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 3in0_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTPPGHSAL QKGTLTLK 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 0.000 177.510 177.584 -0.123 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 1 A CB 0.000 18.899 19.000 -0.169 0.000 0.831 2 E N 0.277 120.421 120.200 -0.093 0.000 2.491 2 E HA 0.329 4.680 4.350 0.003 0.000 0.250 2 E C 0.427 176.948 176.600 -0.132 0.000 1.061 2 E CA 0.821 57.181 56.400 -0.066 0.000 0.942 2 E CB -0.628 29.042 29.700 -0.050 0.000 0.957 2 E HN 1.477 nan 8.360 nan 0.000 0.480 3 c N 2.491 121.038 118.600 -0.088 0.000 4.593 3 c HA -0.191 4.381 4.570 0.003 0.000 0.263 3 c C 0.546 174.103 174.090 -0.889 0.000 1.378 3 c CA 0.732 56.942 56.329 -0.198 0.000 1.666 3 c CB -3.164 39.259 42.510 -0.144 0.000 1.603 3 c HN 0.844 nan 8.230 nan 0.000 0.704 4 S N -1.568 113.590 115.700 -0.904 0.000 2.607 4 S HA 0.837 5.308 4.470 0.003 0.000 0.273 4 S C -1.257 172.915 174.600 -0.713 0.000 1.148 4 S CA 0.038 57.607 58.200 -1.052 0.000 0.833 4 S CB 2.417 65.274 63.200 -0.571 0.000 1.130 4 S HN 1.598 nan 8.310 nan 0.000 0.470 5 V N 1.851 121.424 119.914 -0.568 0.000 2.789 5 V HA 0.424 4.545 4.120 0.003 0.000 0.300 5 V C -2.047 173.867 176.094 -0.301 0.000 1.184 5 V CA -0.618 61.512 62.300 -0.283 0.000 0.930 5 V CB 1.927 33.696 31.823 -0.090 0.000 1.041 5 V HN 1.072 nan 8.190 nan 0.000 0.430 6 D N 6.829 127.098 120.400 -0.219 0.000 2.264 6 D HA 0.460 5.102 4.640 0.003 0.000 0.250 6 D C -0.186 176.000 176.300 -0.190 0.000 1.113 6 D CA 0.079 53.958 54.000 -0.201 0.000 0.871 6 D CB 2.832 43.551 40.800 -0.135 0.000 1.167 6 D HN 0.563 nan 8.370 nan 0.000 0.447 7 I N 0.304 120.740 120.570 -0.224 0.000 2.892 7 I HA 0.192 4.364 4.170 0.003 0.000 0.306 7 I C -1.244 174.817 176.117 -0.093 0.000 1.078 7 I CA -0.807 60.369 61.300 -0.207 0.000 1.032 7 I CB 2.418 40.174 38.000 -0.407 0.000 1.229 7 I HN 0.121 nan 8.210 nan 0.000 0.435 8 Q N 3.342 123.144 119.800 0.004 0.000 2.331 8 Q HA 0.542 4.883 4.340 0.003 0.000 0.267 8 Q C -0.621 175.568 176.000 0.315 0.000 1.006 8 Q CA -0.655 55.224 55.803 0.127 0.000 0.818 8 Q CB 2.185 30.984 28.738 0.102 0.000 1.276 8 Q HN 0.797 nan 8.270 nan 0.000 0.450 9 G N 2.069 111.058 108.800 0.316 0.000 2.388 9 G HA2 0.505 4.467 3.960 0.003 0.000 0.330 9 G HA3 0.505 4.467 3.960 0.003 0.000 0.330 9 G C -0.655 174.224 174.900 -0.036 0.000 1.142 9 G CA -0.324 44.886 45.100 0.184 0.000 0.908 9 G HN 0.694 nan 8.290 nan 0.000 0.473 10 N N -0.323 118.341 118.700 -0.059 0.000 3.455 10 N HA 0.308 5.050 4.740 0.003 0.000 0.358 10 N C -0.014 175.499 175.510 0.004 0.000 1.580 10 N CA -0.731 52.271 53.050 -0.081 0.000 0.692 10 N CB 0.592 39.099 38.487 0.033 0.000 1.978 10 N HN 0.144 nan 8.380 nan 0.000 0.651 11 D N -1.036 119.417 120.400 0.089 0.000 2.333 11 D HA 0.003 4.645 4.640 0.003 0.000 0.208 11 D C 0.662 176.983 176.300 0.035 0.000 0.984 11 D CA 0.704 54.761 54.000 0.095 0.000 0.873 11 D CB 0.110 40.970 40.800 0.100 0.000 0.935 11 D HN 0.437 nan 8.370 nan 0.000 0.521 12 Q N -0.305 119.504 119.800 0.015 0.000 2.403 12 Q HA 0.138 4.479 4.340 0.003 0.000 0.203 12 Q C 1.010 176.964 176.000 -0.077 0.000 0.932 12 Q CA -0.126 55.664 55.803 -0.022 0.000 0.945 12 Q CB 0.499 29.229 28.738 -0.014 0.000 1.045 12 Q HN 0.270 nan 8.270 nan 0.000 0.511 13 M N 0.353 119.902 119.600 -0.085 0.000 2.899 13 M HA -0.253 4.229 4.480 0.003 0.000 0.195 13 M C -1.097 174.999 176.300 -0.341 0.000 0.603 13 M CA 0.864 56.012 55.300 -0.253 0.000 0.712 13 M CB -0.755 31.633 32.600 -0.354 0.000 2.569 13 M HN 0.334 nan 8.290 nan 0.000 0.406 14 Q N -0.368 119.294 119.800 -0.229 0.000 2.257 14 Q HA 0.733 5.075 4.340 0.003 0.000 0.262 14 Q C -0.699 175.216 176.000 -0.140 0.000 0.997 14 Q CA -0.714 54.977 55.803 -0.187 0.000 0.873 14 Q CB 1.214 29.920 28.738 -0.052 0.000 1.312 14 Q HN 0.147 nan 8.270 nan 0.000 0.450 15 F N 1.918 121.841 119.950 -0.046 0.000 2.425 15 F HA 0.227 4.755 4.527 0.003 0.000 0.331 15 F C 0.658 176.492 175.800 0.057 0.000 1.085 15 F CA -1.799 56.218 58.000 0.027 0.000 1.028 15 F CB 1.140 40.226 39.000 0.142 0.000 1.177 15 F HN 0.627 nan 8.300 nan 0.000 0.487 16 N N 0.564 119.429 118.700 0.276 0.000 2.802 16 N HA 0.129 4.870 4.740 0.003 0.000 0.288 16 N C -0.503 175.092 175.510 0.142 0.000 1.268 16 N CA 0.028 53.172 53.050 0.156 0.000 1.035 16 N CB 0.375 38.921 38.487 0.099 0.000 