0.000 3.741 42 T HA 0.512 4.862 4.350 0.000 0.000 0.242 42 T C -0.432 174.348 174.700 0.133 0.000 1.042 42 T CA -0.199 61.871 62.100 -0.051 0.000 1.278 42 T CB -0.794 68.061 68.868 -0.022 0.000 0.994 42 T HN 1.156 nan 8.240 nan 0.000 0.594 43 H N -1.565 117.518 119.070 0.021 0.000 3.003 43 H HA 0.736 5.292 4.556 0.000 0.000 0.327 43 H C -2.162 173.219 175.328 0.088 0.000 1.353 43 H CA -0.618 55.493 56.048 0.104 0.000 1.142 43 H CB 1.648 31.440 29.762 0.050 0.000 1.864 43 H HN 0.210 nan 8.280 nan 0.000 0.529 44 T N 1.127 115.715 114.554 0.058 0.000 2.821 44 T HA 0.595 4.945 4.350 0.000 0.000 0.306 44 T C -1.298 173.597 174.700 0.325 0.000 1.313 44 T CA -0.529 61.620 62.100 0.082 0.000 1.012 44 T CB 1.790 70.750 68.868 0.153 0.000 1.298 44 T HN 0.509 nan 8.240 nan 0.000 0.502 45 I N 1.361 122.123 120.570 0.319 0.000 2.646 45 I HA 0.489 4.659 4.170 0.000 0.000 0.299 45 I C 0.012 176.178 176.117 0.080 0.000 1.036 45 I CA -0.729 60.724 61.300 0.255 0.000 1.074 45 I CB 1.808 39.891 38.000 0.138 0.000 1.258 45 I HN 0.745 nan 8.210 nan 0.000 0.430 46 c N 6.610 125.061 118.600 -0.249 0.000 2.442 46 c HA 0.294 4.864 4.570 0.000 0.000 0.362 46 c C 0.174 174.047 174.090 -0.363 0.000 1.242 46 c CA -0.562 55.364 56.329 -0.672 0.000 1.741 46 c CB -1.528 40.471 42.510 -0.852 0.000 2.378 46 c HN 0.785 nan 8.230 nan 0.000 0.549 47 D N 5.701 125.920 120.400 -0.301 0.000 2.466 47 D HA 0.132 4.772 4.640 0.000 0.000 0.262 47 D C 1.340 177.497 176.300 -0.238 0.000 1.177 47 D CA -0.757 53.122 54.000 -0.201 0.000 1.035 47 D CB 0.380 41.113 40.800 -0.111 0.000 1.105 47 D HN 0.667 nan 8.370 nan 0.000 0.551 48 R N 0.029 120.431 120.500 -0.162 0.000 2.316 48 R HA -0.220 4.120 4.340 0.000 0.000 0.232 48 R C 0.409 176.636 176.300 -0.121 0.000 1.137 48 R CA 1.239 57.251 56.100 -0.146 0.000 1.012 48 R CB -0.905 29.347 30.300 -0.080 0.000 0.859 48 R HN 0.417 nan 8.270 nan 0.000 0.474 49 N N -0.054 118.585 118.700 -0.102 0.000 2.203 49 N HA -0.055 4.685 4.740 0.000 0.000 0.207 49 N C -0.554 174.972 175.510 0.027 0.000 1.130 49 N CA -0.156 52.877 53.050 -0.029 0.000 0.861 49 N CB 0.001 38.477 38.487 -0.019 0.000 1.005 49 N HN 0.249 nan 8.380 nan 0.000 0.507 50 H N -0.671 118.333 119.070 -0.109 0.000 2.839 50 H HA -0.151 4.405 4.556 0.000 0.000 0.298 50 H C -0.536 174.667 175.328 -0.209 0.000 1.224 50 H CA 1.416 57.371 56.048 -0.155 0.000 1.144 50 H CB -1.883 27.843 29.762 -0.060 0.000 1.372 50 H HN 0.512 nan 8.280 nan 0.000 0.408 51 T N -3.696 110.769 114.554 -0.148 0.000 2.930 51 T HA 0.536 4.886 4.350 0.000 0.000 0.290 51 T C 0.238 174.772 174.700 -0.276 0.000 1.052 51 T CA -0.943 61.076 62.100 -0.135 0.000 1.017 51 T CB 2.126 70.991 68.868 -0.006 0.000 1.137 51 T HN 0.233 nan 8.240 nan 0.000 0.511 52 W N 0.520 121.831 121.300 0.019 0.000 2.375 52 W HA 0.604 5.264 4.660 0.000 0.000 0.336 52 W C 0.048 176.566 176.519 -0.003 0.000 1.160 