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 3i2b_1_I DATA FIRST_RESID 8 DATA SEQUENCE RRCQAQVSRR ISFSASHRLY SKFLSDEENL KLFGKCNNPN GHGHNYKVVV DATA SEQUENCE TVHGEIDPAT GMVMNLADLK KYMEEAIMQP LDHKNLDMDV PYFADVVSTT DATA SEQUENCE ENVAVYIWDN LQKVLPVGVL YKVKVYETDN NIVVYKGE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.293 176.300 -0.012 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 9 R N 3.036 123.527 120.500 -0.015 0.000 2.621 9 R HA 0.692 5.118 4.340 0.144 0.000 0.292 9 R C -1.006 175.280 176.300 -0.023 0.000 0.969 9 R CA -0.685 55.403 56.100 -0.019 0.000 0.887 9 R CB 1.759 32.046 30.300 -0.021 0.000 1.180 9 R HN 0.677 nan 8.270 nan 0.000 0.450 10 C N 2.298 121.583 119.300 -0.026 0.000 2.482 10 C HA 0.459 5.005 4.460 0.144 0.000 0.317 10 C C -0.466 174.500 174.990 -0.040 0.000 1.197 10 C CA -0.909 58.092 59.018 -0.029 0.000 1.432 10 C CB 2.110 29.837 27.740 -0.021 0.000 2.062 10 C HN 0.556 nan 8.230 nan 0.000 0.471 11 Q N 1.462 121.230 119.800 -0.053 0.000 2.235 11 Q HA 0.844 5.271 4.340 0.144 0.000 0.256 11 Q C -0.340 175.623 176.000 -0.062 0.000 0.951 11 Q CA -0.160 55.598 55.803 -0.075 0.000 0.890 11 Q CB 2.334 31.003 28.738 -0.115 0.000 1.279 11 Q HN 0.927 nan 8.270 nan 0.000 0.444 12 A N 1.547 124.332 122.820 -0.057 0.000 2.609 12 A HA 0.558 4.964 4.320 0.144 0.000 0.291 12 A C -1.402 176.169 177.584 -0.021 0.000 1.096 12 A CA -0.723 51.293 52.037 -0.036 0.000 0.684 12 A CB 1.619 20.610 19.000 -0.015 0.000 1.282 12 A HN 0.645 nan 8.150 nan 0.000 0.412 13 Q N 0.156 119.946 119.800 -0.017 0.000 2.282 13 Q HA 0.638 5.064 4.340 0.144 0.000 0.260 13 Q C -1.187 174.833 176.000 0.034 0.000 0.964 13 Q CA -0.728 55.078 55.803 0.005 0.000 0.880 13 Q CB 2.472 31.191 28.738 -0.032 0.000 1.286 13 Q HN 0.479 nan 8.270 nan 0.000 0.445 14 V N 1.658 121.604 119.914 0.053 0.000 2.588 14 V HA 0.512 4.718 4.120 0.144 0.000 0.304 14 V C -0.626 175.510 176.094 0.069 0.000 1.042 14 V CA -0.575 61.758 62.300 0.054 0.000 0.877 14 V CB 2.065 33.917 31.823 0.048 0.000 0.996 14 V HN 0.748 nan 8.190 nan 0.000 0.425 15 S N 3.953 119.695 115.700 0.070 0.000 2.536 15 S HA 0.754 5.310 4.470 0.144 0.000 0.298 15 S C -0.631 174.012 174.600 0.071 0.000 1.083 15 S CA -0.786 57.462 58.200 0.081 0.000 0.995 15 S CB 2.196 65.453 63.200 0.095 0.000 1.058 15 S HN 0.727 nan 8.310 nan 0.000 0.488 16 R N 1.184 121.730 120.500 0.077 0.000 2.628 16 R HA 0.508 4.934 4.340 0.144 0.000 0.288 16 R C -1.168 175.183 176.300 0.085 0.000 0.980 16 R CA -0.706 55.437 56.100 0.071 0.000 0.891 16 R CB 1.518 31.857 30.300 0.065 0.000 1.188 16 R HN 0.665 nan 8.270 nan 0.000 0.450 17 R N 5.431 125.976 120.500 0.075 0.000 2.445 17 R HA 0.504 4.930 4.340 0.144 0.000 0.308 17 R C -0.491 175.856 176.300 0.077 0.000 0.961 17 R CA -0.491 55.657 56.100 0.081 0.000 0.862 17 R CB 0.856 31.188 30.300 0.053 0.000 1.144 17 R HN 0.659 nan 8.270 nan 0.000 0.447 18 I N -0.365 120.268 120.570 0.104 0.000 3.145 18 I HA 0.650 4.907 4.170 0.144 0.000 0.313 18 I C -0.918 175.276 176.117 0.128 0.000 1.122 18 I CA -1.026 60.340 61.300 0.111 0.000 0.987 18 I CB 2.559 40.639 38.000 0.134 0.000 1.236 18 I HN 0.621 nan 8.210 nan 0.000 0.453 19 S N 1.521 117.296 115.700 0.125 0.000 2.634 19 S HA 0.880 5.436 4.470 0.144 0.000 0.296 19 S C -0.816 173.918 174.600 0.224 0.000 1.104 19 S CA -0.653 57.613 58.200 0.110 0.000 0.920 19 S CB 1.870 65.078 63.200 0.012 0.000 1.111 19 S HN 0.827 nan 8.310 nan 0.000 0.493 20 F N -1.648 118.362 119.950 0.099 0.000 2.631 20 F HA 0.835 5.438 4.527 0.128 0.000 0.308 20 F C -0.915 174.927 175.800 0.071 0.000 1.097 20 F CA -0.950 57.096 58.000 0.075 0.000 0.952 20 F CB 1.230 40.268 39.000 0.064 0.000 1.307 20 F HN 0.478 nan 8.300 nan 0.000 0.450 21 S N 1.667 117.414 115.700 0.080 0.000 2.462 21 S HA 0.903 5.459 4.470 0.144 0.000 0.294 21 S C -0.505 174.140 174.600 0.075 0.000 1.144 21 S CA -0.271 57.883 58.200 -0.077 0.000 1.088 21 S CB 1.227 64.197 63.200 -0.383 0.000 1.009 21 S HN 1.068 nan 8.310 nan 0.000 0.484 22 A N 2.179 125.080 122.820 0.136 0.000 2.594 22 A HA 0.807 5.213 4.320 0.144 0.000 0.295 22 A C -0.382 177.241 177.584 0.066 0.000 1.071 22 A CA -0.861 51.270 52.037 0.156 0.000 0.685 22 A CB 1.252 20.422 19.000 0.284 0.000 1.285 22 A HN 0.824 nan 8.150 nan 0.000 0.405 23 S N 0.200 115.911 115.700 0.018 0.000 2.638 23 S HA 0.925 5.482 4.470 0.144 0.000 0.298 23 S C -0.310 174.305 174.600 0.025 0.000 1.111 23 S CA 0.040 58.220 58.200 -0.033 0.000 1.027 23 S CB 0.963 64.134 63.200 -0.048 0.000 1.064 23 S HN 1.744 nan 8.310 nan 0.000 0.525 24 H N -0.842 118.064 119.070 -0.274 0.000 2.902 24 H HA 0.721 5.341 4.556 0.106 0.000 0.297 24 H C -1.178 173.987 175.328 -0.272 0.000 1.406 24 H CA -1.365 54.540 56.048 -0.238 0.000 1.134 24 H CB 1.333 30.978 29.762 -0.195 0.000 1.833 24 H HN 0.785 nan 8.280 nan 0.000 0.527 25 R N 1.575 121.881 120.500 -0.323 0.000 2.548 25 R HA 0.340 4.766 4.340 0.144 0.000 0.280 25 R C -1.642 174.459 176.300 -0.331 0.000 1.061 25 R CA -0.819 55.094 56.100 -0.312 0.000 0.915 25 R CB 1.931 32.149 30.300 -0.137 0.000 1.210 25 R HN 0.674 nan 8.270 nan 0.000 0.442 26 L N 5.212 126.191 121.223 -0.407 0.000 2.278 26 L HA 0.373 4.799 4.340 0.144 0.000 0.287 26 L C -1.034 175.551 176.870 -0.476 0.000 1.072 26 L CA -0.354 54.102 54.840 -0.640 0.000 0.819 26 L CB 0.502 41.941 42.059 -1.034 0.000 1.176 26 L HN 0.580 nan 8.230 nan 0.000 0.435 27 Y N 2.909 122.944 120.300 -0.442 0.000 2.436 27 Y HA 0.308 4.943 4.550 0.141 0.000 0.327 27 Y C -1.022 174.878 175.900 0.001 0.000 1.138 27 Y CA -0.957 57.074 58.100 -0.116 0.000 1.042 27 Y CB 2.015 40.424 38.460 -0.085 0.000 1.302 27 Y HN 0.395 nan 8.280 nan 0.000 0.439 28 S N 5.924 121.421 115.700 -0.339 0.000 2.498 28 S HA 0.335 4.891 4.470 0.144 0.000 0.317 28 S C 0.488 174.518 174.600 -0.951 0.000 1.090 28 S CA -0.792 57.126 58.200 -0.470 0.000 1.089 28 S CB 0.598 63.798 63.200 0.000 0.000 0.997 28 S HN 0.697 nan 8.310 nan 0.000 0.470 29 K N 3.722 123.424 120.400 -1.164 0.000 2.574 29 K HA -0.030 4.376 4.320 0.144 0.000 0.193 29 K C 0.333 176.580 176.600 -0.587 0.000 1.035 29 K CA 1.106 56.876 56.287 -0.861 0.000 0.982 29 K CB -0.339 31.753 32.500 -0.680 0.000 0.795 29 K HN 0.576 nan 8.250 nan 0.000 0.491 30 F N 1.357 121.203 119.950 -0.173 0.000 2.619 30 F HA 0.100 4.707 4.527 0.133 0.000 0.293 30 F C 1.180 176.954 175.800 -0.044 0.000 1.119 30 F CA -0.246 57.708 58.000 -0.078 0.000 1.445 30 F CB -0.135 38.825 39.000 -0.067 0.000 1.119 30 F HN -0.254 nan 8.300 nan 0.000 0.573 31 L N -0.290 120.993 121.223 0.099 0.000 2.439 31 L HA 0.482 4.908 4.340 0.144 0.000 0.259 31 L C 0.802 177.719 176.870 0.077 0.000 1.129 31 L CA -1.377 53.510 54.840 0.078 0.000 0.803 31 L CB 0.608 42.705 42.059 0.065 0.000 1.161 31 L HN 0.223 nan 8.230 nan 0.000 0.462 32 S N -1.224 114.521 115.700 0.075 0.000 2.624 32 S HA 0.167 4.723 4.470 0.144 0.000 0.263 32 S C 0.681 175.346 174.600 0.109 0.000 1.287 32 S CA -0.520 57.729 58.200 0.082 0.000 0.990 32 S CB 0.477 63.711 63.200 0.056 0.000 0.950 32 S HN 0.697 nan 8.310 nan 0.000 0.561 33 D N 1.787 122.252 120.400 0.108 0.000 2.106 33 D HA -0.091 4.635 4.640 0.144 0.000 0.191 33 D C 2.512 178.859 176.300 0.080 0.000 0.997 33 D CA 2.095 56.158 54.000 0.106 0.000 0.834 33 D CB -1.061 39.776 40.800 0.063 0.000 0.956 33 D HN 0.877 nan 8.370 nan 0.000 0.448 34 E N 1.489 121.721 120.200 0.052 0.000 2.086 34 E HA -0.293 4.143 4.350 0.144 0.000 0.205 34 E C 1.914 178.533 176.600 0.031 0.000 1.027 34 E CA 1.974 58.395 56.400 0.035 0.000 0.830 34 E CB -1.100 28.614 29.700 0.023 0.000 0.751 34 E HN 0.574 nan 8.360 nan 0.000 0.456 35 E N -0.042 120.177 120.200 0.031 0.000 2.274 35 E HA -0.071 4.365 4.350 0.144 0.000 0.194 35 E C 2.202 178.803 176.600 0.001 0.000 0.996 35 E CA 0.487 56.890 56.400 0.004 0.000 0.840 35 E CB 0.003 29.703 29.700 0.000 0.000 0.772 35 E HN 0.409 nan 8.360 nan 0.000 0.491 36 N N 0.844 119.595 118.700 0.085 0.000 2.080 36 N HA -0.133 4.694 4.740 0.144 0.000 0.189 36 N C 2.051 177.660 175.510 0.164 0.000 1.036 36 N CA 0.685 53.849 53.050 0.190 0.000 0.846 36 N CB -0.465 38.223 38.487 0.334 0.000 1.015 36 N HN 0.070 nan 8.380 nan 0.000 0.423 37 L N 1.662 122.955 121.223 0.116 0.000 2.012 37 L HA -0.072 4.354 4.340 0.144 0.000 0.210 37 L C 2.535 179.429 176.870 0.040 0.000 1.073 37 L CA 1.655 56.545 54.840 0.084 0.000 0.748 37 L CB -0.930 41.160 42.059 0.052 0.000 0.891 37 L HN 0.310 nan 8.230 nan 0.000 0.431 38 K N -1.194 119.208 120.400 0.004 0.000 2.097 38 K HA -0.205 4.201 4.320 0.144 0.000 0.206 38 K C 2.108 178.664 176.600 -0.072 0.000 1.049 38 K CA 1.894 58.165 56.287 -0.027 0.000 0.933 38 K CB -0.205 32.276 32.500 -0.032 0.000 0.717 38 K HN 0.407 nan 8.250 nan 0.000 0.442 39 L N -0.476 120.653 121.223 -0.156 0.000 2.127 39 L HA 0.021 4.447 4.340 0.144 0.000 0.203 39 L C 1.392 178.061 176.870 -0.334 0.000 1.080 39 L CA 1.530 56.167 54.840 -0.338 0.000 0.768 39 L CB -0.044 41.638 42.059 -0.628 0.000 0.924 39 L HN 0.047 nan 8.230 nan 0.000 0.444 40 F N -0.403 119.562 119.950 0.025 0.000 2.731 40 F HA 0.449 5.046 4.527 0.117 0.000 0.298 40 F C 1.862 177.661 175.800 -0.001 0.000 1.106 40 F CA 0.124 58.137 58.000 0.021 0.000 1.329 40 F CB -0.841 38.181 39.000 0.037 0.000 1.100 40 F HN 0.187 nan 8.300 nan 0.000 0.592 41 G N 2.015 110.899 108.800 0.140 0.000 2.634 41 G HA2 -0.454 3.592 3.960 0.144 0.000 0.309 41 G HA3 -0.454 3.592 3.960 0.144 0.000 0.309 41 G C 1.490 176.418 174.900 0.047 0.000 1.265 41 G CA 0.915 46.056 45.100 0.068 0.000 0.998 41 G HN 0.434 nan 8.290 nan 0.000 0.551 