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 3o9x_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKCPVCHQG EMVSGIKDIP YTFRGRKTVL KGIHGLYCVH CEESIMNKEE DATA SEQUENCE SDAFMAQVKA FRASVNAETV APEFIVKVRK KLSLTQKEAS EIFGGGVNAF DATA SEQUENCE SRYEKGNAQP HPSTIKLLRV LDKHPELLNE IR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.333 175.328 0.009 0.000 0.993 0 H CA 0.000 56.053 56.048 0.009 0.000 1.023 0 H CB 0.000 29.767 29.762 0.008 0.000 1.292 1 M N -0.389 119.258 119.600 0.078 0.000 2.233 1 M HA 0.364 4.846 4.480 0.002 0.000 0.350 1 M C 0.260 176.596 176.300 0.061 0.000 1.176 1 M CA -0.276 55.058 55.300 0.057 0.000 1.150 1 M CB 1.388 34.003 32.600 0.025 0.000 1.530 1 M HN -0.009 nan 8.290 nan 0.000 0.459 2 K N 3.032 123.467 120.400 0.059 0.000 2.144 2 K HA 0.321 4.642 4.320 0.002 0.000 0.270 2 K C -0.740 175.901 176.600 0.069 0.000 1.005 2 K CA -0.682 55.644 56.287 0.066 0.000 0.932 2 K CB 1.312 33.851 32.500 0.065 0.000 1.021 2 K HN 0.955 nan 8.250 nan 0.000 0.462 3 C N 7.372 126.711 119.300 0.065 0.000 2.648 3 C HA 0.266 4.727 4.460 0.002 0.000 0.406 3 C C -0.809 174.223 174.990 0.070 0.000 1.406 3 C CA -1.494 57.549 59.018 0.042 0.000 1.610 3 C CB -0.176 27.573 27.740 0.016 0.000 2.451 3 C HN 0.814 nan 8.230 nan 0.000 0.608 4 P HA -0.042 nan 4.420 nan 0.000 0.239 4 P C 1.118 178.388 177.300 -0.051 0.000 1.184 4 P CA 1.028 64.191 63.100 0.105 0.000 0.760 4 P CB 0.149 31.885 31.700 0.060 0.000 0.884 5 V N 0.358 120.159 119.914 -0.188 0.000 2.602 5 V HA -0.076 4.045 4.120 0.002 0.000 0.235 5 V C 2.835 178.624 176.094 -0.508 0.000 1.087 5 V CA 1.759 63.894 62.300 -0.274 0.000 1.117 5 V CB -0.886 30.865 31.823 -0.120 0.000 0.820 5 V HN 0.241 nan 8.190 nan 0.000 0.490 6 C N -1.209 117.880 119.300 -0.352 0.000 2.634 6 C HA 0.191 4.653 4.460 0.002 0.000 0.268 6 C C 1.515 176.316 174.990 -0.316 0.000 1.322 6 C CA 0.141 58.962 59.018 -0.328 0.000 1.737 6 C CB -1.119 26.503 27.740 -0.197 0.000 1.976 6 C HN 0.756 nan 8.230 nan 0.000 0.547 7 H N 0.518 119.544 119.070 -0.073 0.000 3.141 7 H HA -0.204 4.354 4.556 0.002 0.000 0.260 7 H C 1.020 176.290 175.328 -0.097 0.000 1.132 7 H CA 1.904 57.912 56.048 -0.066 0.000 1.171 7 H CB -2.137 27.592 29.762 -0.055 0.000 1.274 7 H HN 0.751 nan 8.280 nan 0.000 0.329 8 Q N -0.442 119.299 119.800 -0.098 0.000 2.246 8 Q HA 0.346 4.688 4.340 0.002 0.000 0.222 8 Q C 1.280 177.240 176.000 -0.066 0.000 0.851 8 Q CA 0.577 56.270 55.803 -0.183 0.000 0.945 8 Q CB 1.727 30.126 28.738 -0.565 0.000 1.122 8 Q HN 0.382 nan 8.270 nan 0.000 0.508 9 G N 0.263 109.068 108.800 0.009 0.000 2.533 9 G HA2 0.435 4.397 3.960 0.002 0.000 0.304 9 G HA3 0.435 4.397 3.960 0.002 0.000 0.304 9 G C -1.541 173.404 174.900 0.075 0.000 1.263 9 G CA -0.404 44.753 45.100 0.095 0.000 0.964 9 G HN -0.034 nan 8.290 nan 0.000 0.479 10 E N 0.178 120.428 120.200 0.083 0.000 2.283 10 E HA 0.343 4.694 4.350 0.002 0.000 0.271 10 E C -0.056 176.586 176.600 0.071 0.000 1.031 10 E CA -0.762 55.687 56.400 0.080 0.000 0.868 10 E CB 0.739 30.499 29.700 0.100 0.000 1.094 10 E HN 0.172 nan 8.360 nan 0.000 0.401 11 M N 3.075 122.706 119.600 0.051 0.000 2.105 11 M HA 0.232 4.713 4.480 0.002 0.000 0.350 11 M C -0.918 175.396 176.300 0.025 0.000 1.308 11 M CA -0.405 54.913 55.300 0.029 0.000 1.108 11 M CB 0.471 33.068 32.600 -0.004 0.000 1.622 11 M HN 0.164 nan 8.290 nan 0.000 0.468 12 V N 3.160 123.102 119.914 0.047 0.000 2.487 12 V HA 0.348 4.470 4.120 0.002 0.000 0.298 12 V C 0.239 176.374 176.094 0.068 0.000 1.028 12 V CA -1.001 61.328 62.300 0.047 0.000 0.860 12 V CB 2.013 33.874 31.823 0.063 0.000 0.991 12 V HN 0.957 nan 8.190 nan 0.000 0.427 13 S N 3.640 119.363 115.700 0.039 0.000 2.525 13 S HA 0.675 5.146 4.470 0.002 0.000 0.285 13 S C 0.371 175.039 174.600 0.114 0.000 1.283 13 S CA 0.363 58.599 58.200 0.061 0.000 1.072 13 S CB 0.973 64.195 63.200 0.038 0.000 0.867 13 S HN 1.421 nan 8.310 nan 0.000 0.492 14 G N 2.054 110.965 108.800 0.185 