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 1rkr_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIAGN DGMQFDKKEI TVSKScKQFT VNLKHPGKLA KNVMGHNWVL DATA SEQUENCE TKQADMQGAV NDGMAAGLDN NYVKKDDARV IAHTKVIGGG ETDSVTFDVS DATA SEQUENCE KLAAGEDYAY FCSFPGHFAL MKGVLKLVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 E N -0.694 119.493 120.200 -0.022 0.000 2.264 2 E HA 0.554 4.904 4.350 -0.000 0.000 0.260 2 E C -0.806 175.746 176.600 -0.080 0.000 0.961 2 E CA -0.473 55.886 56.400 -0.069 0.000 0.834 2 E CB 1.868 31.506 29.700 -0.103 0.000 1.230 2 E HN 0.702 nan 8.360 nan 0.000 0.412 3 c N 1.465 119.954 118.600 -0.185 0.000 2.534 3 c HA 0.428 4.997 4.570 -0.000 0.000 0.285 3 c C -0.498 173.069 174.090 -0.873 0.000 1.505 3 c CA -0.398 55.749 56.329 -0.303 0.000 1.715 3 c CB -1.476 40.961 42.510 -0.121 0.000 2.935 3 c HN 0.383 nan 8.230 nan 0.000 0.540 4 S N -0.441 114.746 115.700 -0.855 0.000 2.550 4 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 4 S C -1.173 173.066 174.600 -0.602 0.000 1.145 4 S CA -0.641 57.035 58.200 -0.873 0.000 0.852 4 S CB 1.953 64.873 63.200 -0.468 0.000 1.119 4 S HN 0.141 nan 8.310 nan 0.000 0.465 5 V N 0.689 120.307 119.914 -0.494 0.000 3.049 5 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 5 V C -1.931 174.008 176.094 -0.258 0.000 1.148 5 V CA -0.664 61.487 62.300 -0.248 0.000 0.990 5 V CB 2.399 34.166 31.823 -0.093 0.000 1.039 5 V HN 0.971 nan 8.190 nan 0.000 0.430 6 D N 3.723 124.013 120.400 -0.184 0.000 2.256 6 D HA 0.651 5.291 4.640 -0.000 0.000 0.246 6 D C -0.819 175.391 176.300 -0.149 0.000 1.042 6 D CA 0.249 54.153 54.000 -0.161 0.000 0.841 6 D CB 2.150 42.886 40.800 -0.107 0.000 1.223 6 D HN 0.662 nan 8.370 nan 0.000 0.470 7 I N 0.668 121.142 120.570 -0.160 0.000 2.686 7 I HA 0.714 4.884 4.170 -0.000 0.000 0.295 7 I C -1.619 174.492 176.117 -0.011 0.000 1.114 7 I CA -0.741 60.487 61.300 -0.119 0.000 1.038 7 I CB 1.651 39.477 38.000 -0.290 0.000 1.238 7 I HN 0.443 nan 8.210 nan 0.000 0.420 8 A N 4.801 127.660 122.820 0.065 0.000 2.331 8 A HA 0.831 5.151 4.320 -0.000 0.000 0.320 8 A C -0.354 177.324 177.584 0.156 0.000 1.138 8 A CA -0.387 51.709 52.037 0.097 0.000 0.790 8 A CB 1.291 20.326 19.000 0.058 0.000 1.206 8 A HN 0.882 nan 8.150 nan 0.000 0.470 9 G N 2.019 110.854 108.800 0.059 0.000 2.368 9 G HA2 0.487 4.447 3.960 -0.000 0.000 0.320 9 G HA3 0.487 4.447 3.960 -0.000 0.000 0.320 9 G C -0.314 174.361 174.900 -0.375 0.000 1.158 9 G CA -0.547 44.373 45.100 -0.302 0.000 0.912 9 G HN 0.937 nan 8.290 nan 0.000 0.456 10 N N 0.453 118.968 118.700 -0.308 0.000 2.725 10 N HA 0.273 5.013 4.740 -0.000 0.000 0.312 10 N C 0.014 175.499 175.510 -0.042 0.000 1.295 10 N CA -0.938 52.025 53.050 -0.145 0.000 0.914 10 N CB 0.897 39.349 38.487 -0.058 0.000 1.177 10 N HN 0.157 nan 8.380 nan 0.000 0.601 11 D N -1.742 118.677 120.400 0.032 0.000 2.363 11 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 11 D C 1.060 177.361 176.300 0.002 0.000 1.020 11 D CA 0.597 54.633 54.000 0.059 0.000 0.892 11 D CB -0.442 40.405 40.800 0.078 0.000 0.900 11 D HN 0.773 nan 8.370 nan 0.000 0.531 12 G N -0.355 108.425 108.800 -0.033 0.000 3.189 12 G HA2 0.077 4.036 3.960 -0.000 0.000 0.225 12 G HA3 0.077 4.036 3.960 -0.000 0.000 0.225 12 G C 0.772 175.609 174.900 -0.105 0.000 1.159 12 G CA -0.301 44.768 45.100 -0.053 0.000 0.763 12 G HN 0.168 nan 8.290 nan 0.000 0.549 13 M N 0.080 119.588 119.600 -0.154 0.000 2.417 13 M HA -0.137 4.343 4.480 -0.000 0.000 0.205 13 M C -1.122 174.991 176.300 -0.311 0.000 0.452 13 M CA 0.526 55.652 55.300 -0.291 0.000 0.512 13 M CB -0.861 31.544 32.600 -0.324 0.000 1.774 13 M HN 0.200 nan 8.290 nan 0.000 0.874 14 Q N 0.164 119.789 119.800 -0.290 0.000 2.375 14 Q HA 0.552 4.892 4.340 -0.000 0.000 0.271 14 Q C -0.917 174.959 176.000 -0.207 0.000 1.074 14 Q CA -0.427 55.253 55.803 -0.205 0.000 0.808 14 Q CB 1.794 30.480 28.738 -0.088 0.000 1.327 14 Q HN 0.272 nan 8.270 nan 0.000 0.441 15 F N 1.773 121.679 119.950 -0.073 0.000 2.378 15 F HA 0.095 4.622 4.527 -0.000 0.000 0.325 15 F C 1.525 177.333 175.800 0.013 0.000 1.097 15 F CA -0.647 57.344 58.000 -0.015 0.000 1.079 15 F CB 0.763 39.838 39.000 0.124 0.000 1.240 15 F HN 0.533 nan 8.300 nan 0.000 0.519 16 D N -0.347 120.197 120.400 0.239 0.000 2.305 16 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 16 D C 0.124 176.502 176.300 0.130 0.000 0.974 16 D CA 0.715 54.794 54.000 0.132 0.000 0.871 16 D CB -0.056 40.792 40.800 0.080 0.000 0.947 16 D HN 0.117 nan 8.370 nan 0.000 0.516 17 K N 0.053 120.545 120.400 