52 W CA -1.167 56.179 57.345 0.000 0.000 1.266 52 W CB 0.754 30.219 29.460 0.008 0.000 1.195 52 W HN 0.543 nan 8.180 nan 0.000 0.599 53 L N 4.163 125.523 121.223 0.229 0.000 2.439 53 L HA 0.202 4.542 4.340 0.000 0.000 0.269 53 L C -1.760 175.176 176.870 0.109 0.000 1.179 53 L CA -1.767 53.139 54.840 0.110 0.000 0.828 53 L CB -0.080 42.016 42.059 0.060 0.000 1.106 53 L HN 0.048 nan 8.230 nan 0.000 0.467 54 P HA 0.108 nan 4.420 nan 0.000 0.267 54 P C -0.887 176.407 177.300 -0.010 0.000 1.200 54 P CA 0.052 63.178 63.100 0.044 0.000 0.772 54 P CB 0.968 32.681 31.700 0.021 0.000 0.855 55 V N 1.083 120.981 119.914 -0.027 0.000 3.204 55 V HA 0.633 4.753 4.120 0.000 0.000 0.298 55 V C -1.368 174.570 176.094 -0.260 0.000 1.328 55 V CA -0.390 61.811 62.300 -0.164 0.000 1.035 55 V CB 2.443 34.130 31.823 -0.226 0.000 1.095 55 V HN 0.733 nan 8.190 nan 0.000 0.442 56 S N 1.789 117.234 115.700 -0.425 0.000 2.568 56 S HA 0.516 4.986 4.470 0.000 0.000 0.293 56 S C 0.076 174.226 174.600 -0.750 0.000 1.089 56 S CA -0.030 57.868 58.200 -0.502 0.000 0.945 56 S CB 1.771 64.817 63.200 -0.256 0.000 1.077 56 S HN 0.975 nan 8.310 nan 0.000 0.485 57 D N -0.128 119.825 120.400 -0.745 0.000 2.349 57 D HA -0.049 4.591 4.640 0.000 0.000 0.224 57 D C -0.123 175.975 176.300 -0.336 0.000 1.029 57 D CA 0.122 53.760 54.000 -0.603 0.000 0.879 57 D CB -0.319 40.248 40.800 -0.388 0.000 0.906 57 D HN 0.469 nan 8.370 nan 0.000 0.528 58 D N 1.191 121.413 120.400 -0.298 0.000 2.384 58 D HA -0.031 4.609 4.640 0.000 0.000 0.222 58 D C 1.669 177.832 176.300 -0.228 0.000 0.976 58 D CA 0.608 54.449 54.000 -0.266 0.000 0.915 58 D CB -0.012 40.651 40.800 -0.229 0.000 0.896 58 D HN 0.414 nan 8.370 nan 0.000 0.523 59 A N -0.462 122.301 122.820 -0.096 0.000 2.275 59 A HA 0.114 4.434 4.320 0.000 0.000 0.212 59 A C 0.713 178.372 177.584 0.125 0.000 1.201 59 A CA -0.226 51.830 52.037 0.032 0.000 0.843 59 A CB 0.095 19.172 19.000 0.128 0.000 0.873 59 A HN 0.204 nan 8.150 nan 0.000 0.492 60 c N 0.253 118.882 118.600 0.049 0.000 2.255 60 c HA 0.640 5.211 4.570 0.000 0.000 0.326 60 c C -0.548 173.646 174.090 0.173 0.000 1.258 60 c CA -0.691 55.743 56.329 0.176 0.000 1.676 60 c CB -1.507 41.024 42.510 0.035 0.000 2.314 60 c HN 0.509 nan 8.230 nan 0.000 0.509 61 Y N 2.605 123.042 120.300 0.229 0.000 2.446 61 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 61 Y C 0.983 176.995 175.900 0.187 0.000 1.055 61 Y CA -0.623 57.580 58.100 0.171 0.000 1.101 61 Y CB 1.199 39.699 38.460 0.066 0.000 1.221 61 Y HN 0.636 nan 8.280 nan 0.000 0.460 62 R N 0.215 120.799 120.500 0.141 0.000 2.740 62 R HA 0.593 4.933 4.340 0.000 0.000 0.223 62 R C -1.009 175.353 176.300 0.105 0.000 1.362 62 R CA -1.098 54.962 56.100 -0.067 0.000 1.069 62 R CB 0.336 30.163 30.300 -0.788 0.000 1.739 62 R HN 0.441 nan 8.270 nan 0.000 0.533 63 E N 1.186 121.535 120.200 0.249 0.000 2.301 63 E HA 