1.353 16 N HN 0.533 nan 8.380 nan 0.000 0.522 17 T N -0.590 114.094 114.554 0.217 0.000 3.230 17 T HA 0.222 4.573 4.350 0.003 0.000 0.390 17 T C -1.293 173.645 174.700 0.396 0.000 1.761 17 T CA -0.692 61.548 62.100 0.235 0.000 1.129 17 T CB -0.180 68.785 68.868 0.161 0.000 1.583 17 T HN 0.423 nan 8.240 nan 0.000 0.480 18 N N 1.813 120.710 118.700 0.329 0.000 2.143 18 N HA 0.578 5.319 4.740 0.003 0.000 0.222 18 N C -0.165 175.544 175.510 0.331 0.000 1.264 18 N CA -0.231 52.989 53.050 0.284 0.000 0.897 18 N CB 1.436 39.993 38.487 0.117 0.000 1.092 18 N HN 0.712 nan 8.380 nan 0.000 0.516 19 A N 0.528 123.574 122.820 0.377 0.000 2.449 19 A HA 0.775 5.096 4.320 0.003 0.000 0.302 19 A C -1.403 176.346 177.584 0.274 0.000 1.048 19 A CA -0.594 51.643 52.037 0.333 0.000 0.708 19 A CB 1.322 20.431 19.000 0.182 0.000 1.274 19 A HN 0.170 nan 8.150 nan 0.000 0.410 20 I N 0.864 121.574 120.570 0.232 0.000 2.545 20 I HA 0.366 4.537 4.170 0.003 0.000 0.292 20 I C -0.211 175.933 176.117 0.046 0.000 1.040 20 I CA -0.385 60.961 61.300 0.076 0.000 1.068 20 I CB 2.731 40.698 38.000 -0.055 0.000 1.251 20 I HN 0.602 nan 8.210 nan 0.000 0.424 21 T N 5.257 119.833 114.554 0.038 0.000 2.771 21 T HA 0.471 4.823 4.350 0.003 0.000 0.291 21 T C -0.462 174.195 174.700 -0.072 0.000 0.954 21 T CA -0.297 61.818 62.100 0.024 0.000 1.045 21 T CB 0.993 69.902 68.868 0.068 0.000 0.917 21 T HN 0.181 nan 8.240 nan 0.000 0.484 22 V N 4.015 123.854 119.914 -0.125 0.000 2.483 22 V HA 0.309 4.431 4.120 0.003 0.000 0.297 22 V C -0.408 175.659 176.094 -0.045 0.000 1.027 22 V CA -0.991 61.169 62.300 -0.235 0.000 0.855 22 V CB 1.956 33.531 31.823 -0.413 0.000 0.995 22 V HN 0.771 nan 8.190 nan 0.000 0.424 23 D N 3.422 123.840 120.400 0.031 0.000 2.295 23 D HA 0.233 4.874 4.640 0.003 0.000 0.248 23 D C 1.048 177.365 176.300 0.029 0.000 1.154 23 D CA -0.133 53.889 54.000 0.038 0.000 0.857 23 D CB 1.637 42.468 40.800 0.051 0.000 1.117 23 D HN 0.434 nan 8.370 nan 0.000 0.468 24 K N 1.061 121.475 120.400 0.023 0.000 2.228 24 K HA -0.173 4.149 4.320 0.003 0.000 0.205 24 K C 1.647 178.260 176.600 0.021 0.000 1.045 24 K CA 1.378 57.679 56.287 0.024 0.000 0.931 24 K CB 0.152 32.668 32.500 0.026 0.000 0.727 24 K HN 0.410 nan 8.250 nan 0.000 0.458 25 S N -0.454 115.258 115.700 0.020 0.000 2.489 25 S HA -0.022 4.449 4.470 0.003 0.000 0.228 25 S C 0.908 175.514 174.600 0.010 0.000 0.995 25 S CA -0.085 58.123 58.200 0.013 0.000 0.934 25 S CB -0.362 62.844 63.200 0.011 0.000 0.771 25 S HN 0.162 nan 8.310 nan 0.000 0.522 26 c N 2.983 121.595 118.600 0.020 0.000 2.627 26 c HA 0.353 4.925 4.570 0.003 0.000 0.404 26 c C 1.797 175.884 174.090 -0.004 0.000 1.340 26 c CA -0.356 55.981 56.329 0.014 0.000 1.758 26 c CB -0.068 42.480 42.510 0.064 0.000 2.501 26 c HN 0.568 nan 8.230 nan 0.000 0.588 27 K N 1.499 121.885 120.400 -0.023 0.000 2.062 27 K HA -0.048 4.273 4.320 0.003 0.000 0.205 27 K C 0.681 177.247 176.600 -0.056 0.000 1.051 27 K CA 1.462 57.732 56.287 -0.028 0.000 0.941 27 K CB 0.116 32.599 32.500 -0.028 0.000 0.719 27 K HN 0.726 nan 8.250 nan 0.000 0.440 28 Q N -1.412 118.332 119.800 -0.093 0.000 2.348 28 Q HA 0.461 4.802 4.340 0.003 0.000 0.271 28 Q C -1.503 174.364 176.000 -0.221 0.000 1.067 28 Q CA -0.663 55.036 55.803 -0.172 0.000 0.839 28 Q CB 1.952 30.591 28.738 -0.165 0.000 1.354 28 Q HN 0.060 nan 8.270 nan 0.000 0.447 29 F N -0.008 119.545 119.950 -0.662 0.000 2.540 29 F HA 0.613 5.141 4.527 0.002 0.000 0.317 29 F C -0.860 174.533 175.800 -0.677 0.000 1.104 29 F CA -0.280 57.296 58.000 -0.706 0.000 0.913 29 F CB 1.954 40.430 39.000 -0.873 0.000 1.170 29 F HN 0.381 nan 8.300 nan 0.000 0.450 30 T N 4.955 118.932 114.554 -0.963 0.000 2.856 30 T HA 0.660 5.012 4.350 0.003 0.000 0.283 30 T C -1.177 173.131 174.700 -0.655 0.000 1.008 30 T CA -0.557 61.182 62.100 -0.601 0.000 0.997 30 T CB 1.793 70.391 68.868 -0.449 0.000 0.992 30 T HN 0.335 nan 8.240 nan 0.000 0.454 31 V N 3.817 123.455 119.914 -0.461 0.000 2.555 31 V HA 0.481 4.603 4.120 0.003 0.000 0.302 31 V C -0.453 175.386 176.094 -0.424 0.000 1.038 31 V CA -1.108 60.838 62.300 -0.591 0.000 0.887 31 V CB 1.888 33.039 31.823 -1.121 0.000 0.991 31 V HN 0.780 nan 8.190 nan 0.000 0.434 32 N N 3.987 122.467 118.700 -0.367 0.000 2.501 32 N HA 0.436 5.177 4.740 0.003 0.000 0.245 32 N C -0.856 174.532 175.510 -0.203 0.000 0.974 32 N CA -0.334 52.577 53.050 -0.232 