0.000 2.510 14 G HA2 0.555 4.516 3.960 0.002 0.000 0.277 14 G HA3 0.555 4.516 3.960 0.002 0.000 0.277 14 G C -1.116 173.852 174.900 0.113 0.000 1.223 14 G CA -0.464 44.713 45.100 0.128 0.000 0.887 14 G HN 1.299 nan 8.290 nan 0.000 0.485 15 I N -2.527 118.010 120.570 -0.055 0.000 2.828 15 I HA 0.916 5.087 4.170 0.002 0.000 0.302 15 I C -1.178 174.776 176.117 -0.272 0.000 1.101 15 I CA -1.097 60.107 61.300 -0.160 0.000 1.031 15 I CB 2.638 40.425 38.000 -0.355 0.000 1.231 15 I HN 0.478 nan 8.210 nan 0.000 0.427 16 K N 2.232 122.472 120.400 -0.266 0.000 2.501 16 K HA 0.358 4.679 4.320 0.002 0.000 0.252 16 K C -1.725 174.792 176.600 -0.137 0.000 0.934 16 K CA -0.676 55.399 56.287 -0.352 0.000 0.797 16 K CB 1.997 34.060 32.500 -0.728 0.000 1.270 16 K HN 0.614 nan 8.250 nan 0.000 0.431 17 D N 3.333 123.667 120.400 -0.110 0.000 2.317 17 D HA 0.181 4.822 4.640 0.002 0.000 0.252 17 D C -0.213 176.078 176.300 -0.016 0.000 1.174 17 D CA 0.064 54.039 54.000 -0.042 0.000 0.866 17 D CB 0.673 41.446 40.800 -0.046 0.000 1.127 17 D HN 0.268 nan 8.370 nan 0.000 0.467 18 I N 4.525 125.127 120.570 0.054 0.000 2.354 18 I HA 0.236 4.408 4.170 0.002 0.000 0.286 18 I C -2.261 173.922 176.117 0.110 0.000 1.007 18 I CA -2.424 58.944 61.300 0.113 0.000 1.167 18 I CB 1.141 39.299 38.000 0.264 0.000 1.320 18 I HN -0.070 nan 8.210 nan 0.000 0.458 19 P HA 0.174 nan 4.420 nan 0.000 0.271 19 P C -1.267 176.128 177.300 0.159 0.000 1.218 19 P CA 0.242 63.382 63.100 0.067 0.000 0.780 19 P CB 0.499 32.222 31.700 0.038 0.000 0.901 20 Y N 0.606 120.870 120.300 -0.060 0.000 2.479 20 Y HA 0.473 5.025 4.550 0.003 0.000 0.338 20 Y C -1.156 174.755 175.900 0.018 0.000 1.055 20 Y CA -0.244 57.840 58.100 -0.028 0.000 1.023 20 Y CB 1.692 40.089 38.460 -0.105 0.000 1.287 20 Y HN 0.219 nan 8.280 nan 0.000 0.447 21 T N 6.482 120.782 114.554 -0.423 0.000 2.848 21 T HA 0.540 4.892 4.350 0.002 0.000 0.285 21 T C -2.070 172.581 174.700 -0.082 0.000 0.995 21 T CA -0.444 61.594 62.100 -0.103 0.000 0.970 21 T CB 1.005 69.829 68.868 -0.073 0.000 0.976 21 T HN 0.408 nan 8.240 nan 0.000 0.441 22 F N 3.335 123.316 119.950 0.051 0.000 2.573 22 F HA 0.467 4.995 4.527 0.002 0.000 0.316 22 F C 0.533 176.317 175.800 -0.026 0.000 1.148 22 F CA -1.191 56.808 58.000 -0.002 0.000 0.940 22 F CB 1.115 40.168 39.000 0.088 0.000 1.214 22 F HN 0.641 nan 8.300 nan 0.000 0.448 23 R N 3.892 123.958 120.500 -0.724 0.000 3.516 23 R HA -0.216 4.125 4.340 0.002 0.000 0.271 23 R C 1.015 177.143 176.300 -0.286 0.000 1.098 23 R CA 1.005 56.733 56.100 -0.620 0.000 0.732 23 R CB -1.992 27.780 30.300 -0.879 0.000 1.152 23 R HN 1.617 nan 8.270 nan 0.000 0.455 24 G N -0.618 108.086 108.800 -0.161 0.000 2.199 24 G HA2 -0.368 3.593 3.960 0.002 0.000 0.254 24 G HA3 -0.368 3.593 3.960 0.002 0.000 0.254 24 G C 0.135 175.030 174.900 -0.008 0.000 0.982 24 G CA 0.496 45.550 45.100 -0.076 0.000 0.632 24 G HN 0.318 nan 8.290 nan 0.000 0.529 25 R N 0.929 121.450 120.500 0.035 0.000 2.308 25 R HA 0.624 4.965 4.340 0.002 0.000 0.305 25 R C 0.097 176.601 176.300 0.340 0.000 1.053 25 R CA -0.154 56.048 56.100 0.169 0.000 0.957 25 R CB 1.031 31.426 30.300 0.158 0.000 1.022 25 R HN 0.140 nan 8.270 nan 0.000 0.461 26 K N 0.890 121.433 120.400 0.239 0.000 2.164 26 K HA 0.677 4.998 4.320 0.002 0.000 0.258 26 K C -0.109 176.525 176.600 0.058 0.000 0.951 26 K CA -0.778 55.592 56.287 0.139 0.000 0.844 26 K CB 2.329 34.861 32.500 0.054 0.000 1.099 26 K HN 0.686 nan 8.250 nan 0.000 0.435 27 T N -0.165 114.292 114.554 -0.161 0.000 2.812 27 T HA 0.583 4.934 4.350 0.002 0.000 0.294 27 T C -1.567 173.021 174.700 -0.187 0.000 1.159 27 T CA -0.519 61.408 62.100 -0.288 0.000 1.008 27 T CB 1.529 69.900 68.868 -0.829 0.000 1.289 27 T HN 0.268 nan 8.240 nan 0.000 0.514 28 V N 3.448 123.275 119.914 -0.145 0.000 2.444 28 V HA 0.484 4.605 4.120 0.002 0.000 0.294 28 V C -0.364 175.678 176.094 -0.088 0.000 1.022 28 V CA -0.807 61.445 62.300 -0.079 0.000 