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 3q0x_1_B DATA FIRST_RESID 15 DATA SEQUENCE GFDLSTATTL FWRPVPVHVK QQDREDVLEE LTFRILTGVA KQNHNLRILR DATA SEQUENCE IHISSDSDLF FLHTLEVSEE DFQSLKNDQG ILVDFASFPG KIISLLEKCI DATA SEQUENCE LAQPGDSPRF QAVLTIRGGE SVFKIVEIND EKQLPHITLA FRPGNDSVVK DATA SEQUENCE QFLAFRLSEV KGTCHDLSDD LSRTRDDRDS MVAQLAQCRQ QLAQLREQYD DATA SEQUENCE KH 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 15 G C 0.000 174.976 174.900 0.126 0.000 0.946 15 G CA 0.000 45.149 45.100 0.082 0.000 0.502 16 F N 3.037 122.985 119.950 -0.004 0.000 2.445 16 F HA 0.496 5.025 4.527 0.002 0.000 0.359 16 F C 0.538 176.332 175.800 -0.011 0.000 1.101 16 F CA 0.117 58.113 58.000 -0.007 0.000 1.177 16 F CB 0.521 39.513 39.000 -0.014 0.000 1.110 16 F HN 0.523 nan 8.300 nan 0.000 0.522 17 D N 6.783 126.885 120.400 -0.498 0.000 2.441 17 D HA 0.381 5.023 4.640 0.002 0.000 0.221 17 D C 0.830 176.810 176.300 -0.534 0.000 1.156 17 D CA -0.508 53.266 54.000 -0.377 0.000 0.896 17 D CB 0.323 40.982 40.800 -0.235 0.000 1.028 17 D HN 0.712 nan 8.370 nan 0.000 0.509 18 L N 1.154 122.184 121.223 -0.321 0.000 2.549 18 L HA 0.047 4.388 4.340 0.002 0.000 0.230 18 L C 3.130 179.992 176.870 -0.013 0.000 1.162 18 L CA 1.752 56.475 54.840 -0.195 0.000 0.834 18 L CB -0.493 41.434 42.059 -0.219 0.000 0.947 18 L HN 0.606 nan 8.230 nan 0.000 0.452 19 S N -0.312 115.358 115.700 -0.051 0.000 2.348 19 S HA -0.050 4.422 4.470 0.002 0.000 0.219 19 S C 2.100 176.679 174.600 -0.035 0.000 1.033 19 S CA 1.691 59.887 58.200 -0.007 0.000 0.974 19 S CB -0.850 62.338 63.200 -0.019 0.000 0.868 19 S HN 0.440 nan 8.310 nan 0.000 0.459 20 T N 0.729 115.222 114.554 -0.101 0.000 3.148 20 T HA 0.702 5.053 4.350 0.002 0.000 0.253 20 T C 0.938 175.585 174.700 -0.088 0.000 1.134 20 T CA 0.729 62.777 62.100 -0.086 0.000 1.051 20 T CB -0.672 68.141 68.868 -0.091 0.000 0.959 20 T HN 0.727 nan 8.240 nan 0.000 0.525 21 A N 1.154 123.897 122.820 -0.128 0.000 2.492 21 A HA 0.517 4.838 4.320 0.002 0.000 0.236 21 A C 0.440 178.054 177.584 0.050 0.000 1.078 21 A CA 0.220 52.224 52.037 -0.054 0.000 0.773 21 A CB 0.033 19.012 19.000 -0.035 0.000 1.023 21 A HN 0.285 nan 8.150 nan 0.000 0.504 22 T N 1.499 116.111 114.554 0.097 0.000 2.881 22 T HA 0.445 4.796 4.350 0.002 0.000 0.291 22 T C -0.313 174.452 174.700 0.108 0.000 0.990 22 T CA -0.261 61.896 62.100 0.095 0.000 0.976 22 T CB 1.284 70.201 68.868 0.082 0.000 0.970 22 T HN 0.605 nan 8.240 nan 0.000 0.438 23 T N 3.934 118.556 114.554 0.113 0.000 2.794 23 T HA 0.296 4.647 4.350 0.002 0.000 0.296 23 T C 1.314 176.100 174.700 0.144 0.000 0.949 23 T CA -0.361 61.814 62.100 0.126 0.000 1.101 23 T CB 0.309 69.264 68.868 0.144 0.000 0.905 23 T HN 0.431 nan 8.240 nan 0.000 0.516 24 L N 2.330 123.646 121.223 0.154 0.000 2.470 24 L HA 0.496 4.838 4.340 0.002 0.000 0.219 24 L C 0.152 177.181 176.870 0.266 0.000 1.071 24 L CA 0.173 55.109 54.840 0.160 0.000 0.850 24 L CB 0.288 42.409 42.059 0.104 0.000 1.040 24 L HN 0.504 nan 8.230 nan 0.000 0.475 25 F N -0.425 119.599 119.950 0.123 0.000 2.628 25 F HA 0.472 5.001 4.527 0.002 0.000 0.309 25 F C -2.091 173.894 175.800 0.308 0.000 1.108 25 F CA -0.790 57.312 58.000 0.170 0.000 0.971 25 F CB 2.179 41.248 39.000 0.114 0.000 1.279 25 F HN -0.137 nan 8.300 nan 0.000 0.441 26 W N 7.952 129.068 121.300 -0.306 0.000 2.055 26 W HA 0.505 5.166 4.660 0.002 0.000 0.291 26 W C -1.839 174.504 176.519 -0.294 0.000 1.037 26 W CA -0.958 56.321 57.345 -0.111 0.000 1.061 26 W CB 0.726 30.198 29.460 0.021 0.000 0.994 26 W HN 0.659 nan 8.180 nan 0.000 0.273 27 R N 3.188 123.598 120.500 -0.150 0.000 2.739 27 R HA 0.560 4.902 4.340 0.002 0.000 0.271 27 R C -2.648 173.733 176.300 0.134 0.000 1.010 27 R CA -1.855 54.127 56.100 -0.196 0.000 0.897 27 R CB 2.699 32.695 30.300 -0.506 0.000 1.236 27 R HN -0.113 nan 8.270 nan 0.000 0.466 28 P HA 0.225 nan 4.420 nan 0.000 0.285 28 P C -0.972 176.431 177.300 0.173 0.000 1.259 28 P CA -0.468 62.737 63.100 0.175 0.000 0.794 28 P CB 1.081 32.830 31.700 0.082 0.000 0.940 29 V N 4.969 125.016 119.914 0.223 0.000 2.680 29 V HA 0.439 4.560 4.120 0.002 0.000 0.309 29 V C -2.356 173.813 176.094 0.125 0.000 1.052 29 V CA -2.358 60.009 62.300 0.112 0.000 0.908 29 V CB 2.049 33.805 31.823 -0.112 0.000 1.001 29 V HN 0.457 nan 8.190 nan 0.000 0.431 30 P HA 0.297 nan 4.420 nan 0.000 0.280 30 P C -0.789 176.602 177.300 0.152 0.000 1.300 30 P CA -0.067 63.096 63.100 0.105 0.000 0.785 30 P CB 0.813 32.565 31.700 0.086 0.000 0.874 31 V N 4.626 124.645 119.914 0.175 0.000 2.547 31 V HA 0.258 4.379 4.120 0.002 0.000 0.299 31 V C 0.083 176.294 176.094 0.196 0.000 1.040 31 V CA -0.639 61.802 62.300 0.236 0.000 0.913 31 V CB 1.187 33.192 31.823 0.303 0.000 0.992 31 V HN 0.449 nan 8.190 nan 0.000 0.449 32 H N 2.230 121.346 119.070 0.077 0.000 2.741 32 H HA 0.462 5.020 4.556 0.003 0.000 0.282 32 H C -0.356 175.004 175.328 0.053 0.000 1.122 32 H CA -0.116 55.959 56.048 0.044 0.000 1.293 32 H CB 0.945 30.722 29.762 0.025 0.000 1.415 32 H HN 0.422 nan 8.280 nan 0.000 0.472 33 V N 4.921 124.873 119.914 0.062 0.000 2.406 33 V HA 0.213 4.335 4.120 0.002 0.000 0.272 33 V C 0.201 176.330 176.094 0.059 0.000 1.043 33 V CA -0.602 61.737 62.300 0.066 0.000 0.915 33 V CB 0.829 32.671 31.823 0.032 0.000 0.988 33 V HN 0.652 nan 8.190 nan 0.000 0.466 34 K N 4.439 124.887 120.400 0.079 0.000 2.449 34 K HA 0.515 4.837 4.320 0.002 0.000 0.257 34 K C -0.598 176.046 176.600 0.072 0.000 0.989 34 K CA -0.396 55.933 56.287 0.070 0.000 0.916 34 K CB 1.799 34.342 32.500 0.073 0.000 1.136 34 K HN 0.708 nan 8.250 nan 0.000 0.439 35 Q N 1.748 121.589 119.800 0.068 0.000 2.309 35 Q HA 0.122 4.463 4.340 0.002 0.000 0.264 35 Q C 0.803 176.839 176.000 0.060 0.000 1.008 35 Q CA -0.505 55.343 55.803 0.076 0.000 0.853 35 Q CB 1.348 30.140 28.738 0.089 0.000 1.314 35 Q HN 0.411 nan 8.270 nan 0.000 0.448 36 Q N 1.517 121.352 119.800 0.059 0.000 2.207 36 Q HA -0.265 4.077 4.340 0.002 0.000 0.215 36 Q C 0.253 176.276 176.000 0.038 0.000 1.006 36 Q CA 2.561 58.392 55.803 0.046 0.000 0.903 36 Q CB -0.123 28.642 28.738 0.044 0.000 0.947 36 Q HN 0.923 nan 8.270 nan 0.000 0.414 37 D N -1.795 118.628 120.400 0.037 0.000 2.602 37 D HA 0.409 5.050 4.640 0.002 0.000 0.265 37 D C 0.381 176.700 176.300 0.031 0.000 1.454 37 D CA 0.522 54.540 54.000 0.031 0.000 0.795 37 D CB 0.034 40.850 40.800 0.027 0.000 1.140 37 D HN 0.324 nan 8.370 nan 0.000 0.486 38 R N -0.385 120.137 120.500 0.037 0.000 2.873 38 R HA 0.924 5.266 4.340 0.002 0.000 0.264 38 R C 0.179 176.497 176.300 0.030 0.000 1.026 38 R CA 0.258 56.379 56.100 0.035 0.000 1.002 38 R CB -0.317 30.010 30.300 0.045 0.000 1.174 38 R HN 0.798 nan 8.270 nan 0.000 0.488 39 E N 1.146 121.359 120.200 0.022 0.000 2.366 39 E HA 0.390 4.742 4.350 0.002 0.000 0.266 39 E C -0.714 175.893 176.600 0.010 0.000 1.051 39 E CA -0.365 56.044 56.400 0.015 0.000 0.884 39 E CB 0.309 30.015 29.700 0.009 0.000 1.006 39 E HN 0.708 nan 8.360 nan 0.000 0.417 40 D N 0.212 120.618 120.400 0.009 0.000 2.455 40 D HA 0.337 4.979 