0.153 0.000 2.164 17 K HA 0.372 4.692 4.320 -0.000 0.000 0.258 17 K C 0.578 177.326 176.600 0.247 0.000 0.951 17 K CA -0.436 55.944 56.287 0.155 0.000 0.844 17 K CB 2.232 34.799 32.500 0.112 0.000 1.099 17 K HN -0.241 nan 8.250 nan 0.000 0.435 18 K N 0.934 121.453 120.400 0.199 0.000 2.374 18 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 18 K C -0.689 176.005 176.600 0.157 0.000 1.040 18 K CA 0.262 56.643 56.287 0.157 0.000 1.085 18 K CB 0.731 33.283 32.500 0.086 0.000 0.873 18 K HN 0.618 nan 8.250 nan 0.000 0.539 19 E N 0.918 121.274 120.200 0.261 0.000 2.343 19 E HA 0.275 4.625 4.350 -0.000 0.000 0.286 19 E C -1.509 175.260 176.600 0.282 0.000 0.915 19 E CA -0.362 56.199 56.400 0.269 0.000 0.784 19 E CB 1.390 31.178 29.700 0.146 0.000 1.251 19 E HN -0.009 nan 8.360 nan 0.000 0.407 20 I N 2.173 122.953 120.570 0.349 0.000 2.562 20 I HA 0.395 4.565 4.170 -0.000 0.000 0.301 20 I C -0.145 176.057 176.117 0.142 0.000 1.003 20 I CA -0.746 60.669 61.300 0.192 0.000 1.127 20 I CB 2.304 40.372 38.000 0.114 0.000 1.304 20 I HN 0.377 nan 8.210 nan 0.000 0.446 21 T N 4.846 119.454 114.554 0.090 0.000 2.906 21 T HA 0.421 4.771 4.350 -0.000 0.000 0.302 21 T C -0.909 173.777 174.700 -0.022 0.000 1.002 21 T CA -0.379 61.748 62.100 0.045 0.000 0.988 21 T CB 0.686 69.596 68.868 0.071 0.000 0.972 21 T HN 0.217 nan 8.240 nan 0.000 0.447 22 V N 5.011 124.824 119.914 -0.168 0.000 2.368 22 V HA 0.368 4.488 4.120 -0.000 0.000 0.266 22 V C 0.893 176.941 176.094 -0.078 0.000 1.045 22 V CA -0.514 61.595 62.300 -0.318 0.000 0.899 22 V CB 1.163 32.652 31.823 -0.557 0.000 1.006 22 V HN 0.928 nan 8.190 nan 0.000 0.470 23 S N 4.096 119.812 115.700 0.026 0.000 2.531 23 S HA 0.150 4.620 4.470 -0.000 0.000 0.279 23 S C 1.292 175.904 174.600 0.020 0.000 1.305 23 S CA -0.364 57.858 58.200 0.037 0.000 1.058 23 S CB 0.439 63.677 63.200 0.062 0.000 0.899 23 S HN 0.768 nan 8.310 nan 0.000 0.493 24 K N 2.604 123.012 120.400 0.015 0.000 2.362 24 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 24 K C 1.950 178.558 176.600 0.012 0.000 1.046 24 K CA 1.059 57.353 56.287 0.012 0.000 0.952 24 K CB -0.095 32.415 32.500 0.016 0.000 0.753 24 K HN 0.558 nan 8.250 nan 0.000 0.466 25 S N 0.761 116.471 115.700 0.016 0.000 2.442 25 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 25 S C 1.031 175.636 174.600 0.008 0.000 1.007 25 S CA 0.417 58.623 58.200 0.011 0.000 0.965 25 S CB -0.326 62.880 63.200 0.011 0.000 0.773 25 S HN 0.297 nan 8.310 nan 0.000 0.504 26 c N 2.685 121.297 118.600 0.019 0.000 2.637 26 c HA 0.243 4.813 4.570 -0.000 0.000 0.418 26 c C 1.692 175.780 174.090 -0.003 0.000 1.319 26 c CA -0.581 55.758 56.329 0.018 0.000 1.949 26 c CB 0.143 42.700 42.510 0.079 0.000 2.639 26 c HN 0.476 nan 8.230 nan 0.000 0.594 27 K N 0.431 120.819 120.400 -0.019 0.000 2.313 27 K HA 0.092 4.412 4.320 -0.000 0.000 0.197 27 K C 0.581 177.154 176.600 -0.045 0.000 1.061 27 K CA 0.594 56.867 56.287 -0.024 0.000 0.980 27 K CB 0.279 32.768 32.500 -0.019 0.000 0.888 27 K HN 0.716 nan 8.250 nan 0.000 0.502 28 Q N -0.492 119.268 119.800 -0.066 0.000 2.416 28 Q HA 0.424 4.764 4.340 -0.000 0.000 0.279 28 Q C -1.593 174.322 176.000 -0.141 0.000 1.101 28 Q CA -0.784 54.949 55.803 -0.116 0.000 0.830 28 Q CB 2.362 31.040 28.738 -0.100 0.000 1.402 28 Q HN -0.058 nan 8.270 nan 0.000 0.445 29 F N 0.115 119.759 119.950 -0.511 0.000 2.574 29 F HA 0.360 4.887 4.527 0.000 0.000 0.313 29 F C -1.099 174.399 175.800 -0.503 0.000 1.130 29 F CA -0.247 57.416 58.000 -0.562 0.000 0.936 29 F CB 2.064 40.567 39.000 -0.829 0.000 1.219 29 F HN 0.318 nan 8.300 nan 0.000 0.445 30 T N 5.303 119.469 114.554 -0.646 0.000 2.824 30 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 30 T C -0.996 173.414 174.700 -0.483 0.000 0.995 30 T CA -0.550 61.303 62.100 -0.413 0.000 1.009 30 T CB 1.610 70.276 68.868 -0.337 0.000 0.955 30 T HN 0.319 nan 8.240 nan 0.000 0.452 31 V N 4.742 124.468 119.914 -0.312 0.000 2.409 31 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 31 V C -0.187 175.694 176.094 -0.355 0.000 1.020 31 V CA -1.019 61.008 62.300 -0.455 0.000 0.848 31 V CB 1.396 32.688 31.823 -0.886 0.000 0.990 31 V HN 0.822 nan 8.190 nan 0.000 0.430 32 N N 4.818 123.339 118.700 -0.299 0.000 2.501 32 N HA 0.386 5.126 4.740 -0.000 0.000 0.245 32 N C -0.900 174.512 175.510 -0.163 0.000 0.974 32 N CA -0.526 52.412 53.050 -0.186 0.000 0.941 32 N CB 2.675 41.076 38.487 -0.144 0.000 1.122 32 N HN 0.498 nan 8.380 nan 0.000 0.507 33 L N 3.556 124.718 121.223 -0.102 0.000 2.292 33 L HA 0.327 4.667 4.340 -0.000 0.000 0.284 33 L C -0.084 176.820 176.870 0.056 0.000 1.065 33 L CA -0.206 54.628 54.840 -0.010 0.000 0.806 33 L CB 0.413 42.534 42.059 0.104 0.000 1.175 33 L HN 0.375 nan 8.230 nan 0.000 0.431 34 K N 3.386 123.833 120.400 0.077 0.000 2.375 34 K HA 0.383 4.703 4.320 -0.000 0.000 0.249 34 K C -1.314 175.394 176.600 0.180 0.000 0.942 34 K CA -0.663 55.690 56.287 0.110 0.000 0.806 34 K CB 1.727 34.265 32.500 0.063 0.000 1.227 34 K HN 0.659 nan 8.250 nan 0.000 0.430 35 H N 3.663 122.795 119.070 0.103 0.000 2.673 35 H HA 0.353 4.909 4.556 0.000 0.000 0.293 35 H C -2.440 172.936 175.328 0.080 0.000 1.065 35 H CA -2.021 54.105 56.048 0.130 0.000 1.236 35 H CB 1.174 31.020 29.762 0.139 0.000 1.389 35 H HN 0.483 nan 8.280 nan 0.000 0.481 36 P HA 0.314 nan 4.420 nan 0.000 0.275 36 P C 0.118 177.571 177.300 0.255 0.000 1.270 36 P CA 0.361 63.566 63.100 0.174 0.000 0.791 36 P CB 1.101 32.859 31.700 0.096 0.000 1.089 37 G N 0.210 109.103 108.800 0.155 0.000 2.707 37 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 37 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 37 G C 0.193 175.152 174.900 0.098 0.000 1.315 37 G CA 0.133 45.323 45.100 0.150 0.000 0.832 37 G HN 0.786 nan 8.290 nan 0.000 0.573 38 K N -0.733 119.704 120.400 0.063 0.000 2.374 38 K HA 0.446 4.766 4.320 -0.000 0.000 0.202 38 K C 0.875 177.466 176.600 -0.015 0.000 1.040 38 K CA -0.330 55.964 56.287 0.012 0.000 1.085 38 K CB 0.416 32.926 32.500 0.017 0.000 0.873 38 K HN 0.445 nan 8.250 nan 0.000 0.539 39 L N 1.887 123.109 121.223 -0.001 0.000 2.421 39 L HA 0.447 4.787 4.340 -0.000 0.000 0.263 39 L C 0.387 177.197 176.870 -0.100 0.000 1.122 39 L CA -1.106 53.722 54.840 -0.021 0.000 0.804 39 L CB 1.137 43.208 42.059 0.020 0.000 1.150 39 L HN 0.085 nan 8.230 nan 0.000 0.457 40 A N 1.413 124.195 122.820 -0.063 0.000 2.407 40 A HA 0.102 4.422 4.320 -0.000 0.000 0.248 40 A C 1.248 178.786 177.584 -0.076 0.000 1.082 40 A CA -0.200 51.798 52.037 -0.065 0.000 0.785 40 A CB 0.301 19.296 19.000 -0.008 0.000 1.020 40 A HN 0.921 nan 8.150 nan 0.000 0.489 41 K N 1.312 121.674 120.400 -0.064 0.000 2.113 41 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 41 K C 1.285 177.963 176.600 0.130 0.000 1.047 41 K CA 2.063 58.344 56.287 -0.009 0.000 0.928 41 K CB -0.183 32.338 32.500 0.034 0.000 0.716 41 K HN 0.808 nan 8.250 nan 0.000 0.446 42 N N 0.306 119.097 118.700 0.151 0.000 2.331 42 N HA -0.115 4.625 4.740 -0.000 0.000 0.180 42 N C 1.758 177.471 175.510 0.338 0.000 1.019 42 N CA 1.577 54.780 53.050 0.255 0.000 0.881 42 N CB 0.297 38.871 38.487 0.146 0.000 0.972 42 N HN 0.266 nan 8.380 nan 0.000 0.435 43 V N -2.632 117.390 119.914 0.181 0.000 3.263 43 V HA 0.288 4.408 4.120 -0.000 0.000 0.248 43 V C 0.946 177.072 176.094 0.052 0.000 1.145 43 V CA 0.427 62.836 62.300 0.182 0.000 1.107 43 V CB 0.428 32.310 31.823 0.097 0.000 0.797 43 V HN 0.025 nan 8.190 nan 0.000 0.467 44 M N 2.177 121.654 119.600 -0.206 0.000 4.145 44 M HA 0.645 5.125 4.480 -0.000 0.000 0.493 44 M C 0.237 176.140 176.300 -0.661 0.000 1.957 44 M CA -0.426 54.650 55.300 -0.373 0.000 0.584 44 M CB 0.115 32.654 32.600 -0.102 0.000 1.446 44 M HN 0.354 nan 8.290 nan 0.000 0.557 45 G N 0.345 108.506 108.800 -1.065 0.000 2.569 45 G HA2 0.477 4.437 3.960 -0.000 0.000 0.249 45 G HA3 0.477 4.437 3.960 -0.000 0.000 0.249 45 G C -0.914 173.560 174.900 -0.709 0.000 1.216 45 G CA -0.080 44.629 45.100 -0.652 0.000 0.845 45 G HN 0.606 nan 8.290 nan 0.000 0.568 46 H N 0.052 119.182 119.070 0.099 0.000 2.894 46 H HA 0.347 4.903 4.556 -0.000 0.000 0.367 46 H C -0.281 175.207 175.328 0.266 0.000 1.144 46 H CA -0.802 55.345 56.048 0.164 0.000 1.180 46 H CB 2.315 32.130 29.762 0.088 0.000 1.758 46 H HN 0.692 nan 8.280 nan 0.000 0.541 47 N N 0.491 119.459 118.700 0.446 0.000 2.701 47 N HA 0.298 5.038 4.740 -0.000 0.000 0.290 47 N C -1.442 174.372 175.510 0.507 0.000 1.338 47 N CA -0.950 52.352 53.050 0.420 0.000 0.799 47 N CB 1.840 40.542 38.487 0.358 0.000 1.491 47 N HN 0.609 nan 8.380 nan 0.000 0.540 48 W N 0.480 121.920 121.300 0.234 0.000 2.715 48 W HA 0.688 5.348 4.660 -0.000 0.000 0.331 48 W C -1.984 174.539 176.519 0.008 0.000 1.031 48 W CA -0.548 56.899 57.345 0.169 0.000 1.237 48 W CB 1.265 30.760 29.460 0.058 0.000 1.378 48 W HN 0.342 nan 8.180 nan 0.000 0.454 49 V N 7.376 126.853 119.914 -0.729 0.000 2.656 49 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 49 V C -0.568 174.840 176.094 -1.143 0.000 1.051 49 V CA -1.099 60.717 62.300 -0.807 0.000 0.893 49 V CB 1.857 33.097 31.823 -0.971 0.000 0.999 