0.160 4.510 4.350 0.000 0.000 0.275 63 E C -0.722 175.980 176.600 0.170 0.000 1.030 63 E CA -0.264 56.260 56.400 0.206 0.000 0.852 63 E CB 1.375 31.205 29.700 0.216 0.000 1.060 63 E HN 0.568 nan 8.360 nan 0.000 0.401 64 T N -0.635 113.968 114.554 0.082 0.000 2.799 64 T HA 0.432 4.782 4.350 0.000 0.000 0.286 64 T C 0.115 174.862 174.700 0.079 0.000 0.973 64 T CA -0.977 61.183 62.100 0.100 0.000 1.035 64 T CB 0.274 69.206 68.868 0.106 0.000 0.932 64 T HN 0.406 nan 8.240 nan 0.000 0.469 65 c N 4.718 123.343 118.600 0.040 0.000 2.534 65 c HA 0.482 5.053 4.570 0.000 0.000 0.385 65 c C -1.815 172.528 174.090 0.422 0.000 1.264 65 c CA -1.202 55.114 56.329 -0.021 0.000 2.342 65 c CB -0.131 41.863 42.510 -0.861 0.000 2.564 65 c HN 0.704 nan 8.230 nan 0.000 0.603 66 P HA -0.037 nan 4.420 nan 0.000 0.267 66 P C -0.519 177.194 177.300 0.687 0.000 1.201 66 P CA -0.006 63.385 63.100 0.485 0.000 0.775 66 P CB 0.200 32.117 31.700 0.362 0.000 0.854 67 Y N 2.725 123.189 120.300 0.274 0.000 2.683 67 Y HA 0.136 4.686 4.550 0.000 0.000 0.340 67 Y C 0.105 176.171 175.900 0.277 0.000 1.245 67 Y CA 0.064 58.292 58.100 0.214 0.000 1.485 67 Y CB -0.053 38.392 38.460 -0.025 0.000 1.328 67 Y HN 0.183 nan 8.280 nan 0.000 0.603 68 I N 7.260 127.569 120.570 -0.435 0.000 2.495 68 I HA 0.229 4.399 4.170 0.000 0.000 0.277 68 I C -0.272 175.377 176.117 -0.780 0.000 1.045 68 I CA -1.007 59.994 61.300 -0.498 0.000 1.135 68 I CB 0.911 38.685 38.000 -0.377 0.000 1.241 68 I HN 0.518 nan 8.210 nan 0.000 0.469 69 R N 3.696 123.744 120.500 -0.752 0.000 2.587 69 R HA -0.081 4.259 4.340 0.000 0.000 0.268 69 R C -0.313 175.877 176.300 -0.184 0.000 0.978 69 R CA 0.419 56.258 56.100 -0.434 0.000 1.097 69 R CB 0.105 30.310 30.300 -0.158 0.000 0.917 69 R HN 0.374 nan 8.270 nan 0.000 0.414 70 D N 5.387 125.758 120.400 -0.049 0.000 2.487 70 D HA 0.063 4.704 4.640 0.000 0.000 0.243 70 D C -1.945 174.362 176.300 0.011 0.000 1.154 70 D CA -0.867 53.140 54.000 0.011 0.000 0.876 70 D CB 0.503 41.329 40.800 0.044 0.000 1.161 70 D HN 0.402 nan 8.370 nan 0.000 0.478 71 P HA -0.020 nan 4.420 nan 0.000 0.272 71 P C -0.035 177.270 177.300 0.008 0.000 1.243 71 P CA -0.098 63.006 63.100 0.007 0.000 0.803 71 P CB 0.471 32.174 31.700 0.004 0.000 0.974 72 L N 1.173 122.403 121.223 0.012 0.000 2.376 72 L HA 0.200 4.540 4.340 0.000 0.000 0.250 72 L C 0.220 177.134 176.870 0.073 0.000 1.335 72 L CA 0.423 55.287 54.840 0.040 0.000 1.214 72 L CB -1.718 40.365 42.059 0.041 0.000 1.395 72 L HN 0.473 nan 8.230 nan 0.000 0.424 73 N N 1.581 120.301 118.700 0.033 0.000 2.844 73 N HA 0.033 4.773 4.740 0.000 0.000 0.269 73 N C -0.383 175.040 175.510 -0.147 0.000 1.174 73 N CA 0.436 53.481 53.050 -0.008 0.000 0.653 73 N CB -0.650 37.903 38.487 0.109 0.000 0.991 73 N HN 0.819 nan 8.380 nan 0.000 0.559 74 G N 1.278 110.022 108.800 -0.093 0.000 2.350 74 G HA2 0.226 4.187 3.960 0.000 