0.850 28 V CB 1.353 33.150 31.823 -0.043 0.000 0.992 28 V HN 0.701 nan 8.190 nan 0.000 0.426 29 L N 5.361 126.549 121.223 -0.058 0.000 2.283 29 L HA 0.463 4.804 4.340 0.002 0.000 0.287 29 L C 0.258 177.144 176.870 0.026 0.000 1.073 29 L CA -0.221 54.596 54.840 -0.038 0.000 0.822 29 L CB 0.318 42.350 42.059 -0.046 0.000 1.186 29 L HN 0.562 nan 8.230 nan 0.000 0.436 30 K N 1.828 122.233 120.400 0.008 0.000 2.110 30 K HA 0.531 4.852 4.320 0.002 0.000 0.263 30 K C 0.879 177.489 176.600 0.017 0.000 0.975 30 K CA -0.287 56.003 56.287 0.005 0.000 0.895 30 K CB 1.518 34.013 32.500 -0.009 0.000 1.060 30 K HN 0.721 nan 8.250 nan 0.000 0.448 31 G N 2.191 110.982 108.800 -0.016 0.000 2.249 31 G HA2 -0.216 3.746 3.960 0.002 0.000 0.273 31 G HA3 -0.216 3.746 3.960 0.002 0.000 0.273 31 G C 0.010 174.892 174.900 -0.031 0.000 1.036 31 G CA -0.404 44.667 45.100 -0.049 0.000 0.824 31 G HN 0.413 nan 8.290 nan 0.000 0.504 32 I N 1.933 122.522 120.570 0.032 0.000 2.494 32 I HA 0.114 4.286 4.170 0.002 0.000 0.289 32 I C 1.111 177.306 176.117 0.128 0.000 1.106 32 I CA -0.450 60.930 61.300 0.132 0.000 1.369 32 I CB -0.313 37.807 38.000 0.201 0.000 1.410 32 I HN 0.187 nan 8.210 nan 0.000 0.523 33 H N 4.902 124.048 119.070 0.127 0.000 2.764 33 H HA 0.480 5.038 4.556 0.002 0.000 0.341 33 H C 0.676 176.020 175.328 0.027 0.000 1.072 33 H CA 0.354 56.467 56.048 0.108 0.000 1.444 33 H CB 1.336 31.128 29.762 0.050 0.000 1.458 33 H HN 0.846 nan 8.280 nan 0.000 0.572 34 G N 1.764 110.593 108.800 0.047 0.000 2.441 34 G HA2 0.278 4.239 3.960 0.002 0.000 0.294 34 G HA3 0.278 4.239 3.960 0.002 0.000 0.294 34 G C -1.552 173.080 174.900 -0.446 0.000 1.393 34 G CA -0.929 43.966 45.100 -0.342 0.000 0.796 34 G HN 0.459 nan 8.290 nan 0.000 0.494 35 L N 0.490 121.422 121.223 -0.485 0.000 2.292 35 L HA 0.556 4.897 4.340 0.002 0.000 0.284 35 L C -0.955 175.593 176.870 -0.536 0.000 1.065 35 L CA -0.635 54.004 54.840 -0.335 0.000 0.806 35 L CB 0.944 42.894 42.059 -0.180 0.000 1.175 35 L HN 0.496 nan 8.230 nan 0.000 0.431 36 Y N 1.498 121.786 120.300 -0.020 0.000 2.425 36 Y HA 0.281 4.832 4.550 0.002 0.000 0.344 36 Y C 0.167 176.065 175.900 -0.004 0.000 0.969 36 Y CA -0.650 57.437 58.100 -0.021 0.000 1.052 36 Y CB 1.726 40.168 38.460 -0.030 0.000 1.215 36 Y HN 0.502 nan 8.280 nan 0.000 0.451 37 C N 3.262 122.654 119.300 0.153 0.000 2.632 37 C HA 0.201 4.662 4.460 0.002 0.000 0.415 37 C C 1.760 176.821 174.990 0.119 0.000 1.332 37 C CA -0.132 58.953 59.018 0.112 0.000 1.874 37 C CB -0.462 27.334 27.740 0.093 0.000 2.596 37 C HN 0.884 nan 8.230 nan 0.000 0.590 38 V N 5.177 125.156 119.914 0.108 0.000 2.490 38 V HA -0.151 3.970 4.120 0.002 0.000 0.250 38 V C 2.332 178.478 176.094 0.087 0.000 1.061 38 V CA 2.384 64.737 62.300 0.088 0.000 1.064 38 V CB -1.029 30.846 31.823 0.087 0.000 0.670 38 V HN 0.970 nan 8.190 nan 0.000 0.461 39 H N -0.646 118.439 119.070 0.024 0.000 2.361 39 H HA 0.041 4.598 4.556 0.002 0.000 0.308 39 H C 1.379 176.712 175.328 0.008 0.000 1.053 39 H CA 1.680 57.736 56.048 0.014 0.000 1.377 39 H CB 0.642 30.412 29.762 0.013 0.000 1.434 39 H HN 0.612 nan 8.280 nan 0.000 0.548 40 C N -0.030 119.389 119.300 0.197 0.000 3.018 40 C HA 0.472 4.933 4.460 0.002 0.000 0.393 40 C C 1.493 176.527 174.990 0.074 0.000 2.195 40 C CA -0.666 58.427 59.018 0.125 0.000 1.696 40 C CB 1.510 29.342 27.740 0.153 0.000 2.455 40 C HN 0.342 nan 8.230 nan 0.000 0.478 41 E N 0.297 120.533 120.200 0.059 0.000 2.474 41 E HA 0.085 4.436 4.350 0.002 0.000 0.194 41 E C 0.175 176.820 176.600 0.075 0.000 1.041 41 E CA 0.265 56.701 56.400 0.059 0.000 0.874 41 E CB -0.390 29.334 29.700 0.040 0.000 0.914 41 E HN 0.740 nan 8.360 nan 0.000 0.498 42 E N 2.245 122.478 120.200 0.055 0.000 2.558 42 E HA -0.012 4.339 4.350 0.002 0.000 0.255 42 E C -0.503 176.117 176.600 0.033 0.000 0.968 42 E CA -0.038 56.379 56.400 0.028 0.000 0.939 42 E CB 0.348 30.052 29.700 0.007 0.000 0.921 42 E HN -0.004 nan 8.360 