49 V HN 0.533 nan 8.190 nan 0.000 0.426 50 L N 5.217 125.983 121.223 -0.761 0.000 2.276 50 L HA 0.692 5.032 4.340 -0.000 0.000 0.286 50 L C 0.112 176.872 176.870 -0.182 0.000 1.024 50 L CA 0.091 54.598 54.840 -0.556 0.000 0.826 50 L CB 1.545 43.276 42.059 -0.546 0.000 1.211 50 L HN 0.991 nan 8.230 nan 0.000 0.422 51 T N 0.466 115.054 114.554 0.057 0.000 2.887 51 T HA 0.486 4.835 4.350 -0.000 0.000 0.292 51 T C -0.436 174.417 174.700 0.254 0.000 1.087 51 T CA -1.099 61.103 62.100 0.169 0.000 1.009 51 T CB 1.745 70.761 68.868 0.247 0.000 1.203 51 T HN 0.299 nan 8.240 nan 0.000 0.518 52 K N 1.446 121.975 120.400 0.215 0.000 2.401 52 K HA 0.180 4.500 4.320 -0.000 0.000 0.278 52 K C 1.406 178.017 176.600 0.019 0.000 1.018 52 K CA -0.375 55.963 56.287 0.085 0.000 0.981 52 K CB 0.662 33.175 32.500 0.022 0.000 0.933 52 K HN 0.651 nan 8.250 nan 0.000 0.477 53 Q N 2.897 122.664 119.800 -0.055 0.000 2.118 53 Q HA -0.298 4.042 4.340 -0.000 0.000 0.211 53 Q C 1.728 177.699 176.000 -0.048 0.000 0.998 53 Q CA 2.618 58.393 55.803 -0.046 0.000 0.872 53 Q CB -0.325 28.365 28.738 -0.080 0.000 0.925 53 Q HN 0.789 nan 8.270 nan 0.000 0.414 54 A N -0.050 122.738 122.820 -0.053 0.000 1.930 54 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 54 A C 1.667 179.225 177.584 -0.044 0.000 1.175 54 A CA 1.644 53.652 52.037 -0.047 0.000 0.627 54 A CB -0.473 18.501 19.000 -0.043 0.000 0.815 54 A HN 0.430 nan 8.150 nan 0.000 0.443 55 D N -0.876 119.509 120.400 -0.025 0.000 2.363 55 D HA -0.026 4.614 4.640 -0.000 0.000 0.226 55 D C 1.636 177.908 176.300 -0.047 0.000 1.020 55 D CA 0.320 54.309 54.000 -0.019 0.000 0.892 55 D CB -0.110 40.702 40.800 0.019 0.000 0.900 55 D HN 0.533 nan 8.370 nan 0.000 0.531 56 M N 0.243 119.788 119.600 -0.092 0.000 2.065 56 M HA -0.288 4.192 4.480 -0.000 0.000 0.259 56 M C 2.115 178.192 176.300 -0.372 0.000 1.069 56 M CA 1.661 56.799 55.300 -0.269 0.000 1.110 56 M CB 0.109 32.528 32.600 -0.301 0.000 1.328 56 M HN -0.167 nan 8.290 nan 0.000 0.405 57 Q N 0.018 119.666 119.800 -0.255 0.000 2.124 57 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 57 Q C 1.778 177.641 176.000 -0.230 0.000 0.977 57 Q CA 2.167 57.810 55.803 -0.267 0.000 0.850 57 Q CB -0.850 27.795 28.738 -0.154 0.000 0.901 57 Q HN 0.658 nan 8.270 nan 0.000 0.429 58 G N -0.315 108.396 108.800 -0.148 0.000 2.418 58 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 58 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 58 G C 1.434 176.280 174.900 -0.091 0.000 1.158 58 G CA 0.884 45.923 45.100 -0.102 0.000 0.771 58 G HN 0.502 nan 8.290 nan 0.000 0.545 59 A N 0.072 122.846 122.820 -0.076 0.000 1.898 59 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 59 A C 2.595 180.165 177.584 -0.023 0.000 1.181 59 A CA 1.605 53.645 52.037 0.005 0.000 0.620 59 A CB -0.660 18.432 19.000 0.154 0.000 0.819 59 A HN 0.219 nan 8.150 nan 0.000 0.442 60 V N 0.928 120.723 119.914 -0.199 0.000 2.231 60 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 60 V C 2.252 178.201 176.094 -0.242 0.000 1.054 60 V CA 2.568 64.691 62.300 -0.294 0.000 1.015 60 V CB -1.161 30.220 31.823 -0.736 0.000 0.638 60 V HN 0.693 nan 8.190 nan 0.000 0.444 61 N N -0.147 118.400 118.700 -0.254 0.000 2.084 61 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 61 N C 1.484 176.934 175.510 -0.101 0.000 1.030 61 N CA 1.543 54.483 53.050 -0.184 0.000 0.849 61 N CB -0.199 38.194 38.487 -0.158 0.000 1.012 61 N HN 0.478 nan 8.380 nan 0.000 0.423 62 D N -0.092 120.265 120.400 -0.072 0.000 2.183 62 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 62 D C 2.041 178.332 176.300 -0.015 0.000 0.969 62 D CA 0.701 54.677 54.000 -0.039 0.000 0.842 62 D CB -0.599 40.182 40.800 -0.032 0.000 0.957 62 D HN 0.336 nan 8.370 nan 0.000 0.484 63 G N 0.790 109.589 108.800 -0.001 0.000 2.418 63 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 63 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 63 G C 1.650 176.624 174.900 0.122 0.000 1.158 63 G CA 0.637 45.769 45.100 0.054 0.000 0.771 63 G HN 0.173 nan 8.290 nan 0.000 0.545 64 M N 0.901 120.525 119.600 0.040 0.000 2.149 64 M HA 0.011 4.491 4.480 -0.000 0.000 0.261 64 M C 2.522 178.865 176.300 0.073 0.000 1.064 64 M CA 1.783 57.093 55.300 0.017 0.000 1.102 64 M CB -0.008 32.534 32.600 -0.097 0.000 1.369 64 M HN 0.260 nan 8.290 nan 0.000 0.408 65 A N -1.176 121.659 122.820 0.025 0.000 2.251 65 A HA 0.391 4.711 4.320 -0.000 0.000 0.209 65 A C 1.941 179.528 177.584 0.005 0.000 1.187 65 A CA 0.889 52.932 52.037 0.010 0.000 0.823 65 A CB -0.647 18.345 