0.000 0.941 32 N CB 2.232 40.613 38.487 -0.177 0.000 1.122 32 N HN 0.588 nan 8.380 nan 0.000 0.507 33 L N 1.403 122.551 121.223 -0.125 0.000 2.292 33 L HA 0.407 4.749 4.340 0.003 0.000 0.284 33 L C 0.037 176.937 176.870 0.050 0.000 1.065 33 L CA 0.109 54.927 54.840 -0.036 0.000 0.806 33 L CB 1.036 43.140 42.059 0.075 0.000 1.175 33 L HN 0.282 nan 8.230 nan 0.000 0.431 34 S N 2.700 118.447 115.700 0.079 0.000 2.532 34 S HA 0.458 4.929 4.470 0.003 0.000 0.301 34 S C -1.106 173.629 174.600 0.224 0.000 1.083 34 S CA -0.390 57.885 58.200 0.125 0.000 1.025 34 S CB 0.832 64.075 63.200 0.073 0.000 1.056 34 S HN 0.654 nan 8.310 nan 0.000 0.494 35 H N 3.277 122.430 119.070 0.138 0.000 2.448 35 H HA 0.386 4.943 4.556 0.002 0.000 0.237 35 H C -2.796 172.600 175.328 0.114 0.000 1.391 35 H CA -2.218 53.931 56.048 0.169 0.000 1.477 35 H CB 0.278 30.141 29.762 0.168 0.000 1.520 35 H HN 0.323 nan 8.280 nan 0.000 0.502 36 P HA 0.176 nan 4.420 nan 0.000 0.273 36 P C 0.758 178.223 177.300 0.274 0.000 1.252 36 P CA 1.170 64.396 63.100 0.211 0.000 0.809 36 P CB 0.681 32.461 31.700 0.134 0.000 1.017 37 G N 0.214 109.110 108.800 0.160 0.000 2.615 37 G HA2 -0.188 3.774 3.960 0.003 0.000 0.218 37 G HA3 -0.188 3.774 3.960 0.003 0.000 0.218 37 G C -0.651 174.301 174.900 0.088 0.000 1.339 37 G CA -0.088 45.093 45.100 0.135 0.000 0.884 37 G HN 0.597 nan 8.290 nan 0.000 0.559 38 N N -0.462 118.275 118.700 0.061 0.000 2.651 38 N HA 0.481 5.222 4.740 0.003 0.000 0.277 38 N C -0.797 174.708 175.510 -0.010 0.000 1.787 38 N CA -0.218 52.837 53.050 0.008 0.000 0.818 38 N CB 0.697 39.192 38.487 0.013 0.000 1.316 38 N HN 0.547 nan 8.380 nan 0.000 0.503 39 L N 0.667 121.868 121.223 -0.036 0.000 2.362 39 L HA 0.687 5.028 4.340 0.003 0.000 0.275 39 L C -2.228 174.563 176.870 -0.133 0.000 0.998 39 L CA -1.928 52.888 54.840 -0.040 0.000 0.820 39 L CB 2.345 44.422 42.059 0.031 0.000 1.270 39 L HN 0.004 nan 8.230 nan 0.000 0.415 40 P HA 0.063 nan 4.420 nan 0.000 0.286 40 P C 0.178 177.432 177.300 -0.077 0.000 1.293 40 P CA -0.595 62.449 63.100 -0.093 0.000 0.770 40 P CB 0.677 32.353 31.700 -0.041 0.000 1.206 41 K N 1.118 121.492 120.400 -0.043 0.000 2.211 41 K HA -0.154 4.168 4.320 0.003 0.000 0.203 41 K C 1.363 177.994 176.600 0.052 0.000 1.050 41 K CA 1.564 57.858 56.287 0.012 0.000 0.945 41 K CB -0.474 32.045 32.500 0.030 0.000 0.732 41 K HN 0.428 nan 8.250 nan 0.000 0.451 42 N N 0.393 119.116 118.700 0.038 0.000 2.354 42 N HA -0.100 4.642 4.740 0.003 0.000 0.179 42 N C 1.543 177.096 175.510 0.071 0.000 1.021 42 N CA 1.043 54.130 53.050 0.060 0.000 0.887 42 N CB 0.031 38.539 38.487 0.035 0.000 0.974 42 N HN 0.059 nan 8.380 nan 0.000 0.437 43 V N -0.013 119.928 119.914 0.045 0.000 2.922 43 V HA 0.204 4.326 4.120 0.003 0.000 0.242 43 V C 1.093 177.217 176.094 0.050 0.000 1.094 43 V CA 0.784 63.111 62.300 0.044 0.000 1.106 43 V CB -0.043 31.797 31.823 0.028 0.000 0.799 43 V HN 0.314 nan 8.190 nan 0.000 0.474 44 M N 0.648 120.271 119.600 0.038 0.000 3.731 44 M HA 0.531 5.013 4.480 0.003 0.000 0.442 44 M C 0.262 176.526 176.300 -0.060 0.000 1.776 44 M CA -0.196 55.118 55.300 0.023 0.000 0.646 44 M CB 0.431 33.054 32.600 0.038 0.000 1.439 44 M HN 0.124 nan 8.290 nan 0.000 0.523 45 G N 0.629 109.431 108.800 0.003 0.000 2.491 45 G HA2 0.380 4.342 3.960 0.003 0.000 0.238 45 G HA3 0.380 4.342 3.960 0.003 0.000 0.238 45 G C -0.965 173.976 174.900 0.068 0.000 1.277 45 G CA 0.006 45.143 45.100 0.062 0.000 0.851 45 G HN 0.612 nan 8.290 nan 0.000 0.573 46 H N 0.307 119.562 119.070 0.308 0.000 2.768 46 H HA 0.436 4.994 4.556 0.002 0.000 0.371 46 H C -0.039 175.472 175.328 0.305 0.000 1.151 46 H CA -0.920 55.296 56.048 0.279 0.000 1.165 46 H CB 2.277 32.184 29.762 0.242 0.000 1.722 46 H HN 0.716 nan 8.280 nan 0.000 0.543 47 N N 0.241 119.222 118.700 0.469 0.000 2.629 47 N HA 0.296 5.038 4.740 0.003 0.000 0.279 47 N C -1.631 174.208 175.510 0.549 0.000 1.344 47 N CA -1.014 52.291 53.050 0.425 0.000 0.789 47 N CB 1.817 40.487 38.487 0.305 0.000 1.508 47 N HN 0.605 nan 8.380 nan 0.000 0.516 48 W N 0.792 122.238 121.300 0.242 0.000 2.619 48 W HA 0.718 5.379 4.660 0.002 0.000 0.327 48 W C -1.977 174.570 176.519 0.047 0.000 1.027 48 W CA -0.542 56.900 57.345 0.161 0.000 1.233 48 W CB 1.264 30.736 29.460 0.020 0.000 1.370 48 W HN 0.388 nan 8.180 nan 0.000 0.453 49 V N 7.088 126.668 119.914 -0.556 0.000 2.735 49 V HA 0.533 