nan 0.000 0.477 43 S N 4.047 119.731 115.700 -0.028 0.000 2.542 43 S HA 0.722 5.193 4.470 0.002 0.000 0.293 43 S C -0.510 173.968 174.600 -0.204 0.000 1.089 43 S CA -0.992 57.109 58.200 -0.166 0.000 0.961 43 S CB 0.888 63.981 63.200 -0.177 0.000 1.062 43 S HN 0.440 nan 8.310 nan 0.000 0.483 44 I N 2.452 122.851 120.570 -0.286 0.000 2.468 44 I HA 0.338 4.510 4.170 0.002 0.000 0.284 44 I C -0.608 175.370 176.117 -0.231 0.000 1.038 44 I CA -0.471 60.708 61.300 -0.202 0.000 1.083 44 I CB 1.757 39.677 38.000 -0.134 0.000 1.223 44 I HN 0.533 nan 8.210 nan 0.000 0.443 45 M N 5.165 124.651 119.600 -0.189 0.000 2.404 45 M HA 0.399 4.880 4.480 0.002 0.000 0.338 45 M C 0.007 176.254 176.300 -0.088 0.000 1.150 45 M CA -0.826 54.383 55.300 -0.151 0.000 1.016 45 M CB 1.599 34.109 32.600 -0.150 0.000 1.672 45 M HN 0.556 nan 8.290 nan 0.000 0.448 46 N N 1.987 120.648 118.700 -0.065 0.000 2.285 46 N HA 0.240 4.981 4.740 0.002 0.000 0.262 46 N C 0.757 176.252 175.510 -0.026 0.000 1.299 46 N CA 0.197 53.222 53.050 -0.042 0.000 0.930 46 N CB 0.041 38.506 38.487 -0.037 0.000 1.157 46 N HN 0.608 nan 8.380 nan 0.000 0.532 47 K N -0.757 119.633 120.400 -0.018 0.000 2.025 47 K HA -0.146 4.175 4.320 0.002 0.000 0.207 47 K C 2.098 178.699 176.600 0.001 0.000 1.049 47 K CA 1.920 58.203 56.287 -0.007 0.000 0.933 47 K CB -1.617 30.879 32.500 -0.007 0.000 0.714 47 K HN 0.616 nan 8.250 nan 0.000 0.438 48 E N 0.620 120.816 120.200 -0.005 0.000 2.097 48 E HA -0.240 4.112 4.350 0.002 0.000 0.196 48 E C 2.132 178.740 176.600 0.015 0.000 1.000 48 E CA 2.013 58.411 56.400 -0.002 0.000 0.804 48 E CB -0.325 29.365 29.700 -0.016 0.000 0.740 48 E HN 0.825 nan 8.360 nan 0.000 0.454 49 E N -0.360 119.847 120.200 0.012 0.000 2.072 49 E HA -0.066 4.286 4.350 0.002 0.000 0.190 49 E C 2.542 179.183 176.600 0.068 0.000 0.982 49 E CA 1.183 57.606 56.400 0.038 0.000 0.803 49 E CB -0.205 29.501 29.700 0.010 0.000 0.755 49 E HN 0.278 nan 8.360 nan 0.000 0.453 50 S N 0.974 116.697 115.700 0.038 0.000 2.359 50 S HA -0.178 4.294 4.470 0.002 0.000 0.224 50 S C 1.469 176.139 174.600 0.116 0.000 1.035 50 S CA 1.450 59.694 58.200 0.072 0.000 1.018 50 S CB -0.290 62.929 63.200 0.031 0.000 0.876 50 S HN 0.239 nan 8.310 nan 0.000 0.448 51 D N 1.598 122.037 120.400 0.065 0.000 2.104 51 D HA -0.041 4.600 4.640 0.002 0.000 0.194 51 D C 2.176 178.507 176.300 0.052 0.000 0.994 51 D CA 1.317 55.346 54.000 0.047 0.000 0.830 51 D CB -0.653 40.161 40.800 0.023 0.000 0.959 51 D HN 0.369 nan 8.370 nan 0.000 0.452 52 A N 0.408 123.267 122.820 0.065 0.000 1.892 52 A HA -0.211 4.110 4.320 0.002 0.000 0.218 52 A C 2.172 179.802 177.584 0.077 0.000 1.188 52 A CA 1.393 53.467 52.037 0.063 0.000 0.631 52 A CB -1.078 17.968 19.000 0.077 0.000 0.822 52 A HN 0.271 nan 8.150 nan 0.000 0.447 53 F N 0.259 120.197 119.950 -0.020 0.000 2.075 53 F HA -0.151 4.377 4.527 0.002 0.000 0.297 53 F C 2.356 178.112 175.800 -0.072 0.000 1.113 53 F CA 2.142 60.119 58.000 -0.039 0.000 1.218 53 F CB -0.326 38.659 39.000 -0.025 0.000 0.984 53 F HN 0.154 nan 8.300 nan 0.000 0.472 54 M N 0.041 119.645 119.600 0.007 0.000 2.213 54 M HA -0.173 4.308 4.480 0.002 0.000 0.263 54 M C 2.384 178.580 176.300 -0.173 0.000 1.062 54 M CA 1.576 56.808 55.300 -0.114 0.000 1.105 54 M CB -0.813 31.798 32.600 0.018 0.000 1.385 54 M HN 0.319 nan 8.290 nan 0.000 0.417 55 A N -0.013 122.741 122.820 -0.110 0.000 1.930 55 A HA -0.182 4.139 4.320 0.002 0.000 0.217 55 A C 2.054 179.554 177.584 -0.140 0.000 1.175 55 A CA 1.406 53.385 52.037 -0.097 0.000 0.627 55 A CB -0.576 18.394 19.000 -0.049 0.000 0.815 55 A HN 0.537 nan 8.150 nan 0.000 0.443 56 Q N -0.587 119.093 119.800 -0.200 0.000 2.046 56 Q HA -0.107 4.235 4.340 0.002 0.000 0.200 56 Q C 2.202 178.020 176.000 -0.303 0.000 0.975 56 Q CA 1.593 57.260 55.803 -0.226 0.000 0.836 56 Q CB -0.315 28.269 28.738 -0.257 0.000 0.896 56 Q HN 0.481 nan 8.270 nan 0.000 0.428 57 V N 1.516 121.107 119.914 -0.538 