19.000 -0.013 0.000 0.846 65 A HN 0.533 nan 8.150 nan 0.000 0.486 66 A N -0.957 121.870 122.820 0.011 0.000 2.095 66 A HA 0.489 4.809 4.320 -0.000 0.000 0.212 66 A C 1.436 178.949 177.584 -0.117 0.000 1.162 66 A CA 1.059 53.073 52.037 -0.039 0.000 0.753 66 A CB -0.699 18.279 19.000 -0.037 0.000 0.840 66 A HN 1.997 nan 8.150 nan 0.000 0.468 67 G N -1.538 107.158 108.800 -0.172 0.000 2.758 67 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 67 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 67 G C 0.494 174.832 174.900 -0.936 0.000 1.389 67 G CA -0.209 44.623 45.100 -0.446 0.000 0.845 67 G HN 0.503 nan 8.290 nan 0.000 0.572 68 L N -0.019 120.577 121.223 -1.045 0.000 2.043 68 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 68 L C 2.557 179.223 176.870 -0.341 0.000 1.075 68 L CA 2.248 56.633 54.840 -0.759 0.000 0.752 68 L CB -0.254 41.632 42.059 -0.289 0.000 0.891 68 L HN 0.732 nan 8.230 nan 0.000 0.432 69 D N -0.398 119.861 120.400 -0.234 0.000 2.350 69 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 69 D C 0.983 177.221 176.300 -0.102 0.000 0.968 69 D CA 0.738 54.665 54.000 -0.121 0.000 0.894 69 D CB -0.013 40.734 40.800 -0.088 0.000 0.909 69 D HN 0.399 nan 8.370 nan 0.000 0.520 70 N N 0.809 119.416 118.700 -0.155 0.000 2.203 70 N HA -0.005 4.735 4.740 -0.000 0.000 0.207 70 N C -0.197 175.271 175.510 -0.070 0.000 1.130 70 N CA -0.064 52.931 53.050 -0.092 0.000 0.861 70 N CB 0.369 38.798 38.487 -0.096 0.000 1.005 70 N HN 0.036 nan 8.380 nan 0.000 0.507 71 N N 0.795 119.431 118.700 -0.107 0.000 2.747 71 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 71 N C -0.891 174.670 175.510 0.084 0.000 1.107 71 N CA 0.454 53.514 53.050 0.017 0.000 0.707 71 N CB -1.586 37.001 38.487 0.166 0.000 1.054 71 N HN 0.295 nan 8.380 nan 0.000 0.555 72 Y N -3.375 116.932 120.300 0.012 0.000 3.491 72 Y HA -0.252 4.298 4.550 0.000 0.000 0.215 72 Y C 0.033 175.905 175.900 -0.046 0.000 1.219 72 Y CA 0.662 58.750 58.100 -0.020 0.000 1.485 72 Y CB -1.643 36.820 38.460 0.005 0.000 1.450 72 Y HN 0.130 nan 8.280 nan 0.000 0.603 73 V N -0.060 119.843 119.914 -0.019 0.000 2.733 73 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 73 V C 0.181 176.214 176.094 -0.102 0.000 1.084 73 V CA -2.030 60.195 62.300 -0.125 0.000 0.905 73 V CB 2.152 33.696 31.823 -0.465 0.000 1.010 73 V HN 0.121 nan 8.190 nan 0.000 0.424 74 K N 3.340 123.702 120.400 -0.064 0.000 2.448 74 K HA 0.145 4.465 4.320 -0.000 0.000 0.278 74 K C 0.110 176.686 176.600 -0.039 0.000 1.009 74 K CA -0.224 56.038 56.287 -0.041 0.000 0.995 74 K CB 0.558 33.042 32.500 -0.026 0.000 0.917 74 K HN 0.679 nan 8.250 nan 0.000 0.481 75 K N 3.537 123.924 120.400 -0.021 0.000 2.368 75 K HA -0.059 4.261 4.320 -0.000 0.000 0.282 75 K C -0.736 175.868 176.600 0.007 0.000 1.035 75 K CA 0.260 56.547 56.287 0.000 0.000 0.973 75 K CB 0.366 32.870 32.500 0.007 0.000 0.957 75 K HN 0.678 nan 8.250 nan 0.000 0.474 76 D N 2.354 122.767 120.400 0.022 0.000 2.699 76 D HA -0.203 4.437 4.640 -0.000 0.000 0.239 76 D C -0.729 175.581 176.300 0.017 0.000 1.136 76 D CA 0.914 54.930 54.000 0.027 0.000 0.668 76 D CB -0.737 40.077 40.800 0.024 0.000 1.060 76 D HN 0.658 nan 8.370 nan 0.000 0.429 77 D N -0.030 120.375 120.400 0.009 0.000 2.338 77 D HA 0.299 4.939 4.640 -0.000 0.000 0.255 77 D C 1.262 177.572 176.300 0.018 0.000 1.237 77 D CA 0.354 54.356 54.000 0.004 0.000 0.883 77 D CB 1.002 41.794 40.800 -0.012 0.000 1.087 77 D HN 0.220 nan 8.370 nan 0.000 0.485 78 A N 5.183 128.015 122.820 0.019 0.000 2.076 78 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 78 A C 2.069 179.672 177.584 0.031 0.000 1.160 78 A CA 1.043 53.096 52.037 0.026 0.000 0.653 78 A CB -0.083 18.931 19.000 0.022 0.000 0.801 78 A HN 0.647 nan 8.150 nan 0.000 0.455 79 R N -0.827 119.691 120.500 0.030 0.000 2.115 79 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 79 R C 0.012 176.340 176.300 0.046 0.000 1.100 79 R CA 0.536 56.661 56.100 0.042 0.000 0.980 79 R CB -0.219 30.106 30.300 0.042 0.000 0.875 79 R HN 0.294 nan 8.270 nan 0.000 0.445 80 V N 2.549 122.482 119.914 0.033 0.000 2.397 80 V HA 0.012 4.132 4.120 -0.000 0.000 0.262 80 V C 1.374 177.475 176.094 0.012 0.000 1.047 80 V CA 0.331 62.640 62.300 0.015 0.000 1.003 80 V CB 0.737 32.559 31.823 -0.001 0.000 1.037 80 V HN 0.241 nan 8.190 nan 0.000 0.480 81 I N 3.668 124.213 120.570 -0.042 0.000 2.617 81 I HA 0.182 4.352 4.170 -0.000 0.000 0.256 81 I C 1.071 177.127 176.117 -0.102 0.000 1.167 81 I CA 1.053 62.303 61.300 -0.083 0.000 1.469 81 I CB 0.043 37.933 