42 K N -0.340 120.059 120.400 -0.003 0.000 2.280 42 K HA 0.022 4.428 4.320 0.144 0.000 0.202 42 K C 2.323 178.846 176.600 -0.127 0.000 1.047 42 K CA 1.913 58.164 56.287 -0.058 0.000 0.942 42 K CB -0.548 31.906 32.500 -0.076 0.000 0.739 42 K HN 0.425 nan 8.250 nan 0.000 0.457 43 C N 1.997 121.228 119.300 -0.116 0.000 2.449 43 C HA -0.005 4.541 4.460 0.144 0.000 0.283 43 C C 2.022 176.979 174.990 -0.054 0.000 1.453 43 C CA 0.405 59.314 59.018 -0.181 0.000 1.779 43 C CB -1.722 25.993 27.740 -0.043 0.000 1.779 43 C HN 0.617 nan 8.230 nan 0.000 0.546 44 N N 1.634 120.347 118.700 0.021 0.000 2.336 44 N HA -0.038 4.788 4.740 0.144 0.000 0.189 44 N C 0.157 175.665 175.510 -0.003 0.000 1.113 44 N CA -0.066 53.008 53.050 0.040 0.000 0.858 44 N CB -0.275 38.306 38.487 0.157 0.000 0.970 44 N HN 0.487 nan 8.380 nan 0.000 0.471 45 N N 1.902 120.593 118.700 -0.015 0.000 2.223 45 N HA -0.063 4.763 4.740 0.144 0.000 0.271 45 N C -1.720 173.768 175.510 -0.036 0.000 1.315 45 N CA -0.824 52.214 53.050 -0.021 0.000 0.835 45 N CB 1.039 39.517 38.487 -0.015 0.000 1.066 45 N HN 0.079 nan 8.380 nan 0.000 0.486 46 P HA -0.116 nan 4.420 nan 0.000 0.216 46 P C 0.118 177.371 177.300 -0.078 0.000 1.150 46 P CA 1.238 64.284 63.100 -0.090 0.000 0.837 46 P CB 0.208 31.858 31.700 -0.084 0.000 0.786 47 N N -0.945 117.726 118.700 -0.049 0.000 2.322 47 N HA 0.164 4.991 4.740 0.144 0.000 0.194 47 N C 0.994 176.485 175.510 -0.031 0.000 1.126 47 N CA 0.924 53.950 53.050 -0.041 0.000 0.845 47 N CB 0.231 38.700 38.487 -0.030 0.000 0.976 47 N HN 0.111 nan 8.380 nan 0.000 0.475 48 G N 0.753 109.540 108.800 -0.021 0.000 2.710 48 G HA2 -0.153 3.893 3.960 0.144 0.000 0.668 48 G HA3 -0.153 3.893 3.960 0.144 0.000 0.668 48 G C -0.835 174.103 174.900 0.064 0.000 1.320 48 G CA -0.286 44.807 45.100 -0.013 0.000 0.860 48 G HN 0.502 nan 8.290 nan 0.000 0.538 49 H N -1.389 117.632 119.070 -0.082 0.000 2.984 49 H HA 0.867 5.502 4.556 0.132 0.000 0.277 49 H C 0.216 175.473 175.328 -0.119 0.000 1.502 49 H CA -0.169 55.815 56.048 -0.107 0.000 1.195 49 H CB 1.377 31.062 29.762 -0.129 0.000 1.866 49 H HN 2.105 nan 8.280 nan 0.000 0.594 50 G N -0.764 107.853 108.800 -0.304 0.000 2.682 50 G HA2 0.511 4.557 3.960 0.144 0.000 0.290 50 G HA3 0.511 4.557 3.960 0.144 0.000 0.290 50 G C -1.911 172.523 174.900 -0.777 0.000 1.425 50 G CA -0.663 44.169 45.100 -0.446 0.000 0.807 50 G HN 0.758 nan 8.290 nan 0.000 0.482 51 H N -0.116 118.822 119.070 -0.221 0.000 3.012 51 H HA 0.327 4.971 4.556 0.147 0.000 0.367 51 H C -0.829 174.281 175.328 -0.363 0.000 1.211 51 H CA -0.835 54.975 56.048 -0.397 0.000 1.139 51 H CB 2.098 31.319 29.762 -0.902 0.000 1.838 51 H HN 0.350 nan 8.280 nan 0.000 0.550 52 N N 2.281 120.874 118.700 -0.178 0.000 2.555 52 N HA 0.081 4.908 4.740 0.144 0.000 0.244 52 N C -0.624 174.712 175.510 -0.290 0.000 1.114 52 N CA -0.032 52.904 53.050 -0.189 0.000 0.963 52 N CB -0.018 38.398 38.487 -0.117 0.000 1.276 52 N HN 0.330 nan 8.380 nan 0.000 0.510 53 Y N 1.069 121.084 120.300 -0.475 0.000 2.425 53 Y HA 0.084 4.704 4.550 0.118 0.000 0.331 53 Y C 1.154 176.819 175.900 -0.391 0.000 1.157 53 Y CA 0.259 58.022 58.100 -0.562 0.000 1.372 53 Y CB 0.936 38.686 38.460 -1.182 0.000 1.253 53 Y HN 0.042 nan 8.280 nan 0.000 0.536 54 K N 2.613 123.015 120.400 0.004 0.000 2.221 54 K HA 0.673 5.079 4.320 0.144 0.000 0.258 54 K C -1.406 175.333 176.600 0.232 0.000 0.944 54 K CA -0.874 55.450 56.287 0.062 0.000 0.823 54 K CB 2.069 34.517 32.500 -0.086 0.000 1.113 54 K HN 0.312 nan 8.250 nan 0.000 0.431 55 V N 2.725 122.778 119.914 0.231 0.000 2.531 55 V HA 0.319 4.526 4.120 0.144 0.000 0.301 55 V C -0.562 175.663 176.094 0.219 0.000 1.034 55 V CA -1.012 61.448 62.300 0.266 0.000 0.865 55 V CB 1.866 33.864 31.823 0.291 0.000 0.995 55 V HN 0.447 nan 8.190 nan 0.000 0.424 56 V N 5.257 125.310 119.914 0.231 0.000 2.384 56 V HA 0.469 4.676 4.120 0.144 0.000 0.287 56 V C -0.163 176.026 176.094 0.159 0.000 1.020 56 V CA -0.593 61.818 62.300 0.186 0.000 0.850 56 V CB 1.800 33.750 31.823 0.211 0.000 0.987 56 V HN 0.616 nan 8.190 nan 0.000 0.436 57 V N 4.248 124.239 119.914 0.129 0.000 2.398 57 V HA 0.492 4.698 4.120 0.144 0.000 0.286 57 V C 0.279 176.431 176.094 0.097 0.000 1.026 57 V CA -0.159 62.203 62.300 0.104 0.000 0.868 57 V CB 1.985 33.852 31.823 0.074 0.000 0.982 57 V HN 0.951 nan 8.190 nan 0.000 0.443 58 T N 4.757 119.375 114.554 0.106 0.000 2.792 58 T HA 0.603 5.039 4.350 0.144 0.000 0.280 58 T C -0.247 174.509 174.700 0.094 0.000 0.990 58 T CA -0.430 61.747 62.100 0.128 0.000 0.960 58 T CB 1.562 70.559 68.868 0.215 0.000 0.939 58 T HN 0.652 nan 8.240 nan 0.000 0.439 59 V N 1.219 121.172 119.914 0.066 0.000 2.994 59 V HA 0.829 5.036 4.120 0.144 0.000 0.318 59 V C -0.509 175.638 176.094 0.089 0.000 1.085 