4.640 0.002 0.000 0.241 40 D C 0.142 176.414 176.300 -0.046 0.000 1.138 40 D CA 0.541 54.541 54.000 -0.001 0.000 0.877 40 D CB 1.016 41.829 40.800 0.021 0.000 1.187 40 D HN 0.610 nan 8.370 nan 0.000 0.451 41 V N -0.300 119.564 119.914 -0.084 0.000 2.888 41 V HA 0.489 4.610 4.120 0.002 0.000 0.309 41 V C -0.911 175.046 176.094 -0.228 0.000 1.114 41 V CA -1.279 60.944 62.300 -0.130 0.000 0.940 41 V CB 1.882 33.658 31.823 -0.077 0.000 1.021 41 V HN 0.284 nan 8.190 nan 0.000 0.426 42 L N 3.046 124.108 121.223 -0.269 0.000 2.270 42 L HA 0.863 5.205 4.340 0.002 0.000 0.286 42 L C 0.250 177.047 176.870 -0.122 0.000 1.059 42 L CA 0.583 55.253 54.840 -0.282 0.000 0.839 42 L CB 0.257 42.126 42.059 -0.317 0.000 1.221 42 L HN 1.163 nan 8.230 nan 0.000 0.431 43 E N 2.848 122.998 120.200 -0.085 0.000 2.235 43 E HA 0.602 4.953 4.350 0.002 0.000 0.265 43 E C -0.790 175.799 176.600 -0.017 0.000 0.940 43 E CA -0.817 55.543 56.400 -0.067 0.000 0.819 43 E CB 1.312 30.938 29.700 -0.122 0.000 1.206 43 E HN 0.618 nan 8.360 nan 0.000 0.409 44 E N 0.602 120.793 120.200 -0.014 0.000 2.055 44 E HA 0.469 4.820 4.350 0.002 0.000 0.274 44 E C -1.184 175.438 176.600 0.036 0.000 0.949 44 E CA -0.108 56.312 56.400 0.032 0.000 0.775 44 E CB 0.341 30.055 29.700 0.023 0.000 1.097 44 E HN 0.516 nan 8.360 nan 0.000 0.404 45 L N 3.009 124.300 121.223 0.114 0.000 2.325 45 L HA 0.489 4.831 4.340 0.002 0.000 0.278 45 L C 0.139 177.173 176.870 0.273 0.000 1.023 45 L CA -0.953 53.955 54.840 0.113 0.000 0.811 45 L CB 2.044 44.129 42.059 0.043 0.000 1.249 45 L HN 0.382 nan 8.230 nan 0.000 0.431 46 T N 2.168 116.841 114.554 0.197 0.000 2.794 46 T HA 0.397 4.748 4.350 0.002 0.000 0.296 46 T C -0.562 174.292 174.700 0.256 0.000 0.949 46 T CA 0.208 62.495 62.100 0.311 0.000 1.101 46 T CB 0.008 69.073 68.868 0.329 0.000 0.905 46 T HN 0.128 nan 8.240 nan 0.000 0.516 47 F N 2.491 122.635 119.950 0.323 0.000 2.444 47 F HA 0.532 5.060 4.527 0.002 0.000 0.342 47 F C 0.644 176.723 175.800 0.465 0.000 1.121 47 F CA -0.996 57.198 58.000 0.323 0.000 0.997 47 F CB 1.564 40.748 39.000 0.306 0.000 1.130 47 F HN 0.267 nan 8.300 nan 0.000 0.454 48 R N 4.658 125.386 120.500 0.379 0.000 2.476 48 R HA 0.643 4.985 4.340 0.002 0.000 0.305 48 R C -1.654 174.725 176.300 0.132 0.000 0.965 48 R CA -0.555 55.691 56.100 0.244 0.000 0.867 48 R CB 1.144 31.401 30.300 -0.072 0.000 1.176 48 R HN 0.713 nan 8.270 nan 0.000 0.447 49 I N 6.212 126.893 120.570 0.186 0.000 2.330 49 I HA 0.288 4.460 4.170 0.002 0.000 0.289 49 I C -0.713 175.420 176.117 0.026 0.000 1.001 49 I CA -0.542 60.797 61.300 0.065 0.000 1.193 49 I CB 1.421 39.467 38.000 0.077 0.000 1.345 49 I HN 0.413 nan 8.210 nan 0.000 0.461 50 L N 6.232 127.419 121.223 -0.059 0.000 2.334 50 L HA 0.671 5.013 4.340 0.002 0.000 0.276 50 L C -0.078 176.829 176.870 0.062 0.000 1.014 50 L CA -0.422 54.432 54.840 0.024 0.000 0.815 50 L CB 2.152 44.240 42.059 0.048 0.000 1.268 50 L HN 0.561 nan 8.230 nan 0.000 0.428 51 T N -0.782 113.875 114.554 0.171 0.000 2.886 51 T HA 0.897 5.248 4.350 0.002 0.000 0.292 51 T C -0.139 174.745 174.700 0.306 0.000 1.012 51 T CA -0.475 61.750 62.100 0.209 0.000 0.982 51 T CB 2.183 71.104 68.868 0.088 0.000 1.018 51 T HN 0.810 nan 8.240 nan 0.000 0.451 52 G N 0.886 109.941 108.800 0.425 0.000 2.694 52 G HA2 0.749 4.711 3.960 0.002 0.000 0.246 52 G HA3 0.749 4.711 3.960 0.002 0.000 0.246 52 G C -0.902 174.129 174.900 0.219 0.000 1.205 52 G CA -0.061 45.168 45.100 0.214 0.000 0.891 52 G HN 1.611 nan 8.290 nan 0.000 0.515 53 V N -2.790 117.167 119.914 0.072 0.000 3.158 53 V HA 0.951 5.072 4.120 0.002 0.000 0.311 53 V C 0.126 176.255 176.094 0.058 0.000 1.181 53 V CA -0.525 61.822 62.300 0.079 0.000 1.054 53 V CB 1.228 33.067 31.823 0.028 0.000 1.085 53 V HN 1.932 nan 8.190 nan 0.000 0.446 54 A N 0.459 123.318 122.820 0.065 0.000 2.316 54 A HA 0.585 4.906 4.320 0.002 0.000 0.284 54 A C 0.850 178.439 177.584 0.008 0.000 1.115 54 A CA -0.267 51.803 52.037 0.054 0.000 0.812 54 A CB 0.627 19.658 19.000 0.052 0.000 1.064 54 A HN 0.986 nan 8.150 nan 0.000 0.489 55 K N 1.182 121.582 120.400 -0.001 0.000 2.002 55 K HA -0.155 4.166 4.320 0.002 0.000 0.209 55 K C 2.744 179.341 176.600 -0.004 0.000 1.048 55 K CA 1.995 58.275 56.287 -0.013 0.000 0.930 55 K CB -0.319 32.174 32.500 -0.011 0.000 0.714 55 K HN 0.858 nan 8.250 nan 0.000 0.438 56 Q N 1.459 121.261 119.800 0.004 0.000 2.077 56 Q HA -0.171 4.170 4.340 0.002 0.000 0.206 56 Q C 0.918 176.919 176.000 0.001 0.000 0.989 56 Q CA 2.105 57.910 55.803 0.003 0.000 0.853 56 Q CB -0.749 27.992 28.738 0.006 0.000 0.907 56 Q HN 0.376 nan 8.270 nan 0.000 0.418 57 N N -1.851 116.851 118.700 0.003 0.000 2.504 57 N HA 0.425 5.166 4.740 0.002 0.000 0.280 57 N C -0.017 175.495 175.510 0.003 0.000 1.052 57 N CA 0.572 53.622 53.050 0.001 0.000 0.887 57 N CB 0.863 39.349 38.487 -0.002 0.000 1.323 57 N HN 0.453 nan 8.380 nan 0.000 0.509 58 H N 1.444 120.514 119.070 0.000 0.000 2.563 58 H HA 0.053 4.611 4.556 0.002 0.000 0.272 58 H C 1.501 176.832 175.328 0.005 0.000 1.005 58 H CA 1.512 57.561 56.048 0.001 0.000 1.171 58 H CB -0.916 28.845 29.762 -0.002 0.000 1.351 58 H HN 0.749 nan 8.280 nan 0.000 0.602 59 N N -0.289 118.412 118.700 0.001 0.000 2.373 59 N HA 0.429 5.171 4.740 0.002 0.000 0.181 59 N C 1.164 176.669 175.510 -0.010 0.000 1.082 59 N CA 0.640 53.689 53.050 -0.002 0.000 0.885 59 N CB -0.028 38.455 38.487 -0.007 0.000 0.977 59 N HN 0.998 nan 8.380 nan 0.000 0.462 60 L N 1.254 122.473 121.223 -0.006 0.000 2.282 60 L HA 0.633 4.974 4.340 0.002 0.000 0.287 60 L C 0.666 177.544 176.870 0.013 0.000 1.075 60 L CA -0.948 53.880 54.840 -0.020 0.000 0.839 60 L CB -1.118 40.931 42.059 -0.017 0.000 1.219 60 L HN 0.489 nan 8.230 nan 0.000 0.434 61 R N 2.890 123.386 120.500 -0.006 0.000 2.537 61 R HA 0.743 5.084 4.340 0.002 0.000 0.280 61 R C -0.819 175.560 176.300 0.132 0.000 1.058 61 R CA 0.268 56.425 56.100 0.095 0.000 1.057 61 R CB 0.643 31.020 30.300 0.129 0.000 0.973 61 R HN 0.834 nan 8.270 nan 0.000 0.438 62 I N 3.322 124.079 120.570 0.311 0.000 2.686 62 I HA 0.280 4.452 4.170 0.002 0.000 0.295 62 I C -1.243 175.027 176.117 0.254 0.000 1.114 62 I CA -1.103 60.379 61.300 0.303 0.000 1.038 62 I CB 2.059 40.199 38.000 0.233 0.000 1.238 62 I HN 0.322 nan 8.210 nan 0.000 0.420 63 L N 5.663 126.961 121.223 0.126 0.000 2.329 63 L HA 0.648 4.989 4.340 0.002 0.000 0.279 63 L C -0.698 175.988 176.870 -0.307 0.000 1.014 63 L CA -0.142 54.638 54.840 -0.101 0.000 0.814 63 L CB 1.491 43.471 42.059 -0.133 0.000 1.257 63 L HN 0.604 nan 8.230 nan 0.000 0.424 64 R N 4.538 124.763 120.500 -0.458 0.000 2.686 64 R HA 0.783 5.124 4.340 0.002 0.000 0.286 64 R C -1.581 174.489 176.300 -0.384 0.000 0.969 64 R CA -0.552 55.226 56.100 -0.537 0.000 0.898 64 R CB 1.440 31.201 30.300 -0.898 0.000 1.183 64 R HN 0.748 nan 8.270 nan 0.000 0.456 65 I N 2.946 123.332 120.570 -0.308 0.000 2.533 65 I HA 0.337 4.509 4.170 0.002 0.000 0.290 65 I C -0.873 175.222 176.117 -0.037 0.000 1.056 65 I CA -0.779 60.444 61.300 -0.127 0.000 1.057 65 I CB 