0.000 0.274 74 G HA3 0.226 4.187 3.960 0.000 0.000 0.274 74 G C -1.039 173.857 174.900 -0.006 0.000 1.621 74 G CA -0.388 44.654 45.100 -0.096 0.000 0.935 74 G HN 0.536 nan 8.290 nan 0.000 0.694 75 Q N 1.143 120.946 119.800 0.005 0.000 2.312 75 Q HA 0.744 5.084 4.340 0.000 0.000 0.236 75 Q C 0.333 176.360 176.000 0.044 0.000 0.965 75 Q CA 0.300 56.115 55.803 0.021 0.000 0.894 75 Q CB 1.451 30.184 28.738 -0.009 0.000 1.225 75 Q HN 1.708 nan 8.270 nan 0.000 0.478 76 A N 3.604 126.416 122.820 -0.014 0.000 2.341 76 A HA 0.468 4.788 4.320 0.000 0.000 0.326 76 A C -0.983 176.408 177.584 -0.322 0.000 1.402 76 A CA -0.614 51.265 52.037 -0.263 0.000 0.957 76 A CB 0.333 19.199 19.000 -0.223 0.000 1.151 76 A HN 0.678 nan 8.150 nan 0.000 0.533 77 V N 4.320 123.990 119.914 -0.406 0.000 2.350 77 V HA 0.543 4.663 4.120 0.000 0.000 0.276 77 V C -2.460 173.408 176.094 -0.378 0.000 1.028 77 V CA -2.327 59.781 62.300 -0.321 0.000 0.860 77 V CB 1.425 33.084 31.823 -0.272 0.000 0.990 77 V HN 0.663 nan 8.190 nan 0.000 0.453 78 P HA 0.246 nan 4.420 nan 0.000 0.268 78 P C 0.130 177.337 177.300 -0.154 0.000 1.485 78 P CA 0.194 63.183 63.100 -0.184 0.000 1.102 78 P CB 0.540 32.207 31.700 -0.054 0.000 1.501 79 A N 4.218 126.925 122.820 -0.189 0.000 2.448 79 A HA 0.104 4.424 4.320 0.000 0.000 0.239 79 A C 1.023 178.587 177.584 -0.033 0.000 1.080 79 A CA 0.254 52.236 52.037 -0.092 0.000 0.779 79 A CB -0.884 18.137 19.000 0.036 0.000 1.026 79 A HN 0.645 nan 8.150 nan 0.000 0.499 80 N N -0.968 117.718 118.700 -0.023 0.000 2.828 80 N HA -0.193 4.547 4.740 0.000 0.000 0.248 80 N C 0.782 176.177 175.510 -0.191 0.000 1.044 80 N CA 1.272 54.268 53.050 -0.090 0.000 0.851 80 N CB -1.765 36.689 38.487 -0.054 0.000 1.136 80 N HN 1.974 nan 8.380 nan 0.000 0.572 81 G N 0.071 108.805 108.800 -0.110 0.000 2.473 81 G HA2 -0.292 3.668 3.960 0.000 0.000 0.307 81 G HA3 -0.292 3.668 3.960 0.000 0.000 0.307 81 G C 0.063 174.916 174.900 -0.077 0.000 0.937 81 G CA 1.601 46.653 45.100 -0.080 0.000 0.947 81 G HN 0.782 nan 8.290 nan 0.000 0.513 82 T N -2.382 112.116 114.554 -0.093 0.000 2.889 82 T HA 0.511 4.862 4.350 0.000 0.000 0.315 82 T C -0.340 174.423 174.700 0.105 0.000 1.291 82 T CA -0.616 61.464 62.100 -0.033 0.000 1.028 82 T CB 1.061 69.749 68.868 -0.299 0.000 1.235 82 T HN 0.151 nan 8.240 nan 0.000 0.491 83 Y N 1.414 121.741 120.300 0.044 0.000 2.658 83 Y HA 0.416 4.966 4.550 0.000 0.000 0.276 83 Y C 1.030 176.935 175.900 0.008 0.000 1.167 83 Y CA -0.534 57.621 58.100 0.091 0.000 1.230 83 Y CB 0.380 38.942 38.460 0.171 0.000 1.144 83 Y HN 0.539 nan 8.280 nan 0.000 0.529 84 E N 0.413 120.706 120.200 0.155 0.000 2.349 84 E HA 0.205 4.555 4.350 0.000 0.000 0.262 84 E C -0.440 176.245 176.600 0.141 0.000 1.088 84 E CA -0.919 55.551 56.400 0.118 0.000 0.899 84 E CB 0.800 30.549 29.700 0.081 0.000 1.044 84 E HN 0.171 nan 8.360 nan 0.000 0.420 85 F N -0.128 