4.655 4.120 0.003 0.000 0.310 49 V C -0.967 174.372 176.094 -1.257 0.000 1.061 49 V CA -1.063 60.819 62.300 -0.695 0.000 0.913 49 V CB 1.522 33.020 31.823 -0.542 0.000 1.005 49 V HN 0.490 nan 8.190 nan 0.000 0.428 50 L N 3.330 124.043 121.223 -0.851 0.000 2.334 50 L HA 0.976 5.318 4.340 0.003 0.000 0.273 50 L C -0.073 176.610 176.870 -0.311 0.000 1.013 50 L CA 0.619 55.039 54.840 -0.701 0.000 0.816 50 L CB 1.976 43.624 42.059 -0.685 0.000 1.278 50 L HN 1.068 nan 8.230 nan 0.000 0.431 51 S N 0.680 116.323 115.700 -0.095 0.000 2.656 51 S HA 0.441 4.913 4.470 0.003 0.000 0.265 51 S C -0.627 174.116 174.600 0.238 0.000 1.110 51 S CA -0.239 58.029 58.200 0.114 0.000 0.821 51 S CB 0.308 63.639 63.200 0.217 0.000 1.099 51 S HN 1.036 nan 8.310 nan 0.000 0.471 52 T N -0.205 114.471 114.554 0.203 0.000 2.856 52 T HA 0.606 4.957 4.350 0.003 0.000 0.306 52 T C 1.739 176.475 174.700 0.060 0.000 1.062 52 T CA -0.016 62.145 62.100 0.102 0.000 1.083 52 T CB 0.575 69.457 68.868 0.023 0.000 0.984 52 T HN 1.698 nan 8.240 nan 0.000 0.542 53 A N 1.934 124.746 122.820 -0.012 0.000 1.972 53 A HA 0.171 4.493 4.320 0.003 0.000 0.219 53 A C 2.643 180.207 177.584 -0.034 0.000 1.169 53 A CA 1.784 53.812 52.037 -0.014 0.000 0.635 53 A CB -1.489 17.485 19.000 -0.043 0.000 0.810 53 A HN 1.257 nan 8.150 nan 0.000 0.446 54 A N 0.207 123.005 122.820 -0.037 0.000 1.858 54 A HA -0.192 4.129 4.320 0.003 0.000 0.216 54 A C 1.749 179.314 177.584 -0.033 0.000 1.190 54 A CA 1.839 53.853 52.037 -0.038 0.000 0.617 54 A CB -0.609 18.370 19.000 -0.035 0.000 0.827 54 A HN 0.439 nan 8.150 nan 0.000 0.443 55 D N -0.796 119.601 120.400 -0.005 0.000 2.264 55 D HA -0.118 4.524 4.640 0.003 0.000 0.208 55 D C 1.774 178.061 176.300 -0.022 0.000 0.966 55 D CA 1.189 55.192 54.000 0.006 0.000 0.864 55 D CB -0.353 40.477 40.800 0.049 0.000 0.933 55 D HN 0.597 nan 8.370 nan 0.000 0.499 56 M N 0.557 120.124 119.600 -0.055 0.000 2.113 56 M HA -0.333 4.148 4.480 0.003 0.000 0.255 56 M C 2.018 178.088 176.300 -0.383 0.000 1.073 56 M CA 1.753 56.888 55.300 -0.275 0.000 1.091 56 M CB 0.004 32.401 32.600 -0.338 0.000 1.309 56 M HN -0.196 nan 8.290 nan 0.000 0.407 57 Q N 0.240 119.891 119.800 -0.247 0.000 2.224 57 Q HA -0.015 4.327 4.340 0.003 0.000 0.203 57 Q C 1.910 177.828 176.000 -0.136 0.000 0.970 57 Q CA 1.895 57.576 55.803 -0.203 0.000 0.865 57 Q CB -0.939 27.716 28.738 -0.139 0.000 0.922 57 Q HN 0.729 nan 8.270 nan 0.000 0.445 58 G N -0.805 107.939 108.800 -0.093 0.000 2.404 58 G HA2 -0.154 3.807 3.960 0.003 0.000 0.214 58 G HA3 -0.154 3.807 3.960 0.003 0.000 0.214 58 G C 1.456 176.339 174.900 -0.029 0.000 1.189 58 G CA 0.909 45.982 45.100 -0.046 0.000 0.789 58 G HN 0.296 nan 8.290 nan 0.000 0.533 59 V N 0.654 120.560 119.914 -0.013 0.000 2.295 59 V HA -0.168 3.954 4.120 0.003 0.000 0.246 59 V C 3.005 179.115 176.094 0.027 0.000 1.049 59 V CA 1.468 63.801 62.300 0.054 0.000 1.024 59 V CB -0.599 31.341 31.823 0.195 0.000 0.648 59 V HN 0.212 nan 8.190 nan 0.000 0.447 60 V N -0.148 119.708 119.914 -0.095 0.000 2.594 60 V HA -0.245 3.877 4.120 0.003 0.000 0.253 60 V C 2.492 178.555 176.094 -0.052 0.000 1.069 60 V CA 2.495 64.733 62.300 -0.105 0.000 1.082 60 V CB -0.741 30.910 31.823 -0.287 0.000 0.680 60 V HN 0.630 nan 8.190 nan 0.000 0.469 61 T N -0.625 113.898 114.554 -0.052 0.000 2.770 61 T HA -0.110 4.242 4.350 0.003 0.000 0.258 61 T C 1.556 176.258 174.700 0.004 0.000 1.039 61 T CA 1.349 63.432 62.100 -0.027 0.000 1.143 61 T CB -0.289 68.558 68.868 -0.034 0.000 0.866 61 T HN 0.437 nan 8.240 nan 0.000 0.428 62 D N 0.804 121.208 120.400 0.008 0.000 2.350 62 D HA 0.036 4.678 4.640 0.003 0.000 0.216 62 D C 2.051 178.374 176.300 0.038 0.000 0.968 62 D CA 0.585 54.597 54.000 0.019 0.000 0.894 62 D CB -0.437 40.373 40.800 0.016 0.000 0.909 62 D HN 0.482 nan 8.370 nan 0.000 0.520 63 G N 1.044 109.880 108.800 0.059 0.000 2.447 63 G HA2 -0.122 3.839 3.960 0.003 0.000 0.211 63 G HA3 -0.122 3.839 3.960 0.003 0.000 0.211 63 G C 1.612 176.620 174.900 0.181 0.000 1.184 63 G CA 0.524 45.687 45.100 0.104 0.000 0.813 63 G HN 0.251 nan 8.290 nan 0.000 0.540 64 M N 0.637 120.331 119.600 0.157 0.000 2.175 64 M HA 0.218 4.699 4.480 0.003 0.000 0.264 64 M C 2.511 178.928 176.300 0.195 0.000 1.063 64 M CA 1.646 57.093 55.300 0.244 0.000 1.119 64 M CB -0.483 32.154 32.600 0.061 0.000 1.377 64 M HN 0.150 nan 8.290 nan 0.000 0.415 65 A N -0.141 122.734 122.820 0.091 0.000 2.235 65 A HA 0.113 4.434 4.320 0.003 0.000 0.208 65 A C 2.158 179.758 177.584 0.027 0.000 1.172 65 A CA 1.034 53.101 52.037 0.050 0.000 0.786 65 A CB -0.470 18.545 19.000 0.026 0.000 0.804 65 A HN 0.534 nan 8.150 nan 0.000 0.479 66 S N -1.380 114.335 115.700 0.025 0.000 2.475 66 S HA 0.449 4.921 4.470 0.003 0.000 0.224 66 S C 0.916 175.461 174.600 -0.092 0.000 1.042 66 S CA 0.898 59.084 58.200 -0.023 0.000 0.935 66 S CB 0.119 63.309 63.200 -0.017 0.000 0.801 66 S HN 1.640 nan 8.310 nan 0.000 0.509 67 G N 0.670 109.369 108.800 -0.169 0.000 2.587 67 G HA2 -0.095 3.867 3.960 0.003 0.000 0.686 67 G HA3 -0.095 3.867 3.960 0.003 0.000 0.686 67 G C 0.046 174.464 174.900 -0.803 0.000 1.236 67 G CA -0.291 44.582 45.100 -0.377 0.000 0.820 67 G HN 0.289 nan 8.290 nan 0.000 0.645 68 L N 0.866 121.506 121.223 -0.972 0.000 1.990 68 L HA -0.061 4.281 4.340 0.003 0.000 0.213 68 L C 2.680 179.322 176.870 -0.381 0.000 1.072 68 L CA 3.523 57.874 54.840 -0.815 0.000 0.755 68 L CB -0.881 40.984 42.059 -0.324 0.000 0.889 68 L HN 0.941 nan 8.230 nan 0.000 0.432 69 D N -1.259 118.991 120.400 -0.250 0.000 2.170 69 D HA -0.259 4.382 4.640 0.003 0.000 0.193 69 D C 1.112 177.331 176.300 -0.134 0.000 1.004 69 D CA 1.631 55.544 54.000 -0.144 0.000 0.860 69 D CB -0.407 40.328 40.800 -0.108 0.000 0.931 69 D HN 0.224 nan 8.370 nan 0.000 0.448 70 K N 0.095 120.387 120.400 -0.179 0.000 2.576 70 K HA 0.109 4.431 4.320 0.003 0.000 0.209 70 K C -0.417 176.104 176.600 -0.132 0.000 1.049 70 K CA -0.211 56.000 56.287 -0.126 0.000 1.140 70 K CB 0.140 32.580 32.500 -0.100 0.000 0.871 70 K HN 0.058 nan 8.250 nan 0.000 0.479 71 D N 0.281 120.588 120.400 -0.156 0.000 2.811 71 D HA -0.226 4.415 4.640 0.003 0.000 0.231 71 D C -0.949 175.379 176.300 0.046 0.000 1.157 71 D CA 0.602 54.574 54.000 -0.047 0.000 0.716 71 D CB -1.721 39.070 40.800 -0.015 0.000 1.077 71 D HN 0.320 nan 8.370 nan 0.000 0.428 72 Y N -2.479 117.808 120.300 -0.021 0.000 3.001 72 Y HA -0.230 4.322 4.550 0.003 0.000 0.199 72 Y C 0.146 176.036 175.900 -0.016 0.000 1.320 72 Y CA 0.585 58.673 58.100 -0.020 0.000 0.974 72 Y CB -1.303 37.142 38.460 -0.026 0.000 1.291 72 Y HN 0.284 nan 8.280 nan 0.000 0.465 73 L N 0.272 121.525 121.223 0.049 0.000 2.614 73 L HA 0.253 4.594 4.340 0.003 0.000 0.264 73 L C -0.147 176.720 176.870 -0.005 0.000 0.940 73 L CA -0.946 53.905 54.840 0.018 0.000 0.903 73 L CB 1.828 43.850 42.059 -0.062 0.000 1.306 73 L HN 0.122 nan 8.230 nan 0.000 0.410 74 K N 4.112 124.521 120.400 0.015 0.000 2.472 74 K HA 0.140 4.461 4.320 0.003 0.000 0.280 74 K C -2.251 174.353 176.600 0.007 0.000 1.028 74 K CA -0.985 55.308 56.287 0.010 0.000 1.045 74 K CB 0.643 33.155 32.500 0.020 0.000 0.902 74 K HN 0.143 nan 8.250 nan 0.000 0.478 75 P HA -0.009 nan 4.420 nan 0.000 0.263 75 P C -1.101 176.212 177.300 0.021 0.000 1.195 75 P CA 0.462 63.567 63.100 0.008 0.000 0.762 75 P CB 0.330 32.033 31.700 0.004 0.000 0.799 76 D N -0.459 119.961 120.400 0.034 0.000 3.012 76 D HA -0.180 4.461 4.640 0.003 0.000 0.222 76 D C 0.024 176.348 176.300 0.040 0.000 1.167 76 D CA 0.995 55.019 54.000 0.040 0.000 0.854 76 D CB -1.934 38.884 40.800 0.030 0.000 1.107 76 D HN 0.453 nan 8.370 nan 0.000 0.421 77 D N 0.135 120.561 120.400 0.043 0.000 2.451 77 D HA 0.065 4.707 4.640 0.003 0.000 0.254 77 D C 0.735 177.067 176.300 0.054 0.000 1.204 77 D CA 0.438 54.466 54.000 0.046 0.000 0.896 77 D CB 0.676 41.507 40.800 0.051 0.000 1.136 77 D HN 0.080 nan 8.370 nan 0.000 0.499 78 S N 3.701 119.428 115.700 0.045 0.000 2.561 78 S HA -0.024 4.448 4.470 0.003 0.000 0.225 78 S C 1.618 176.247 174.600 0.049 0.000 0.977 78 S CA 0.226 58.453 58.200 0.045 0.000 0.926 78 S CB 0.289 63.511 63.200 0.036 0.000 0.769 78 S HN 0.497 nan 8.310 nan 0.000 0.533 79 R N 0.855 121.388 120.500 0.055 0.000 2.275 79 R HA 0.146 4.487 4.340 0.003 0.000 0.199 79 R C -0.045 176.298 176.300 0.071 0.000 0.989 79 R CA 0.089 56.227 56.100 0.063 0.000 1.016 79 R CB 0.018 30.357 30.300 0.065 0.000 0.918 79 R HN 0.187 nan 8.270 nan 0.000 0.473 80 V N 1.437 121.394 119.914 0.073 0.000 2.555 80 V HA 0.013 4.134 4.120 0.003 0.000 0.286 80 V C 1.294 177.401 176.094 0.023 0.000 1.044 80 V CA 0.467 62.806 62.300 0.066 0.000 1.026 80 V CB 1.396 33.296 31.823 0.129 0.000 0.981 80 V HN 0.196 nan 8.190 nan 0.000 0.480 81 I N 3.102 123.640 120.570 -0.054 0.000 3.526 81 I HA 0.441 