2.221 40.281 38.000 0.101 0.000 1.240 65 I HN 0.655 nan 8.210 nan 0.000 0.423 66 H N 5.915 124.997 119.070 0.020 0.000 2.529 66 H HA 0.584 5.141 4.556 0.003 0.000 0.348 66 H C -0.883 174.296 175.328 -0.248 0.000 1.079 66 H CA -0.792 55.200 56.048 -0.094 0.000 1.198 66 H CB 2.309 31.987 29.762 -0.139 0.000 1.521 66 H HN 0.386 nan 8.280 nan 0.000 0.514 67 I N 3.322 123.758 120.570 -0.223 0.000 2.330 67 I HA 0.279 4.450 4.170 0.002 0.000 0.289 67 I C -0.049 176.054 176.117 -0.024 0.000 1.001 67 I CA -0.289 60.736 61.300 -0.458 0.000 1.193 67 I CB 1.034 38.600 38.000 -0.723 0.000 1.345 67 I HN 0.564 nan 8.210 nan 0.000 0.461 68 S N 3.471 119.217 115.700 0.077 0.000 2.697 68 S HA 0.710 5.182 4.470 0.002 0.000 0.289 68 S C -0.729 173.981 174.600 0.183 0.000 1.149 68 S CA -0.798 57.570 58.200 0.280 0.000 0.850 68 S CB 2.131 65.470 63.200 0.231 0.000 1.151 68 S HN 0.454 nan 8.310 nan 0.000 0.491 69 S N -0.713 115.086 115.700 0.165 0.000 2.526 69 S HA 0.419 4.891 4.470 0.002 0.000 0.293 69 S C -0.270 174.372 174.600 0.071 0.000 1.092 69 S CA -0.674 57.530 58.200 0.006 0.000 0.980 69 S CB 1.267 64.364 63.200 -0.172 0.000 1.048 69 S HN 0.690 nan 8.310 nan 0.000 0.483 70 D N 2.356 122.784 120.400 0.046 0.000 2.347 70 D HA 0.037 4.679 4.640 0.002 0.000 0.213 70 D C 1.019 177.325 176.300 0.010 0.000 0.985 70 D CA 0.596 54.621 54.000 0.042 0.000 0.879 70 D CB 0.383 41.202 40.800 0.032 0.000 0.919 70 D HN 0.413 nan 8.370 nan 0.000 0.526 71 S N 0.042 115.738 115.700 -0.006 0.000 2.470 71 S HA -0.040 4.431 4.470 0.002 0.000 0.222 71 S C 0.504 175.101 174.600 -0.004 0.000 1.024 71 S CA 0.017 58.209 58.200 -0.013 0.000 0.931 71 S CB 0.659 63.844 63.200 -0.026 0.000 0.791 71 S HN 0.116 nan 8.310 nan 0.000 0.513 72 D N 0.816 121.221 120.400 0.009 0.000 2.440 72 D HA 0.304 4.945 4.640 0.002 0.000 0.252 72 D C 0.479 176.811 176.300 0.053 0.000 1.180 72 D CA -0.291 53.742 54.000 0.055 0.000 0.894 72 D CB 0.537 41.411 40.800 0.123 0.000 1.111 72 D HN 0.017 nan 8.370 nan 0.000 0.544 73 L N 2.564 123.719 121.223 -0.113 0.000 2.551 73 L HA 0.035 4.376 4.340 0.002 0.000 0.228 73 L C 0.956 177.664 176.870 -0.271 0.000 1.153 73 L CA 0.452 55.163 54.840 -0.215 0.000 0.851 73 L CB -0.226 41.609 42.059 -0.373 0.000 0.959 73 L HN 0.379 nan 8.230 nan 0.000 0.451 74 F N -1.531 118.514 119.950 0.158 0.000 2.678 74 F HA 0.104 4.632 4.527 0.001 0.000 0.291 74 F C 1.018 176.890 175.800 0.119 0.000 1.123 74 F CA -0.977 57.097 58.000 0.123 0.000 1.395 74 F CB -0.201 38.852 39.000 0.088 0.000 1.121 74 F HN -0.157 nan 8.300 nan 0.000 0.592 75 F N 2.429 122.480 119.950 0.168 0.000 2.541 75 F HA 0.420 4.948 4.527 0.002 0.000 0.378 75 F C -0.591 175.233 175.800 0.041 0.000 1.068 75 F CA -0.427 57.642 58.000 0.115 0.000 1.199 75 F CB 0.366 39.429 39.000 0.106 0.000 1.091 75 F HN -0.133 nan 8.300 nan 0.000 0.555 76 L N 6.200 127.147 121.223 -0.460 0.000 2.549 76 L HA 0.448 4.790 4.340 0.002 0.000 0.259 76 L C -2.025 174.468 176.870 -0.628 0.000 0.934 76 L CA -0.406 54.160 54.840 -0.457 0.000 0.865 76 L CB 2.003 43.781 42.059 -0.468 0.000 1.352 76 L HN 0.662 nan 8.230 nan 0.000 0.410 77 H N 1.420 120.216 119.070 -0.456 0.000 2.782 77 H HA 0.710 5.267 4.556 0.002 0.000 0.347 77 H C -0.957 174.402 175.328 0.052 0.000 1.038 77 H CA -0.320 55.592 56.048 -0.226 0.000 1.255 77 H CB 2.142 31.727 29.762 -0.295 0.000 1.623 77 H HN 0.602 nan 8.280 nan 0.000 0.525 78 T N 2.996 117.683 114.554 0.223 0.000 2.908 78 T HA 0.671 5.022 4.350 0.002 0.000 0.290 78 T C -1.340 173.353 174.700 -0.012 0.000 1.034 78 T CA -0.765 61.457 62.100 0.205 0.000 1.010 78 T CB 0.824 69.735 68.868 0.071 0.000 1.068 78 T HN 0.461 nan 8.240 nan 0.000 0.481 79 L N 2.895 123.947 121.223 -0.285 0.000 2.431 79 L HA 0.780 5.122 4.340 0.002 0.000 0.266 79 L C -1.129 175.567 176.870 -0.290 0.000 0.978 79 L CA -0.427 54.097 54.840 -0.528 0.000 0.822 79 L CB 1.887 43.267 42.059 -1.131 0.000 1.310 79 L HN 0.788 nan 8.230 nan 0.000 0.409 80 E N 3.563 123.636 120.200 -0.211 0.000 2.287 80 E HA 0.508 4.860 4.350 0.002 0.000 0.274 80 E C -2.119 174.430 176.600 -0.085 0.000 0.896 80 E CA -0.536 55.758 56.400 -0.176 0.000 0.788 80 E CB 2.669 32.262 29.700 -0.178 0.000 1.244 80 E HN 0.451 nan 8.360 nan 0.000 0.408 81 V N 3.902 123.808 119.914 -0.013 0.000 2.623 81 V HA 0.521 4.642 4.120 0.002 0.000 0.304 81 V C -0.674 175.540 176.094 0.200 0.000 1.054 81 V CA -0.327 62.037 62.300 0.107 0.000 0.882 81 V CB 1.946 33.882 31.823 0.188 0.000 1.002 81 V HN 0.758 nan 8.190 nan 0.000 0.424 82 S N 3.199 118.944 115.700 0.075 0.000 2.632 82 S HA 0.374 4.846 4.470 0.002 0.000 0.271 82 S C 0.938 175.317 174.600 -0.368 0.000 1.260 82 S CA 0.163 58.329 58.200 -0.057 0.000 1.010 82 S CB 1.487 64.651 63.200 -0.060 0.000 0.965 82 S HN 0.911 nan 8.310 nan 0.000 0.534 83 E N 1.182 120.856 120.200 -0.876 0.000 2.147 83 E HA -0.222 4.129 4.350 0.002 0.000 0.199 83 E C 2.266 178.561 176.600 -0.508 0.000 1.005 83 E CA 1.901 57.515 56.400 -1.309 0.000 0.810 83 E CB -0.447 28.733 29.700 -0.866 0.000 0.736 83 E HN 0.877 nan 8.360 nan 0.000 0.460 84 E N 1.205 121.242 120.200 -0.272 0.000 2.001 84 E HA -0.212 4.139 4.350 0.002 0.000 0.193 84 E C 1.690 178.250 176.600 -0.066 0.000 0.994 84 E CA 1.564 57.887 56.400 -0.127 0.000 0.815 84 E CB -1.007 28.638 29.700 -0.092 0.000 0.770 84 E HN 0.337 nan 8.360 nan 0.000 0.453 85 D N -0.479 119.891 120.400 -0.050 0.000 2.384 85 D HA -0.066 4.575 4.640 0.002 0.000 0.222 85 D C 1.438 177.741 176.300 0.006 0.000 0.976 85 D CA 0.503 54.489 54.000 -0.023 0.000 0.915 85 D CB -0.440 40.347 40.800 -0.022 0.000 0.896 85 D HN 0.423 nan 8.370 nan 0.000 0.523 86 F N 1.554 121.444 119.950 -0.101 0.000 2.269 86 F HA -0.195 4.333 4.527 0.002 0.000 0.301 86 F C 2.254 178.009 175.800 -0.074 0.000 1.082 86 F CA 1.035 59.001 58.000 -0.057 0.000 1.360 86 F CB 0.102 39.142 39.000 0.068 0.000 1.041 86 F HN -0.177 nan 8.300 nan 0.000 0.512 87 Q N 0.409 120.168 119.800 -0.069 0.000 2.224 87 Q HA -0.136 4.206 4.340 0.002 0.000 0.203 87 Q C 2.456 178.350 176.000 -0.176 0.000 0.970 87 Q CA 1.695 57.424 55.803 -0.124 0.000 0.865 87 Q CB -0.539 28.175 28.738 -0.040 0.000 0.922 87 Q HN 0.529 nan 8.270 nan 0.000 0.445 88 S N -1.062 114.544 115.700 -0.156 0.000 2.345 88 S HA -0.132 4.340 4.470 0.002 0.000 0.219 88 S C 2.316 176.795 174.600 -0.202 0.000 1.031 88 S CA 1.840 59.956 58.200 -0.141 0.000 0.984 88 S CB -1.358 61.782 63.200 -0.098 0.000 0.874 88 S HN 0.372 nan 8.310 nan 0.000 0.451 89 L N 1.838 122.893 121.223 -0.281 0.000 2.042 89 L HA 0.087 4.429 4.340 0.002 0.000 0.210 89 L C 2.869 179.477 176.870 -0.437 0.000 1.076 89 L CA 2.792 57.424 54.840 -0.346 0.000 0.749 89 L CB -2.186 39.623 42.059 -0.417 0.000 0.893 89 L HN 0.660 nan 8.230 nan 0.000 0.432 90 K N -0.320 119.697 120.400 -0.638 0.000 2.057 90 K HA -0.140 4.181 4.320 0.002 0.000 0.207 90 K C 0.719 177.162 176.600 -0.261 0.000 1.049 90 K CA 1.056 57.021 56.287 -0.536 0.000 0.931 90 K CB -0.123 32.029 32.500 -0.579 0.000 0.714 90 K HN 0.644 nan 8.250 nan 0.000 0.440 91 N N 0.885 