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 3f6r_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.696 174.600 0.161 0.000 1.055 2 S CA 0.000 58.345 58.200 0.241 0.000 1.107 2 S CB 0.000 63.296 63.200 0.161 0.000 0.593 3 K N 1.328 121.766 120.400 0.063 0.000 2.235 3 K HA 0.708 5.029 4.320 0.002 0.000 0.266 3 K C -1.390 175.306 176.600 0.161 0.000 0.980 3 K CA -0.620 55.703 56.287 0.062 0.000 0.849 3 K CB 1.688 34.127 32.500 -0.102 0.000 1.098 3 K HN 0.350 nan 8.250 nan 0.000 0.445 4 V N 4.514 124.558 119.914 0.218 0.000 2.483 4 V HA 0.269 4.390 4.120 0.002 0.000 0.297 4 V C -0.807 175.371 176.094 0.139 0.000 1.027 4 V CA -1.010 61.383 62.300 0.156 0.000 0.855 4 V CB 1.419 33.253 31.823 0.018 0.000 0.995 4 V HN 0.573 nan 8.190 nan 0.000 0.424 5 L N 6.726 127.875 121.223 -0.122 0.000 2.289 5 L HA 0.651 4.992 4.340 0.002 0.000 0.285 5 L C -0.506 176.219 176.870 -0.241 0.000 1.049 5 L CA 0.259 54.821 54.840 -0.464 0.000 0.804 5 L CB 0.958 42.317 42.059 -1.167 0.000 1.195 5 L HN 0.549 nan 8.230 nan 0.000 0.428 6 I N 6.101 126.613 120.570 -0.097 0.000 2.439 6 I HA 0.400 4.571 4.170 0.002 0.000 0.283 6 I C -1.079 175.144 176.117 0.176 0.000 1.023 6 I CA -0.740 60.602 61.300 0.070 0.000 1.100 6 I CB 1.733 39.826 38.000 0.154 0.000 1.238 6 I HN 0.231 nan 8.210 nan 0.000 0.445 7 V N 6.991 127.035 119.914 0.217 0.000 2.540 7 V HA 0.548 4.669 4.120 0.002 0.000 0.302 7 V C -0.533 175.865 176.094 0.507 0.000 1.035 7 V CA -0.642 61.832 62.300 0.291 0.000 0.873 7 V CB 1.665 33.638 31.823 0.250 0.000 0.992 7 V HN 0.589 nan 8.190 nan 0.000 0.428 8 F N 1.634 121.773 119.950 0.315 0.000 2.603 8 F HA 0.993 5.522 4.527 0.002 0.000 0.317 8 F C 0.156 176.128 175.800 0.286 0.000 1.066 8 F CA -1.049 57.109 58.000 0.263 0.000 0.941 8 F CB 1.976 41.089 39.000 0.188 0.000 1.291 8 F HN 0.603 nan 8.300 nan 0.000 0.472 9 G N 0.540 109.567 108.800 0.379 0.000 2.470 9 G HA2 0.526 4.488 3.960 0.002 0.000 0.320 9 G HA3 0.526 4.488 3.960 0.002 0.000 0.320 9 G C -1.737 173.359 174.900 0.327 0.000 1.245 9 G CA -0.898 44.370 45.100 0.279 0.000 0.935 9 G HN 0.817 nan 8.290 nan 0.000 0.476 10 S N 0.917 116.823 115.700 0.343 0.000 2.614 10 S HA 0.514 4.985 4.470 0.002 0.000 0.275 10 S C 0.713 175.450 174.600 0.228 0.000 1.161 10 S CA -0.549 57.833 58.200 0.304 0.000 0.969 10 S CB 1.815 65.216 63.200 0.336 0.000 1.059 10 S HN 0.427 nan 8.310 nan 0.000 0.482 11 S N 1.875 117.718 115.700 0.237 0.000 2.427 11 S HA -0.005 4.467 4.470 0.002 0.000 0.224 11 S C 1.902 176.580 174.600 0.131 0.000 1.047 11 S CA 1.252 59.525 58.200 0.121 0.000 0.953 11 S CB -0.000 63.186 63.200 -0.023 0.000 0.824 11 S HN 0.927 nan 8.310 nan 0.000 0.502 12 T N -2.465 112.212 114.554 0.205 0.000 3.014 12 T HA 0.479 4.830 4.350 0.002 0.000 0.250 12 T C 1.345 176.113 174.700 0.113 0.000 1.060 12 T CA 0.900 63.090 62.100 0.150 0.000 1.040 12 T CB 0.710 69.685 68.868 0.179 0.000 0.971 12 T HN 0.518 nan 8.240 nan 0.000 0.497 13 G N 1.313 110.184 108.800 0.119 0.000 2.205 13 G HA2 -0.230 3.731 3.960 0.002 0.000 0.180 13 G HA3 -0.230 3.731 3.960 0.002 0.000 0.180 13 G C 0.892 175.814 174.900 0.036 0.000 1.004 13 G CA 0.155 45.303 45.100 0.081 0.000 0.670 13 G HN 0.384 nan 8.290 nan 0.000 0.496 14 N N 0.850 119.576 118.700 0.044 0.000 2.106 14 N HA -0.061 4.681 4.740 0.002 0.000 0.188 14 N C 2.182 177.689 175.510 -0.006 0.000 1.029 14 N CA 1.950 55.008 53.050 0.012 0.000 0.848 14 N CB -0.538 37.954 38.487 0.008 0.000 1.007 14 N HN 0.416 nan 8.380 nan 0.000 0.423 15 T N 1.024 115.583 114.554 0.008 0.000 2.915 15 T HA -0.116 4.235 4.350 0.002 0.000 0.269 15 T C 1.728 176.379 174.700 -0.082 0.000 1.071 15 T CA 0.930 63.043 62.100 0.022 0.000 1.132 15 T CB 0.008 68.886 68.868 0.018 0.000 0.878 15 T HN 0.410 nan 8.240 nan 0.000 0.479 16 E N 0.780 120.846 120.200 -0.223 0.000 2.107 16 E HA -0.111 4.241 4.350 0.002 0.000 0.191 16 E C 2.373 178.740 176.600 -0.389 0.000 0.982 16 E CA 1.000 56.997 56.400 -0.671 0.000 0.809 16 E CB -0.135 29.363 29.700 -0.337 0.000 0.756 16 E HN 0.385 nan 8.360 nan 0.000 0.459 17 S N 0.138 115.736 115.700 -0.171 0.000 2.368 17 S HA -0.134 4.337 4.470 0.002 0.000 0.225 17 S C 1.951 176.485 174.600 -0.110 0.000 1.030 17 S CA 1.189 59.326 58.200 -0.106 0.000 0.999 17 S CB -0.293 62.876 63.200 -0.051 0.000 0.844 17 S HN 0.351 nan 8.310 nan 0.000 0.459 18 I N 1.739 122.256 120.570 -0.089 0.000 2.179 18 I HA -0.119 4.052 4.170 0.002 0.000 0.242 18 I C 2.886 178.864 176.117 -0.231 0.000 1.088 18 I CA 1.100 62.333 61.300 -0.112 0.000 1.357 18 I CB -0.632 37.365 38.000 -0.005 0.000 1.051 18 I HN 0.374 nan 8.210 nan 0.000 0.409 19 A N 0.498 123.216 122.820 -0.170 0.000 1.908 19 A HA -0.274 4.048 4.320 0.002 0.000 0.218 19 A C 2.284 179.781 177.584 -0.146 0.000 1.181 19 A CA 1.789 53.725 52.037 -0.169 0.000 0.627 19 A CB -0.677 18.247 19.000 -0.128 0.000 0.818 19 A HN 0.510 nan 8.150 nan 0.000 0.445 20 Q N -1.038 118.669 119.800 -0.154 0.000 2.119 20 Q HA -0.171 4.170 4.340 0.002 0.000 0.201 20 Q C 2.152 178.112 176.000 -0.066 0.000 0.972 20 Q CA 1.514 57.269 55.803 -0.080 0.000 0.847 20 Q CB -0.162 28.533 28.738 -0.072 0.000 0.903 20 Q HN 0.489 nan 8.270 nan 0.000 0.433 21 K N 1.322 121.669 120.400 -0.088 0.000 2.026 21 K HA -0.088 4.233 4.320 0.002 0.000 0.208 21 K C 1.803 178.358 176.600 -0.075 0.000 1.048 21 K CA 1.170 57.415 56.287 -0.070 0.000 0.929 21 K CB -0.434 32.022 32.500 -0.073 0.000 0.713 21 K HN 0.129 nan 8.250 nan 0.000 0.439 22 L N 0.639 121.786 121.223 -0.126 0.000 1.989 22 L HA -0.227 4.115 4.340 0.002 0.000 0.211 22 L C 2.574 179.404 176.870 -0.068 0.000 1.071 22 L CA 2.029 56.792 54.840 -0.127 0.000 0.749 22 L CB -0.610 41.293 42.059 -0.261 0.000 0.890 22 L HN 0.465 nan 8.230 nan 0.000 0.431 23 E N 0.304 120.475 120.200 -0.048 0.000 2.097 23 E HA -0.320 4.031 4.350 0.002 0.000 0.196 23 E C 2.061 178.664 176.600 0.005 0.000 1.000 23 E CA 1.847 58.245 56.400 -0.002 0.000 0.804 23 E CB -0.027 29.686 29.700 0.022 0.000 0.740 23 E HN 0.498 nan 8.360 nan 0.000 0.454 24 E N 0.274 120.470 120.200 -0.007 0.000 2.072 24 E HA -0.181 4.170 4.350 0.002 0.000 0.191 24 E C 2.353 178.955 176.600 0.003 0.000 0.985 24 E CA 0.845 57.246 56.400 0.000 0.000 0.801 24 E CB -0.072 29.624 29.700 -0.006 0.000 0.750 24 E HN 0.352 nan 8.360 nan 0.000 0.452 25 L N 0.635 121.854 121.223 -0.007 0.000 2.056 25 L HA -0.150 4.191 4.340 0.002 0.000 0.207 25 L C 2.558 179.438 176.870 0.017 0.000 1.078 25 L CA 0.891 55.730 54.840 -0.002 0.000 0.749 25 L CB -0.270 41.781 42.059 -0.014 0.000 0.901 25 L HN 0.267 nan 8.230 nan 0.000 0.433 26 I N -0.428 120.153 120.570 0.019 0.000 2.333 26 I HA -0.165 4.007 4.170 0.002 0.000 0.246 26 I C 2.797 178.985 176.117 0.119 0.000 1.106 26 I CA 0.809 62.146 61.300 0.062 0.000 1.411 26 I CB -0.392 37.613 38.000 0.009 0.000 1.082 26 I HN 0.143 nan 8.210 nan 0.000 0.420 27 A N 1.091 123.954 122.820 0.072 0.000 1.948 27 A HA -0.220 4.101 4.320 0.002 0.000 0.220 27 A C 2.462 180.066 177.584 0.033 0.000 1.177 27 A CA 1.998 54.072 52.037 0.062 0.000 0.636 27 A CB -0.746 18.279 19.000 0.041 0.000 0.815 27 A HN 0.442 nan 8.150 nan 0.000 0.449 28 A N -0.838 121.997 122.820 0.026 0.000 2.121 28 A HA 0.237 4.559 4.320 0.002 0.000 0.218 28 A C 2.019 179.601 177.584 -0.004 0.000 1.154 28 A CA 1.386 53.427 52.037 0.006 0.000 0.679 28 A CB -0.858 18.145 19.000 0.006 0.000 0.795 28 A HN 0.786 nan 8.150 nan 0.000 0.458 29 G N -1.825 106.989 108.800 0.024 0.000 3.088 29 G HA2 0.377 4.338 3.960 0.002 0.000 0.212 29 G HA3 0.377 4.338 3.960 0.002 0.000 0.212 29 G C 1.058 175.817 174.900 -0.235 0.000 1.173 29 G CA 0.417 45.516 45.100 -0.002 0.000 0.779 29 G HN 1.537 nan 8.290 nan 0.000 0.540 30 G N -0.411 108.268 108.800 -0.202 0.000 2.141 30 G HA2 -0.226 3.735 3.960 0.002 0.000 0.242 30 G HA3 -0.226 3.735 3.960 0.002 0.000 0.242 30 G C 0.146 174.842 174.900 -0.340 0.000 0.982 30 G CA 0.011 44.946 45.100 -0.275 0.000 0.662 30 G HN 0.607 nan 8.290 nan 0.000 0.527 31 H N 0.146 119.213 119.070 -0.005 0.000 2.502 31 H HA 0.505 5.063 4.556 0.002 0.000 0.338 31 H C -0.060 175.273 175.328 0.009 0.000 1.155 31 H CA -0.422 55.626 56.048 0.000 0.000 1.237 31 H CB 1.614 31.375 29.762 -0.001 0.000 1.534 31 H HN 0.393 nan 8.280 nan 0.000 0.523 32 E N 2.317 122.605 120.200 0.147 0.000 2.089 32 E HA 0.315 4.666 4.350 0.002 0.000 0.284 32 E C -1.080 175.593 176.600 0.123 0.000 1.023 32 E CA -0.546 55.911 56.400 0.095 0.000 0.819 32 E CB 0.490 30.222 29.700 0.053 0.000 1.076 32 E HN 0.217 nan 8.360 nan 0.000 0.396 33 V N 3.979 123.960 119.914 0.112 0.000 2.483 33 V HA 0.334 4.455 4.120 0.002 0.000 0.295 33 V C 0.042 176.213 176.094 0.128 0.000 1.035 33 V CA -0.666 61.705 62.300 0.118 0.000 0.896 33 V CB 1.900 33.772 31.823 0.081 0.000 0.986 33 V HN 0.679 nan 8.190 nan 0.000 0.447 34 T N 5.853 120.498 114.554 0.152 0.000 2.791 34 T HA 0.519 4.871 4.350 0.002 0.000 0.288 34 T C -0.744 174.005 174.700 0.082 0.000 0.999 34 T CA -0.238 61.944 62.100 0.136 0.000 0.952 34 T CB 1.117 70.117 68.868 0.221 0.000 0.938 34 T HN 0.417 nan 8.240 nan 0.000 0.444 35 L N 5.452 126.738 121.223 0.106 0.000 2.282 35 L HA 0.702 5.043 4.340 0.002 0.000 0.288 35 L C -1.403 175.559 176.870 0.152 0.000 1.033 35 L CA -0.491 54.442 54.840 0.155 0.000 0.807 35 L CB 0.518 42.682 42.059 0.176 0.000 1.209 35 L HN 0.604 nan 8.230 nan 0.000 0.423 36 L N 4.651 125.963 121.223 0.149 0.000 2.436 36 L HA 0.446 4.787 4.340 0.002 0.000 0.268 36 L C -0.572 176.193 176.870 -0.175 0.000 0.974 36 L CA -0.782 54.075 54.840 0.029 0.000 0.826 36 L CB 2.034 44.086 42.059 -0.011 0.000 1.291 36 L HN 0.610 nan 8.230 nan 0.000 0.406 37 N N 1.712 120.216 118.700 -0.326 0.000 2.470 37 N HA 0.168 4.910 4.740 0.002 0.000 0.268 37 N C 0.767 176.062 175.510 -0.358 0.000 1.136 37 N CA 0.387 53.011 53.050 -0.712 0.000 0.961 37 N CB 1.983 40.215 38.487 -0.425 0.000 1.067 37 N HN 0.764 nan 8.380 nan 0.000 0.468 38 A N 4.207 126.829 122.820 -0.330 0.000 1.986 38 A HA -0.158 4.163 4.320 0.002 0.000 0.220 38 A C 2.026 179.541 177.584 -0.115 0.000 1.171 38 A CA 2.021 53.972 52.037 -0.144 0.000 0.640 38 A CB -0.843 18.111 19.000 -0.077 0.000 0.811 38 A HN 0.797 nan 8.150 nan 0.000 0.451 39 A N -0.399 122.349 122.820 -0.120 0.000 2.019 39 A HA -0.126 4.195 4.320 0.002 0.000 0.219 39 A C 1.521 179.069 177.584 -0.061 0.000 1.164 39 A CA 1.712 53.705 52.037 -0.074 0.000 0.644 39 A CB -0.299 18.664 19.000 -0.061 0.000 0.805 39 A HN 0.488 nan 8.150 nan 0.000 0.449 40 D N -0.435 119.923 120.400 -0.070 0.000 2.367 40 D HA 0.292 4.933 4.640 0.002 0.000 0.207 40 D C 0.752 177.030 176.300 -0.036 0.000 1.034 40 D CA 0.773 54.747 54.000 -0.044 0.000 0.861 40 D CB -0.029 40.749 40.800 -0.036 0.000 0.943 40 D HN 0.390 nan 8.370 nan 0.000 0.515 41 A N 1.019 123.810 122.820 -0.048 0.000 2.331 41 A HA 0.468 4.789 4.320 0.002 0.000 0.283 41 A C 0.406 177.972 177.584 -0.029 0.000 1.142 41 A CA -0.467 51.549 52.037 -0.036 0.000 0.812 41 A CB 0.491 19.464 19.000 -0.044 0.000 1.074 41 A HN 0.049 nan 8.150 nan 0.000 0.497 42 S N 2.000 117.690 115.700 -0.017 0.000 2.420 42 S HA 0.510 4.981 4.470 0.002 0.000 0.313 42 S C 0.879 175.471 174.600 -0.014 0.000 1.079 42 S CA -0.119 58.073 58.200 -0.015 0.000 1.104 42 S CB 1.310 64.506 63.200 -0.007 0.000 0.969 42 S HN 1.376 nan 8.310 nan 0.000 0.471 43 A N 2.222 125.029 122.820 -0.022 0.000 1.978 43 A HA -0.042 4.279 4.320 0.002 0.000 0.220 43 A C 1.236 178.807 177.584 -0.021 0.000 1.170 43 A CA 1.195 53.216 52.037 -0.027 0.000 0.636 43 A CB -0.835 18.147 19.000 -0.029 0.000 0.810 43 A HN 0.897 nan 8.150 nan 0.000 0.448 44 E N 0.813 121.006 120.200 -0.013 0.000 2.672 44 E HA -0.062 4.289 4.350 0.002 0.000 0.234 44 E C 0.262 176.862 176.600 0.001 0.000 1.162 44 E CA 0.738 57.134 56.400 -0.008 0.000 0.952 44 E CB -1.023 28.674 29.700 -0.005 0.000 0.987 44 E HN 0.378 nan 8.360 nan 0.000 0.507 45 N N 2.427 121.126 118.700 -0.001 0.000 2.829 45 N HA -0.228 4.513 4.740 0.002 0.000 0.250 45 N C 0.396 175.926 175.510 0.035 0.000 1.090 45 N CA 0.807 53.865 53.050 0.013 0.000 0.781 45 N CB -1.360 37.136 38.487 0.015 0.000 1.124 45 N HN 0.488 nan 8.380 nan 0.000 0.559 46 L N -0.003 121.231 121.223 0.019 0.000 2.081 46 L HA -0.033 4.308 4.340 0.002 0.000 0.212 46 L C 2.144 179.060 176.870 0.077 0.000 1.080 46 L CA 2.658 57.517 54.840 0.032 0.000 0.754 46 L CB -0.712 41.335 42.059 -0.020 0.000 0.893 46 L HN 0.360 nan 8.230 nan 0.000 0.433 47 A N -1.659 121.192 122.820 0.052 0.000 2.119 47 A HA -0.094 4.227 4.320 0.002 0.000 0.216 47 A C 0.904 178.648 177.584 0.266 0.000 1.152 47 A CA 0.421 52.522 52.037 0.108 0.000 0.708 47 A CB -0.740 18.273 19.000 0.021 0.000 0.805 47 A HN 0.477 nan 8.150 nan 0.000 0.460 48 D N -0.506 119.991 120.400 0.162 0.000 2.531 48 D HA 0.325 4.966 4.640 0.002 0.000 0.239 48 D C 1.323 177.640 176.300 0.028 0.000 1.144 48 D CA 1.757 55.808 54.000 0.085 0.000 0.869 48 D CB 0.175 41.000 40.800 0.041 0.000 1.160 48 D HN 0.539 nan 8.370 nan 0.000 0.484 49 G N 2.797 111.566 108.800 -0.052 0.000 2.194 49 G HA2 -0.271 3.690 3.960 0.002 0.000 0.236 49 G HA3 -0.271 3.690 3.960 0.002 0.000 0.236 49 G C -0.023 174.679 174.900 -0.330 0.000 0.987 49 G CA 0.150 45.123 45.100 -0.212 0.000 0.635 49 G HN 0.507 nan 8.290 nan 0.000 0.520 50 Y N 1.576 121.862 120.300 -0.023 0.000 2.326 50 Y HA 0.472 5.023 4.550 0.002 0.000 0.337 50 Y C 1.224 177.103 175.900 -0.036 0.000 1.023 50 Y CA -0.513 57.568 58.100 -0.032 0.000 1.143 50 Y CB 1.227 39.660 38.460 -0.046 0.000 1.183 50 Y HN -0.012 nan 8.280 nan 0.000 0.485 51 D N 1.958 122.413 120.400 0.091 0.000 2.149 51 D HA 0.047 4.688 4.640 0.002 0.000 0.201 51 D C 0.435 176.748 176.300 0.022 0.000 0.972 51 D CA 0.953 54.974 54.000 0.034 0.000 0.835 51 D CB 0.273 41.075 40.800 0.004 0.000 0.966 51 D HN 0.512 nan 8.370 nan 0.000 0.476 52 A N 0.081 122.914 122.820 0.022 0.000 2.454 52 A HA 0.604 4.925 4.320 0.002 0.000 0.302 52 A C -1.034 176.513 177.584 -0.062 0.000 1.079 52 A CA -0.543 51.478 52.037 -0.027 0.000 0.731 52 A CB 2.192 21.148 19.000 -0.072 0.000 1.299 52 A HN -0.092 nan 8.150 nan 0.000 0.413 53 V N 2.205 122.037 119.914 -0.136 0.000 2.483 53 V HA 0.415 4.537 4.120 0.002 0.000 0.297 53 V C -0.627 175.261 176.094 -0.342 0.000 1.027 53 V CA -0.264 61.839 62.300 -0.328 0.000 0.855 53 V CB 1.325 32.856 31.823 -0.486 0.000 0.995 53 V HN 0.738 nan 8.190 nan 0.000 0.424 54 L N 4.973 126.043 121.223 -0.255 0.000 2.295 54 L HA 0.630 4.971 4.340 0.002 0.000 0.285 54 L C -0.939 175.932 176.870 0.002 0.000 1.035 54 L CA -0.215 54.644 54.840 0.032 0.000 0.806 54 L CB 1.232 43.442 42.059 0.252 0.000 1.214 54 L HN 0.451 nan 8.230 nan 0.000 0.426 55 F N 0.674 120.842 119.950 0.364 0.000 2.458 55 F HA 0.627 5.156 4.527 0.002 0.000 0.336 55 F C 0.806 176.378 175.800 -0.380 0.000 1.114 55 F CA -0.662 57.482 58.000 0.240 0.000 0.987 55 F CB 2.107 41.364 39.000 0.429 0.000 1.130 55 F HN 0.442 nan 8.300 nan 0.000 0.458 56 G N 1.380 109.899 108.800 -0.468 0.000 2.470 56 G HA2 0.536 4.497 3.960 0.002 0.000 0.320 56 G HA3 0.536 4.497 3.960 0.002 0.000 0.320 56 G C -1.956 172.518 174.900 -0.711 0.000 1.245 56 G CA -0.665 43.593 45.100 -1.402 0.000 0.935 56 G HN 0.882 nan 8.290 nan 0.000 0.476 57 C N 2.644 121.495 119.300 -0.747 0.000 3.050 57 C HA 0.680 5.141 4.460 0.002 0.000 0.416 57 C C 0.214 174.933 174.990 -0.451 0.000 0.994 57 C CA -0.572 58.050 59.018 -0.661 0.000 1.222 57 C CB 0.361 27.317 27.740 -1.308 0.000 1.612 57 C HN 1.125 nan 8.230 nan 0.000 0.550 58 S N 4.579 120.130 115.700 -0.248 0.000 2.601 58 S HA 0.806 5.278 4.470 0.002 0.000 0.271 58 S C 0.059 174.453 174.600 -0.344 0.000 1.305 58 S CA 0.059 58.083 58.200 -0.294 0.000 1.022 58 S CB 1.592 64.683 63.200 -0.181 0.000 0.940 58 S HN 1.910 nan 8.310 nan 0.000 0.525 59 A N 1.472 123.942 122.820 -0.584 0.000 2.324 59 A HA 0.755 5.076 4.320 0.002 0.000 0.330 59 A C -0.827 176.271 177.584 -0.810 0.000 1.165 59 A CA -0.936 50.801 52.037 -0.499 0.000 0.813 59 A CB 0.252 18.997 19.000 -0.425 0.000 1.197 59 A HN 0.949 nan 8.150 nan 0.000 0.484 60 W N 0.657 121.829 121.300 -0.213 0.000 4.007 60 W HA 0.632 5.293 4.660 0.002 0.000 0.565 60 W C 0.670 177.103 176.519 -0.144 0.000 2.287 60 W CA 0.273 57.505 57.345 -0.188 0.000 0.957 60 W CB -0.197 29.187 29.460 -0.126 0.000 2.578 60 W HN 1.611 nan 8.180 nan 0.000 0.609 61 G N 0.769 109.698 108.800 0.214 0.000 3.153 61 G HA2 -0.193 3.769 3.960 0.002 0.000 0.686 61 G HA3 -0.193 3.769 3.960 0.002 0.000 0.686 61 G C -0.343 174.627 174.900 0.117 0.000 0.995 61 G CA -0.116 45.048 45.100 0.108 0.000 0.783 61 G HN 0.421 nan 8.290 nan 0.000 0.551 62 M N 1.101 120.767 119.600 0.110 0.000 2.200 62 M HA 0.130 4.611 4.480 0.002 0.000 0.265 62 M C 2.065 178.435 176.300 0.115 0.000 1.066 62 M CA 2.744 58.118 55.300 0.123 0.000 1.127 62 M CB -0.114 32.540 32.600 0.090 0.000 1.379 62 M HN 0.774 nan 8.290 nan 0.000 0.420 63 E N -0.434 119.817 120.200 0.085 0.000 2.225 63 E HA 0.034 4.385 4.350 0.002 0.000 0.202 63 E C 0.222 176.870 176.600 0.079 0.000 0.987 63 E CA 0.175 56.621 56.400 0.077 0.000 1.010 63 E CB -0.327 29.403 29.700 0.051 0.000 1.464 63 E HN 0.415 nan 8.360 nan 0.000 0.508 64 D N 1.349 121.773 120.400 0.040 0.000 2.447 64 D HA 0.047 4.688 4.640 0.002 0.000 0.265 64 D C 0.173 176.458 176.300 -0.024 0.000 1.250 64 D CA -0.484 53.515 54.000 -0.002 0.000 1.046 64 D CB 0.897 41.678 40.800 -0.032 0.000 1.095 64 D HN 0.028 nan 8.370 nan 0.000 0.555 65 L N -0.152 121.010 121.223 -0.103 0.000 2.319 65 L HA 0.259 4.600 4.340 0.002 0.000 0.280 65 L C -0.717 176.103 176.870 -0.083 0.000 1.099 65 L CA 0.024 54.795 54.840 -0.116 0.000 0.828 65 L CB 0.008 41.942 42.059 -0.208 0.000 1.150 65 L HN 0.438 nan 8.230 nan 0.000 0.442 66 E N 5.990 126.167 120.200 -0.037 0.000 2.191 66 E HA 0.371 4.722 4.350 0.002 0.000 0.263 66 E C -0.570 176.041 176.600 0.020 0.000 0.881 66 E CA -0.661 55.733 56.400 -0.010 0.000 0.757 66 E CB 2.257 31.975 29.700 0.030 0.000 1.147 66 E HN 0.657 nan 8.360 nan 0.000 0.414 67 M N 1.813 121.386 119.600 -0.044 0.000 2.245 67 M HA 0.013 4.495 4.480 0.002 0.000 0.330 67 M C 0.640 176.998 176.300 0.097 0.000 1.098 67 M CA 0.025 55.297 55.300 -0.047 0.000 1.172 67 M CB 0.396 32.902 32.600 -0.156 0.000 1.467 67 M HN 0.410 nan 8.290 nan 0.000 0.454 68 Q N 2.148 122.054 119.800 0.176 0.000 2.283 68 Q HA -0.128 4.214 4.340 0.002 0.000 0.301 68 Q C -0.028 176.020 176.000 0.079 0.000 1.063 68 Q CA 0.756 56.666 55.803 0.179 0.000 0.952 68 Q CB 0.610 29.488 28.738 0.234 0.000 1.166 68 Q HN 0.749 nan 8.270 nan 0.000 0.381 69 D N 2.812 123.202 120.400 -0.017 0.000 2.144 69 D HA -0.171 4.471 4.640 0.002 0.000 0.199 69 D C 0.693 177.002 176.300 0.014 0.000 0.984 69 D CA 1.481 55.470 54.000 -0.018 0.000 0.834 69 D CB 0.425 41.182 40.800 -0.071 0.000 0.955 69 D HN 0.567 nan 8.370 nan 0.000 0.465 70 D N -0.366 120.048 120.400 0.024 0.000 2.092 70 D HA -0.200 4.442 4.640 0.002 0.000 0.193 70 D C 1.849 178.180 176.300 0.052 0.000 0.994 70 D CA 0.738 54.751 54.000 0.021 0.000 0.828 70 D CB -0.581 40.227 40.800 0.012 0.000 0.963 70 D HN 0.290 nan 8.370 nan 0.000 0.450 71 F N 1.276 121.208 119.950 -0.029 0.000 2.095 71 F HA -0.205 4.323 4.527 0.001 0.000 0.298 71 F C 2.267 178.061 175.800 -0.010 0.000 1.104 71 F CA 0.828 58.817 58.000 -0.018 0.000 1.232 71 F CB -0.277 38.696 39.000 -0.047 0.000 0.987 71 F HN -0.116 nan 8.300 nan 0.000 0.475 72 L N 0.015 121.338 121.223 0.167 0.000 2.043 72 L HA -0.261 4.080 4.340 0.002 0.000 0.212 72 L C 2.398 179.289 176.870 0.035 0.000 1.075 72 L CA 2.237 57.133 54.840 0.093 0.000 0.752 72 L CB -1.261 40.829 42.059 0.051 0.000 0.891 72 L HN 0.100 nan 8.230 nan 0.000 0.432 73 S N -0.909 114.788 115.700 -0.005 0.000 2.419 73 S HA -0.147 4.324 4.470 0.002 0.000 0.235 73 S C 1.746 176.316 174.600 -0.051 0.000 1.019 73 S CA 1.471 59.656 58.200 -0.025 0.000 0.982 73 S CB -0.398 62.785 63.200 -0.029 0.000 0.789 73 S HN 0.478 nan 8.310 nan 0.000 0.490 74 L N -0.149 121.009 121.223 -0.109 0.000 2.249 74 L HA 0.281 4.622 4.340 0.002 0.000 0.207 74 L C 1.734 178.555 176.870 -0.082 0.000 1.090 74 L CA 1.099 55.858 54.840 -0.135 0.000 0.802 74 L CB -0.431 41.473 42.059 -0.259 0.000 0.947 74 L HN 0.220 nan 8.230 nan 0.000 0.453 75 F N 0.905 120.623 119.950 -0.386 0.000 2.171 75 F HA -0.201 4.327 4.527 0.003 0.000 0.300 75 F C 2.472 178.091 175.800 -0.302 0.000 1.090 75 F CA 1.905 59.581 58.000 -0.540 0.000 1.293 75 F CB -0.196 38.526 39.000 -0.462 0.000 1.013 75 F HN 0.317 nan 8.300 nan 0.000 0.486 76 E N -0.154 119.985 120.200 -0.103 0.000 2.265 76 E HA -0.179 4.173 4.350 0.002 0.000 0.196 76 E C 0.905 177.445 176.600 -0.101 0.000 0.996 76 E CA 1.144 57.476 56.400 -0.114 0.000 0.832 76 E CB -0.021 29.654 29.700 -0.042 0.000 0.756 76 E HN 0.390 nan 8.360 nan 0.000 0.491 77 E N -0.395 119.775 120.200 -0.051 0.000 2.558 77 E HA 0.012 4.364 4.350 0.002 0.000 0.205 77 E C 0.602 177.226 176.600 0.040 0.000 1.006 77 E CA -0.273 56.118 56.400 -0.015 0.000 0.961 77 E CB 0.033 29.722 29.700 -0.018 0.000 1.044 77 E HN 0.252 nan 8.360 nan 0.000 0.465 78 F N 2.507 122.298 119.950 -0.266 0.000 2.250 78 F HA -0.170 4.357 4.527 0.001 0.000 0.301 78 F C 1.673 177.377 175.800 -0.159 0.000 1.077 78 F CA 1.109 58.953 58.000 -0.261 0.000 1.348 78 F CB -0.057 38.684 39.000 -0.433 0.000 1.040 78 F HN 0.077 nan 8.300 nan 0.000 0.509 79 D N -0.350 120.063 120.400 0.021 0.000 2.182 79 D HA -0.180 4.461 4.640 0.002 0.000 0.201 79 D C 1.883 178.169 176.300 -0.023 0.000 0.986 79 D CA 1.047 55.039 54.000 -0.013 0.000 0.847 79 D CB -0.308 40.477 40.800 -0.025 0.000 0.942 79 D HN 0.394 nan 8.370 nan 0.000 0.467 80 R N -0.040 120.443 120.500 -0.028 0.000 2.334 80 R HA 0.252 4.593 4.340 0.002 0.000 0.216 80 R C 2.285 178.563 176.300 -0.037 0.000 0.905 80 R CA -0.169 55.914 56.100 -0.027 0.000 1.064 80 R CB 0.434 30.721 30.300 -0.022 0.000 1.046 80 R HN 0.189 nan 8.270 nan 0.000 0.508 81 I N 0.405 120.934 120.570 -0.068 0.000 2.353 81 I HA -0.067 4.104 4.170 0.002 0.000 0.248 81 I C 1.056 177.141 176.117 -0.054 0.000 1.119 81 I CA 1.354 62.601 61.300 -0.089 0.000 1.417 81 I CB -0.112 37.762 38.000 -0.211 0.000 1.078 81 I HN 0.425 nan 8.210 nan 0.000 0.421 82 G N 0.833 109.603 108.800 -0.049 0.000 2.288 82 G HA2 -0.192 3.769 3.960 0.002 0.000 0.205 82 G HA3 -0.192 3.769 3.960 0.002 0.000 0.205 82 G C 0.500 175.391 174.900 -0.014 0.000 1.071 82 G CA -0.255 44.833 45.100 -0.019 0.000 0.788 82 G HN 0.273 nan 8.290 nan 0.000 0.491 83 L N -0.117 121.088 121.223 -0.030 0.000 2.478 83 L HA 0.280 4.621 4.340 0.002 0.000 0.223 83 L C 2.155 179.036 176.870 0.018 0.000 1.140 83 L CA 0.691 55.527 54.840 -0.007 0.000 0.842 83 L CB -0.243 41.807 42.059 -0.016 0.000 0.953 83 L HN 0.625 nan 8.230 nan 0.000 0.452 84 A N 0.350 123.178 122.820 0.013 0.000 2.546 84 A HA 0.336 4.657 4.320 0.002 0.000 0.243 84 A C 1.493 179.089 177.584 0.021 0.000 1.063 84 A CA 0.737 52.785 52.037 0.019 0.000 0.757 84 A CB -0.282 18.726 19.000 0.013 0.000 0.991 84 A HN 0.579 nan 8.150 nan 0.000 0.503 85 G N 2.160 110.975 108.800 0.024 0.000 2.212 85 G HA2 -0.275 3.687 3.960 0.002 0.000 0.266 85 G HA3 -0.275 3.687 3.960 0.002 0.000 0.266 85 G C 0.514 175.428 174.900 0.024 0.000 0.978 85 G CA 0.830 45.943 45.100 0.022 0.000 0.632 85 G HN 0.943 nan 8.290 nan 0.000 0.537 86 R N 0.469 120.986 120.500 0.029 0.000 2.532 86 R HA 0.555 4.896 4.340 0.002 0.000 0.272 86 R C 0.317 176.637 176.300 0.033 0.000 1.032 86 R CA -0.530 55.587 56.100 0.029 0.000 1.089 86 R CB 0.704 31.022 30.300 0.030 0.000 1.098 86 R HN 0.211 nan 8.270 nan 0.000 0.526 87 K N 1.025 121.438 120.400 0.022 0.000 2.174 87 K HA 0.409 4.731 4.320 0.002 0.000 0.275 87 K C -0.775 175.840 176.600 0.026 0.000 1.015 87 K CA -0.481 55.818 56.287 0.021 0.000 0.933 87 K CB 1.516 34.013 32.500 -0.005 0.000 1.025 87 K HN 0.131 nan 8.250 nan 0.000 0.463 88 V N 0.931 120.882 119.914 0.061 0.000 2.971 88 V HA 0.720 4.841 4.120 0.002 0.000 0.309 88 V C -1.217 174.965 176.094 0.147 0.000 1.130 88 V CA -0.816 61.547 62.300 0.104 0.000 0.964 88 V CB 2.052 33.998 31.823 0.206 0.000 1.029 88 V HN 0.968 nan 8.190 nan 0.000 0.427 89 A N 2.350 125.293 122.820 0.204 0.000 2.539 89 A HA 1.030 5.351 4.320 0.002 0.000 0.296 89 A C -0.806 177.051 177.584 0.455 0.000 1.073 89 A CA -0.130 52.103 52.037 0.327 0.000 0.700 89 A CB 1.995 21.169 19.000 0.290 0.000 1.296 89 A HN 1.682 nan 8.150 nan 0.000 0.405 90 A N 0.519 123.607 122.820 0.446 0.000 2.374 90 A HA 0.970 5.292 4.320 0.002 0.000 0.317 90 A C -0.704 176.975 177.584 0.158 0.000 1.094 90 A CA -0.478 51.737 52.037 0.297 0.000 0.765 90 A CB 0.662 19.752 19.000 0.149 0.000 1.268 90 A HN 1.908 nan 8.150 nan 0.000 0.438 91 F N -1.137 118.725 119.950 -0.147 0.000 2.650 91 F HA 0.961 5.489 4.527 0.002 0.000 0.320 91 F C -0.296 175.340 175.800 -0.272 0.000 1.091 91 F CA -1.053 56.725 58.000 -0.370 0.000 0.962 91 F CB 1.414 40.112 39.000 -0.504 0.000 1.363 91 F HN 1.221 nan 8.300 nan 0.000 0.482 92 A N 0.687 123.381 122.820 -0.210 0.000 2.590 92 A HA 0.597 4.919 4.320 0.002 0.000 0.296 92 A C -1.474 175.977 177.584 -0.222 0.000 1.050 92 A CA -0.340 51.517 52.037 -0.300 0.000 0.697 92 A CB 0.960 19.717 19.000 -0.405 0.000 1.277 92 A HN 1.216 nan 8.150 nan 0.000 0.411 93 S N -0.170 115.410 115.700 -0.200 0.000 2.585 93 S HA 0.837 5.309 4.470 0.002 0.000 0.277 93 S C 0.352 174.775 174.600 -0.296 0.000 1.241 93 S CA 0.513 58.603 58.200 -0.183 0.000 1.041 93 S CB 1.124 64.264 63.200 -0.100 0.000 0.987 93 S HN 2.225 nan 8.310 nan 0.000 0.512 94 G N 1.601 110.246 108.800 -0.257 