0.000 2.287 57 V HA -0.308 3.813 4.120 0.002 0.000 0.248 57 V C 2.338 178.255 176.094 -0.295 0.000 1.053 57 V CA 1.996 63.934 62.300 -0.602 0.000 1.027 57 V CB -0.525 30.785 31.823 -0.855 0.000 0.646 57 V HN 0.348 nan 8.190 nan 0.000 0.447 58 K N -0.057 120.205 120.400 -0.231 0.000 2.057 58 K HA -0.188 4.134 4.320 0.002 0.000 0.207 58 K C 2.179 178.714 176.600 -0.108 0.000 1.049 58 K CA 1.570 57.764 56.287 -0.155 0.000 0.931 58 K CB -0.300 32.131 32.500 -0.115 0.000 0.714 58 K HN 0.441 nan 8.250 nan 0.000 0.440 59 A N 0.780 123.554 122.820 -0.078 0.000 1.902 59 A HA -0.169 4.152 4.320 0.002 0.000 0.217 59 A C 1.965 179.563 177.584 0.024 0.000 1.181 59 A CA 1.317 53.337 52.037 -0.028 0.000 0.623 59 A CB -0.766 18.223 19.000 -0.018 0.000 0.818 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 F N 0.926 120.808 119.950 -0.113 0.000 2.102 60 F HA -0.143 4.385 4.527 0.002 0.000 0.298 60 F C 2.335 178.138 175.800 0.005 0.000 1.105 60 F CA 1.824 59.798 58.000 -0.044 0.000 1.239 60 F CB -0.384 38.590 39.000 -0.043 0.000 0.991 60 F HN 0.135 nan 8.300 nan 0.000 0.474 61 R N 0.311 120.688 120.500 -0.204 0.000 2.081 61 R HA -0.113 4.228 4.340 0.002 0.000 0.235 61 R C 2.488 178.667 176.300 -0.202 0.000 1.131 61 R CA 1.361 57.225 56.100 -0.393 0.000 0.960 61 R CB -1.016 28.874 30.300 -0.682 0.000 0.856 61 R HN 0.384 nan 8.270 nan 0.000 0.436 62 A N 1.193 123.929 122.820 -0.140 0.000 1.940 62 A HA -0.206 4.116 4.320 0.002 0.000 0.219 62 A C 2.236 179.785 177.584 -0.059 0.000 1.176 62 A CA 2.011 54.008 52.037 -0.068 0.000 0.631 62 A CB -0.590 18.382 19.000 -0.048 0.000 0.814 62 A HN 0.459 nan 8.150 nan 0.000 0.446 63 S N -0.550 115.098 115.700 -0.086 0.000 2.406 63 S HA -0.075 4.397 4.470 0.002 0.000 0.228 63 S C 1.721 176.257 174.600 -0.107 0.000 1.020 63 S CA 1.171 59.329 58.200 -0.070 0.000 0.965 63 S CB -0.791 62.393 63.200 -0.026 0.000 0.798 63 S HN 0.234 nan 8.310 nan 0.000 0.488 64 V N 3.398 123.187 119.914 -0.207 0.000 2.295 64 V HA -0.172 3.949 4.120 0.002 0.000 0.246 64 V C 2.550 178.611 176.094 -0.055 0.000 1.049 64 V CA 1.991 64.189 62.300 -0.170 0.000 1.024 64 V CB -0.995 30.705 31.823 -0.206 0.000 0.648 64 V HN 0.489 nan 8.190 nan 0.000 0.447 65 N N 0.628 119.341 118.700 0.022 0.000 2.223 65 N HA -0.113 4.629 4.740 0.002 0.000 0.185 65 N C 1.716 177.214 175.510 -0.019 0.000 1.016 65 N CA 1.588 54.654 53.050 0.026 0.000 0.863 65 N CB -0.381 38.156 38.487 0.083 0.000 0.983 65 N HN 0.511 nan 8.380 nan 0.000 0.429 66 A N 0.912 123.718 122.820 -0.024 0.000 2.209 66 A HA -0.045 4.276 4.320 0.002 0.000 0.212 66 A C 1.880 179.440 177.584 -0.039 0.000 1.158 66 A CA 0.615 52.637 52.037 -0.025 0.000 0.742 66 A CB -0.242 18.749 19.000 -0.016 0.000 0.790 66 A HN 0.307 nan 8.150 nan 0.000 0.472 67 E N -0.480 119.690 120.200 -0.049 0.000 2.152 67 E HA -0.115 4.237 4.350 0.002 0.000 0.192 67 E C 1.793 178.352 176.600 -0.068 0.000 0.983 67 E CA 1.569 57.936 56.400 -0.055 0.000 0.818 67 E CB -0.065 29.600 29.700 -0.057 0.000 0.758 67 E HN 0.808 nan 8.360 nan 0.000 0.467 68 T N -2.531 111.977 114.554 -0.077 0.000 2.971 68 T HA 0.245 4.596 4.350 0.002 0.000 0.252 68 T C 0.325 174.960 174.700 -0.107 0.000 1.022 68 T CA -0.369 61.674 62.100 -0.095 0.000 0.980 68 T CB 1.078 69.884 68.868 -0.102 0.000 1.044 68 T HN -0.023 nan 8.240 nan 0.000 0.501 69 V N 1.114 120.977 119.914 -0.086 0.000 2.789 69 V HA 0.720 4.841 4.120 0.002 0.000 0.300 69 V C -1.417 174.663 176.094 -0.023 0.000 1.184 69 V CA -1.079 61.176 62.300 -0.075 0.000 0.930 69 V CB 1.567 33.350 31.823 -0.066 0.000 1.041 69 V HN 0.609 nan 8.190 nan 0.000 0.430 70 A N 7.639 130.459 122.820 -0.001 0.000 2.404 70 A HA 0.646 4.968 4.320 0.002 0.000 0.273 70 A C -1.697 175.950 177.584 0.105 0.000 1.144 70 A CA -1.081 50.984 52.037 0.048 0.000 0.806 70 A CB 0.518 19.550 19.000 0.054 0.000 1.080 70 A HN 0.749 nan 8.150 nan 0.000 0.509 71 P HA -0.188 nan 4.420 nan 0.000 0.217 71 P C 0.785 178.143 