4.613 4.170 0.003 0.000 0.294 81 I C 0.815 176.843 176.117 -0.148 0.000 1.229 81 I CA 0.805 62.032 61.300 -0.121 0.000 1.408 81 I CB 0.537 38.393 38.000 -0.240 0.000 1.127 81 I HN 0.746 nan 8.210 nan 0.000 0.439 82 A N -0.067 122.672 122.820 -0.135 0.000 2.569 82 A HA 0.635 4.957 4.320 0.003 0.000 0.292 82 A C -1.579 176.035 177.584 0.049 0.000 1.032 82 A CA -0.523 51.467 52.037 -0.078 0.000 0.669 82 A CB 0.652 19.607 19.000 -0.075 0.000 1.290 82 A HN 0.382 nan 8.150 nan 0.000 0.422 83 H N -1.609 117.559 119.070 0.164 0.000 3.014 83 H HA 0.809 5.367 4.556 0.003 0.000 0.337 83 H C -0.065 175.416 175.328 0.256 0.000 1.320 83 H CA -0.212 55.961 56.048 0.208 0.000 1.128 83 H CB 0.525 30.347 29.762 0.100 0.000 1.862 83 H HN 0.977 nan 8.280 nan 0.000 0.536 84 T N -1.362 113.486 114.554 0.490 0.000 2.814 84 T HA 0.424 4.776 4.350 0.003 0.000 0.284 84 T C 0.307 175.257 174.700 0.416 0.000 0.998 84 T CA -1.014 61.303 62.100 0.362 0.000 0.935 84 T CB 1.249 70.298 68.868 0.301 0.000 1.167 84 T HN 0.628 nan 8.240 nan 0.000 0.545 85 K N -0.778 119.792 120.400 0.283 0.000 2.209 85 K HA 0.538 4.860 4.320 0.003 0.000 0.238 85 K C -0.665 176.058 176.600 0.204 0.000 1.028 85 K CA -0.927 55.493 56.287 0.223 0.000 0.935 85 K CB 0.517 33.117 32.500 0.166 0.000 1.162 85 K HN 0.372 nan 8.250 nan 0.000 0.485 86 L N 2.732 124.055 121.223 0.166 0.000 2.361 86 L HA 0.292 4.633 4.340 0.003 0.000 0.278 86 L C -0.848 176.128 176.870 0.176 0.000 1.113 86 L CA 0.287 55.244 54.840 0.194 0.000 0.849 86 L CB 0.200 42.371 42.059 0.186 0.000 1.155 86 L HN 0.392 nan 8.230 nan 0.000 0.452 87 I N 2.245 122.948 120.570 0.221 0.000 2.447 87 I HA 0.782 4.954 4.170 0.003 0.000 0.287 87 I C 0.447 176.680 176.117 0.194 0.000 1.023 87 I CA -0.425 60.986 61.300 0.184 0.000 1.083 87 I CB 1.495 39.615 38.000 0.199 0.000 1.245 87 I HN 0.536 nan 8.210 nan 0.000 0.434 88 G N 3.115 111.925 108.800 0.017 0.000 2.553 88 G HA2 0.381 4.342 3.960 0.003 0.000 0.278 88 G HA3 0.381 4.342 3.960 0.003 0.000 0.278 88 G C -0.352 174.181 174.900 -0.612 0.000 1.349 88 G CA -0.539 44.416 45.100 -0.242 0.000 1.037 88 G HN 0.765 nan 8.290 nan 0.000 0.508 89 S N -1.729 113.440 115.700 -0.885 0.000 2.592 89 S HA 0.462 4.934 4.470 0.003 0.000 0.271 89 S C 1.453 175.938 174.600 -0.191 0.000 1.326 89 S CA 0.971 58.765 58.200 -0.676 0.000 1.024 89 S CB 0.487 63.456 63.200 -0.385 0.000 0.921 89 S HN 2.157 nan 8.310 nan 0.000 0.527 90 G N 2.616 111.391 108.800 -0.042 0.000 2.234 90 G HA2 -0.217 3.744 3.960 0.003 0.000 0.260 90 G HA3 -0.217 3.744 3.960 0.003 0.000 0.260 90 G C 0.114 175.022 174.900 0.013 0.000 0.987 90 G CA 0.572 45.672 45.100 -0.000 0.000 0.625 90 G HN 0.705 nan 8.290 nan 0.000 0.532 91 E N 0.078 120.284 120.200 0.010 0.000 2.622 91 E HA 0.599 4.951 4.350 0.003 0.000 0.255 91 E C 0.263 176.907 176.600 0.073 0.000 1.313 91 E CA 0.103 56.525 56.400 0.037 0.000 1.011 91 E CB 0.653 30.375 29.700 0.037 0.000 1.173 91 E HN 0.437 nan 8.360 nan 0.000 0.601 92 K N 0.360 120.800 120.400 0.068 0.000 2.562 92 K HA 0.299 4.620 4.320 0.003 0.000 0.267 92 K C -2.152 174.484 176.600 0.061 0.000 0.938 92 K CA -0.631 55.695 56.287 0.064 0.000 0.840 92 K CB 1.964 34.484 32.500 0.034 0.000 1.390 92 K HN 0.323 nan 8.250 nan 0.000 0.428 93 D N 2.019 122.452 120.400 0.055 0.000 2.369 93 D HA 0.202 4.843 4.640 0.003 0.000 0.212 93 D C -1.273 175.037 176.300 0.017 0.000 1.326 93 D CA -0.222 53.810 54.000 0.054 0.000 0.933 93 D CB 1.830 42.693 40.800 0.105 0.000 1.516 93 D HN 0.605 nan 8.370 nan 0.000 0.557 94 S N 0.628 116.316 115.700 -0.021 0.000 2.713 94 S HA 0.729 5.201 4.470 0.003 0.000 0.283 94 S C -0.418 174.150 174.600 -0.053 0.000 1.161 94 S CA -0.685 57.468 58.200 -0.078 0.000 0.999 94 S CB 2.489 65.624 63.200 -0.108 0.000 1.039 94 S HN 0.341 nan 8.310 nan 0.000 0.548 95 V N 1.303 121.159 119.914 -0.096 0.000 2.777 95 V HA 0.553 4.674 4.120 0.003 0.000 0.306 95 V C -1.022 175.058 176.094 -0.024 0.000 1.112 95 V CA -0.207 62.081 62.300 -0.019 0.000 0.917 95 V CB 2.267 34.138 31.823 0.080 0.000 1.018 95 V HN 0.957 nan 8.190 nan 0.000 0.426 96 T N 7.436 121.988 114.554 -0.003 0.000 2.829 96 T HA 0.797 5.149 4.350 0.003 0.000 0.280 96 T C -0.873 173.875 174.700 0.080 0.000 0.999 96 T CA -0.138 61.927 62.100 -0.059 0.000 0.983 96 T CB 1.043 69.842 68.868 -0.114 0.000 0.968 96 T HN 0.664 nan 8.240 nan 0.000 0.446 97 F N -0.430 119.531 