59 V CA -1.009 61.310 62.300 0.032 0.000 0.998 59 V CB 1.559 33.397 31.823 0.025 0.000 1.063 59 V HN 1.117 nan 8.190 nan 0.000 0.447 60 H N -0.016 119.061 119.070 0.012 0.000 2.985 60 H HA 0.977 5.620 4.556 0.146 0.000 0.360 60 H C -0.221 175.084 175.328 -0.038 0.000 1.221 60 H CA -0.677 55.339 56.048 -0.054 0.000 1.121 60 H CB 2.289 31.947 29.762 -0.174 0.000 1.854 60 H HN 1.371 nan 8.280 nan 0.000 0.551 61 G N 0.325 109.132 108.800 0.011 0.000 2.345 61 G HA2 0.059 4.105 3.960 0.144 0.000 0.285 61 G HA3 0.059 4.105 3.960 0.144 0.000 0.285 61 G C -1.652 173.210 174.900 -0.062 0.000 1.297 61 G CA -0.943 44.118 45.100 -0.066 0.000 0.875 61 G HN 0.815 nan 8.290 nan 0.000 0.506 62 E N -0.424 119.746 120.200 -0.050 0.000 2.354 62 E HA 0.444 4.881 4.350 0.144 0.000 0.269 62 E C 0.195 176.783 176.600 -0.021 0.000 1.036 62 E CA -0.541 55.835 56.400 -0.040 0.000 0.876 62 E CB 0.630 30.308 29.700 -0.036 0.000 1.009 62 E HN 0.341 nan 8.360 nan 0.000 0.416 63 I N 3.928 124.486 120.570 -0.019 0.000 2.517 63 I HA -0.038 4.218 4.170 0.144 0.000 0.285 63 I C 0.562 176.674 176.117 -0.008 0.000 1.106 63 I CA 0.010 61.304 61.300 -0.009 0.000 1.402 63 I CB 0.392 38.386 38.000 -0.009 0.000 1.399 63 I HN 0.489 nan 8.210 nan 0.000 0.535 64 D N 10.161 130.560 120.400 -0.003 0.000 2.401 64 D HA 0.047 4.773 4.640 0.144 0.000 0.254 64 D C -1.356 174.943 176.300 -0.003 0.000 1.192 64 D CA -1.507 52.492 54.000 -0.002 0.000 0.885 64 D CB 1.499 42.299 40.800 0.001 0.000 1.147 64 D HN 0.300 nan 8.370 nan 0.000 0.478 65 P HA -0.099 nan 4.420 nan 0.000 0.222 65 P C 0.735 178.034 177.300 -0.003 0.000 1.147 65 P CA 0.714 63.811 63.100 -0.004 0.000 0.790 65 P CB 0.316 32.013 31.700 -0.005 0.000 0.780 66 A N -0.058 122.761 122.820 -0.002 0.000 1.943 66 A HA -0.017 4.390 4.320 0.144 0.000 0.213 66 A C 2.176 179.760 177.584 -0.001 0.000 1.181 66 A CA 1.876 53.912 52.037 -0.001 0.000 0.653 66 A CB -1.280 17.720 19.000 -0.001 0.000 0.833 66 A HN 0.344 nan 8.150 nan 0.000 0.451 67 T N -5.412 109.142 114.554 0.000 0.000 3.015 67 T HA 0.396 4.832 4.350 0.144 0.000 0.250 67 T C 1.454 176.155 174.700 0.002 0.000 1.057 67 T CA 1.227 63.327 62.100 0.001 0.000 1.066 67 T CB 0.206 69.076 68.868 0.002 0.000 0.959 67 T HN 1.658 nan 8.240 nan 0.000 0.488 68 G N 1.488 110.288 108.800 0.001 0.000 2.162 68 G HA2 -0.220 3.826 3.960 0.144 0.000 0.260 68 G HA3 -0.220 3.826 3.960 0.144 0.000 0.260 68 G C -0.063 174.839 174.900 0.004 0.000 0.976 68 G CA 0.512 45.613 45.100 0.002 0.000 0.655 68 G HN 0.610 nan 8.290 nan 0.000 0.533 69 M N -0.701 118.902 119.600 0.005 0.000 2.602 69 M HA 0.504 5.070 4.480 0.144 0.000 0.312 69 M C 1.399 177.706 176.300 0.011 0.000 1.181 69 M CA -0.893 54.412 55.300 0.010 0.000 0.910 69 M CB 2.241 34.848 32.600 0.011 0.000 1.723 69 M HN -0.133 nan 8.290 nan 0.000 0.459 70 V N 0.964 120.888 119.914 0.016 0.000 2.535 70 V HA 0.164 4.370 4.120 0.144 0.000 0.246 70 V C 0.414 176.527 176.094 0.032 0.000 1.045 70 V CA 1.080 63.392 62.300 0.021 0.000 1.058 70 V CB 0.220 32.060 31.823 0.027 0.000 0.689 70 V HN 0.841 nan 8.190 nan 0.000 0.461 71 M N -0.073 119.548 119.600 0.035 0.000 2.389 71 M HA 0.342 4.908 4.480 0.144 0.000 0.291 71 M C -1.568 174.753 176.300 0.036 0.000 1.128 71 M CA -0.532 54.796 55.300 0.046 0.000 0.942 71 M CB 1.622 34.263 32.600 0.068 0.000 1.783 71 M HN 0.107 nan 8.290 nan 0.000 0.501 72 N N 3.852 122.568 118.700 0.027 0.000 2.447 72 N HA 0.119 4.945 4.740 0.144 0.000 0.263 72 N C 0.625 176.139 175.510 0.007 0.000 1.226 72 N CA 0.243 53.298 53.050 0.009 0.000 0.906 72 N CB 0.561 39.044 38.487 -0.007 0.000 1.060 72 N HN 0.806 nan 8.380 nan 0.000 0.468 73 L N 2.541 123.768 121.223 0.006 0.000 2.362 73 L HA -0.132 4.294 4.340 0.144 0.000 0.219 73 L C 2.027 178.887 176.870 -0.016 0.000 1.134 73 L CA 0.911 55.755 54.840 0.007 0.000 0.807 73 L CB -0.591 41.476 42.059 0.013 0.000 0.927 73 L HN 0.609 nan 8.230 nan 0.000 0.447 74 A N 0.186 122.987 122.820 -0.032 0.000 1.933 74 A HA -0.210 4.196 4.320 0.144 0.000 0.218 74 A C 1.901 179.415 177.584 -0.117 0.000 1.175 74 A CA 1.799 53.800 52.037 -0.060 0.000 0.628 74 A CB -0.333 18.634 19.000 -0.055 0.000 0.814 74 A HN 0.314 nan 8.150 nan 0.000 0.444 75 D N -0.474 119.844 120.400 -0.135 0.000 2.097 75 D HA -0.114 4.613 4.640 0.144 0.000 0.197 75 D C 1.826 177.935 176.300 -0.318 0.000 0.984 75 D CA 1.229 55.049 54.000 -0.299 0.000 0.826 75 D CB -0.430 40.262 40.800 -0.180 0.000 0.973 75 D HN 0.337 nan 8.370 nan 0.000 0.460 76 L N 0.953 122.148 121.223 -0.046 0.000 2.141 76 L HA -0.118 4.308 4.340 0.144 0.000 0.209 76 L C 2.211 179.104 176.870 0.039 0.000 1.094 76 L CA 1.534 56.430 54.840 0.094 0.000 0.763 76 L CB -0.453 41.664 42.059 0.097 0.000 0.908 76 L HN -0.144 nan 8.230 nan 0.000 0.437 77 K N -0.689 