177.300 0.097 0.000 1.148 71 P CA 1.547 64.698 63.100 0.084 0.000 0.828 71 P CB 0.251 31.987 31.700 0.060 0.000 0.783 72 E N -1.525 118.732 120.200 0.095 0.000 2.106 72 E HA -0.163 4.189 4.350 0.002 0.000 0.192 72 E C 1.726 178.392 176.600 0.111 0.000 0.984 72 E CA 0.803 57.255 56.400 0.086 0.000 0.806 72 E CB -1.249 28.495 29.700 0.075 0.000 0.750 72 E HN 0.275 nan 8.360 nan 0.000 0.458 73 F N 1.125 121.077 119.950 0.004 0.000 2.134 73 F HA -0.129 4.399 4.527 0.002 0.000 0.299 73 F C 1.790 177.596 175.800 0.009 0.000 1.097 73 F CA 1.298 59.298 58.000 -0.001 0.000 1.264 73 F CB -0.085 38.906 39.000 -0.015 0.000 1.001 73 F HN -0.069 nan 8.300 nan 0.000 0.479 74 I N -0.364 120.226 120.570 0.033 0.000 2.142 74 I HA -0.308 3.864 4.170 0.002 0.000 0.240 74 I C 2.260 178.364 176.117 -0.021 0.000 1.078 74 I CA 1.447 62.730 61.300 -0.028 0.000 1.343 74 I CB -0.840 37.218 38.000 0.097 0.000 1.046 74 I HN -0.004 nan 8.210 nan 0.000 0.405 75 V N 0.941 120.871 119.914 0.028 0.000 2.332 75 V HA -0.322 3.799 4.120 0.002 0.000 0.248 75 V C 2.527 178.598 176.094 -0.039 0.000 1.055 75 V CA 1.973 64.288 62.300 0.025 0.000 1.038 75 V CB -0.892 30.951 31.823 0.034 0.000 0.651 75 V HN 0.425 nan 8.190 nan 0.000 0.450 76 K N 0.148 120.499 120.400 -0.081 0.000 2.026 76 K HA -0.159 4.162 4.320 0.002 0.000 0.208 76 K C 2.059 178.563 176.600 -0.160 0.000 1.048 76 K CA 1.806 58.029 56.287 -0.107 0.000 0.929 76 K CB -0.177 32.260 32.500 -0.104 0.000 0.713 76 K HN 0.388 nan 8.250 nan 0.000 0.439 77 V N 1.140 120.881 119.914 -0.288 0.000 2.548 77 V HA -0.169 3.952 4.120 0.002 0.000 0.249 77 V C 2.498 178.513 176.094 -0.133 0.000 1.055 77 V CA 1.705 63.844 62.300 -0.269 0.000 1.065 77 V CB -0.570 30.986 31.823 -0.446 0.000 0.681 77 V HN 0.371 nan 8.190 nan 0.000 0.462 78 R N 0.770 121.207 120.500 -0.105 0.000 2.061 78 R HA -0.149 4.192 4.340 0.002 0.000 0.230 78 R C 2.389 178.658 176.300 -0.052 0.000 1.140 78 R CA 1.646 57.704 56.100 -0.071 0.000 0.940 78 R CB -0.186 30.073 30.300 -0.069 0.000 0.839 78 R HN 0.433 nan 8.270 nan 0.000 0.429 79 K N 0.489 120.862 120.400 -0.046 0.000 2.209 79 K HA -0.186 4.135 4.320 0.002 0.000 0.204 79 K C 2.097 178.678 176.600 -0.032 0.000 1.048 79 K CA 1.390 57.656 56.287 -0.034 0.000 0.940 79 K CB -0.085 32.399 32.500 -0.026 0.000 0.729 79 K HN 0.194 nan 8.250 nan 0.000 0.451 80 K N 1.425 121.800 120.400 -0.041 0.000 2.155 80 K HA -0.058 4.263 4.320 0.002 0.000 0.203 80 K C 1.567 178.156 176.600 -0.019 0.000 1.052 80 K CA 0.762 57.029 56.287 -0.034 0.000 0.948 80 K CB 0.140 32.609 32.500 -0.051 0.000 0.728 80 K HN 0.086 nan 8.250 nan 0.000 0.448 81 L N 1.151 122.366 121.223 -0.013 0.000 2.591 81 L HA 0.095 4.436 4.340 0.002 0.000 0.228 81 L C 0.081 176.948 176.870 -0.005 0.000 1.133 81 L CA -0.140 54.704 54.840 0.006 0.000 0.880 81 L CB 0.095 42.181 42.059 0.044 0.000 1.033 81 L HN 0.059 nan 8.230 nan 0.000 0.450 82 S N 0.970 116.660 115.700 -0.016 0.000 3.711 82 S HA -0.138 4.334 4.470 0.002 0.000 0.374 82 S C -0.080 174.504 174.600 -0.027 0.000 0.969 82 S CA 0.426 58.614 58.200 -0.020 0.000 1.198 82 S CB -1.491 61.699 63.200 -0.016 0.000 0.903 82 S HN 0.284 nan 8.310 nan 0.000 0.493 83 L N 1.107 122.307 121.223 -0.037 0.000 2.346 83 L HA 0.591 4.933 4.340 0.002 0.000 0.274 83 L C 1.062 177.889 176.870 -0.071 0.000 1.007 83 L CA -0.838 53.967 54.840 -0.057 0.000 0.818 83 L CB 1.815 43.835 42.059 -0.066 0.000 1.284 83 L HN 0.370 nan 8.230 nan 0.000 0.424 84 T N -1.895 112.618 114.554 -0.068 0.000 2.770 84 T HA 0.159 4.510 4.350 0.002 0.000 0.281 84 T C 0.770 175.406 174.700 -0.106 0.000 0.981 84 T CA -0.483 61.579 62.100 -0.063 0.000 0.955 84 T CB 0.863 69.707 68.868 -0.041 0.000 1.060 84 T HN 0.623 nan 8.240 nan 0.000 0.531 85 Q N -0.109 119.648 119.800 -0.072 0.000 2.079 85 Q HA -0.100 4.241 4.340 0.002 0.000 0.200 85 Q C 2.394 178.349 176.000 -0.074 0.000 0.974 85 Q CA 1.355 57.111 55.803 -0.080 0.000 0.840 85 Q CB -0.201 