119.459 118.700 -0.210 0.000 2.525 91 N HA -0.003 4.738 4.740 0.002 0.000 0.271 91 N C -0.134 175.308 175.510 -0.114 0.000 1.194 91 N CA 1.033 54.006 53.050 -0.127 0.000 0.964 91 N CB 1.259 39.684 38.487 -0.103 0.000 1.126 91 N HN 0.421 nan 8.380 nan 0.000 0.452 92 D N -0.873 119.481 120.400 -0.078 0.000 2.734 92 D HA -0.266 4.376 4.640 0.002 0.000 0.194 92 D C 0.761 177.029 176.300 -0.054 0.000 1.459 92 D CA 0.893 54.857 54.000 -0.059 0.000 1.925 92 D CB -0.772 39.995 40.800 -0.054 0.000 1.370 92 D HN 0.389 nan 8.370 nan 0.000 0.511 93 Q N 0.450 120.206 119.800 -0.073 0.000 2.096 93 Q HA 0.215 4.556 4.340 0.002 0.000 0.197 93 Q C 2.280 178.258 176.000 -0.037 0.000 0.964 93 Q CA 2.434 58.207 55.803 -0.050 0.000 0.838 93 Q CB -0.119 28.581 28.738 -0.064 0.000 0.906 93 Q HN 1.051 nan 8.270 nan 0.000 0.444 94 G N 0.722 109.491 108.800 -0.051 0.000 2.157 94 G HA2 -0.255 3.706 3.960 0.002 0.000 0.239 94 G HA3 -0.255 3.706 3.960 0.002 0.000 0.239 94 G C 0.199 175.090 174.900 -0.015 0.000 0.982 94 G CA 0.159 45.240 45.100 -0.032 0.000 0.650 94 G HN 0.320 nan 8.290 nan 0.000 0.527 95 I N 0.872 121.430 120.570 -0.020 0.000 2.943 95 I HA 0.098 4.270 4.170 0.002 0.000 0.296 95 I C 2.455 178.603 176.117 0.052 0.000 1.220 95 I CA 0.945 62.266 61.300 0.036 0.000 1.409 95 I CB 0.260 38.267 38.000 0.012 0.000 1.374 95 I HN 0.322 nan 8.210 nan 0.000 0.545 96 L N 8.300 129.571 121.223 0.080 0.000 2.072 96 L HA 0.012 4.353 4.340 0.002 0.000 0.205 96 L C 1.349 178.291 176.870 0.120 0.000 1.079 96 L CA 1.451 56.338 54.840 0.077 0.000 0.752 96 L CB -1.273 40.824 42.059 0.063 0.000 0.906 96 L HN 0.604 nan 8.230 nan 0.000 0.436 97 V N 0.116 120.132 119.914 0.170 0.000 2.999 97 V HA 0.273 4.394 4.120 0.002 0.000 0.307 97 V C 0.347 176.624 176.094 0.304 0.000 1.084 97 V CA -0.723 61.704 62.300 0.211 0.000 1.155 97 V CB 0.171 32.128 31.823 0.224 0.000 0.975 97 V HN 0.777 nan 8.190 nan 0.000 0.490 98 D N 2.663 123.203 120.400 0.234 0.000 2.478 98 D HA 0.063 4.705 4.640 0.002 0.000 0.269 98 D C 0.849 177.149 176.300 0.000 0.000 1.232 98 D CA -0.416 53.731 54.000 0.244 0.000 1.059 98 D CB 0.983 41.867 40.800 0.140 0.000 1.104 98 D HN 0.489 nan 8.370 nan 0.000 0.566 99 F N 0.815 120.447 119.950 -0.530 0.000 2.069 99 F HA -0.105 4.424 4.527 0.002 0.000 0.298 99 F C 2.567 178.123 175.800 -0.406 0.000 1.113 99 F CA 2.289 59.660 58.000 -1.049 0.000 1.214 99 F CB -0.640 37.919 39.000 -0.735 0.000 0.978 99 F HN 0.480 nan 8.300 nan 0.000 0.474 100 A N -0.749 122.011 122.820 -0.099 0.000 1.940 100 A HA -0.190 4.132 4.320 0.002 0.000 0.219 100 A C 2.302 179.819 177.584 -0.111 0.000 1.176 100 A CA 2.152 54.131 52.037 -0.098 0.000 0.631 100 A CB -1.202 17.809 19.000 0.019 0.000 0.814 100 A HN 0.459 nan 8.150 nan 0.000 0.446 101 S N -1.411 114.258 115.700 -0.050 0.000 2.436 101 S HA -0.019 4.453 4.470 0.002 0.000 0.228 101 S C 1.505 176.114 174.600 0.014 0.000 1.014 101 S CA 0.774 58.973 58.200 -0.001 0.000 0.950 101 S CB -0.455 62.777 63.200 0.054 0.000 0.784 101 S HN 0.586 nan 8.310 nan 0.000 0.504 102 F N 4.202 124.046 119.950 -0.176 0.000 2.087 102 F HA -0.118 4.411 4.527 0.002 0.000 0.299 102 F C -0.760 174.971 175.800 -0.115 0.000 1.100 102 F CA 1.275 59.204 58.000 -0.118 0.000 1.226 102 F CB -1.282 37.614 39.000 -0.173 0.000 0.983 102 F HN 0.176 nan 8.300 nan 0.000 0.479 103 P HA -0.093 nan 4.420 nan 0.000 0.217 103 P C 1.837 178.980 177.300 -0.263 0.000 1.150 103 P CA 2.124 65.025 63.100 -0.332 0.000 0.832 103 P CB -0.611 30.965 31.700 -0.206 0.000 0.787 104 G N 0.712 109.410 108.800 -0.170 0.000 2.418 104 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 104 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 104 G C 1.773 176.595 174.900 -0.130 0.000 1.158 104 G CA 0.835 45.867 45.100 -0.113 0.000 0.771 104 G HN 0.300 nan 8.290 nan 0.000 0.545 105 K N -0.090 120.223 120.400 -0.145 0.000 2.057 105 K HA -0.058 4.263 4.320 0.002 0.000 0.207 105 K C 2.425 178.914 176.600 -0.184 0.000 1.049 105 K CA 0.922 57.141 56.287 -0.112 0.000 0.931 105 K CB -0.149 32.329 32.500 -0.036 0.000 0.714 105 K HN 0.192 nan 8.250 nan 0.000 0.440 106 I N 1.592 121.960 120.570 -0.336 0.000 2.179 106 I HA -0.255 3.916 4.170 0.002 0.000 0.242 106 I C 2.331 178.246 176.117 -0.336 0.000 1.088 106 I CA 1.255 62.354 61.300 -0.335 0.000 1.357 106 I CB -1.013 36.716 38.000 -0.452 0.000 1.051 106 I HN 0.207 nan 8.210 nan 0.000 0.409 107 I N 1.143 121.501 120.570 -0.352 0.000 2.099 107 I HA -0.355 3.817 4.170 0.002 0.000 0.239 107 I C 2.826 178.796 176.117 -0.246 0.000 1.066 107 I CA 2.014 63.078 61.300 -0.394 0.000 1.324 107 I CB -0.485 37.413 38.000 -0.171 0.000 1.037 107 I HN 0.271 nan 8.210 nan 0.000 0.401 108 S N 1.183 116.789 115.700 -0.157 0.000 2.387 108 S HA -0.215 4.257 4.470 0.002 0.000 0.230 108 S C 2.009 176.496 174.600 -0.190 0.000 1.035 108 S CA 1.302 59.422 58.200 -0.134 0.000 1.014 108 S CB -1.029 62.106 63.200 -0.108 0.000 0.836 108 S HN 0.399 nan 8.310 nan 0.000 0.466 109 L N 0.573 121.681 121.223 -0.192 0.000 2.027 109 L HA 0.044 4.386 4.340 0.002 0.000 0.206 109 L C 2.697 179.456 176.870 -0.185 0.000 1.074 109 L CA 1.147 55.871 54.840 -0.192 0.000 0.745 109 L CB -0.487 41.521 42.059 -0.086 0.000 0.898 109 L HN 0.304 nan 8.230 nan 0.000 0.433 110 L N -0.621 120.465 121.223 -0.228 0.000 2.131 110 L HA -0.230 4.112 4.340 0.002 0.000 0.210 110 L C 2.429 179.234 176.870 -0.110 0.000 1.092 110 L CA 1.069 55.761 54.840 -0.247 0.000 0.759 110 L CB -0.341 41.401 42.059 -0.529 0.000 0.903 110 L HN 0.281 nan 8.230 nan 0.000 0.435 111 E N 0.114 120.263 120.200 -0.084 0.000 2.110 111 E HA -0.210 4.142 4.350 0.002 0.000 0.193 111 E C 2.174 178.725 176.600 -0.083 0.000 0.988 111 E CA 1.090 57.483 56.400 -0.013 0.000 0.804 111 E CB 0.172 29.869 29.700 -0.005 0.000 0.745 111 E HN 0.316 nan 8.360 nan 0.000 0.458 112 K N -0.275 120.010 120.400 -0.191 0.000 2.026 112 K HA -0.151 4.171 4.320 0.002 0.000 0.208 112 K C 2.281 178.811 176.600 -0.116 0.000 1.048 112 K CA 1.438 57.554 56.287 -0.285 0.000 0.929 112 K CB -0.228 31.828 32.500 -0.740 0.000 0.713 112 K HN 0.265 nan 8.250 nan 0.000 0.439 113 C N 0.894 120.159 119.300 -0.058 0.000 2.429 113 C HA -0.082 4.380 4.460 0.002 0.000 0.277 113 C C 2.553 177.553 174.990 0.016 0.000 1.262 113 C CA 0.344 59.372 59.018 0.016 0.000 1.733 113 C CB -0.751 26.994 27.740 0.008 0.000 2.010 113 C HN 0.407 nan 8.230 nan 0.000 0.483 114 I N 0.788 121.362 120.570 0.006 0.000 2.163 114 I HA -0.220 3.951 4.170 0.002 0.000 0.243 114 I C 2.174 178.299 176.117 0.014 0.000 1.085 114 I CA 1.714 63.028 61.300 0.024 0.000 1.347 114 I CB -0.261 37.767 38.000 0.046 0.000 1.044 114 I HN 0.330 nan 8.210 nan 0.000 0.408 115 L N 0.427 121.648 121.223 -0.002 0.000 2.492 115 L HA 0.131 4.473 4.340 0.002 0.000 0.223 115 L C 1.313 178.186 176.870 0.006 0.000 1.132 115 L CA -0.457 54.380 54.840 -0.005 0.000 0.850 115 L CB -0.550 41.495 42.059 -0.023 0.000 0.966 115 L HN 0.116 nan 8.230 nan 0.000 0.454 116 A N 0.787 123.619 122.820 0.020 0.000 2.567 116 A HA 0.147 4.469 4.320 