119.700 120.400 -0.019 0.000 2.103 77 K HA -0.104 4.303 4.320 0.144 0.000 0.204 77 K C 2.319 178.900 176.600 -0.032 0.000 1.052 77 K CA 1.503 57.785 56.287 -0.009 0.000 0.945 77 K CB -0.310 32.181 32.500 -0.014 0.000 0.722 77 K HN 0.492 nan 8.250 nan 0.000 0.443 78 K N -0.634 119.697 120.400 -0.115 0.000 2.057 78 K HA 0.011 4.417 4.320 0.144 0.000 0.206 78 K C 2.281 178.838 176.600 -0.073 0.000 1.050 78 K CA 1.660 57.864 56.287 -0.138 0.000 0.935 78 K CB -0.860 31.499 32.500 -0.234 0.000 0.715 78 K HN 0.656 nan 8.250 nan 0.000 0.439 79 Y N 0.650 120.934 120.300 -0.027 0.000 2.224 79 Y HA -0.009 4.627 4.550 0.143 0.000 0.289 79 Y C 2.301 178.175 175.900 -0.044 0.000 1.146 79 Y CA 1.104 59.178 58.100 -0.042 0.000 1.182 79 Y CB -0.624 37.805 38.460 -0.052 0.000 0.983 79 Y HN 0.070 nan 8.280 nan 0.000 0.524 80 M N -0.794 118.885 119.600 0.131 0.000 2.254 80 M HA -0.147 4.419 4.480 0.144 0.000 0.265 80 M C 2.087 178.412 176.300 0.043 0.000 1.066 80 M CA 1.536 56.879 55.300 0.072 0.000 1.123 80 M CB -0.171 32.473 32.600 0.074 0.000 1.388 80 M HN 0.102 nan 8.290 nan 0.000 0.425 81 E N 1.355 121.575 120.200 0.033 0.000 2.077 81 E HA -0.193 4.243 4.350 0.144 0.000 0.193 81 E C 1.989 178.595 176.600 0.011 0.000 0.989 81 E CA 2.326 58.738 56.400 0.019 0.000 0.800 81 E CB -0.036 29.668 29.700 0.007 0.000 0.746 81 E HN 0.508 nan 8.360 nan 0.000 0.452 82 E N -0.077 120.134 120.200 0.018 0.000 2.158 82 E HA 0.162 4.598 4.350 0.144 0.000 0.191 82 E C 1.942 178.536 176.600 -0.011 0.000 0.982 82 E CA 1.147 57.554 56.400 0.011 0.000 0.823 82 E CB -0.662 29.056 29.700 0.030 0.000 0.766 82 E HN 0.418 nan 8.360 nan 0.000 0.468 83 A N -0.892 121.918 122.820 -0.017 0.000 2.147 83 A HA 0.461 4.867 4.320 0.144 0.000 0.211 83 A C 2.097 179.634 177.584 -0.079 0.000 1.160 83 A CA 1.046 53.040 52.037 -0.072 0.000 0.781 83 A CB 0.092 19.039 19.000 -0.089 0.000 0.842 83 A HN 0.435 nan 8.150 nan 0.000 0.475 84 I N -2.493 118.042 120.570 -0.058 0.000 3.669 84 I HA 0.046 4.302 4.170 0.144 0.000 0.255 84 I C 2.068 178.079 176.117 -0.177 0.000 1.144 84 I CA 0.076 61.306 61.300 -0.117 0.000 1.447 84 I CB -0.226 37.741 38.000 -0.055 0.000 1.622 84 I HN 0.029 nan 8.210 nan 0.000 0.435 85 M N 0.899 120.455 119.600 -0.073 0.000 2.067 85 M HA -0.168 4.398 4.480 0.144 0.000 0.260 85 M C 2.269 178.550 176.300 -0.032 0.000 1.069 85 M CA 1.966 57.244 55.300 -0.036 0.000 1.117 85 M CB -1.284 31.337 32.600 0.034 0.000 1.334 85 M HN 0.253 nan 8.290 nan 0.000 0.407 86 Q N -0.164 119.626 119.800 -0.016 0.000 2.030 86 Q HA -0.157 4.269 4.340 0.144 0.000 0.204 86 Q C -0.466 175.531 176.000 -0.006 0.000 0.986 86 Q CA 1.871 57.672 55.803 -0.002 0.000 0.843 86 Q CB -1.152 27.587 28.738 0.003 0.000 0.904 86 Q HN 0.424 nan 8.270 nan 0.000 0.420 87 P HA -0.074 nan 4.420 nan 0.000 0.224 87 P C 0.914 178.186 177.300 -0.045 0.000 1.157 87 P CA 1.181 64.287 63.100 0.010 0.000 0.799 87 P CB 0.192 31.944 31.700 0.088 0.000 0.809 88 L N -1.289 119.835 121.223 -0.166 0.000 2.537 88 L HA 0.245 4.671 4.340 0.144 0.000 0.224 88 L C 0.868 177.638 176.870 -0.167 0.000 1.065 88 L CA -0.094 54.556 54.840 -0.316 0.000 0.860 88 L CB -0.363 41.178 42.059 -0.862 0.000 1.086 88 L HN -0.106 nan 8.230 nan 0.000 0.482 89 D N -0.241 120.121 120.400 -0.063 0.000 2.351 89 D HA 0.096 4.822 4.640 0.144 0.000 0.251 89 D C -0.024 176.418 176.300 0.237 0.000 1.137 89 D CA 0.029 54.126 54.000 0.161 0.000 0.879 89 D CB 0.258 41.192 40.800 0.223 0.000 1.181 89 D HN 0.146 nan 8.370 nan 0.000 0.448 90 H N 1.239 120.390 119.070 0.135 0.000 2.826 90 H HA -0.143 4.501 4.556 0.147 0.000 0.306 90 H C -0.601 174.764 175.328 0.061 0.000 1.235 90 H CA 0.940 57.041 56.048 0.088 0.000 1.150 90 H CB -0.678 29.122 29.762 0.063 0.000 1.409 90 H HN 0.236 nan 8.280 nan 0.000 0.420 91 K N 0.553 121.018 120.400 0.108 0.000 2.400 91 K HA 0.397 4.803 4.320 0.144 0.000 0.246 91 K C 0.073 176.699 176.600 0.044 0.000 0.995 91 K CA -1.068 55.260 56.287 0.069 0.000 0.840 91 K CB 1.597 34.121 32.500 0.040 0.000 1.293 91 K HN 0.136 nan 8.250 nan 0.000 0.445 92 N N 2.535 121.253 118.700 0.030 0.000 2.439 92 N HA 0.147 4.973 4.740 0.144 0.000 0.249 92 N C 0.925 176.438 175.510 0.005 0.000 1.003 92 N CA -0.052 53.007 53.050 0.015 0.000 0.942 92 N CB 0.606 39.101 38.487 0.014 0.000 1.115 92 N HN 0.508 nan 8.380 nan 0.000 0.505 93 L N 2.074 123.278 121.223 -0.031 0.000 2.046 93 L HA -0.153 4.273 4.340 0.144 0.000 0.208 93 L C 1.260 178.133 176.870 0.005 0.000 1.077 93 L CA 1.171 55.952 54.840 -0.098 0.000 0.747 93 L CB -0.138 41.706 42.059 -0.359 0.000 0.896 93 L HN 0.518 nan 8.230 nan 0.000 0.432 94 D N -0.496 119.910 120.400 0.011 0.000 2.277 94 D HA -0.090 4.637 4.640 0.144 0.000 0.208 94 D C 2.110 178.455 176.300 0.074 0.000 0.962 94 D CA 1.172 