119.832 119.950 0.017 0.000 2.471 85 F HA 0.456 4.983 4.527 0.000 0.000 0.353 85 F C 1.145 176.836 175.800 -0.182 0.000 1.113 85 F CA 0.046 57.982 58.000 -0.106 0.000 1.262 85 F CB 0.441 39.368 39.000 -0.121 0.000 1.146 85 F HN 0.562 nan 8.300 nan 0.000 0.578 86 G N 1.512 110.292 108.800 -0.033 0.000 2.201 86 G HA2 -0.203 3.757 3.960 0.000 0.000 0.212 86 G HA3 -0.203 3.757 3.960 0.000 0.000 0.212 86 G C -0.533 173.896 174.900 -0.784 0.000 0.994 86 G CA -0.075 44.787 45.100 -0.397 0.000 0.644 86 G HN 0.833 nan 8.290 nan 0.000 0.508 87 Y N 0.518 120.835 120.300 0.029 0.000 2.686 87 Y HA 0.769 5.319 4.550 0.000 0.000 0.330 87 Y C 0.405 176.300 175.900 -0.008 0.000 1.082 87 Y CA -0.600 57.503 58.100 0.005 0.000 1.158 87 Y CB 1.099 39.538 38.460 -0.035 0.000 1.333 87 Y HN 0.372 nan 8.280 nan 0.000 0.519 88 Q N 0.477 120.361 119.800 0.141 0.000 2.495 88 Q HA 0.685 5.025 4.340 0.000 0.000 0.287 88 Q C -1.728 174.300 176.000 0.047 0.000 1.078 88 Q CA -1.283 54.537 55.803 0.027 0.000 0.793 88 Q CB 2.937 31.484 28.738 -0.317 0.000 1.459 88 Q HN 0.688 nan 8.270 nan 0.000 0.422 89 M N 2.686 122.295 119.600 0.016 0.000 2.336 89 M HA 0.363 4.843 4.480 0.000 0.000 0.342 89 M C -1.555 174.523 176.300 -0.371 0.000 1.128 89 M CA -0.133 54.987 55.300 -0.300 0.000 1.016 89 M CB 1.246 33.477 32.600 -0.615 0.000 1.665 89 M HN 0.732 nan 8.290 nan 0.000 0.445 90 H N 3.427 122.171 119.070 -0.543 0.000 2.966 90 H HA 0.446 5.002 4.556 0.000 0.000 0.347 90 H C -1.867 173.238 175.328 -0.372 0.000 1.048 90 H CA -0.766 55.039 56.048 -0.405 0.000 1.295 90 H CB 0.342 30.014 29.762 -0.150 0.000 1.744 90 H HN 0.556 nan 8.280 nan 0.000 0.513 91 F N 2.775 122.748 119.950 0.039 0.000 2.410 91 F HA 0.644 5.171 4.527 0.000 0.000 0.324 91 F C 0.369 176.182 175.800 0.023 0.000 1.093 91 F CA -1.060 56.931 58.000 -0.015 0.000 1.028 91 F CB 0.838 39.808 39.000 -0.050 0.000 1.309 91 F HN 0.355 nan 8.300 nan 0.000 0.499 92 I N 0.349 121.037 120.570 0.196 0.000 2.787 92 I HA 0.158 4.328 4.170 0.000 0.000 0.294 92 I C -1.264 174.858 176.117 0.008 0.000 1.365 92 I CA -0.560 60.786 61.300 0.076 0.000 1.029 92 I CB 1.193 39.213 38.000 0.033 0.000 1.313 92 I HN 0.532 nan 8.210 nan 0.000 0.431 93 c N 3.792 122.346 118.600 -0.076 0.000 2.350 93 c HA 0.450 5.020 4.570 0.000 0.000 0.348 93 c C 0.485 174.402 174.090 -0.290 0.000 1.260 93 c CA -0.345 55.850 56.329 -0.224 0.000 1.966 93 c CB 0.632 42.956 42.510 -0.310 0.000 2.380 93 c HN 0.622 nan 8.230 nan 0.000 0.535 94 N N 2.508 120.999 118.700 -0.347 0.000 2.434 94 N HA 0.226 4.966 4.740 0.000 0.000 0.272 94 N C -0.232 175.105 175.510 -0.289 0.000 1.040 94 N CA 0.354 53.247 53.050 -0.262 0.000 0.956 94 N CB 0.934 39.343 38.487 -0.130 0.000 1.108 94 N HN 0.620 nan 8.380 nan 0.000 0.481 95 E N 0.844 120.955 120.200 -0.148 0.000 2.267 95 E HA -0.114 4.237 4.350 0.000 0.000 0.237 95 E C -0.114 176.466 176.600 -0.033 0.000 1.170 95 E CA 0.611 56.980 56.400 -0.052 0.000 0.704 95 E CB -1.750 27.957 29.700 0.012 0.000 1.234 95 E HN 0.926 nan 8.360 nan 0.000 0.397 96 G N 1.769 110.526 108.800 -0.072 0.000 2.089 96 G HA2 -0.161 3.799 3.960 0.000 0.000 0.250 96 G HA3 -0.161 3.799 3.960 0.000 0.000 0.250 96 G C 0.139 175.050 174.900 0.018 0.000 0.772 96 G CA 1.191 46.267 45.100 -0.039 0.000 1.141 96 G HN 0.553 nan 8.290 nan 0.000 0.356 97 Y N -0.636 119.590 120.300 -0.123 0.000 2.730 97 Y HA 0.796 5.346 4.550 0.000 0.000 0.325 97 Y C 0.340 176.132 175.900 -0.180 0.000 1.132 97 Y CA -2.734 55.210 58.100 -0.260 0.000 1.206 97 Y CB 0.530 38.822 38.460 -0.281 0.000 1.390 97 Y HN 0.175 nan 8.280 nan 0.000 0.555 98 Y N 0.754 121.178 120.300 0.206 0.000 2.426 98 Y HA 0.414 4.964 4.550 0.000 0.000 0.344 98 Y C -0.217 175.714 175.900 0.052 0.000 1.256 98 Y CA -1.325 56.829 58.100 0.091 0.000 1.451 98 Y CB 0.025 38.516 38.460 0.051 0.000 1.342 98 Y HN 0.369 nan 8.280 nan 0.000 0.600 99 L N 4.461 125.801 121.223 0.196 0.000 2.376 99 L HA 0.486 4.826 4.340 0.000 0.000 0.275 99 L C -0.701 176.172 176.870 0.006 0.000 0.987 99 L CA -0.452 54.422 54.840 0.055 0.000 0.828 99 L CB 1.987 44.061 42.059 0.025 0.000 1.249 99 L HN 0.592 nan 8.230 nan 0.000 0.409 100 I N 3.080 123.627 120.570 -0.039 0.000 2.502 100 I HA 0.673 4.844 4.170 0.000 0.000 0.276 100 I C 0.220 176.278 176.117 -0.098 0.000 1.057 100 I CA 0.324 61.592 61.300 -0.053 0.000 1.163 100 I CB 0.594 38.576 38.000 -0.030 0.000 1.288 100 I HN 0.838 nan 8.210 nan 0.000 0.479 101 G N 6.103 114.851 108.800 -0.088 0.000 3.815 101 G HA2 0.079 4.039 3.960 0.000 0.000 0.112 101 G HA3 0.079 4.039 3.960 0.000 0.000 0.112 101 G C -0.358 174.514 174.900 -0.047 0.000 2.124 101 G CA -0.055 44.990 45.100 -0.093 0.000 0.991 101 G HN 0.517 nan 8.290 nan 0.000 0.287 102 E N -1.709 118.454 120.200 -0.062 0.000 2.310 102 E HA 0.305 4.655 4.350 0.000 0.000 0.264 102 E C -0.000 176.632 176.600 0.054 0.000 1.309 102 E CA -0.017 56.395 56.400 0.021 0.000 0.900 102 E CB 1.027 30.777 29.700 0.083 0.000 1.496 102 E HN 0.235 nan 8.360 nan 0.000 0.433 103 E N 0.191 120.466 120.200 0.125 0.000 2.201 103 E HA 0.204 4.554 4.350 0.000 0.000 0.193 103 E C 0.160 176.935 176.600 0.292 0.000 0.957 103 E CA 0.380 56.903 56.400 0.204 0.000 0.858 103 E CB 0.505 30.269 29.700 0.108 0.000 0.816 103 E HN 0.327 nan 8.360 nan 0.000 0.475 104 I N 1.530 122.200 120.570 0.167 0.000 2.750 104 I HA 0.370 4.541 4.170 0.000 0.000 0.308 104 I C -0.504 175.664 176.117 0.087 0.000 1.016 104 I CA -0.922 60.408 61.300 0.049 0.000 1.098 104 I CB 2.011 39.928 38.000 -0.139 0.000 1.279 104 I HN 0.050 nan 8.210 nan 0.000 0.454 105 L N 4.125 125.325 121.223 -0.038 0.000 2.455 105 L HA 0.492 4.832 4.340 0.000 0.000 0.264 105 L C -1.608 175.334 176.870 0.120 0.000 0.968 105 L CA -0.649 54.289 54.840 0.163 0.000 0.827 105 L CB 2.472 