119.950 0.018 0.000 2.643 97 F HA 0.610 5.138 4.527 0.002 0.000 0.314 97 F C -0.502 175.313 175.800 0.024 0.000 1.096 97 F CA -1.472 56.542 58.000 0.024 0.000 0.953 97 F CB 0.861 39.891 39.000 0.049 0.000 1.345 97 F HN 0.262 nan 8.300 nan 0.000 0.468 98 D N 1.704 122.267 120.400 0.272 0.000 2.346 98 D HA 0.065 4.707 4.640 0.003 0.000 0.267 98 D C 1.154 177.606 176.300 0.253 0.000 1.320 98 D CA 0.423 54.524 54.000 0.168 0.000 0.951 98 D CB 1.393 42.266 40.800 0.121 0.000 1.079 98 D HN 0.506 nan 8.370 nan 0.000 0.509 99 V N 3.561 123.549 119.914 0.123 0.000 2.720 99 V HA -0.220 3.902 4.120 0.003 0.000 0.256 99 V C 2.410 178.571 176.094 0.112 0.000 1.082 99 V CA 1.966 64.357 62.300 0.152 0.000 1.101 99 V CB -0.361 31.484 31.823 0.036 0.000 0.693 99 V HN 0.648 nan 8.190 nan 0.000 0.479 100 S N 0.028 115.776 115.700 0.080 0.000 2.595 100 S HA -0.140 4.332 4.470 0.003 0.000 0.235 100 S C 1.637 176.272 174.600 0.058 0.000 0.974 100 S CA 0.960 59.196 58.200 0.059 0.000 0.942 100 S CB -0.348 62.879 63.200 0.046 0.000 0.766 100 S HN 0.745 nan 8.310 nan 0.000 0.536 101 K N 0.528 120.964 120.400 0.061 0.000 2.400 101 K HA 0.240 4.562 4.320 0.003 0.000 0.194 101 K C 0.067 176.655 176.600 -0.020 0.000 1.033 101 K CA 0.104 56.406 56.287 0.025 0.000 1.021 101 K CB -0.024 32.481 32.500 0.008 0.000 0.808 101 K HN 0.411 nan 8.250 nan 0.000 0.505 102 L N 3.186 124.380 121.223 -0.049 0.000 2.312 102 L HA 0.177 4.519 4.340 0.003 0.000 0.287 102 L C -0.265 176.693 176.870 0.146 0.000 1.091 102 L CA -0.323 54.453 54.840 -0.106 0.000 0.846 102 L CB 0.181 42.127 42.059 -0.188 0.000 1.219 102 L HN -0.020 nan 8.230 nan 0.000 0.439 103 K N 1.780 122.356 120.400 0.294 0.000 2.202 103 K HA 0.180 4.501 4.320 0.003 0.000 0.264 103 K C -0.003 176.706 176.600 0.181 0.000 1.010 103 K CA -0.634 55.767 56.287 0.191 0.000 0.940 103 K CB 0.842 33.430 32.500 0.146 0.000 0.983 103 K HN 0.280 nan 8.250 nan 0.000 0.475 104 E N 0.792 121.054 120.200 0.104 0.000 2.299 104 E HA 0.161 4.512 4.350 0.003 0.000 0.272 104 E C 0.685 177.311 176.600 0.043 0.000 1.043 104 E CA 0.964 57.409 56.400 0.075 0.000 0.895 104 E CB 0.200 29.931 29.700 0.052 0.000 1.011 104 E HN 0.675 nan 8.360 nan 0.000 0.432 105 G N 3.853 112.670 108.800 0.030 0.000 2.213 105 G HA2 -0.286 3.675 3.960 0.003 0.000 0.236 105 G HA3 -0.286 3.675 3.960 0.003 0.000 0.236 105 G C 0.266 175.126 174.900 -0.066 0.000 0.991 105 G CA 0.132 45.227 45.100 -0.009 0.000 0.629 105 G HN 0.573 nan 8.290 nan 0.000 0.517 106 E N 0.498 120.630 120.200 -0.115 0.000 2.366 106 E HA 0.450 4.801 4.350 0.003 0.000 0.266 106 E C 0.240 176.524 176.600 -0.527 0.000 1.051 106 E CA -0.272 55.933 56.400 -0.325 0.000 0.884 106 E CB 0.390 29.840 29.700 -0.417 0.000 1.006 106 E HN 0.413 nan 8.360 nan 0.000 0.417 107 Q N 2.199 121.706 119.800 -0.490 0.000 2.296 107 Q HA 0.223 4.565 4.340 0.003 0.000 0.257 107 Q C -1.467 174.213 176.000 -0.533 0.000 0.942 107 Q CA -0.228 55.349 55.803 -0.377 0.000 0.939 107 Q CB 0.745 29.375 28.738 -0.179 0.000 1.198 107 Q HN 0.371 nan 8.270 nan 0.000 0.429 108 Y N 1.576 121.886 120.300 0.016 0.000 2.446 108 Y HA 0.514 5.065 4.550 0.002 0.000 0.338 108 Y C 0.032 175.958 175.900 0.043 0.000 1.055 108 Y CA -0.905 57.203 58.100 0.014 0.000 1.101 108 Y CB 1.314 39.768 38.460 -0.010 0.000 1.221 108 Y HN 0.382 nan 8.280 nan 0.000 0.460 109 M N 4.358 124.084 119.600 0.210 0.000 2.326 109 M HA 0.348 4.829 4.480 0.003 0.000 0.306 109 M C -1.181 175.191 176.300 0.119 0.000 1.054 109 M CA -0.843 54.554 55.300 0.162 0.000 0.922 109 M CB 1.568 34.264 32.600 0.161 0.000 1.632 109 M HN 0.679 nan 8.290 nan 0.000 0.436 110 F N 2.553 122.453 119.950 -0.083 0.000 2.470 110 F HA 0.969 5.497 4.527 0.002 0.000 0.329 110 F C -1.020 174.671 175.800 -0.181 0.000 1.072 110 F CA -0.911 56.775 58.000 -0.524 0.000 0.989 110 F CB 1.092 39.671 39.000 -0.701 0.000 1.193 110 F HN 0.555 nan 8.300 nan 0.000 0.481 111 F N -0.185 119.699 119.950 -0.110 0.000 3.122 111 F HA 0.552 5.080 4.527 0.002 0.000 0.325 111 F C -1.785 174.118 175.800 0.171 0.000 1.162 111 F CA -1.896 56.110 58.000 0.011 0.000 0.876 111 F CB 0.686 39.631 39.000 -0.091 0.000 1.429 111 F HN 0.790 nan 8.300 nan 0.000 0.484 112 C N 1.851 121.393 119.300 0.403 0.000 2.301 112 C HA 0.552 5.014 4.460 0.003 0.000 0.323 112 C C 1.394 176.539 174.990 0.259 0.000 1.265 112 C CA 0.535 59.719 59.018 0.277 0.000 1.503 