0.002 0.000 0.240 116 A C 0.093 177.695 177.584 0.031 0.000 1.053 116 A CA 0.368 52.429 52.037 0.040 0.000 0.755 116 A CB 0.029 19.067 19.000 0.062 0.000 0.978 116 A HN 0.370 nan 8.150 nan 0.000 0.507 117 Q N 2.300 122.116 119.800 0.028 0.000 2.297 117 Q HA 0.351 4.692 4.340 0.002 0.000 0.268 117 Q C -1.743 174.270 176.000 0.021 0.000 1.045 117 Q CA -1.907 53.909 55.803 0.021 0.000 0.861 117 Q CB 1.443 30.191 28.738 0.016 0.000 1.344 117 Q HN 0.485 nan 8.270 nan 0.000 0.452 118 P HA -0.194 nan 4.420 nan 0.000 0.215 118 P C 0.878 178.185 177.300 0.011 0.000 1.163 118 P CA 1.542 64.652 63.100 0.017 0.000 0.894 118 P CB 0.059 31.768 31.700 0.015 0.000 0.791 119 G N -1.278 107.528 108.800 0.010 0.000 2.776 119 G HA2 -0.081 3.880 3.960 0.002 0.000 0.209 119 G HA3 -0.081 3.880 3.960 0.002 0.000 0.209 119 G C -0.000 174.904 174.900 0.006 0.000 1.145 119 G CA -0.026 45.078 45.100 0.007 0.000 0.791 119 G HN 0.214 nan 8.290 nan 0.000 0.530 120 D N 0.173 120.579 120.400 0.011 0.000 2.423 120 D HA 0.396 5.037 4.640 0.002 0.000 0.238 120 D C 0.134 176.435 176.300 0.002 0.000 1.142 120 D CA 0.811 54.819 54.000 0.015 0.000 0.884 120 D CB 1.178 41.997 40.800 0.031 0.000 1.199 120 D HN 0.010 nan 8.370 nan 0.000 0.438 121 S N 0.987 116.689 115.700 0.003 0.000 2.388 121 S HA 0.234 4.705 4.470 0.002 0.000 0.279 121 S C -2.866 171.734 174.600 -0.001 0.000 0.987 121 S CA -1.194 56.998 58.200 -0.014 0.000 0.993 121 S CB 0.532 63.721 63.200 -0.017 0.000 1.207 121 S HN 0.278 nan 8.310 nan 0.000 0.425 122 P HA 0.293 nan 4.420 nan 0.000 0.271 122 P C -0.783 176.497 177.300 -0.033 0.000 1.220 122 P CA -0.342 62.728 63.100 -0.050 0.000 0.768 122 P CB 0.400 32.072 31.700 -0.046 0.000 0.848 123 R N 2.835 123.271 120.500 -0.107 0.000 2.338 123 R HA 0.398 4.740 4.340 0.002 0.000 0.317 123 R C -0.731 175.462 176.300 -0.178 0.000 0.968 123 R CA -0.658 55.406 56.100 -0.060 0.000 0.849 123 R CB 0.479 30.747 30.300 -0.054 0.000 1.128 123 R HN 0.327 nan 8.270 nan 0.000 0.448 124 F N 2.710 122.601 119.950 -0.100 0.000 2.420 124 F HA 0.217 4.745 4.527 0.002 0.000 0.352 124 F C 0.404 176.134 175.800 -0.117 0.000 1.108 124 F CA 0.030 57.950 58.000 -0.134 0.000 1.162 124 F CB 1.559 40.465 39.000 -0.157 0.000 1.118 124 F HN 0.361 nan 8.300 nan 0.000 0.510 125 Q N 2.951 122.728 119.800 -0.039 0.000 2.323 125 Q HA 0.696 5.038 4.340 0.002 0.000 0.271 125 Q C -1.319 174.626 176.000 -0.091 0.000 1.048 125 Q CA -0.685 55.071 55.803 -0.078 0.000 0.792 125 Q CB 2.039 30.664 28.738 -0.188 0.000 1.280 125 Q HN 0.711 nan 8.270 nan 0.000 0.441 126 A N 2.960 125.761 122.820 -0.031 0.000 2.301 126 A HA 0.736 5.058 4.320 0.002 0.000 0.298 126 A C -0.966 176.623 177.584 0.008 0.000 1.185 126 A CA -0.423 51.589 52.037 -0.041 0.000 0.830 126 A CB 0.741 19.852 19.000 0.184 0.000 1.112 126 A HN 0.526 nan 8.150 nan 0.000 0.508 127 V N 3.132 122.961 119.914 -0.143 0.000 2.577 127 V HA 0.479 4.600 4.120 0.002 0.000 0.303 127 V C -0.917 175.221 176.094 0.074 0.000 1.042 127 V CA -0.485 61.814 62.300 -0.002 0.000 0.872 127 V CB 1.440 33.231 31.823 -0.053 0.000 0.998 127 V HN 0.802 nan 8.190 nan 0.000 0.423 128 L N 4.229 125.571 121.223 0.199 0.000 2.342 128 L HA 0.694 5.035 4.340 0.002 0.000 0.276 128 L C 0.032 176.969 176.870 0.111 0.000 0.997 128 L CA 0.408 55.369 54.840 0.201 0.000 0.838 128 L CB 1.821 43.989 42.059 0.182 0.000 1.224 128 L HN 0.732 nan 8.230 nan 0.000 0.416 129 T N 6.688 121.302 114.554 0.099 0.000 2.753 129 T HA 0.530 4.882 4.350 0.002 0.000 0.297 129 T C 0.070 174.826 174.700 0.094 0.000 0.981 129 T CA 0.018 62.169 62.100 0.086 0.000 0.956 129 T CB 0.116 69.028 68.868 0.073 0.000 0.936 129 T HN 0.373 nan 8.240 nan 0.000 0.463 130 I N 3.330 123.956 120.570 0.094 0.000 2.304 130 I HA 0.483 4.655 4.170 0.002 0.000 0.291 130 I C 1.025 177.203 176.117 0.100 0.000 1.018 130 I CA -0.448 60.926 61.300 0.123 0.000 1.260 130 I CB 0.713 38.812 38.000 0.165 0.000 1.390 130 I HN 0.578 nan 8.210 nan 0.000 0.475 131 R N 5.021 125.577 120.500 0.094 0.000 2.860 131 R HA 0.638 4.980 4.340 0.002 0.000 0.282 131 R C 0.752 177.088 176.300 0.060 0.000 1.408 131 R CA -0.132 56.009 56.100 0.069 0.000 1.636 131 R CB -0.081 30.255 30.300 0.060 0.000 1.187 131 R HN 1.036 nan 8.270 nan 0.000 0.611 132 G N 0.680 109.514 108.800 0.057 0.000 2.846 132 G HA2 -0.286 3.675 3.960 0.002 0.000 0.317 132 G HA3 -0.286 3.675 3.960 0.002 0.000 0.317 132 G C 1.546 176.464 174.900 0.030 0.000 1.210 132 G CA 0.741 45.864 45.100 0.039 0.000 0.972 132 G HN 1.633 nan 8.290 nan 0.000 0.567 133 G N 0.955 109.767 108.800 0.020 0.000 3.042 133 G HA2 0.610 4.571 3.960 0.002 0.000 0.212 133 G HA3 0.610 4.571 3.960 0.002 0.000 0.212 133 G C 0.438 175.347 174.900 0.016 0.000 1.166 133 G CA 2.000 47.102 45.100 0.003 0.000 0.767 133 G HN 1.736 nan 8.290 nan 0.000 0.546 134 E N -0.491 119.738 120.200 0.048 0.000 2.383 134 E HA 0.738 5.089 4.350 0.002 0.000 0.275 134 E C -0.606 176.072 176.600 0.129 0.000 0.918 134 E CA -0.395 56.052 56.400 0.079 0.000 0.764 134 E CB 1.632 31.370 29.700 0.063 0.000 1.252 134 E HN 0.777 nan 8.360 nan 0.000 0.449 135 S N -0.903 114.910 115.700 0.189 0.000 2.541 135 S HA 0.738 5.210 4.470 0.002 0.000 0.271 135 S C -1.059 173.692 174.600 0.252 0.000 1.133 135 S CA -0.585 57.748 58.200 0.222 0.000 0.876 135 S CB 1.294 64.672 63.200 0.296 0.000 1.105 135 S HN 1.101 nan 8.310 nan 0.000 0.470 136 V N 3.054 123.093 119.914 0.209 0.000 2.409 136 V HA 0.559 4.680 4.120 0.002 0.000 0.291 136 V C -1.075 175.172 176.094 0.255 0.000 1.020 136 V CA -0.591 61.849 62.300 0.233 0.000 0.848 136 V CB 1.064 32.973 31.823 0.144 0.000 0.990 136 V HN 0.887 nan 8.190 nan 0.000 0.430 137 F N 6.648 126.719 119.950 0.201 0.000 2.404 137 F HA 0.654 5.182 4.527 0.002 0.000 0.354 137 F C 0.139 176.036 175.800 0.161 0.000 1.122 137 F CA -0.639 57.441 58.000 0.133 0.000 1.080 137 F CB 0.805 39.831 39.000 0.044 0.000 1.131 137 F HN 0.557 nan 8.300 nan 0.000 0.471 138 K N 6.613 126.631 120.400 -0.636 0.000 2.375 138 K HA 0.679 5.000 4.320 0.002 0.000 0.249 138 K C -1.813 174.382 176.600 -0.676 0.000 0.942 138 K CA -0.807 55.187 56.287 -0.487 0.000 0.806 138 K CB 2.336 34.726 32.500 -0.183 0.000 1.227 138 K HN 0.675 nan 8.250 nan 0.000 0.430 139 I N 3.071 123.413 120.570 -0.379 0.000 2.382 139 I HA 0.228 4.399 4.170 0.002 0.000 0.286 139 I C -0.543 175.524 176.117 -0.084 0.000 1.002 139 I CA -1.133 60.035 61.300 -0.220 0.000 1.135 139 I CB 1.935 39.879 38.000 -0.094 0.000 1.288 139 I HN 0.520 nan 8.210 nan 0.000 0.448 140 V N 2.453 122.289 119.914 -0.129 0.000 2.715 140 V HA 0.550 4.671 4.120 0.002 0.000 0.310 140 V C -0.318 175.556 176.094 -0.366 0.000 1.054 140 V CA -0.694 61.516 62.300 -0.150 0.000 0.928 140 V CB 1.891 33.630 31.823 -0.141 0.000 1.007 140 V HN 0.784 nan 8.190 nan 0.000 0.437 141 E N 3.538 123.472 120.200 -0.443 0.000 2.081 141 E HA 0.474 4.825 4.350 0.002 0.000 0.276 141 E C -1.136 175.240 176.600 -0.374 0.000 0.950 141 E CA -0.628 55.309 56.400 -0.772 0.000 0.776 141 E CB 1.209 30.521 29.700 -0.646 0.000 1.094 141 E