55.215 54.000 0.071 0.000 0.865 94 D CB 0.203 41.031 40.800 0.047 0.000 0.939 94 D HN 0.466 nan 8.370 nan 0.000 0.510 95 M N -0.197 119.432 119.600 0.048 0.000 2.491 95 M HA 0.059 4.625 4.480 0.144 0.000 0.259 95 M C 0.740 177.067 176.300 0.045 0.000 1.163 95 M CA 0.419 55.743 55.300 0.041 0.000 1.109 95 M CB 0.736 33.350 32.600 0.023 0.000 1.353 95 M HN -0.248 nan 8.290 nan 0.000 0.500 96 D N 0.208 120.638 120.400 0.049 0.000 2.423 96 D HA 0.139 4.865 4.640 0.144 0.000 0.212 96 D C 0.188 176.523 176.300 0.059 0.000 1.060 96 D CA 0.618 54.645 54.000 0.046 0.000 0.872 96 D CB 1.252 42.075 40.800 0.039 0.000 1.012 96 D HN 0.083 nan 8.370 nan 0.000 0.503 97 V N 2.899 122.865 119.914 0.086 0.000 2.311 97 V HA 0.159 4.365 4.120 0.144 0.000 0.275 97 V C -1.590 174.576 176.094 0.119 0.000 1.022 97 V CA -1.270 61.093 62.300 0.105 0.000 0.830 97 V CB 1.773 33.678 31.823 0.137 0.000 1.012 97 V HN -0.174 nan 8.190 nan 0.000 0.452 98 P HA -0.204 nan 4.420 nan 0.000 0.216 98 P C 1.512 178.840 177.300 0.047 0.000 1.150 98 P CA 1.292 64.433 63.100 0.068 0.000 0.843 98 P CB 0.095 31.836 31.700 0.067 0.000 0.787 99 Y N -0.719 119.509 120.300 -0.119 0.000 2.193 99 Y HA -0.203 4.418 4.550 0.118 0.000 0.285 99 Y C 1.441 177.097 175.900 -0.407 0.000 1.166 99 Y CA 1.525 59.458 58.100 -0.278 0.000 1.181 99 Y CB -0.693 37.527 38.460 -0.400 0.000 0.976 99 Y HN -0.151 nan 8.280 nan 0.000 0.520 100 F N -0.581 119.368 119.950 -0.001 0.000 2.692 100 F HA 0.262 4.852 4.527 0.105 0.000 0.303 100 F C 2.038 177.802 175.800 -0.060 0.000 1.114 100 F CA 0.282 58.244 58.000 -0.063 0.000 1.361 100 F CB -0.696 38.290 39.000 -0.023 0.000 1.063 100 F HN 0.124 nan 8.300 nan 0.000 0.550 101 A N 0.523 123.367 122.820 0.040 0.000 1.933 101 A HA -0.190 4.217 4.320 0.144 0.000 0.218 101 A C 1.467 179.046 177.584 -0.008 0.000 1.175 101 A CA 2.132 54.184 52.037 0.025 0.000 0.628 101 A CB -0.492 18.512 19.000 0.006 0.000 0.814 101 A HN 0.385 nan 8.150 nan 0.000 0.444 102 D N -1.993 118.372 120.400 -0.059 0.000 2.599 102 D HA 0.350 5.076 4.640 0.144 0.000 0.249 102 D C -0.436 175.824 176.300 -0.067 0.000 1.313 102 D CA -0.225 53.745 54.000 -0.049 0.000 0.815 102 D CB -0.165 40.618 40.800 -0.028 0.000 1.077 102 D HN 0.070 nan 8.370 nan 0.000 0.492 103 V N 0.667 120.535 119.914 -0.077 0.000 2.638 103 V HA 0.318 4.524 4.120 0.144 0.000 0.306 103 V C 0.149 176.342 176.094 0.164 0.000 1.052 103 V CA -1.140 61.140 62.300 -0.034 0.000 0.885 103 V CB 2.380 34.031 31.823 -0.287 0.000 0.999 103 V HN -0.018 nan 8.190 nan 0.000 0.424 104 V N 3.818 123.814 119.914 0.137 0.000 2.529 104 V HA 0.088 4.294 4.120 0.144 0.000 0.292 104 V C 1.178 177.381 176.094 0.182 0.000 1.028 104 V CA 0.313 62.681 62.300 0.113 0.000 1.074 104 V CB 1.373 33.253 31.823 0.095 0.000 0.958 104 V HN 1.080 nan 8.190 nan 0.000 0.481 105 S N 2.172 117.916 115.700 0.074 0.000 3.122 105 S HA 0.094 4.650 4.470 0.144 0.000 0.249 105 S C 0.654 175.298 174.600 0.074 0.000 1.334 105 S CA -0.300 57.848 58.200 -0.087 0.000 1.251 105 S CB -1.006 61.994 63.200 -0.334 0.000 1.034 105 S HN 0.951 nan 8.310 nan 0.000 0.478 106 T N -1.326 113.300 114.554 0.119 0.000 2.802 106 T HA 0.153 4.589 4.350 0.144 0.000 0.305 106 T C 1.410 176.189 174.700 0.131 0.000 1.053 106 T CA -0.093 62.098 62.100 0.152 0.000 1.058 106 T CB 0.268 69.229 68.868 0.156 0.000 0.988 106 T HN 0.273 nan 8.240 nan 0.000 0.539 107 T N 1.143 115.778 114.554 0.135 0.000 2.788 107 T HA -0.103 4.333 4.350 0.144 0.000 0.268 107 T C 1.820 176.578 174.700 0.098 0.000 1.044 107 T CA 1.711 63.882 62.100 0.119 0.000 1.139 107 T CB -0.444 68.484 68.868 0.101 0.000 0.867 107 T HN 0.754 nan 8.240 nan 0.000 0.454 108 E N 1.504 121.754 120.200 0.084 0.000 2.086 108 E HA -0.146 4.290 4.350 0.144 0.000 0.200 108 E C 2.253 178.878 176.600 0.042 0.000 1.012 108 E CA 1.243 57.672 56.400 0.047 0.000 0.812 108 E CB -0.231 29.494 29.700 0.043 0.000 0.743 108 E HN 0.332 nan 8.360 nan 0.000 0.453 109 N N -0.292 118.484 118.700 0.126 0.000 2.331 109 N HA -0.068 4.759 4.740 0.144 0.000 0.180 109 N C 1.705 177.423 175.510 0.345 0.000 1.019 109 N CA 0.586 53.773 53.050 0.229 0.000 0.881 109 N CB -0.056 38.638 38.487 0.345 0.000 0.972 109 N HN 0.022 nan 8.380 nan 0.000 0.435 110 V N 1.416 121.491 119.914 0.269 0.000 2.343 110 V HA -0.169 4.038 4.120 0.144 0.000 0.247 110 V C 2.382 178.611 176.094 0.226 0.000 1.051 110 V CA 1.761 64.214 62.300 0.254 0.000 1.036 110 V CB -0.880 30.949 31.823 0.010 0.000 0.654 110 V HN 0.266 nan 8.190 nan 0.000 0.451 111 A N -0.249 122.656 122.820 0.142 0.000 1.902 111 A HA -0.143 4.263 4.320 0.144 0.000 0.217 111 A C 2.381 180.016 177.584 0.084 0.000 1.181 111 A CA 1.983 54.101 52.037 0.135 0.000 0.623 111 A CB -0.623 18.442 19.000 0.107 0.000 0.818 111 A HN 0.337 