28.560 28.738 0.038 0.000 0.898 85 Q HN 0.779 nan 8.270 nan 0.000 0.430 86 K N 1.303 121.683 120.400 -0.033 0.000 2.097 86 K HA -0.193 4.128 4.320 0.002 0.000 0.206 86 K C 1.590 178.170 176.600 -0.034 0.000 1.049 86 K CA 1.383 57.662 56.287 -0.013 0.000 0.933 86 K CB 0.111 32.606 32.500 -0.008 0.000 0.717 86 K HN 0.182 nan 8.250 nan 0.000 0.442 87 E N 0.073 120.234 120.200 -0.064 0.000 2.072 87 E HA -0.144 4.208 4.350 0.002 0.000 0.191 87 E C 2.001 178.538 176.600 -0.104 0.000 0.985 87 E CA 0.952 57.308 56.400 -0.073 0.000 0.801 87 E CB -0.082 29.576 29.700 -0.071 0.000 0.750 87 E HN 0.466 nan 8.360 nan 0.000 0.452 88 A N 1.398 124.103 122.820 -0.192 0.000 1.933 88 A HA -0.199 4.122 4.320 0.002 0.000 0.218 88 A C 2.329 179.886 177.584 -0.044 0.000 1.175 88 A CA 1.894 53.761 52.037 -0.284 0.000 0.628 88 A CB -0.590 17.782 19.000 -1.046 0.000 0.814 88 A HN 0.332 nan 8.150 nan 0.000 0.444 89 S N 0.041 115.751 115.700 0.018 0.000 2.383 89 S HA -0.174 4.297 4.470 0.002 0.000 0.227 89 S C 1.612 176.319 174.600 0.179 0.000 1.026 89 S CA 1.322 59.702 58.200 0.299 0.000 0.981 89 S CB -0.494 62.852 63.200 0.244 0.000 0.818 89 S HN 0.664 nan 8.310 nan 0.000 0.472 90 E N 1.114 121.348 120.200 0.058 0.000 2.110 90 E HA -0.045 4.306 4.350 0.002 0.000 0.193 90 E C 1.960 178.539 176.600 -0.034 0.000 0.988 90 E CA 1.530 57.937 56.400 0.010 0.000 0.804 90 E CB -0.329 29.357 29.700 -0.023 0.000 0.745 90 E HN 0.614 nan 8.360 nan 0.000 0.458 91 I N -0.443 120.057 120.570 -0.117 0.000 2.296 91 I HA -0.147 4.024 4.170 0.002 0.000 0.242 91 I C 1.541 177.486 176.117 -0.287 0.000 1.087 91 I CA 0.825 61.937 61.300 -0.313 0.000 1.393 91 I CB 0.009 37.626 38.000 -0.639 0.000 1.093 91 I HN 0.025 nan 8.210 nan 0.000 0.421 92 F N 0.971 121.000 119.950 0.133 0.000 2.743 92 F HA 0.338 4.866 4.527 0.002 0.000 0.297 92 F C 1.371 177.289 175.800 0.196 0.000 1.131 92 F CA 0.504 58.629 58.000 0.208 0.000 1.426 92 F CB -0.499 38.748 39.000 0.412 0.000 1.116 92 F HN 0.148 nan 8.300 nan 0.000 0.583 93 G N -0.602 108.393 108.800 0.325 0.000 2.655 93 G HA2 0.322 4.283 3.960 0.002 0.000 0.680 93 G HA3 0.322 4.283 3.960 0.002 0.000 0.680 93 G C 0.584 175.653 174.900 0.281 0.000 1.302 93 G CA -0.486 44.751 45.100 0.229 0.000 0.872 93 G HN 1.004 nan 8.290 nan 0.000 0.540 94 G N -1.729 107.187 108.800 0.193 0.000 2.213 94 G HA2 0.512 4.474 3.960 0.002 0.000 0.226 94 G HA3 0.512 4.474 3.960 0.002 0.000 0.226 94 G C 1.593 176.557 174.900 0.107 0.000 0.992 94 G CA 0.879 46.084 45.100 0.175 0.000 0.632 94 G HN 3.299 nan 8.290 nan 0.000 0.511 95 G N -1.885 106.978 108.800 0.106 0.000 2.746 95 G HA2 0.164 4.125 3.960 0.002 0.000 0.685 95 G HA3 0.164 4.125 3.960 0.002 0.000 0.685 95 G C 1.178 176.120 174.900 0.070 0.000 1.350 95 G CA 1.157 46.299 45.100 0.070 0.000 0.837 95 G HN 1.793 nan 8.290 nan 0.000 0.564 96 V N -2.188 117.755 119.914 0.047 0.000 2.568 96 V HA -0.146 3.976 4.120 0.002 0.000 0.253 96 V C 2.116 178.231 176.094 0.034 0.000 1.072 96 V CA 2.418 64.743 62.300 0.042 0.000 1.084 96 V CB -0.429 31.408 31.823 0.024 0.000 0.676 96 V HN 0.662 nan 8.190 nan 0.000 0.469 97 N N 0.912 119.617 118.700 0.008 0.000 2.422 97 N HA 0.208 4.949 4.740 0.002 0.000 0.181 97 N C 1.933 177.381 175.510 -0.103 0.000 1.080 97 N CA 1.144 54.177 53.050 -0.028 0.000 0.893 97 N CB 0.121 38.589 38.487 -0.033 0.000 0.973 97 N HN 0.594 nan 8.380 nan 0.000 0.456 98 A N 1.360 124.109 122.820 -0.117 0.000 1.882 98 A HA -0.225 4.096 4.320 0.002 0.000 0.220 98 A C 1.813 178.868 177.584 -0.881 0.000 1.253 98 A CA 1.581 53.360 52.037 -0.430 0.000 0.664 98 A CB -1.167 17.762 19.000 -0.118 0.000 0.838 98 A HN 0.211 nan 8.150 nan 0.000 0.460 99 F N -0.174 119.506 119.950 -0.450 0.000 2.293 99 F HA -0.051 4.477 4.527 0.002 0.000 0.300 99 F C 2.905 178.591 175.800 -0.191 0.000 1.086 99 F CA 1.213 59.044 58.000 -0.282 0.000 1.375 99 F CB -0.411 38.578 39.000 -0.019 0.000 1.045 99 F HN 0.272 nan 8.300 nan 0.000 0.516 