38.000 -0.183 0.000 1.098 81 I HN 0.719 nan 8.210 nan 0.000 0.436 82 A N 0.100 122.864 122.820 -0.094 0.000 2.590 82 A HA 0.660 4.980 4.320 -0.000 0.000 0.294 82 A C -1.360 176.296 177.584 0.119 0.000 1.046 82 A CA -0.532 51.508 52.037 0.004 0.000 0.684 82 A CB 0.809 19.751 19.000 -0.096 0.000 1.279 82 A HN 0.457 nan 8.150 nan 0.000 0.415 83 H N -1.532 117.596 119.070 0.097 0.000 3.094 83 H HA 0.738 5.294 4.556 -0.000 0.000 0.346 83 H C -0.242 175.196 175.328 0.183 0.000 1.238 83 H CA -0.141 55.980 56.048 0.121 0.000 1.209 83 H CB 0.739 30.509 29.762 0.013 0.000 1.911 83 H HN 0.961 nan 8.280 nan 0.000 0.540 84 T N -0.398 114.310 114.554 0.256 0.000 2.849 84 T HA 0.447 4.797 4.350 -0.000 0.000 0.276 84 T C 0.217 175.042 174.700 0.208 0.000 0.971 84 T CA -1.118 61.074 62.100 0.154 0.000 0.949 84 T CB 1.023 70.026 68.868 0.224 0.000 1.093 84 T HN 0.654 nan 8.240 nan 0.000 0.545 85 K N -0.178 120.316 120.400 0.157 0.000 2.102 85 K HA 0.539 4.859 4.320 -0.000 0.000 0.244 85 K C -0.578 176.161 176.600 0.232 0.000 1.021 85 K CA -0.814 55.586 56.287 0.187 0.000 0.913 85 K CB 0.585 33.158 32.500 0.122 0.000 1.062 85 K HN 0.325 nan 8.250 nan 0.000 0.485 86 V N 3.101 123.157 119.914 0.236 0.000 2.498 86 V HA 0.240 4.360 4.120 -0.000 0.000 0.279 86 V C 0.165 176.376 176.094 0.194 0.000 1.048 86 V CA -0.328 62.133 62.300 0.269 0.000 0.967 86 V CB 0.143 32.180 31.823 0.356 0.000 0.988 86 V HN 0.559 nan 8.190 nan 0.000 0.473 87 I N 1.888 122.574 120.570 0.193 0.000 2.740 87 I HA 0.983 5.153 4.170 -0.000 0.000 0.303 87 I C 0.399 176.561 176.117 0.074 0.000 1.044 87 I CA -0.649 60.730 61.300 0.131 0.000 1.064 87 I CB 2.173 40.263 38.000 0.150 0.000 1.249 87 I HN 0.590 nan 8.210 nan 0.000 0.433 88 G N 1.754 110.510 108.800 -0.073 0.000 2.642 88 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 88 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 88 G C -0.094 174.423 174.900 -0.639 0.000 1.345 88 G CA -0.784 44.124 45.100 -0.320 0.000 1.043 88 G HN 1.012 nan 8.290 nan 0.000 0.528 89 G N -1.750 106.592 108.800 -0.763 0.000 2.265 89 G HA2 0.482 4.441 3.960 -0.000 0.000 0.240 89 G HA3 0.482 4.441 3.960 -0.000 0.000 0.240 89 G C 1.257 176.042 174.900 -0.191 0.000 1.270 89 G CA 0.912 45.699 45.100 -0.523 0.000 0.901 89 G HN 1.989 nan 8.290 nan 0.000 0.507 90 G N 1.481 110.244 108.800 -0.061 0.000 2.162 90 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 90 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 90 G C 0.273 175.176 174.900 0.004 0.000 0.976 90 G CA 0.806 45.901 45.100 -0.008 0.000 0.655 90 G HN 0.802 nan 8.290 nan 0.000 0.533 91 E N -0.561 119.645 120.200 0.011 0.000 2.285 91 E HA 0.774 5.124 4.350 -0.000 0.000 0.254 91 E C -0.204 176.441 176.600 0.076 0.000 1.011 91 E CA -0.337 56.084 56.400 0.035 0.000 0.873 91 E CB 1.435 31.149 29.700 0.023 0.000 1.229 91 E HN 0.155 nan 8.360 nan 0.000 0.422 92 T N 0.151 114.741 114.554 0.061 0.000 2.894 92 T HA 0.468 4.818 4.350 -0.000 0.000 0.309 92 T C -1.549 173.182 174.700 0.051 0.000 1.208 92 T CA -0.809 61.326 62.100 0.057 0.000 1.016 92 T CB 1.781 70.664 68.868 0.026 0.000 1.192 92 T HN 0.421 nan 8.240 nan 0.000 0.491 93 D N -0.239 120.190 120.400 0.048 0.000 2.602 93 D HA 0.697 5.337 4.640 -0.000 0.000 0.236 93 D C -1.304 174.997 176.300 0.001 0.000 1.209 93 D CA -0.230 53.791 54.000 0.035 0.000 0.831 93 D CB 1.995 42.836 40.800 0.069 0.000 1.478 93 D HN 0.477 nan 8.370 nan 0.000 0.438 94 S N 0.065 115.755 115.700 -0.017 0.000 2.570 94 S HA 0.757 5.227 4.470 -0.000 0.000 0.286 94 S C -1.472 173.109 174.600 -0.032 0.000 1.099 94 S CA -0.797 57.370 58.200 -0.055 0.000 0.913 94 S CB 1.978 65.135 63.200 -0.070 0.000 1.085 94 S HN 0.405 nan 8.310 nan 0.000 0.480 95 V N 1.919 121.814 119.914 -0.032 0.000 2.733 95 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 95 V C -1.263 174.877 176.094 0.077 0.000 1.084 95 V CA -0.094 62.231 62.300 0.041 0.000 0.905 95 V CB 2.123 34.013 31.823 0.112 0.000 1.010 95 V HN 0.985 nan 8.190 nan 0.000 0.424 96 T N 7.786 122.391 114.554 0.085 0.000 2.807 96 T HA 0.743 5.093 4.350 -0.000 0.000 0.279 96 T C -0.781 174.031 174.700 0.187 0.000 0.993 96 T CA -0.133 62.000 62.100 0.056 0.000 0.970 96 T CB 0.972 69.820 68.868 -0.033 0.000 0.950 96 T HN 0.692 nan 8.240 nan 0.000 0.441 97 F N -0.580 119.407 119.950 0.061 0.000 2.611 97 F HA 0.643 5.170 4.527 -0.000 0.000 0.324 97 F C -0.439 175.394 175.800 0.054 0.000 1.061 97 F CA -1.589 56.446 58.000 0.057 0.000 0.954 97 F CB 0.908 39.951 39.000 0.072 0.000 1.301 97 F HN 0.273 nan 8.300 nan 