nan 8.150 nan 0.000 0.443 112 V N -1.290 118.550 119.914 -0.123 0.000 2.343 112 V HA -0.281 3.925 4.120 0.144 0.000 0.247 112 V C 2.360 178.450 176.094 -0.006 0.000 1.051 112 V CA 2.072 64.192 62.300 -0.301 0.000 1.036 112 V CB -1.075 30.481 31.823 -0.444 0.000 0.654 112 V HN 0.736 nan 8.190 nan 0.000 0.451 113 Y N 0.631 120.872 120.300 -0.098 0.000 2.128 113 Y HA -0.249 4.384 4.550 0.139 0.000 0.284 113 Y C 2.254 178.069 175.900 -0.142 0.000 1.154 113 Y CA 1.871 59.792 58.100 -0.297 0.000 1.149 113 Y CB -0.235 38.007 38.460 -0.362 0.000 0.976 113 Y HN 0.177 nan 8.280 nan 0.000 0.505 114 I N -0.661 119.921 120.570 0.020 0.000 2.179 114 I HA -0.339 3.917 4.170 0.144 0.000 0.242 114 I C 2.517 178.622 176.117 -0.020 0.000 1.088 114 I CA 1.494 62.773 61.300 -0.036 0.000 1.357 114 I CB -0.739 37.336 38.000 0.126 0.000 1.051 114 I HN 0.530 nan 8.210 nan 0.000 0.409 115 W N 2.655 123.928 121.300 -0.045 0.000 2.317 115 W HA -0.287 4.461 4.660 0.146 0.000 0.318 115 W C 2.024 178.496 176.519 -0.079 0.000 1.227 115 W CA 2.124 59.475 57.345 0.010 0.000 1.269 115 W CB -0.483 29.119 29.460 0.237 0.000 1.155 115 W HN 0.234 nan 8.180 nan 0.000 0.484 116 D N -0.008 120.478 120.400 0.143 0.000 2.117 116 D HA -0.186 4.540 4.640 0.144 0.000 0.197 116 D C 1.715 177.882 176.300 -0.222 0.000 0.987 116 D CA 1.416 55.410 54.000 -0.009 0.000 0.829 116 D CB -0.801 39.960 40.800 -0.064 0.000 0.961 116 D HN 0.130 nan 8.370 nan 0.000 0.460 117 N N 0.174 118.651 118.700 -0.371 0.000 2.120 117 N HA -0.059 4.767 4.740 0.144 0.000 0.188 117 N C 1.936 177.282 175.510 -0.274 0.000 1.024 117 N CA 0.437 53.261 53.050 -0.376 0.000 0.852 117 N CB -0.308 37.874 38.487 -0.509 0.000 1.003 117 N HN 0.208 nan 8.380 nan 0.000 0.424 118 L N 0.511 121.565 121.223 -0.282 0.000 2.109 118 L HA -0.076 4.350 4.340 0.144 0.000 0.207 118 L C 2.110 178.757 176.870 -0.371 0.000 1.086 118 L CA 0.831 55.490 54.840 -0.301 0.000 0.760 118 L CB -0.251 41.620 42.059 -0.315 0.000 0.910 118 L HN 0.159 nan 8.230 nan 0.000 0.437 119 Q N 0.179 119.734 119.800 -0.409 0.000 2.364 119 Q HA -0.164 4.262 4.340 0.144 0.000 0.207 119 Q C 1.952 177.800 176.000 -0.254 0.000 0.970 119 Q CA 1.019 56.591 55.803 -0.384 0.000 0.888 119 Q CB 0.043 28.572 28.738 -0.348 0.000 0.951 119 Q HN 0.503 nan 8.270 nan 0.000 0.469 120 K N 0.027 120.296 120.400 -0.220 0.000 2.296 120 K HA -0.055 4.351 4.320 0.144 0.000 0.200 120 K C 1.992 178.491 176.600 -0.168 0.000 1.048 120 K CA 1.077 57.268 56.287 -0.160 0.000 0.966 120 K CB 0.385 32.803 32.500 -0.136 0.000 0.754 120 K HN 0.127 nan 8.250 nan 0.000 0.466 121 V N -2.268 117.501 119.914 -0.242 0.000 3.307 121 V HA 0.191 4.397 4.120 0.144 0.000 0.244 121 V C 0.857 176.610 176.094 -0.568 0.000 1.196 121 V CA -0.281 61.855 62.300 -0.273 0.000 1.132 121 V CB -0.265 31.462 31.823 -0.161 0.000 0.875 121 V HN -0.031 nan 8.190 nan 0.000 0.468 122 L N 1.843 122.683 121.223 -0.638 0.000 2.464 122 L HA 0.362 4.788 4.340 0.144 0.000 0.264 122 L C -1.999 174.656 176.870 -0.359 0.000 1.199 122 L CA -1.433 53.005 54.840 -0.669 0.000 0.818 122 L CB 0.007 41.765 42.059 -0.502 0.000 1.102 122 L HN 0.148 nan 8.230 nan 0.000 0.473 123 P HA 0.101 nan 4.420 nan 0.000 0.274 123 P C -0.923 176.310 177.300 -0.110 0.000 1.231 123 P CA -0.506 62.519 63.100 -0.125 0.000 0.790 123 P CB 0.508 32.173 31.700 -0.058 0.000 0.951 124 V N 1.532 121.403 119.914 -0.071 0.000 2.557 124 V HA 0.263 4.469 4.120 0.144 0.000 0.301 124 V C 1.716 177.798 176.094 -0.020 0.000 1.026 124 V CA 1.433 63.702 62.300 -0.051 0.000 1.137 124 V CB -0.707 31.101 31.823 -0.025 0.000 0.917 124 V HN 1.053 nan 8.190 nan 0.000 0.484 125 G N 3.195 111.989 108.800 -0.010 0.000 2.175 125 G HA2 -0.236 3.811 3.960 0.144 0.000 0.244 125 G HA3 -0.236 3.811 3.960 0.144 0.000 0.244 125 G C 0.464 175.442 174.900 0.129 0.000 0.982 125 G CA 0.229 45.370 45.100 0.068 0.000 0.641 125 G HN 0.682 nan 8.290 nan 0.000 0.527 126 V N 0.196 120.128 119.914 0.029 0.000 2.725 126 V HA 0.312 4.519 4.120 0.144 0.000 0.247 126 V C 1.457 177.503 176.094 -0.080 0.000 1.058 126 V CA 1.095 63.429 62.300 0.058 0.000 1.080 126 V CB 0.040 31.858 31.823 -0.009 0.000 0.713 126 V HN 0.411 nan 8.190 nan 0.000 0.465 127 L N -0.422 120.666 121.223 -0.224 0.000 2.410 127 L HA 0.109 4.535 4.340 0.144 0.000 0.273 127 L C 0.555 177.251 176.870 -0.290 0.000 1.144 127 L CA 0.594 55.215 54.840 -0.366 0.000 0.863 127 L CB 0.454 42.064 42.059 -0.749 0.000 1.140 127 L HN 0.307 nan 8.230 nan 0.000 0.463 128 Y N 5.033 125.124 120.300 -0.347 0.000 2.539 128 Y HA 0.360 5.000 4.550 0.150 0.000 0.284 128 Y C 0.435 176.399 175.900 0.107 0.000 1.134 128 Y CA 0.265 58.203 58.100 -0.270 0.000 1.251 128 Y CB 0.441 38.638 38.460 -0.439 0.000 1.260 128 Y HN 0.608 nan 8.280 nan 0.000 0.528 