44.625 42.059 0.157 0.000 1.317 105 L HN 0.430 nan 8.230 nan 0.000 0.407 106 Y N 0.847 121.346 120.300 0.332 0.000 2.446 106 Y HA 0.370 4.921 4.550 0.000 0.000 0.338 106 Y C 0.049 176.047 175.900 0.163 0.000 1.055 106 Y CA -0.708 57.535 58.100 0.237 0.000 1.101 106 Y CB 1.724 40.255 38.460 0.119 0.000 1.221 106 Y HN 0.382 nan 8.280 nan 0.000 0.460 107 c N 4.260 122.915 118.600 0.091 0.000 2.246 107 c HA 0.365 4.935 4.570 0.000 0.000 0.329 107 c C -0.049 174.033 174.090 -0.013 0.000 1.221 107 c CA -0.716 55.504 56.329 -0.182 0.000 1.697 107 c CB -1.400 40.883 42.510 -0.379 0.000 2.312 107 c HN 0.684 nan 8.230 nan 0.000 0.509 108 E N 2.299 122.470 120.200 -0.047 0.000 2.239 108 E HA 0.570 4.920 4.350 0.000 0.000 0.261 108 E C -1.054 175.422 176.600 -0.207 0.000 1.016 108 E CA -0.853 55.499 56.400 -0.080 0.000 0.882 108 E CB 1.724 31.397 29.700 -0.045 0.000 1.190 108 E HN 0.386 nan 8.360 nan 0.000 0.415 109 L N 1.176 122.199 121.223 -0.334 0.000 2.349 109 L HA 0.333 4.673 4.340 0.000 0.000 0.278 109 L C -1.384 175.319 176.870 -0.278 0.000 0.996 109 L CA -0.517 54.033 54.840 -0.484 0.000 0.825 109 L CB 0.964 42.409 42.059 -1.024 0.000 1.243 109 L HN 0.260 nan 8.230 nan 0.000 0.412 110 K N 4.717 125.003 120.400 -0.190 0.000 2.559 110 K HA 0.649 4.969 4.320 0.000 0.000 0.249 110 K C 0.590 177.139 176.600 -0.085 0.000 0.958 110 K CA 0.045 56.264 56.287 -0.114 0.000 0.901 110 K CB 1.258 33.716 32.500 -0.069 0.000 1.124 110 K HN 0.845 nan 8.250 nan 0.000 0.437 111 G N 3.025 111.779 108.800 -0.076 0.000 3.099 111 G HA2 -0.412 3.548 3.960 0.000 0.000 0.331 111 G HA3 -0.412 3.548 3.960 0.000 0.000 0.331 111 G C 0.542 175.424 174.900 -0.031 0.000 1.216 111 G CA 1.080 46.154 45.100 -0.043 0.000 0.977 111 G HN 0.768 nan 8.290 nan 0.000 0.600 112 S N -0.453 115.239 115.700 -0.013 0.000 2.819 112 S HA 0.604 5.074 4.470 0.000 0.000 0.249 112 S C 0.051 174.654 174.600 0.005 0.000 1.030 112 S CA 0.758 58.969 58.200 0.018 0.000 1.052 112 S CB 0.468 63.693 63.200 0.041 0.000 1.017 112 S HN 1.998 nan 8.310 nan 0.000 0.576 113 V N -1.197 118.703 119.914 -0.023 0.000 2.925 113 V HA 0.974 5.094 4.120 0.000 0.000 0.311 113 V C -0.294 175.770 176.094 -0.049 0.000 1.104 113 V CA -1.067 61.221 62.300 -0.021 0.000 0.954 113 V CB 1.144 32.963 31.823 -0.006 0.000 1.022 113 V HN 0.386 nan 8.190 nan 0.000 0.427 114 A N 4.467 127.269 122.820 -0.030 0.000 2.260 114 A HA 0.923 5.243 4.320 0.000 0.000 0.314 114 A C -0.574 176.953 177.584 -0.095 0.000 1.257 114 A CA -0.461 51.538 52.037 -0.063 0.000 0.871 114 A CB 0.090 19.105 19.000 0.024 0.000 1.166 114 A HN 0.872 nan 8.150 nan 0.000 0.522 115 I N 0.818 121.323 120.570 -0.109 0.000 2.689 115 I HA 0.442 4.613 4.170 0.000 0.000 0.299 115 I C -0.789 175.306 176.117 -0.036 0.000 1.059 115 I CA -0.664 60.609 61.300 -0.045 0.000 1.055 115 I CB 1.760 39.794 38.000 0.057 0.000 1.243 115 I HN 0.764 