0.000 0.482 98 D N 1.725 122.222 120.400 0.162 0.000 2.317 98 D HA 0.149 4.789 4.640 -0.000 0.000 0.252 98 D C 1.169 177.522 176.300 0.087 0.000 1.174 98 D CA 0.012 54.047 54.000 0.059 0.000 0.866 98 D CB 2.456 43.298 40.800 0.071 0.000 1.127 98 D HN 0.477 nan 8.370 nan 0.000 0.467 99 V N 2.724 122.621 119.914 -0.028 0.000 2.720 99 V HA -0.248 3.872 4.120 -0.000 0.000 0.256 99 V C 2.269 178.383 176.094 0.034 0.000 1.082 99 V CA 1.651 63.939 62.300 -0.021 0.000 1.101 99 V CB -0.523 31.260 31.823 -0.067 0.000 0.693 99 V HN 0.554 nan 8.190 nan 0.000 0.479 100 S N -0.164 115.558 115.700 0.038 0.000 2.500 100 S HA -0.167 4.303 4.470 -0.000 0.000 0.239 100 S C 1.657 176.292 174.600 0.059 0.000 0.989 100 S CA 0.905 59.132 58.200 0.044 0.000 0.951 100 S CB -0.360 62.861 63.200 0.036 0.000 0.759 100 S HN 0.642 nan 8.310 nan 0.000 0.523 101 K N 0.536 120.984 120.400 0.079 0.000 2.487 101 K HA 0.252 4.572 4.320 -0.000 0.000 0.192 101 K C -0.125 176.499 176.600 0.041 0.000 1.027 101 K CA 0.169 56.497 56.287 0.070 0.000 1.054 101 K CB -0.065 32.485 32.500 0.084 0.000 0.824 101 K HN 0.401 nan 8.250 nan 0.000 0.510 102 L N 0.885 122.122 121.223 0.023 0.000 2.317 102 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 102 L C -0.332 176.611 176.870 0.122 0.000 1.024 102 L CA -0.936 53.897 54.840 -0.012 0.000 0.810 102 L CB 1.663 43.640 42.059 -0.136 0.000 1.240 102 L HN -0.099 nan 8.230 nan 0.000 0.427 103 A N 2.535 125.513 122.820 0.264 0.000 2.271 103 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 103 A C 0.137 177.853 177.584 0.221 0.000 1.245 103 A CA -0.495 51.661 52.037 0.199 0.000 0.857 103 A CB 1.090 20.188 19.000 0.163 0.000 1.175 103 A HN 0.786 nan 8.150 nan 0.000 0.512 104 A N 1.606 124.508 122.820 0.138 0.000 2.462 104 A HA 0.531 4.851 4.320 -0.000 0.000 0.243 104 A C 1.511 179.138 177.584 0.071 0.000 1.076 104 A CA 0.732 52.834 52.037 0.108 0.000 0.773 104 A CB -0.272 18.771 19.000 0.070 0.000 1.010 104 A HN 2.686 nan 8.150 nan 0.000 0.493 105 G N 0.310 109.136 108.800 0.044 0.000 2.213 105 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.236 105 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.236 105 G C 0.175 175.057 174.900 -0.030 0.000 0.991 105 G CA 0.417 45.523 45.100 0.010 0.000 0.629 105 G HN 0.833 nan 8.290 nan 0.000 0.517 106 E N 0.860 121.029 120.200 -0.053 0.000 2.202 106 E HA 0.579 4.929 4.350 -0.000 0.000 0.272 106 E C -1.353 175.017 176.600 -0.384 0.000 0.951 106 E CA -0.596 55.668 56.400 -0.226 0.000 0.813 106 E CB 1.537 31.073 29.700 -0.274 0.000 1.151 106 E HN 0.184 nan 8.360 nan 0.000 0.398 107 D N 1.678 121.803 120.400 -0.459 0.000 2.362 107 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 107 D C -1.112 174.877 176.300 -0.518 0.000 1.050 107 D CA -0.421 53.358 54.000 -0.369 0.000 0.839 107 D CB 0.683 41.400 40.800 -0.137 0.000 1.283 107 D HN 0.258 nan 8.370 nan 0.000 0.477 108 Y N 0.327 120.648 120.300 0.034 0.000 2.387 108 Y HA 0.593 5.143 4.550 0.000 0.000 0.336 108 Y C 0.589 176.518 175.900 0.049 0.000 1.067 108 Y CA -0.946 57.179 58.100 0.041 0.000 1.114 108 Y CB 1.867 40.357 38.460 0.050 0.000 1.208 108 Y HN 0.302 nan 8.280 nan 0.000 0.458 109 A N 2.991 125.926 122.820 0.191 0.000 2.324 109 A HA 0.759 5.079 4.320 -0.000 0.000 0.330 109 A C -1.640 176.062 177.584 0.197 0.000 1.165 109 A CA -0.626 51.490 52.037 0.131 0.000 0.813 109 A CB 0.280 19.348 19.000 0.113 0.000 1.197 109 A HN 0.714 nan 8.150 nan 0.000 0.484 110 Y N -0.018 120.325 120.300 0.072 0.000 2.499 110 Y HA 0.838 5.388 4.550 -0.000 0.000 0.347 110 Y C -0.838 175.090 175.900 0.047 0.000 0.987 110 Y CA -2.225 55.716 58.100 -0.266 0.000 1.044 110 Y CB 0.940 39.086 38.460 -0.524 0.000 1.245 110 Y HN 0.814 nan 8.280 nan 0.000 0.461 111 F N -0.042 119.931 119.950 0.038 0.000 3.016 111 F HA 0.733 5.260 4.527 0.000 0.000 0.324 111 F C -1.554 174.455 175.800 0.348 0.000 1.196 111 F CA -2.072 56.082 58.000 0.257 0.000 0.929 111 F CB 0.833 39.927 39.000 0.156 0.000 1.440 111 F HN 0.810 nan 8.300 nan 0.000 0.505 112 C N 1.465 121.085 119.300 0.534 0.000 2.369 112 C HA 0.655 5.115 4.460 -0.000 0.000 0.322 112 C C 0.946 176.226 174.990 0.483 0.000 1.258 112 C CA 0.327 59.589 59.018 0.405 0.000 1.487 112 C CB 0.537 28.456 27.740 0.298 0.000 2.165 112 C HN 0.917 nan 8.230 nan 0.000 0.483 113 S N 3.796 119.719 115.700 0.372 0.000 2.575 113 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 113 S C 0.177 174.798 174.600 0.035 0.000 0.966 113 S CA -0.273 58.104 58.200 0.295 0.000 0.911 113 S CB -0.311 63.064 63.200 