0.000 2.619 94 G HA2 0.474 4.435 3.960 0.002 0.000 0.305 94 G HA3 0.474 4.435 3.960 0.002 0.000 0.305 94 G C -2.158 172.781 174.900 0.064 0.000 1.330 94 G CA -0.501 44.427 45.100 -0.288 0.000 0.789 94 G HN 0.584 nan 8.290 nan 0.000 0.487 95 D N -0.418 120.108 120.400 0.210 0.000 2.473 95 D HA 0.296 4.937 4.640 0.002 0.000 0.253 95 D C 1.233 177.774 176.300 0.403 0.000 1.233 95 D CA -0.474 53.720 54.000 0.323 0.000 0.908 95 D CB 1.848 42.831 40.800 0.306 0.000 1.170 95 D HN 0.218 nan 8.370 nan 0.000 0.558 96 Q N 1.798 121.671 119.800 0.121 0.000 2.217 96 Q HA -0.197 4.145 4.340 0.002 0.000 0.209 96 Q C 0.676 176.634 176.000 -0.070 0.000 0.988 96 Q CA 1.270 56.921 55.803 -0.252 0.000 0.878 96 Q CB 0.211 28.706 28.738 -0.406 0.000 0.909 96 Q HN 0.651 nan 8.270 nan 0.000 0.424 97 E N -0.676 119.515 120.200 -0.016 0.000 2.515 97 E HA -0.091 4.260 4.350 0.002 0.000 0.201 97 E C -0.397 176.097 176.600 -0.177 0.000 1.071 97 E CA 0.157 56.495 56.400 -0.103 0.000 0.880 97 E CB 0.055 29.674 29.700 -0.135 0.000 0.828 97 E HN 0.266 nan 8.360 nan 0.000 0.540 98 Y N -0.076 120.219 120.300 -0.009 0.000 2.453 98 Y HA 0.100 4.651 4.550 0.002 0.000 0.326 98 Y C 1.498 177.389 175.900 -0.015 0.000 1.186 98 Y CA -0.492 57.610 58.100 0.004 0.000 1.200 98 Y CB 1.101 39.577 38.460 0.027 0.000 1.247 98 Y HN -0.173 nan 8.280 nan 0.000 0.482 99 E N 0.065 120.338 120.200 0.122 0.000 2.047 99 E HA -0.143 4.209 4.350 0.002 0.000 0.191 99 E C -0.200 176.300 176.600 -0.166 0.000 0.987 99 E CA 0.777 57.125 56.400 -0.086 0.000 0.799 99 E CB 0.066 29.654 29.700 -0.187 0.000 0.752 99 E HN 0.529 nan 8.360 nan 0.000 0.449 100 H N 0.138 119.279 119.070 0.118 0.000 2.702 100 H HA 0.048 4.606 4.556 0.002 0.000 0.252 100 H C -0.876 174.500 175.328 0.080 0.000 1.493 100 H CA -0.483 55.606 56.048 0.070 0.000 1.273 100 H CB -0.506 29.260 29.762 0.007 0.000 1.537 100 H HN 0.094 nan 8.280 nan 0.000 0.547 101 F N 2.425 122.390 119.950 0.025 0.000 2.557 101 F HA 0.005 4.533 4.527 0.002 0.000 0.384 101 F C 0.651 176.417 175.800 -0.057 0.000 1.057 101 F CA -0.533 57.455 58.000 -0.020 0.000 1.169 101 F CB -0.083 38.903 39.000 -0.022 0.000 1.070 101 F HN 0.633 nan 8.300 nan 0.000 0.554 102 C N 4.761 123.684 119.300 -0.629 0.000 3.727 102 C HA -0.186 4.275 4.460 0.002 0.000 0.293 102 C C 1.986 176.772 174.990 -0.339 0.000 1.339 102 C CA 0.579 59.239 59.018 -0.596 0.000 2.150 102 C CB -2.501 24.764 27.740 -0.792 0.000 1.383 102 C HN 1.161 nan 8.230 nan 0.000 0.614 103 G N -0.074 108.585 108.800 -0.235 0.000 2.509 103 G HA2 0.151 4.112 3.960 0.002 0.000 0.218 103 G HA3 0.151 4.112 3.960 0.002 0.000 0.218 103 G C 1.468 176.234 174.900 -0.223 0.000 1.124 103 G CA 0.809 45.813 45.100 -0.161 0.000 0.776 103 G HN 1.083 nan 8.290 nan 0.000 0.547 104 A N 0.075 122.713 122.820 -0.302 0.000 2.015 104 A HA 0.181 4.502 4.320 0.002 0.000 0.219 104 A C 2.503 179.891 177.584 -0.326 0.000 1.163 104 A CA 1.344 53.160 52.037 -0.369 0.000 0.646 104 A CB -0.260 18.460 19.000 -0.468 0.000 0.806 104 A HN 0.215 nan 8.150 nan 0.000 0.448 105 V N 1.138 120.891 119.914 -0.268 0.000 2.270 105 V HA -0.129 3.992 4.120 0.002 0.000 0.245 105 V C -0.129 175.917 176.094 -0.080 0.000 1.043 105 V CA 2.366 64.558 62.300 -0.181 0.000 1.014 105 V CB -1.281 30.433 31.823 -0.181 0.000 0.645 105 V HN 0.437 nan 8.190 nan 0.000 0.447 106 P HA -0.139 nan 4.420 nan 0.000 0.218 106 P C 1.562 178.856 177.300 -0.010 0.000 1.149 106 P CA 2.082 65.172 63.100 -0.015 0.000 0.817 106 P CB -0.037 31.656 31.700 -0.012 0.000 0.785 107 A N 0.199 122.978 122.820 -0.068 0.000 1.873 107 A HA -0.132 4.190 4.320 0.002 0.000 0.215 107 A C 2.366 179.972 177.584 0.036 0.000 1.186 107 A CA 1.305 53.309 52.037 -0.054 0.000 0.616 107 A CB -1.536 17.357 19.000 -0.177 0.000 0.823 107 A HN 0.099 nan 8.150 nan 0.000 0.442 108 I N -0.378 120.180 120.570 -0.020 0.000 2.226 108 I HA -0.277 3.894 4.170 0.002 0.000 0.245 108 I C 2.450 178.719 176.117 0.254 0.000 1.100 108 I CA 1.671 63.064 61.300 0.156 0.000 1.374 108 I CB -0.467 37.589 38.000 0.093 0.000 1.057 108 I HN 0.422 nan 8.210 nan 0.000 0.413 109 E N 0.466 120.771 120.200 0.175 0.000 2.153 109 E HA -0.239 4.112 4.350 0.002 0.000 0.194 109 E C 2.047 178.745 176.600 0.162 0.000 0.988 109 E CA 1.139 57.649 56.400 0.183 0.000 0.811 109 E CB -0.004 29.775 29.700 0.132 0.000 0.746 109 E HN 0.520 nan 8.360 nan 0.000 0.466 110 E N 0.025 120.305 120.200 0.133 0.000 2.122 110 E HA -0.111 4.241 4.350 0.002 0.000 0.190 110 E C 2.076 178.745 176.600 0.114 0.000 0.977 110 E CA 0.294 56.758 56.400 0.106 0.000 0.820 110 E CB 0.130 29.876 29.700 0.076 0.000 0.770 110 E HN -0.060 nan 8.360 nan 0.000 0.462 111 R N 1.165 121.752 120.500 0.146 0.000 2.081 111 R HA -0.073 4.268 4.340 0.002 0.000 0.235 111 R C 1.988 178.395 176.300 0.178 0.000 1.131 111 R CA 1.557 57.710 56.100 0.089 0.000 0.960 111 R CB -0.492 29.753 30.300 -0.092 0.000 0.856 111 R HN 0.126 nan 8.270 nan 0.000 0.436 112 A N 0.622 123.610 122.820 0.280 0.000 1.902 112 A HA -0.167 4.154 4.320 0.002 0.000 0.217 112 A C 1.942 179.627 177.584 0.168 0.000 1.181 112 A CA 