nan 8.210 nan 0.000 0.425 116 W N 2.095 123.447 121.300 0.087 0.000 2.215 116 W HA 0.428 5.089 4.660 0.000 0.000 0.342 116 W C 0.524 177.099 176.519 0.092 0.000 1.237 116 W CA -0.523 56.882 57.345 0.099 0.000 1.283 116 W CB 0.423 29.937 29.460 0.091 0.000 1.131 116 W HN 0.449 nan 8.180 nan 0.000 0.606 117 S N 1.498 117.412 115.700 0.357 0.000 2.695 117 S HA 0.780 5.250 4.470 0.000 0.000 0.275 117 S C -0.044 174.683 174.600 0.211 0.000 1.203 117 S CA -0.066 58.269 58.200 0.225 0.000 1.061 117 S CB 0.005 63.304 63.200 0.164 0.000 1.152 117 S HN 1.216 nan 8.310 nan 0.000 0.495 118 G N 1.947 110.851 108.800 0.173 0.000 2.361 118 G HA2 0.233 4.193 3.960 0.000 0.000 0.331 118 G HA3 0.233 4.193 3.960 0.000 0.000 0.331 118 G C -1.682 173.267 174.900 0.082 0.000 1.324 118 G CA -1.091 44.078 45.100 0.116 0.000 0.984 118 G HN 0.614 nan 8.290 nan 0.000 0.586 119 K N -0.185 120.231 120.400 0.028 0.000 2.316 119 K HA 0.687 5.007 4.320 0.000 0.000 0.234 119 K C -2.462 174.097 176.600 -0.069 0.000 1.054 119 K CA -1.867 54.413 56.287 -0.012 0.000 0.879 119 K CB 1.412 33.908 32.500 -0.006 0.000 1.252 119 K HN 0.257 nan 8.250 nan 0.000 0.471 120 P HA 0.034 nan 4.420 nan 0.000 0.243 120 P C -2.492 174.683 177.300 -0.209 0.000 1.134 120 P CA -0.519 62.496 63.100 -0.141 0.000 1.109 120 P CB -0.551 31.088 31.700 -0.100 0.000 1.140 121 P HA 0.095 nan 4.420 nan 0.000 0.268 121 P C 0.097 177.211 177.300 -0.310 0.000 1.204 121 P CA 0.414 63.294 63.100 -0.365 0.000 0.768 121 P CB 0.567 31.910 31.700 -0.595 0.000 0.842 122 I N 1.953 122.420 120.570 -0.171 0.000 2.498 122 I HA 0.202 4.373 4.170 0.000 0.000 0.301 122 I C 0.209 176.297 176.117 -0.047 0.000 0.984 122 I CA -0.747 60.492 61.300 -0.102 0.000 1.204 122 I CB 1.598 39.567 38.000 -0.052 0.000 1.362 122 I HN 0.287 nan 8.210 nan 0.000 0.471 123 c N 5.187 123.786 118.600 -0.002 0.000 2.252 123 c HA 0.218 4.788 4.570 0.000 0.000 0.342 123 c C 0.351 174.572 174.090 0.219 0.000 1.110 123 c CA -0.097 56.291 56.329 0.100 0.000 1.581 123 c CB -1.410 41.144 42.510 0.072 0.000 2.087 123 c HN 0.656 nan 8.230 nan 0.000 0.500 124 E N 4.439 124.760 120.200 0.203 0.000 2.114 124 E HA 0.248 4.598 4.350 0.000 0.000 0.266 124 E C -0.056 176.553 176.600 0.014 0.000 0.896 124 E CA -0.426 56.038 56.400 0.107 0.000 0.750 124 E CB 0.686 30.451 29.700 0.109 0.000 1.121 124 E HN 0.684 nan 8.360 nan 0.000 0.413 125 K N 2.744 122.918 120.400 -0.377 0.000 2.578 125 K HA -0.064 4.256 4.320 0.000 0.000 0.279 125 K C -0.449 175.745 176.600 -0.676 0.000 0.983 125 K CA 0.127 55.983 56.287 -0.718 0.000 1.078 125 K CB 0.121 32.155 32.500 -0.776 0.000 0.852 125 K HN 0.202 nan 8.250 nan 0.000 0.490 126 V N 0.000 119.499 119.914 -0.691 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 61.838 62.300 -0.769 0.000 1.235 126 V CB 0.000 31.542 31.823 -0.468 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556