HN 0.801 nan 8.360 nan 0.000 0.402 142 I N 3.358 123.727 120.570 -0.336 0.000 2.307 142 I HA 0.197 4.368 4.170 0.002 0.000 0.287 142 I C 0.392 176.423 176.117 -0.143 0.000 1.054 142 I CA -0.260 60.925 61.300 -0.192 0.000 1.218 142 I CB 1.028 38.934 38.000 -0.158 0.000 1.398 142 I HN 0.522 nan 8.210 nan 0.000 0.475 143 N N 4.284 122.920 118.700 -0.106 0.000 2.699 143 N HA 0.538 5.280 4.740 0.002 0.000 0.232 143 N C 0.406 175.886 175.510 -0.051 0.000 1.027 143 N CA 0.305 53.314 53.050 -0.069 0.000 0.920 143 N CB 0.341 38.794 38.487 -0.056 0.000 1.148 143 N HN 0.859 nan 8.380 nan 0.000 0.509 144 D N -0.961 119.412 120.400 -0.045 0.000 4.134 144 D HA -0.318 4.323 4.640 0.002 0.000 0.141 144 D C 1.526 177.802 176.300 -0.040 0.000 0.779 144 D CA 3.362 57.341 54.000 -0.035 0.000 1.126 144 D CB -1.529 39.256 40.800 -0.025 0.000 0.523 144 D HN 1.443 nan 8.370 nan 0.000 0.513 145 E N 0.020 120.200 120.200 -0.034 0.000 2.016 145 E HA 0.410 4.762 4.350 0.002 0.000 0.190 145 E C 2.169 178.745 176.600 -0.040 0.000 0.985 145 E CA 2.931 59.312 56.400 -0.032 0.000 0.802 145 E CB -1.213 28.473 29.700 -0.024 0.000 0.762 145 E HN 2.028 nan 8.360 nan 0.000 0.448 146 K N 0.630 121.005 120.400 -0.041 0.000 2.485 146 K HA 0.282 4.604 4.320 0.002 0.000 0.277 146 K C 0.129 176.691 176.600 -0.064 0.000 0.990 146 K CA 0.578 56.837 56.287 -0.046 0.000 0.994 146 K CB 0.113 32.588 32.500 -0.041 0.000 0.906 146 K HN 0.571 nan 8.250 nan 0.000 0.488 147 Q N 1.490 121.252 119.800 -0.064 0.000 2.320 147 Q HA 0.534 4.876 4.340 0.002 0.000 0.268 147 Q C -1.627 174.333 176.000 -0.067 0.000 1.023 147 Q CA -0.798 54.957 55.803 -0.081 0.000 0.744 147 Q CB 1.241 29.933 28.738 -0.077 0.000 1.246 147 Q HN 0.632 nan 8.270 nan 0.000 0.462 148 L N 5.946 127.127 121.223 -0.069 0.000 2.294 148 L HA 0.666 5.008 4.340 0.002 0.000 0.283 148 L C -2.692 174.188 176.870 0.018 0.000 1.015 148 L CA -1.763 53.053 54.840 -0.039 0.000 0.831 148 L CB 1.375 43.408 42.059 -0.043 0.000 1.217 148 L HN 0.402 nan 8.230 nan 0.000 0.420 149 P HA 0.314 nan 4.420 nan 0.000 0.281 149 P C -0.684 176.663 177.300 0.079 0.000 1.252 149 P CA -0.035 63.094 63.100 0.047 0.000 0.778 149 P CB 0.828 32.526 31.700 -0.002 0.000 0.895 150 H N 1.760 120.831 119.070 0.002 0.000 2.520 150 H HA 0.360 4.918 4.556 0.003 0.000 0.279 150 H C 0.317 175.682 175.328 0.061 0.000 0.990 150 H CA 0.747 56.829 56.048 0.057 0.000 1.288 150 H CB 0.316 30.160 29.762 0.137 0.000 1.446 150 H HN 0.248 nan 8.280 nan 0.000 0.538 151 I N -0.131 120.535 120.570 0.159 0.000 2.775 151 I HA 0.291 4.463 4.170 0.002 0.000 0.295 151 I C -1.217 174.948 176.117 0.081 0.000 1.287 151 I CA -0.301 61.082 61.300 0.138 0.000 1.029 151 I CB 2.104 40.212 38.000 0.179 0.000 1.282 151 I HN -0.107 nan 8.210 nan 0.000 0.426 152 T N 7.021 121.645 114.554 0.117 0.000 2.937 152 T HA 0.706 5.057 4.350 0.002 0.000 0.297 152 T C -0.811 174.002 174.700 0.190 0.000 0.991 152 T CA -0.513 61.649 62.100 0.103 0.000 0.990 152 T CB 0.976 69.879 68.868 0.057 0.000 0.991 152 T HN 0.364 nan 8.240 nan 0.000 0.440 153 L N 1.640 123.039 121.223 0.294 0.000 2.333 153 L HA 0.893 5.235 4.340 0.002 0.000 0.263 153 L C -0.159 176.920 176.870 0.348 0.000 1.014 153 L CA -1.486 53.563 54.840 0.348 0.000 0.820 153 L CB 1.947 44.330 42.059 0.539 0.000 1.352 153 L HN 0.741 nan 8.230 nan 0.000 0.421 154 A N 1.817 124.748 122.820 0.185 0.000 2.256 154 A HA 0.730 5.051 4.320 0.002 0.000 0.317 154 A C -1.163 176.458 177.584 0.063 0.000 1.318 154 A CA -0.173 51.955 52.037 0.152 0.000 0.894 154 A CB -0.049 18.985 19.000 0.056 0.000 1.165 154 A HN 0.473 nan 8.150 nan 0.000 0.525 155 F N 1.195 121.218 119.950 0.122 0.000 2.492 155 F HA 0.685 5.214 4.527 0.003 0.000 0.327 155 F C 0.999 176.846 175.800 0.079 0.000 1.079 155 F CA -0.279 57.785 58.000 0.106 0.000 0.967 155 F CB 1.869 40.958 39.000 0.149 0.000 1.169 155 F HN 0.668 nan 8.300 nan 0.000 0.472 156 R N 3.514 124.110 120.500 0.160 0.000 2.295 156 R HA 0.619 4.960 4.340 0.002 0.000 0.324 156 R C -3.046 173.191 176.300 -0.105 0.000 0.968 156 R CA -2.043 54.078 56.100 0.035 0.000 0.837 156 R CB -0.131 30.156 30.300 -0.021 0.000 1.133 156 R HN 0.410 nan 8.270 nan 0.000 0.450 157 P HA 0.278 nan 4.420 nan 0.000 0.277 157 P C 0.950 177.985 177.300 -0.442 0.000 1.276 157 P CA 0.972 63.603 63.100 -0.782 0.000 0.788 157 P CB 0.506 31.791 31.700 -0.691 0.000 1.114 158 G N 0.759 109.284 108.800 -0.458 0.000 2.629 158 G HA2 -0.313 3.648 3.960 0.002 0.000 0.335 158 G HA3 -0.313 3.648 3.960 0.002 0.000 0.335 158 G C 0.268 175.062 174.900 -0.177 0.000 1.347 158 G CA 1.044 45.993 45.100 -0.250 0.000 0.979 158 G HN 1.005 nan 8.290 nan 0.000 0.534 159 N N 0.013 118.649 118.700 -0.108 0.000 2.431 159 N HA 0.393 5.134 4.740 0.002 0.000 0.289 159 N C 0.861 176.345 175.510 -0.043 0.000 1.277 159 N CA 0.407 53.413 53.050 -0.074 0.000 0.972 159 N CB 0.201 38.655 38.487 -0.055 0.000 1.143 159 N HN 0.352 nan 8.380 nan 0.000 0.578 160 D N -0.891 119.490 120.400 -0.032 0.000 2.123 160 D HA -0.190 4.452 4.640 0.002 0.000 0.196 160 D C 1.677 177.984 176.300 0.012 0.000 0.992 160 D CA 1.469 55.462 54.000 -0.011 0.000 0.833 160 D CB -0.547 40.238 40.800 -0.024 0.000 0.954 160 D HN 0.554 nan 8.370 nan 0.000 0.455 161 S N -0.444 115.259 115.700 0.004 0.000 2.383 161 S HA -0.091 4.380 4.470 0.002 0.000 0.227 161 S C 2.065 176.680 174.600 0.026 0.000 1.026 161 S CA 0.829 59.039 58.200 0.016 0.000 0.981 161 S CB -0.160 63.045 63.200 0.007 0.000 0.818 161 S HN 0.048 nan 8.310 nan 0.000 0.472 162 V N 1.311 121.230 119.914 0.008 0.000 2.407 162 V HA -0.049 4.072 4.120 0.002 0.000 0.245 162 V C 2.518 178.634 176.094 0.037 0.000 1.041 162 V CA 1.522 63.825 62.300 0.004 0.000 1.040 162 V CB -0.447 31.353 31.823 -0.039 0.000 0.671 162 V HN 0.433 nan 8.190 nan 0.000 0.455 163 V N 0.154 120.092 119.914 0.041 0.000 2.407 163 V HA -0.297 3.825 4.120 0.002 0.000 0.248 163 V C 2.403 178.611 176.094 0.190 0.000 1.055 163 V CA 2.319 64.692 62.300 0.122 0.000 1.049 163 V CB -0.697 31.206 31.823 0.134 0.000 0.662 163 V HN 0.560 nan 8.190 nan 0.000 0.455 164 K N 0.121 120.602 120.400 0.134 0.000 1.991 164 K HA -0.290 4.032 4.320 0.002 0.000 0.212 164 K C 2.443 179.115 176.600 0.120 0.000 1.049 164 K CA 2.363 58.722 56.287 0.121 0.000 0.932 164 K CB -0.334 32.215 32.500 0.081 0.000 0.717 164 K HN 0.518 nan 8.250 nan 0.000 0.441 165 Q N 0.560 120.427 119.800 0.112 0.000 2.096 165 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 165 Q C 1.875 177.974 176.000 0.166 0.000 0.982 165 Q CA 1.998 57.870 55.803 0.114 0.000 0.850 165 Q CB -1.149 27.642 28.738 0.089 0.000 0.901 165 Q HN 0.595 nan 8.270 nan 0.000 0.422 166 F N 0.420 120.382 119.950 0.020 0.000 2.102 166 F HA -0.099 4.429 4.527 0.002 0.000 0.298 166 F C 2.079 177.960 175.800 0.135 0.000 1.105 166 F CA 1.731 59.746 58.000 0.026 0.000 1.239 166 F CB -0.002 38.940 39.000 -0.096 0.000 0.991 166 F HN 0.246 nan 8.300 nan 0.000 0.474 167 L N -0.066 121.192 121.223 0.060 0.000 2.131 167 L HA -0.179 4.162 4.340 0.002 0.000 0.210 167 L C 2.720 