1.732 53.937 52.037 0.281 0.000 0.623 112 A CB -0.384 18.826 19.000 0.350 0.000 0.818 112 A HN 0.375 nan 8.150 nan 0.000 0.443 113 K N -0.316 120.167 120.400 0.139 0.000 2.057 113 K HA -0.128 4.194 4.320 0.002 0.000 0.206 113 K C 1.854 178.498 176.600 0.073 0.000 1.050 113 K CA 1.515 57.859 56.287 0.096 0.000 0.935 113 K CB -0.193 32.358 32.500 0.085 0.000 0.715 113 K HN 0.606 nan 8.250 nan 0.000 0.439 114 E N 0.750 120.992 120.200 0.070 0.000 2.204 114 E HA -0.140 4.211 4.350 0.002 0.000 0.195 114 E C 1.400 178.025 176.600 0.042 0.000 0.990 114 E CA 0.767 57.195 56.400 0.046 0.000 0.821 114 E CB 0.014 29.734 29.700 0.033 0.000 0.750 114 E HN 0.237 nan 8.360 nan 0.000 0.477 115 L N -0.675 120.584 121.223 0.060 0.000 2.628 115 L HA 0.224 4.565 4.340 0.002 0.000 0.229 115 L C 1.044 177.940 176.870 0.042 0.000 1.137 115 L CA 0.170 55.038 54.840 0.048 0.000 0.909 115 L CB 0.479 42.576 42.059 0.064 0.000 1.137 115 L HN 0.274 nan 8.230 nan 0.000 0.470 116 G N -0.023 108.806 108.800 0.048 0.000 2.134 116 G HA2 -0.187 3.774 3.960 0.002 0.000 0.209 116 G HA3 -0.187 3.774 3.960 0.002 0.000 0.209 116 G C 0.248 175.177 174.900 0.049 0.000 0.993 116 G CA -0.061 45.064 45.100 0.041 0.000 0.669 116 G HN 0.436 nan 8.290 nan 0.000 0.519 117 A N -0.482 122.379 122.820 0.069 0.000 2.271 117 A HA 0.859 5.180 4.320 0.002 0.000 0.288 117 A C 0.455 178.082 177.584 0.073 0.000 1.094 117 A CA 0.547 52.630 52.037 0.077 0.000 0.828 117 A CB 0.886 19.955 19.000 0.116 0.000 1.091 117 A HN 0.731 nan 8.150 nan 0.000 0.493 118 T N 2.302 116.896 114.554 0.066 0.000 2.791 118 T HA 0.366 4.718 4.350 0.002 0.000 0.288 118 T C -0.087 174.654 174.700 0.069 0.000 0.999 118 T CA -0.236 61.900 62.100 0.059 0.000 0.952 118 T CB 0.379 69.271 68.868 0.040 0.000 0.938 118 T HN 0.380 nan 8.240 nan 0.000 0.444 119 I N 4.863 125.481 120.570 0.081 0.000 2.576 119 I HA 0.084 4.255 4.170 0.002 0.000 0.288 119 I C 1.590 177.745 176.117 0.065 0.000 1.126 119 I CA -0.129 61.227 61.300 0.094 0.000 1.362 119 I CB -0.463 37.601 38.000 0.107 0.000 1.419 119 I HN 0.760 nan 8.210 nan 0.000 0.533 120 I N 4.797 125.396 120.570 0.049 0.000 2.202 120 I HA -0.139 4.033 4.170 0.002 0.000 0.242 120 I C 1.144 177.259 176.117 -0.005 0.000 1.091 120 I CA 1.064 62.365 61.300 0.003 0.000 1.368 120 I CB 0.263 38.238 38.000 -0.042 0.000 1.058 120 I HN 0.718 nan 8.210 nan 0.000 0.410 121 A N -0.093 122.741 122.820 0.024 0.000 2.587 121 A HA 0.450 4.771 4.320 0.002 0.000 0.293 121 A C -0.708 176.984 177.584 0.181 0.000 1.087 121 A CA -0.645 51.420 52.037 0.047 0.000 0.692 121 A CB 0.903 19.841 19.000 -0.102 0.000 1.291 121 A HN 0.109 nan 8.150 nan 0.000 0.407 122 E N 0.653 120.964 120.200 0.185 0.000 2.392 122 E HA 0.327 4.678 4.350 0.002 0.000 0.264 122 E C 0.772 177.539 176.600 0.279 0.000 1.024 122 E CA 0.276 56.790 56.400 0.191 0.000 0.903 122 E CB 0.656 30.437 29.700 0.135 0.000 0.963 122 E HN 0.825 nan 8.360 nan 0.000 0.432 123 G N 2.476 111.386 108.800 0.183 0.000 2.265 123 G HA2 0.049 4.011 3.960 0.002 0.000 0.240 123 G HA3 0.049 4.011 3.960 0.002 0.000 0.240 123 G C -0.237 174.633 174.900 -0.050 0.000 1.270 123 G CA -0.357 44.796 45.100 0.090 0.000 0.901 123 G HN 0.323 nan 8.290 nan 0.000 0.507 124 L N 2.024 123.021 121.223 -0.377 0.000 2.361 124 L HA 0.422 4.764 4.340 0.002 0.000 0.278 124 L C 0.180 176.893 176.870 -0.261 0.000 1.113 124 L CA 0.046 54.628 54.840 -0.430 0.000 0.849 124 L CB 0.323 41.810 42.059 -0.954 0.000 1.155 124 L HN 0.457 nan 8.230 nan 0.000 0.452 125 K N 7.958 128.268 120.400 -0.151 0.000 2.450 125 K HA 0.634 4.955 4.320 0.002 0.000 0.257 125 K C -0.813 175.762 176.600 -0.040 0.000 0.953 125 K CA -0.468 55.689 56.287 -0.216 0.000 0.844 125 K CB 1.643 34.016 32.500 -0.211 0.000 1.103 125 K HN 0.805 nan 8.250 nan 0.000 0.429 126 M N -0.575 118.973 119.600 -0.086 0.000 2.843 126 M HA 0.506 4.987 4.480 0.002 0.000 0.273 126 M C -1.414 174.958 176.300 0.120 0.000 1.286 126 M CA -1.045 54.324 55.300 0.114 0.000 0.807 126 M CB 1.944 34.570 32.600 0.044 0.000 1.684 126 M HN 0.203 nan 8.290 nan 0.000 0.458 127 E N 0.367 120.662 120.200 0.158 0.000 2.207 127 E HA 0.695 5.046 4.350 0.002 0.000 0.270 127 E C -0.011 176.617 176.600 0.046 0.000 0.927 127 E CA -0.364 56.104 56.400 0.114 0.000 0.799 127 E CB 1.948 31.729 29.700 0.135 0.000 1.172 127 E HN 1.052 nan 8.360 nan 0.000 0.404 128 G N 2.504 111.318 108.800 0.024 0.000 2.697 128 G HA2 -0.252 3.709 3.960 0.002 0.000 0.240 128 G HA3 -0.252 3.709 3.960 0.002 0.000 0.240 128 G C -0.395 174.508 174.900 0.004 0.000 1.346 128 G CA 0.001 45.110 45.100 0.014 0.000 0.887 128 G HN 0.704 nan 8.290 nan 0.000 0.569 129 D N -0.438 119.964 120.400 0.004 0.000 2.398 129 D HA 0.621 5.262 4.640 0.002 0.000 0.264 129 D C 1.748 178.042 176.300 -0.009 0.000 1.263 129 D CA 0.700 54.698 54.000 -0.004 0.000 1.037 129 D CB -0.075 40.723 40.800 -0.002 0.000 1.101 129 D HN 1.159 nan 8.370 nan 0.000 0.551 130 A N -0.436 122.372 122.820 -0.019 0.000 1.898 130 A HA -0.121 4.201 4.320 0.002 0.000 0.216 130 A C 2.080 179.656 177.584 -0.013 0.000 1.181 130 A CA 1.521 53.544 