112 C CB 0.238 28.002 27.740 0.040 0.000 2.195 112 C HN 1.004 nan 8.230 nan 0.000 0.477 113 T N 2.852 117.546 114.554 0.234 0.000 3.088 113 T HA 0.146 4.497 4.350 0.003 0.000 0.259 113 T C -1.788 172.852 174.700 -0.100 0.000 1.122 113 T CA -0.039 62.144 62.100 0.139 0.000 1.095 113 T CB -0.927 68.061 68.868 0.200 0.000 0.930 113 T HN 0.571 nan 8.240 nan 0.000 0.508 114 P HA 0.150 nan 4.420 nan 0.000 0.269 114 P C -2.540 174.418 177.300 -0.571 0.000 1.211 114 P CA -1.128 61.410 63.100 -0.936 0.000 0.781 114 P CB -0.505 30.336 31.700 -1.433 0.000 0.877 115 P HA -0.061 nan 4.420 nan 0.000 0.256 115 P C 1.034 178.294 177.300 -0.068 0.000 1.173 115 P CA 2.013 64.994 63.100 -0.199 0.000 0.768 115 P CB -0.474 31.137 31.700 -0.148 0.000 0.758 116 G N 2.599 111.388 108.800 -0.018 0.000 2.234 116 G HA2 -0.352 3.610 3.960 0.003 0.000 0.260 116 G HA3 -0.352 3.610 3.960 0.003 0.000 0.260 116 G C 1.183 176.134 174.900 0.085 0.000 0.987 116 G CA 0.260 45.379 45.100 0.031 0.000 0.625 116 G HN 0.636 nan 8.290 nan 0.000 0.532 117 H N 1.199 120.210 119.070 -0.098 0.000 2.387 117 H HA -0.106 4.451 4.556 0.003 0.000 0.299 117 H C 3.021 178.276 175.328 -0.121 0.000 1.090 117 H CA 1.684 57.667 56.048 -0.109 0.000 1.332 117 H CB -0.015 29.688 29.762 -0.099 0.000 1.386 117 H HN 0.687 nan 8.280 nan 0.000 0.516 118 S N 1.051 116.771 115.700 0.033 0.000 2.423 118 S HA -0.221 4.251 4.470 0.003 0.000 0.238 118 S C 2.337 176.896 174.600 -0.069 0.000 1.028 118 S CA 0.860 59.038 58.200 -0.036 0.000 1.000 118 S CB -0.371 62.761 63.200 -0.114 0.000 0.797 118 S HN 0.469 nan 8.310 nan 0.000 0.487 119 A N 2.103 124.886 122.820 -0.062 0.000 1.858 119 A HA 0.116 4.437 4.320 0.003 0.000 0.216 119 A C 2.331 179.871 177.584 -0.074 0.000 1.190 119 A CA 1.471 53.468 52.037 -0.067 0.000 0.617 119 A CB -0.613 18.353 19.000 -0.056 0.000 0.827 119 A HN 0.475 nan 8.150 nan 0.000 0.443 120 L N -0.748 120.419 121.223 -0.093 0.000 2.102 120 L HA 0.034 4.375 4.340 0.003 0.000 0.202 120 L C 1.026 177.821 176.870 -0.125 0.000 1.076 120 L CA 1.028 55.802 54.840 -0.110 0.000 0.761 120 L CB -1.463 40.509 42.059 -0.145 0.000 0.921 120 L HN 0.483 nan 8.230 nan 0.000 0.444 121 Q N 2.132 121.823 119.800 -0.183 0.000 2.472 121 Q HA 0.184 4.526 4.340 0.003 0.000 0.227 121 Q C -0.382 175.606 176.000 -0.020 0.000 1.156 121 Q CA 0.005 55.662 55.803 -0.243 0.000 0.924 121 Q CB 0.393 28.789 28.738 -0.569 0.000 1.354 121 Q HN 0.143 nan 8.270 nan 0.000 0.525 122 K N 0.158 120.548 120.400 -0.018 0.000 2.660 122 K HA 0.736 5.057 4.320 0.003 0.000 0.285 122 K C -1.226 175.109 176.600 -0.441 0.000 0.997 122 K CA -0.465 55.714 56.287 -0.179 0.000 0.861 122 K CB 0.776 33.218 32.500 -0.097 0.000 1.469 122 K HN 0.482 nan 8.250 nan 0.000 0.395 123 G N 0.028 108.365 108.800 -0.771 0.000 2.342 123 G HA2 0.452 4.413 3.960 0.003 0.000 0.297 123 G HA3 0.452 4.413 3.960 0.003 0.000 0.297 123 G C -1.410 173.266 174.900 -0.373 0.000 1.313 123 G CA -0.047 44.679 45.100 -0.624 0.000 0.830 123 G HN 1.070 nan 8.290 nan 0.000 0.506 124 T N -1.816 112.769 114.554 0.052 0.000 2.929 124 T HA 0.740 5.092 4.350 0.003 0.000 0.284 124 T C -0.379 174.571 174.700 0.417 0.000 1.014 124 T CA -0.635 61.583 62.100 0.197 0.000 1.051 124 T CB 1.911 70.855 68.868 0.125 0.000 1.028 124 T HN 1.060 nan 8.240 nan 0.000 0.485 125 L N 1.536 122.960 121.223 0.335 0.000 2.362 125 L HA 0.692 5.034 4.340 0.003 0.000 0.275 125 L C -0.984 176.004 176.870 0.197 0.000 0.998 125 L CA -0.331 54.661 54.840 0.254 0.000 0.820 125 L CB 2.121 44.312 42.059 0.219 0.000 1.270 125 L HN 0.917 nan 8.230 nan 0.000 0.415 126 T N 5.765 120.389 114.554 0.116 0.000 2.890 126 T HA 0.287 4.639 4.350 0.003 0.000 0.295 126 T C -0.425 174.310 174.700 0.058 0.000 0.993 126 T CA -0.358 61.809 62.100 0.112 0.000 0.979 126 T CB 1.427 70.346 68.868 0.084 0.000 0.967 126 T HN 0.496 nan 8.240 nan 0.000 0.441 127 L N 5.597 126.876 121.223 0.093 0.000 2.623 127 L HA 0.301 4.643 4.340 0.003 0.000 0.281 127 L C 0.150 177.054 176.870 0.057 0.000 1.150 127 L CA 0.466 55.343 54.840 0.062 0.000 0.965 127 L CB -0.571 41.557 42.059 0.114 0.000 1.303 127 L HN 0.734 nan 8.230 nan 0.000 0.467 128 K N 0.000 120.420 120.400 0.033 0.000 2.780 128 K HA 0.000 4.322 4.320 0.003 0.000 0.191 128 K CA 0.000 56.307 56.287 0.034 0.000 0.838 128 K CB 0.000 32.520 32.500 0.034 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543