129 K N 0.545 120.988 120.400 0.072 0.000 2.557 129 K HA 0.524 4.930 4.320 0.144 0.000 0.261 129 K C -2.332 174.385 176.600 0.195 0.000 0.932 129 K CA -0.647 55.683 56.287 0.071 0.000 0.829 129 K CB 2.152 34.594 32.500 -0.096 0.000 1.358 129 K HN -0.193 nan 8.250 nan 0.000 0.430 130 V N 3.808 123.882 119.914 0.266 0.000 2.444 130 V HA 0.418 4.624 4.120 0.144 0.000 0.294 130 V C -0.657 175.546 176.094 0.180 0.000 1.022 130 V CA -0.739 61.714 62.300 0.256 0.000 0.850 130 V CB 1.648 33.698 31.823 0.379 0.000 0.992 130 V HN 0.664 nan 8.190 nan 0.000 0.426 131 K N 4.046 124.535 120.400 0.149 0.000 2.323 131 K HA 0.771 5.177 4.320 0.144 0.000 0.259 131 K C -1.680 174.995 176.600 0.126 0.000 0.947 131 K CA -0.477 55.864 56.287 0.089 0.000 0.819 131 K CB 2.039 34.577 32.500 0.062 0.000 1.109 131 K HN 0.474 nan 8.250 nan 0.000 0.429 132 V N 5.146 125.104 119.914 0.073 0.000 2.444 132 V HA 0.306 4.513 4.120 0.144 0.000 0.294 132 V C -1.247 174.890 176.094 0.072 0.000 1.022 132 V CA -0.864 61.528 62.300 0.154 0.000 0.850 132 V CB 0.987 32.919 31.823 0.181 0.000 0.992 132 V HN 0.639 nan 8.190 nan 0.000 0.426 133 Y N 2.498 122.833 120.300 0.059 0.000 2.404 133 Y HA 0.272 4.911 4.550 0.148 0.000 0.344 133 Y C 1.324 177.171 175.900 -0.088 0.000 0.970 133 Y CA -0.357 57.737 58.100 -0.010 0.000 1.180 133 Y CB 1.105 39.550 38.460 -0.026 0.000 1.138 133 Y HN 0.757 nan 8.280 nan 0.000 0.510 134 E N 1.705 121.875 120.200 -0.050 0.000 2.072 134 E HA -0.087 4.349 4.350 0.144 0.000 0.190 134 E C 0.432 176.743 176.600 -0.480 0.000 0.982 134 E CA 1.300 57.435 56.400 -0.442 0.000 0.803 134 E CB 0.446 29.888 29.700 -0.430 0.000 0.755 134 E HN 0.744 nan 8.360 nan 0.000 0.453 135 T N -3.076 111.369 114.554 -0.182 0.000 2.716 135 T HA 0.164 4.600 4.350 0.144 0.000 0.286 135 T C 0.271 175.001 174.700 0.050 0.000 1.052 135 T CA -0.562 61.494 62.100 -0.075 0.000 1.024 135 T CB 1.011 69.855 68.868 -0.039 0.000 1.349 135 T HN -0.231 nan 8.240 nan 0.000 0.525 136 D N 0.570 120.992 120.400 0.038 0.000 2.221 136 D HA -0.056 4.670 4.640 0.144 0.000 0.204 136 D C 1.188 177.571 176.300 0.138 0.000 0.982 136 D CA 1.149 55.196 54.000 0.078 0.000 0.857 136 D CB -0.080 40.732 40.800 0.019 0.000 0.934 136 D HN 0.471 nan 8.370 nan 0.000 0.475 137 N N 0.215 118.962 118.700 0.078 0.000 2.205 137 N HA 0.018 4.844 4.740 0.144 0.000 0.201 137 N C -0.564 174.963 175.510 0.029 0.000 1.128 137 N CA -0.004 53.079 53.050 0.056 0.000 0.867 137 N CB 0.561 39.067 38.487 0.031 0.000 0.996 137 N HN 0.040 nan 8.380 nan 0.000 0.503 138 N N 0.924 119.633 118.700 0.016 0.000 2.491 138 N HA 0.432 5.259 4.740 0.144 0.000 0.274 138 N C -0.848 174.624 175.510 -0.062 0.000 1.023 138 N CA -0.163 52.873 53.050 -0.023 0.000 0.902 138 N CB 1.882 40.348 38.487 -0.035 0.000 1.267 138 N HN -0.003 nan 8.380 nan 0.000 0.503 139 I N 0.966 121.469 120.570 -0.110 0.000 2.647 139 I HA 0.511 4.767 4.170 0.144 0.000 0.295 139 I C -0.553 175.484 176.117 -0.134 0.000 1.078 139 I CA -1.130 60.032 61.300 -0.230 0.000 1.048 139 I CB 2.418 40.176 38.000 -0.403 0.000 1.239 139 I HN -0.056 nan 8.210 nan 0.000 0.421 140 V N 5.833 125.682 119.914 -0.109 0.000 2.680 140 V HA 0.502 4.708 4.120 0.144 0.000 0.309 140 V C -0.399 175.677 176.094 -0.031 0.000 1.052 140 V CA -0.710 61.567 62.300 -0.039 0.000 0.908 140 V CB 2.499 34.333 31.823 0.017 0.000 1.001 140 V HN 0.404 nan 8.190 nan 0.000 0.431 141 V N 4.488 124.397 119.914 -0.008 0.000 2.487 141 V HA 0.481 4.687 4.120 0.144 0.000 0.298 141 V C -1.278 174.850 176.094 0.058 0.000 1.028 141 V CA -0.699 61.607 62.300 0.010 0.000 0.860 141 V CB 1.706 33.510 31.823 -0.033 0.000 0.991 141 V HN 0.765 nan 8.190 nan 0.000 0.427 142 Y N 4.139 124.383 120.300 -0.092 0.000 2.409 142 Y HA 0.562 5.218 4.550 0.176 0.000 0.343 142 Y C 0.389 176.097 175.900 -0.320 0.000 0.973 142 Y CA -1.224 56.754 58.100 -0.204 0.000 1.064 142 Y CB 2.156 40.508 38.460 -0.180 0.000 1.207 142 Y HN 0.616 nan 8.280 nan 0.000 0.452 143 K N 3.623 123.351 120.400 -1.121 0.000 2.826 143 K HA 0.337 4.743 4.320 0.144 0.000 0.206 143 K C 0.633 176.248 176.600 -1.642 0.000 1.116 143 K CA 0.297 55.920 56.287 -1.105 0.000 1.045 143 K CB 0.816 32.939 32.500 -0.628 0.000 0.758 143 K HN 0.970 nan 8.250 nan 0.000 0.465 144 G N 1.669 108.746 108.800 -2.872 0.000 2.179 144 G HA2 -0.323 3.723 3.960 0.144 0.000 0.257 144 G HA3 -0.323 3.723 3.960 0.144 0.000 0.257 144 G C -0.199 174.223 174.900 -0.796 0.000 1.010 144 G CA 0.612 44.588 45.100 -1.873 0.000 0.736 144 G HN 0.448 nan 8.290 nan 0.000 0.513 145 E N 0.000 119.773 120.200 -0.711 0.000 2.725 145 E HA 0.000 4.436 4.350 0.144 0.000 0.291 145 E CA 0.000 56.221 56.400 -0.299 0.000 0.976 145 E CB 0.000 29.558 29.700 -0.237 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440