179.560 176.870 -0.049 0.000 1.092 167 L CA 0.959 55.773 54.840 -0.045 0.000 0.759 167 L CB -0.988 41.109 42.059 0.065 0.000 0.903 167 L HN 0.278 nan 8.230 nan 0.000 0.435 168 A N -0.231 122.601 122.820 0.021 0.000 1.929 168 A HA -0.216 4.105 4.320 0.002 0.000 0.216 168 A C 2.137 179.731 177.584 0.016 0.000 1.176 168 A CA 1.106 53.156 52.037 0.022 0.000 0.628 168 A CB -0.633 18.399 19.000 0.053 0.000 0.816 168 A HN 0.441 nan 8.150 nan 0.000 0.444 169 F N 0.468 120.343 119.950 -0.125 0.000 2.113 169 F HA -0.120 4.408 4.527 0.002 0.000 0.297 169 F C 2.347 178.034 175.800 -0.189 0.000 1.103 169 F CA 1.564 59.482 58.000 -0.136 0.000 1.248 169 F CB -0.120 38.811 39.000 -0.115 0.000 0.999 169 F HN 0.006 nan 8.300 nan 0.000 0.475 170 R N 0.725 120.965 120.500 -0.433 0.000 2.083 170 R HA -0.172 4.170 4.340 0.002 0.000 0.237 170 R C 2.247 178.363 176.300 -0.307 0.000 1.137 170 R CA 1.664 57.470 56.100 -0.490 0.000 0.951 170 R CB -1.484 28.546 30.300 -0.451 0.000 0.851 170 R HN 0.436 nan 8.270 nan 0.000 0.434 171 L N 1.218 122.320 121.223 -0.202 0.000 1.994 171 L HA -0.192 4.150 4.340 0.002 0.000 0.208 171 L C 2.411 179.205 176.870 -0.127 0.000 1.071 171 L CA 2.478 57.242 54.840 -0.126 0.000 0.745 171 L CB -0.787 41.226 42.059 -0.076 0.000 0.892 171 L HN 0.263 nan 8.230 nan 0.000 0.431 172 S N -1.511 114.107 115.700 -0.136 0.000 2.400 172 S HA -0.269 4.203 4.470 0.002 0.000 0.232 172 S C 1.927 176.438 174.600 -0.149 0.000 1.025 172 S CA 1.349 59.478 58.200 -0.118 0.000 0.993 172 S CB -0.738 62.408 63.200 -0.089 0.000 0.808 172 S HN 0.669 nan 8.310 nan 0.000 0.478 173 E N 0.780 120.831 120.200 -0.249 0.000 2.015 173 E HA -0.100 4.251 4.350 0.002 0.000 0.191 173 E C 2.000 178.529 176.600 -0.117 0.000 0.991 173 E CA 1.493 57.743 56.400 -0.250 0.000 0.802 173 E CB -0.178 29.228 29.700 -0.489 0.000 0.759 173 E HN 0.440 nan 8.360 nan 0.000 0.447 174 V N 1.275 121.126 119.914 -0.105 0.000 2.295 174 V HA -0.252 3.869 4.120 0.002 0.000 0.246 174 V C 2.313 178.387 176.094 -0.034 0.000 1.049 174 V CA 1.922 64.193 62.300 -0.049 0.000 1.024 174 V CB -0.486 31.310 31.823 -0.046 0.000 0.648 174 V HN 0.232 nan 8.190 nan 0.000 0.447 175 K N 0.129 120.503 120.400 -0.044 0.000 2.113 175 K HA -0.190 4.132 4.320 0.002 0.000 0.208 175 K C 2.165 178.765 176.600 0.001 0.000 1.047 175 K CA 1.597 57.870 56.287 -0.023 0.000 0.928 175 K CB -0.584 31.893 32.500 -0.037 0.000 0.716 175 K HN 0.593 nan 8.250 nan 0.000 0.446 176 G N 0.161 108.951 108.800 -0.016 0.000 2.394 176 G HA2 -0.240 3.721 3.960 0.002 0.000 0.214 176 G HA3 -0.240 3.721 3.960 0.002 0.000 0.214 176 G C 1.522 176.455 174.900 0.056 0.000 1.176 176 G CA 1.342 46.448 45.100 0.010 0.000 0.786 176 G HN 0.456 nan 8.290 nan 0.000 0.533 177 T N -2.435 112.135 114.554 0.026 0.000 2.995 177 T HA -0.093 4.259 4.350 0.002 0.000 0.269 177 T C 2.244 176.958 174.700 0.022 0.000 1.091 177 T CA 1.326 63.441 62.100 0.025 0.000 1.128 177 T CB -0.650 68.225 68.868 0.012 0.000 0.891 177 T HN 0.161 nan 8.240 nan 0.000 0.492 178 C N 1.124 120.441 119.300 0.028 0.000 2.466 178 C HA 0.061 4.523 4.460 0.002 0.000 0.278 178 C C 2.610 177.624 174.990 0.040 0.000 1.288 178 C CA 0.977 60.008 59.018 0.022 0.000 1.722 178 C CB -1.351 26.400 27.740 0.019 0.000 2.017 178 C HN 0.854 nan 8.230 nan 0.000 0.488 179 H N 0.999 120.057 119.070 -0.020 0.000 2.319 179 H HA -0.122 4.435 4.556 0.002 0.000 0.299 179 H C 1.745 177.064 175.328 -0.014 0.000 1.092 179 H CA 2.387 58.425 56.048 -0.017 0.000 1.302 179 H CB -0.300 29.452 29.762 -0.016 0.000 1.373 179 H HN 0.422 nan 8.280 nan 0.000 0.497 180 D N 0.056 120.454 120.400 -0.005 0.000 2.117 180 D HA -0.136 4.505 4.640 0.002 0.000 0.197 180 D C 2.283 178.534 176.300 -0.082 0.000 0.987 180 D CA 0.826 54.795 54.000 -0.051 0.000 0.829 180 D CB -0.372 40.440 40.800 0.021 0.000 0.961 180 D HN 0.296 nan 8.370 nan 0.000 0.460 181 L N 0.767 121.957 121.223 -0.055 0.000 2.017 181 L HA -0.147 4.194 4.340 0.002 0.000 0.208 181 L C 2.502 179.329 176.870 -0.072 0.000 1.073 181 L CA 1.302 56.110 54.840 -0.052 0.000 0.745 181 L CB -0.902 41.135 42.059 -0.036 0.000 0.894 181 L HN -0.054 nan 8.230 nan 0.000 0.432 182 S N -0.843 114.800 115.700 -0.094 0.000 2.359 182 S HA -0.226 4.246 4.470 0.002 0.000 0.224 182 S C 1.731 176.253 174.600 -0.130 0.000 1.035 182 S CA 1.725 59.862 58.200 -0.105 0.000 1.018 182 S CB -0.311 62.822 63.200 -0.113 0.000 0.876 182 S HN 0.490 nan 8.310 nan 0.000 0.448 183 D N 1.322 121.605 120.400 -0.195 0.000 2.104 183 D HA -0.077 4.564 4.640 0.002 0.000 0.194 183 D C 1.752 177.995 176.300 -0.095 0.000 0.994 183 D CA 1.329 55.228 54.000 -0.168 0.000 0.830 183 D CB -0.555 40.118 40.800 -0.211 0.000 0.959 183 D HN 0.449 nan 8.370 nan 0.000 0.452 184 D N -0.074 120.279 120.400 -0.079 0.000 2.117 184 D HA -0.112 4.530 4.640 0.002 0.000 0.198 184 D C 2.153 178.426 176.300 -0.046 0.000 0.982 184 D CA 0.303 54.272 54.000 -0.052 0.000 0.828 184 D CB -0.310 40.464 40.800 -0.044 0.000 0.967 184 D HN 0.126 nan 8.370 nan 0.000 0.464 185 L N 0.729 121.923 121.223 -0.049 0.000 2.083 185 L HA -0.130 4.212 4.340 0.002 0.000 0.209 185 L C 2.269 179.116 176.870 -0.038 0.000 1.083 185 L CA 1.549 56.365 54.840 -0.040 0.000 0.752 185 L CB -0.862 41.173 42.059 -0.040 0.000 0.899 185 L HN -0.103 nan 8.230 nan 0.000 0.433 186 S N -0.588 115.085 115.700 -0.046 0.000 2.343 186 S HA -0.209 4.262 4.470 0.002 0.000 0.219 186 S C 2.190 176.771 174.600 -0.032 0.000 1.033 186 S CA 1.397 59.574 58.200 -0.039 0.000 1.014 186 S CB -0.218 62.954 63.200 -0.047 0.000 0.915 186 S HN 0.538 nan 8.310 nan 0.000 0.435 187 R N 0.008 120.487 120.500 -0.034 0.000 2.103 187 R HA -0.071 4.271 4.340 0.002 0.000 0.242 187 R C 2.512 178.799 176.300 -0.023 0.000 1.142 187 R CA 2.046 58.130 56.100 -0.027 0.000 0.960 187 R CB -0.890 29.393 30.300 -0.028 0.000 0.858 187 R HN 0.443 nan 8.270 nan 0.000 0.439 188 T N 0.179 114.719 114.554 -0.024 0.000 2.737 188 T HA -0.092 4.259 4.350 0.002 0.000 0.265 188 T C 1.779 176.468 174.700 -0.018 0.000 1.038 188 T CA 1.048 63.136 62.100 -0.021 0.000 1.144 188 T CB -0.121 68.733 68.868 -0.022 0.000 0.866 188 T HN 0.247 nan 8.240 nan 0.000 0.434 189 R N 0.808 121.296 120.500 -0.020 0.000 2.081 189 R HA -0.091 4.251 4.340 0.002 0.000 0.235 189 R C 2.233 178.524 176.300 -0.015 0.000 1.131 189 R CA 1.443 57.532 56.100 -0.017 0.000 0.960 189 R CB -0.216 30.073 30.300 -0.018 0.000 0.856 189 R HN 0.331 nan 8.270 nan 0.000 0.436 190 D N 0.260 120.650 120.400 -0.016 0.000 2.117 190 D HA -0.166 4.476 4.640 0.002 0.000 0.197 190 D C 1.478 177.771 176.300 -0.012 0.000 0.987 190 D CA 1.229 55.221 54.000 -0.013 0.000 0.829 190 D CB -0.306 40.486 40.800 -0.014 0.000 0.961 190 D HN 0.139 nan 8.370 nan 0.000 0.460 191 D N 0.432 120.824 120.400 -0.012 0.000 2.097 191 D HA -0.133 4.508 4.640 0.002 0.000 0.197 191 D C 2.047 178.341 176.300 -0.010 0.000 0.984 191 D CA 0.788 54.781 54.000 -0.011 0.000 0.826 191 D CB -0.018 40.775 40.800 -0.012 0.000 0.973 191 D HN 0.072 nan 8.370 nan 0.000 0.460 192 R N 0.372 120.866 