52.037 -0.025 0.000 0.620 130 A CB -1.088 17.888 19.000 -0.039 0.000 0.819 130 A HN 0.442 nan 8.150 nan 0.000 0.442 131 S N 0.221 115.915 115.700 -0.009 0.000 2.500 131 S HA -0.121 4.351 4.470 0.002 0.000 0.239 131 S C 1.674 176.274 174.600 0.000 0.000 0.989 131 S CA 0.899 59.096 58.200 -0.004 0.000 0.951 131 S CB -0.488 62.711 63.200 -0.002 0.000 0.759 131 S HN 0.736 nan 8.310 nan 0.000 0.523 132 N N 0.855 119.556 118.700 0.002 0.000 2.424 132 N HA -0.062 4.679 4.740 0.002 0.000 0.178 132 N C -0.437 175.079 175.510 0.009 0.000 1.060 132 N CA 0.741 53.796 53.050 0.007 0.000 0.901 132 N CB 0.353 38.846 38.487 0.011 0.000 0.979 132 N HN 0.140 nan 8.380 nan 0.000 0.451 133 D N -0.536 119.869 120.400 0.007 0.000 3.449 133 D HA 0.152 4.793 4.640 0.002 0.000 0.262 133 D C -2.013 174.292 176.300 0.008 0.000 1.343 133 D CA -1.002 53.005 54.000 0.011 0.000 0.787 133 D CB 0.781 41.593 40.800 0.020 0.000 1.412 133 D HN 0.062 nan 8.370 nan 0.000 0.652 134 P HA -0.159 nan 4.420 nan 0.000 0.218 134 P C 1.093 178.400 177.300 0.011 0.000 1.148 134 P CA 1.078 64.180 63.100 0.004 0.000 0.822 134 P CB 0.554 32.255 31.700 0.002 0.000 0.784 135 E N 0.750 120.959 120.200 0.016 0.000 2.047 135 E HA -0.116 4.235 4.350 0.002 0.000 0.191 135 E C 2.270 178.892 176.600 0.036 0.000 0.987 135 E CA 1.401 57.815 56.400 0.023 0.000 0.799 135 E CB -1.374 28.338 29.700 0.021 0.000 0.752 135 E HN 0.205 nan 8.360 nan 0.000 0.449 136 A N 1.757 124.598 122.820 0.035 0.000 1.940 136 A HA -0.131 4.190 4.320 0.002 0.000 0.219 136 A C 2.647 180.267 177.584 0.060 0.000 1.176 136 A CA 1.659 53.724 52.037 0.048 0.000 0.631 136 A CB -0.726 18.295 19.000 0.035 0.000 0.814 136 A HN 0.137 nan 8.150 nan 0.000 0.446 137 V N -0.375 119.560 119.914 0.034 0.000 2.270 137 V HA -0.184 3.937 4.120 0.002 0.000 0.245 137 V C 3.027 179.170 176.094 0.081 0.000 1.043 137 V CA 1.854 64.176 62.300 0.037 0.000 1.014 137 V CB -1.336 30.479 31.823 -0.012 0.000 0.645 137 V HN 0.583 nan 8.190 nan 0.000 0.447 138 A N -0.556 122.292 122.820 0.046 0.000 1.972 138 A HA -0.214 4.107 4.320 0.002 0.000 0.219 138 A C 2.538 180.148 177.584 0.043 0.000 1.169 138 A CA 2.148 54.206 52.037 0.034 0.000 0.635 138 A CB -0.629 18.382 19.000 0.018 0.000 0.810 138 A HN 0.488 nan 8.150 nan 0.000 0.446 139 S N -1.636 114.105 115.700 0.068 0.000 2.371 139 S HA -0.104 4.367 4.470 0.002 0.000 0.224 139 S C 1.740 176.397 174.600 0.094 0.000 1.029 139 S CA 1.264 59.505 58.200 0.068 0.000 0.978 139 S CB -0.502 62.743 63.200 0.074 0.000 0.833 139 S HN 0.573 nan 8.310 nan 0.000 0.466 140 F N 2.608 122.548 119.950 -0.016 0.000 2.134 140 F HA 0.041 4.569 4.527 0.002 0.000 0.299 140 F C 2.282 178.061 175.800 -0.035 0.000 1.097 140 F CA 1.249 59.237 58.000 -0.019 0.000 1.264 140 F CB -0.919 38.064 39.000 -0.028 0.000 1.001 140 F HN 0.273 nan 8.300 nan 0.000 0.479 141 A N -0.151 122.632 122.820 -0.061 0.000 1.933 141 A HA -0.174 4.147 4.320 0.002 0.000 0.218 141 A C 2.203 179.700 177.584 -0.145 0.000 1.175 141 A CA 1.694 53.640 52.037 -0.151 0.000 0.628 141 A CB -0.848 18.125 19.000 -0.046 0.000 0.814 141 A HN 0.533 nan 8.150 nan 0.000 0.444 142 E N -0.136 120.016 120.200 -0.080 0.000 2.031 142 E HA -0.217 4.134 4.350 0.002 0.000 0.193 142 E C 1.567 178.111 176.600 -0.093 0.000 0.994 142 E CA 1.376 57.740 56.400 -0.060 0.000 0.800 142 E CB -0.216 29.470 29.700 -0.024 0.000 0.752 142 E HN 0.545 nan 8.360 nan 0.000 0.447 143 D N 0.070 120.398 120.400 -0.120 0.000 2.116 143 D HA -0.154 4.487 4.640 0.002 0.000 0.193 143 D C 2.039 178.223 176.300 -0.194 0.000 0.998 143 D CA 0.877 54.796 54.000 -0.134 0.000 0.836 143 D CB -0.376 40.348 40.800 -0.126 0.000 0.951 143 D HN 0.027 nan 8.370 nan 0.000 0.449 144 V N 0.839 120.560 119.914 -0.322 0.000 2.244 144 V HA -0.207 3.914 4.120 0.002 0.000 0.244 144 V C 2.694 178.665 176.094 -0.204 0.000 1.042 144 V CA 1.126 63.239 62.300 -0.312 0.000 1.006 144 V CB -0.625 30.938 31.823 -0.434 0.000 0.641 144 V HN 0.211 nan 8.190 nan 0.000 0.446 145 L N -0.095 121.025 121.223 -0.172 0.000 2.103 145 L HA -0.259 4.083 4.340 0.002 0.000 0.215 145 L C 2.605 179.439 176.870 -0.059 0.000 1.080 145 L CA 1.532 56.311 54.840 -0.102 0.000 0.764 145 L CB -0.571 41.473 42.059 -0.025 0.000 0.890 145 L HN 0.327 nan 8.230 nan 0.000 0.435 146 K N -0.567 119.797 120.400 -0.060 0.000 2.296 146 K HA -0.053 4.269 4.320 0.002 0.000 0.200 146 K C 1.821 178.399 176.600 -0.036 0.000 1.048 146 K CA 0.750 57.017 56.287 -0.032 0.000 0.966 146 K CB -0.119 32.364 32.500 -0.029 0.000 0.754 146 K HN 0.368 nan 8.250 nan 0.000 0.466 147 Q N 0.211 119.974 119.800 -0.061 0.000 2.360 147 Q HA 0.205 4.546 4.340 0.002 0.000 0.202 147 Q C 1.006 176.973 176.000 -0.054 0.000 0.915 147 Q CA 0.036 55.809 55.803 -0.050 0.000 0.943 147 Q CB 0.260 28.964 28.738 -0.056 0.000 1.064 147 Q HN 0.267 nan 8.270 nan 0.000 0.511 148 L N 0.000 121.178 121.223 -0.074 0.000 2.949 148 L HA 0.000 4.341 4.340 0.002 0.000 0.249 148 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 148 L CB 0.000 41.923 42.059 -0.227 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502