0.292 0.000 0.780 113 S HN 0.781 nan 8.310 nan 0.000 0.514 114 F N 4.278 124.107 119.950 -0.202 0.000 2.608 114 F HA 0.281 4.808 4.527 -0.000 0.000 0.380 114 F C -2.484 172.912 175.800 -0.674 0.000 1.083 114 F CA -2.155 55.423 58.000 -0.705 0.000 1.266 114 F CB -0.019 38.612 39.000 -0.616 0.000 1.076 114 F HN -0.017 nan 8.300 nan 0.000 0.574 115 P HA -0.022 nan 4.420 nan 0.000 0.252 115 P C 0.481 177.763 177.300 -0.030 0.000 1.136 115 P CA 2.139 64.989 63.100 -0.416 0.000 0.778 115 P CB -0.159 31.225 31.700 -0.526 0.000 0.722 116 G N 2.460 111.361 108.800 0.168 0.000 2.205 116 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.261 116 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.261 116 G C 1.092 176.238 174.900 0.411 0.000 0.980 116 G CA 0.412 45.709 45.100 0.329 0.000 0.632 116 G HN 0.652 nan 8.290 nan 0.000 0.533 117 H N -0.425 118.802 119.070 0.261 0.000 2.389 117 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 117 H C 2.563 177.960 175.328 0.115 0.000 1.081 117 H CA 1.413 57.560 56.048 0.165 0.000 1.345 117 H CB -0.255 29.625 29.762 0.196 0.000 1.393 117 H HN 0.725 nan 8.280 nan 0.000 0.520 118 F N 1.552 121.614 119.950 0.186 0.000 2.225 118 F HA -0.211 4.316 4.527 -0.000 0.000 0.302 118 F C 2.393 178.217 175.800 0.039 0.000 1.068 118 F CA 0.720 58.788 58.000 0.113 0.000 1.327 118 F CB -0.974 38.038 39.000 0.019 0.000 1.043 118 F HN 0.011 nan 8.300 nan 0.000 0.506 119 A N 0.968 123.252 122.820 -0.893 0.000 1.940 119 A HA -0.061 4.258 4.320 -0.000 0.000 0.219 119 A C 2.091 179.490 177.584 -0.309 0.000 1.176 119 A CA 1.997 53.597 52.037 -0.728 0.000 0.631 119 A CB -0.654 17.991 19.000 -0.590 0.000 0.814 119 A HN 0.455 nan 8.150 nan 0.000 0.446 120 L N -2.085 119.020 121.223 -0.197 0.000 2.609 120 L HA 0.315 4.655 4.340 -0.000 0.000 0.230 120 L C 0.788 177.605 176.870 -0.088 0.000 1.064 120 L CA 0.582 55.344 54.840 -0.130 0.000 0.873 120 L CB -0.781 41.194 42.059 -0.139 0.000 1.139 120 L HN 0.376 nan 8.230 nan 0.000 0.490 121 M N 1.444 120.991 119.600 -0.089 0.000 2.754 121 M HA 0.264 4.744 4.480 -0.000 0.000 0.327 121 M C -0.232 176.213 176.300 0.242 0.000 1.288 121 M CA 0.199 55.435 55.300 -0.107 0.000 1.324 121 M CB 0.562 32.846 32.600 -0.527 0.000 1.169 121 M HN -0.129 nan 8.290 nan 0.000 0.494 122 K N 1.586 122.137 120.400 0.251 0.000 2.498 122 K HA 0.863 5.183 4.320 -0.000 0.000 0.254 122 K C -1.236 175.328 176.600 -0.060 0.000 0.933 122 K CA -0.249 56.130 56.287 0.153 0.000 0.806 122 K CB 2.694 35.230 32.500 0.060 0.000 1.301 122 K HN 0.667 nan 8.250 nan 0.000 0.432 123 G N 0.355 108.867 108.800 -0.480 0.000 2.608 123 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 123 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 123 G C -1.421 173.008 174.900 -0.784 0.000 1.425 123 G CA -0.486 44.141 45.100 -0.789 0.000 0.787 123 G HN 0.421 nan 8.290 nan 0.000 0.484 124 V N -1.318 118.392 119.914 -0.340 0.000 2.513 124 V HA 0.848 4.968 4.120 -0.000 0.000 0.299 124 V C -0.122 176.126 176.094 0.256 0.000 1.035 124 V CA -1.018 61.268 62.300 -0.023 0.000 0.889 124 V CB 1.232 33.070 31.823 0.024 0.000 0.988 124 V HN 0.908 nan 8.190 nan 0.000 0.440 125 L N 4.830 126.270 121.223 0.361 0.000 2.325 125 L HA 0.828 5.168 4.340 -0.000 0.000 0.278 125 L C -0.314 176.721 176.870 0.274 0.000 1.023 125 L CA -0.422 54.628 54.840 0.351 0.000 0.811 125 L CB 1.598 43.879 42.059 0.370 0.000 1.249 125 L HN 1.018 nan 8.230 nan 0.000 0.431 126 K N 3.705 124.215 120.400 0.184 0.000 2.508 126 K HA 0.505 4.825 4.320 -0.000 0.000 0.260 126 K C -1.677 174.979 176.600 0.094 0.000 0.949 126 K CA -1.046 55.345 56.287 0.174 0.000 0.834 126 K CB 2.043 34.618 32.500 0.124 0.000 1.365 126 K HN 0.389 nan 8.250 nan 0.000 0.437 127 L N 1.815 123.100 121.223 0.104 0.000 2.305 127 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 127 L C -0.799 176.097 176.870 0.044 0.000 1.085 127 L CA -0.302 54.567 54.840 0.049 0.000 0.813 127 L CB 1.569 43.673 42.059 0.075 0.000 1.157 127 L HN 0.599 nan 8.230 nan 0.000 0.436 128 V N 4.668 124.597 119.914 0.026 0.000 3.046 128 V HA 0.811 4.931 4.120 -0.000 0.000 0.316 128 V C -1.190 174.920 176.094 0.027 0.000 1.104 128 V CA -0.194 62.124 62.300 0.031 0.000 1.006 128 V CB 2.214 34.057 31.823 0.033 0.000 1.058 128 V HN 1.059 nan 8.190 nan 0.000 0.440 129 D N 0.000 120.416 120.400 0.027 0.000 6.856 129 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 129 D CA 0.000 54.014 54.000 0.023 0.000 0.868 129 D CB 0.000 40.813 40.800 0.021 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683