120.500 -0.011 0.000 2.096 192 R HA -0.165 4.176 4.340 0.002 0.000 0.240 192 R C 1.500 177.795 176.300 -0.009 0.000 1.139 192 R CA 1.972 58.066 56.100 -0.010 0.000 0.952 192 R CB -0.256 30.038 30.300 -0.011 0.000 0.854 192 R HN 0.126 nan 8.270 nan 0.000 0.436 193 D N -0.110 120.284 120.400 -0.009 0.000 2.123 193 D HA -0.151 4.491 4.640 0.002 0.000 0.196 193 D C 1.869 178.165 176.300 -0.007 0.000 0.992 193 D CA 1.492 55.487 54.000 -0.008 0.000 0.833 193 D CB -0.335 40.460 40.800 -0.008 0.000 0.954 193 D HN 0.228 nan 8.370 nan 0.000 0.455 194 S N -0.407 115.289 115.700 -0.007 0.000 2.383 194 S HA -0.109 4.363 4.470 0.002 0.000 0.227 194 S C 1.917 176.514 174.600 -0.006 0.000 1.026 194 S CA 0.742 58.938 58.200 -0.006 0.000 0.981 194 S CB -0.044 63.152 63.200 -0.007 0.000 0.818 194 S HN 0.053 nan 8.310 nan 0.000 0.472 195 M N 1.072 120.668 119.600 -0.006 0.000 2.117 195 M HA -0.039 4.443 4.480 0.002 0.000 0.262 195 M C 2.194 178.491 176.300 -0.005 0.000 1.065 195 M CA 1.110 56.407 55.300 -0.006 0.000 1.114 195 M CB -1.601 30.995 32.600 -0.007 0.000 1.361 195 M HN 0.221 nan 8.290 nan 0.000 0.408 196 V N 0.502 120.412 119.914 -0.005 0.000 2.343 196 V HA -0.224 3.897 4.120 0.002 0.000 0.247 196 V C 2.741 178.832 176.094 -0.004 0.000 1.051 196 V CA 1.762 64.059 62.300 -0.005 0.000 1.036 196 V CB -1.499 30.321 31.823 -0.005 0.000 0.654 196 V HN 0.477 nan 8.190 nan 0.000 0.451 197 A N -0.738 122.079 122.820 -0.004 0.000 1.902 197 A HA -0.272 4.049 4.320 0.002 0.000 0.217 197 A C 2.215 179.797 177.584 -0.003 0.000 1.181 197 A CA 1.892 53.927 52.037 -0.004 0.000 0.623 197 A CB -0.462 18.535 19.000 -0.004 0.000 0.818 197 A HN 0.615 nan 8.150 nan 0.000 0.443 198 Q N -1.227 118.570 119.800 -0.004 0.000 2.079 198 Q HA -0.138 4.203 4.340 0.002 0.000 0.200 198 Q C 2.114 178.112 176.000 -0.003 0.000 0.974 198 Q CA 1.386 57.186 55.803 -0.004 0.000 0.840 198 Q CB -0.313 28.422 28.738 -0.004 0.000 0.898 198 Q HN 0.585 nan 8.270 nan 0.000 0.430 199 L N 0.737 121.958 121.223 -0.003 0.000 2.046 199 L HA -0.097 4.244 4.340 0.002 0.000 0.208 199 L C 2.161 179.030 176.870 -0.002 0.000 1.077 199 L CA 2.079 56.918 54.840 -0.002 0.000 0.747 199 L CB -0.802 41.256 42.059 -0.003 0.000 0.896 199 L HN 0.098 nan 8.230 nan 0.000 0.432 200 A N -0.919 121.900 122.820 -0.002 0.000 1.902 200 A HA -0.263 4.058 4.320 0.002 0.000 0.217 200 A C 2.311 179.895 177.584 -0.001 0.000 1.181 200 A CA 1.745 53.782 52.037 -0.001 0.000 0.623 200 A CB -0.783 18.216 19.000 -0.001 0.000 0.818 200 A HN 0.683 nan 8.150 nan 0.000 0.443 201 Q N -0.403 119.396 119.800 -0.001 0.000 2.079 201 Q HA -0.212 4.129 4.340 0.002 0.000 0.200 201 Q C 2.233 178.232 176.000 -0.001 0.000 0.974 201 Q CA 2.024 57.827 55.803 -0.001 0.000 0.840 201 Q CB -0.585 28.152 28.738 -0.002 0.000 0.898 201 Q HN 0.666 nan 8.270 nan 0.000 0.430 202 C N 0.997 120.296 119.300 -0.001 0.000 2.446 202 C HA -0.009 4.453 4.460 0.002 0.000 0.277 202 C C 2.791 177.781 174.990 0.001 0.000 1.275 202 C CA 0.625 59.643 59.018 -0.001 0.000 1.727 202 C CB -0.891 26.848 27.740 -0.002 0.000 2.010 202 C HN 0.479 nan 8.230 nan 0.000 0.486 203 R N 0.086 120.587 120.500 0.002 0.000 2.115 203 R HA -0.126 4.216 4.340 0.002 0.000 0.230 203 R C 2.380 178.682 176.300 0.005 0.000 1.111 203 R CA 1.363 57.465 56.100 0.003 0.000 0.976 203 R CB -0.560 29.741 30.300 0.003 0.000 0.870 203 R HN 0.703 nan 8.270 nan 0.000 0.445 204 Q N 0.761 120.563 119.800 0.003 0.000 2.016 204 Q HA -0.174 4.168 4.340 0.002 0.000 0.200 204 Q C 2.098 178.101 176.000 0.005 0.000 0.978 204 Q CA 1.424 57.230 55.803 0.004 0.000 0.833 204 Q CB 0.124 28.864 28.738 0.002 0.000 0.895 204 Q HN 0.367 nan 8.270 nan 0.000 0.427 205 Q N -0.022 119.779 119.800 0.003 0.000 2.096 205 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 205 Q C 2.123 178.126 176.000 0.005 0.000 0.982 205 Q CA 1.347 57.152 55.803 0.002 0.000 0.850 205 Q CB -0.170 28.567 28.738 -0.001 0.000 0.901 205 Q HN 0.279 nan 8.270 nan 0.000 0.422 206 L N 0.437 121.663 121.223 0.006 0.000 2.046 206 L HA -0.123 4.219 4.340 0.002 0.000 0.208 206 L C 2.115 178.997 176.870 0.020 0.000 1.077 206 L CA 2.141 56.988 54.840 0.012 0.000 0.747 206 L CB -0.755 41.310 42.059 0.011 0.000 0.896 206 L HN 0.131 nan 8.230 nan 0.000 0.432 207 A N -1.445 121.385 122.820 0.017 0.000 1.969 207 A HA -0.202 4.120 4.320 0.002 0.000 0.218 207 A C 2.196 179.794 177.584 0.024 0.000 1.169 207 A CA 1.549 53.598 52.037 0.021 0.000 0.635 207 A CB -0.457 18.551 19.000 0.014 0.000 0.810 207 A HN 0.641 nan 8.150 nan 0.000 0.445 208 Q N -1.185 118.626 119.800 0.019 0.000 2.083 208 Q HA -0.081 4.261 4.340 0.002 0.000 0.198 208 Q C 2.048 178.062 176.000 0.025 0.000 0.969 208 Q CA 1.267 57.081 55.803 0.018 0.000 0.838 208 Q CB -0.245 28.499 28.738 0.011 0.000 0.900 208 Q HN 0.578 nan 8.270 nan 0.000 0.436 209 L N 0.974 122.210 121.223 0.022 0.000 2.046 209 L HA -0.167 4.174 4.340 0.002 0.000 0.208 209 L C 2.281 179.188 176.870 0.062 0.000 1.077 209 L CA 1.757 56.609 54.840 0.019 0.000 0.747 209 L CB -0.429 41.628 42.059 -0.003 0.000 0.896 209 L HN 0.054 nan 8.230 nan 0.000 0.432 210 R N -0.367 120.182 120.500 0.082 0.000 2.091 210 R HA -0.198 4.143 4.340 0.002 0.000 0.238 210 R C 2.126 178.503 176.300 0.128 0.000 1.136 210 R CA 2.017 58.198 56.100 0.135 0.000 0.959 210 R CB -0.192 30.161 30.300 0.089 0.000 0.856 210 R HN 0.572 nan 8.270 nan 0.000 0.437 211 E N 0.106 120.352 120.200 0.075 0.000 2.047 211 E HA -0.225 4.126 4.350 0.002 0.000 0.191 211 E C 2.108 178.752 176.600 0.074 0.000 0.987 211 E CA 1.193 57.628 56.400 0.058 0.000 0.799 211 E CB -0.064 29.657 29.700 0.035 0.000 0.752 211 E HN 0.454 nan 8.360 nan 0.000 0.449 212 Q N -0.404 119.439 119.800 0.072 0.000 2.368 212 Q HA -0.185 4.157 4.340 0.002 0.000 0.210 212 Q C 1.655 177.726 176.000 0.118 0.000 0.982 212 Q CA 0.825 56.667 55.803 0.065 0.000 0.884 212 Q CB -0.080 28.676 28.738 0.031 0.000 0.933 212 Q HN 0.299 nan 8.270 nan 0.000 0.460 213 Y N 0.756 121.055 120.300 -0.001 0.000 2.352 213 Y HA -0.072 4.479 4.550 0.002 0.000 0.292 213 Y C 0.281 176.181 175.900 -0.001 0.000 1.136 213 Y CA 1.157 59.256 58.100 -0.001 0.000 1.227 213 Y CB -0.145 38.314 38.460 -0.001 0.000 0.991 213 Y HN 0.094 nan 8.280 nan 0.000 0.545 214 D N 0.365 120.848 120.400 0.137 0.000 2.458 214 D HA 0.399 5.041 4.640 0.002 0.000 0.258 214 D C 0.253 176.580 176.300 0.046 0.000 1.134 214 D CA -0.412 53.620 54.000 0.053 0.000 0.915 214 D CB -0.296 40.501 40.800 -0.005 0.000 1.028 214 D HN 0.217 nan 8.370 nan 0.000 0.508 215 K N -0.256 120.173 120.400 0.049 0.000 3.372 215 K HA -0.139 4.182 4.320 0.002 0.000 0.272 215 K C 0.214 176.846 176.600 0.054 0.000 1.037 215 K CA 1.099 57.424 56.287 0.063 0.000 0.777 215 K CB -2.159 30.399 32.500 0.096 0.000 1.347 215 K HN 1.140 nan 8.250 nan 0.000 0.460 216 H N 0.000 119.086 119.070 0.027 0.000 2.539 216 H HA 0.000 4.557 4.556 0.002 0.000 0.296 216 H CA 0.000 56.056 56.048 0.014 0.000 1.023 216 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 216 H HN 0.000 nan 8.280 nan 0.000 0.496