100 S N 0.129 115.812 115.700 -0.029 0.000 2.382 100 S HA -0.150 4.321 4.470 0.002 0.000 0.228 100 S C 2.299 176.854 174.600 -0.075 0.000 1.027 100 S CA 1.136 59.321 58.200 -0.026 0.000 0.991 100 S CB -0.083 63.105 63.200 -0.019 0.000 0.823 100 S HN 0.322 nan 8.310 nan 0.000 0.469 101 R N -0.674 119.713 120.500 -0.188 0.000 2.073 101 R HA -0.046 4.296 4.340 0.002 0.000 0.229 101 R C 2.149 178.423 176.300 -0.044 0.000 1.120 101 R CA 1.512 57.526 56.100 -0.143 0.000 0.967 101 R CB -0.613 29.579 30.300 -0.180 0.000 0.862 101 R HN 0.488 nan 8.270 nan 0.000 0.436 102 Y N 1.526 121.780 120.300 -0.078 0.000 2.145 102 Y HA -0.111 4.440 4.550 0.002 0.000 0.286 102 Y C 2.057 177.929 175.900 -0.047 0.000 1.145 102 Y CA 0.702 58.738 58.100 -0.107 0.000 1.148 102 Y CB -0.699 37.604 38.460 -0.263 0.000 0.981 102 Y HN 0.124 nan 8.280 nan 0.000 0.507 103 E N -0.209 120.066 120.200 0.124 0.000 2.285 103 E HA -0.097 4.255 4.350 0.002 0.000 0.194 103 E C 1.793 178.429 176.600 0.061 0.000 0.997 103 E CA 0.470 56.930 56.400 0.100 0.000 0.845 103 E CB 0.045 29.811 29.700 0.110 0.000 0.782 103 E HN 0.236 nan 8.360 nan 0.000 0.491 104 K N -0.533 119.892 120.400 0.041 0.000 2.400 104 K HA 0.058 4.379 4.320 0.002 0.000 0.194 104 K C 1.213 177.825 176.600 0.020 0.000 1.033 104 K CA 0.785 57.085 56.287 0.021 0.000 1.021 104 K CB 0.897 33.400 32.500 0.005 0.000 0.808 104 K HN 0.264 nan 8.250 nan 0.000 0.505 105 G N 1.664 110.488 108.800 0.040 0.000 2.141 105 G HA2 -0.287 3.675 3.960 0.002 0.000 0.231 105 G HA3 -0.287 3.675 3.960 0.002 0.000 0.231 105 G C 0.524 175.439 174.900 0.024 0.000 0.984 105 G CA 0.479 45.600 45.100 0.036 0.000 0.660 105 G HN 0.447 nan 8.290 nan 0.000 0.525 106 N N 0.235 118.948 118.700 0.023 0.000 2.415 106 N HA 0.467 5.208 4.740 0.002 0.000 0.176 106 N C 0.834 176.375 175.510 0.051 0.000 1.042 106 N CA 0.738 53.782 53.050 -0.010 0.000 0.902 106 N CB 0.333 38.805 38.487 -0.025 0.000 0.986 106 N HN 0.786 nan 8.380 nan 0.000 0.447 107 A N 0.435 123.334 122.820 0.133 0.000 2.475 107 A HA 0.479 4.801 4.320 0.002 0.000 0.301 107 A C -1.265 176.456 177.584 0.229 0.000 1.059 107 A CA -0.536 51.632 52.037 0.217 0.000 0.710 107 A CB 1.515 20.637 19.000 0.205 0.000 1.288 107 A HN 0.014 nan 8.150 nan 0.000 0.408 108 Q N 1.825 121.718 119.800 0.155 0.000 2.279 108 Q HA 0.555 4.897 4.340 0.002 0.000 0.256 108 Q C -2.477 173.442 176.000 -0.135 0.000 0.937 108 Q CA -1.493 54.306 55.803 -0.007 0.000 0.933 108 Q CB 0.731 29.439 28.738 -0.051 0.000 1.189 108 Q HN 0.506 nan 8.270 nan 0.000 0.417 109 P HA 0.018 nan 4.420 nan 0.000 0.272 109 P C -0.795 176.340 177.300 -0.275 0.000 1.230 109 P CA -0.229 62.442 63.100 -0.715 0.000 0.788 109 P CB 0.434 31.535 31.700 -0.998 0.000 0.949 110 H N 2.766 121.696 119.070 -0.234 0.000 2.948 110 H HA -0.008 4.549 4.556 0.002 0.000 0.351 110 H C -1.424 173.836 175.328 -0.113 0.000 1.079 110 H CA -0.792 55.188 56.048 -0.113 0.000 1.407 110 H CB 0.461 30.196 29.762 -0.046 0.000 1.373 110 H HN 0.227 nan 8.280 nan 0.000 0.605 111 P HA -0.100 nan 4.420 nan 0.000 0.219 111 P C 1.283 178.645 177.300 0.104 0.000 1.146 111 P CA 1.246 64.315 63.100 -0.053 0.000 0.808 111 P CB 0.314 31.942 31.700 -0.120 0.000 0.779 112 S N -1.870 114.035 115.700 0.342 0.000 2.470 112 S HA -0.046 4.425 4.470 0.002 0.000 0.225 112 S C 1.762 176.445 174.600 0.139 0.000 1.006 112 S CA 1.200 59.526 58.200 0.209 0.000 0.934 112 S CB -0.868 62.427 63.200 0.159 0.000 0.778 112 S HN 0.242 nan 8.310 nan 0.000 0.517 113 T N 2.527 117.155 114.554 0.123 0.000 2.777 113 T HA 0.087 4.439 4.350 0.002 0.000 0.266 113 T C 1.700 176.390 174.700 -0.017 0.000 1.040 113 T CA 0.893 63.021 62.100 0.047 0.000 1.141 113 T CB -0.262 68.568 68.868 -0.063 0.000 0.868 113 T HN 0.311 nan 8.240 nan 0.000 0.444 114 I N 0.712 121.264 120.570 -0.030 0.000 2.179 114 I HA -0.166 4.006 4.170 0.002 0.000 0.242 114 I C 2.590 178.748 176.117 0.068 0.000 1.088 114 I CA 1.355 62.655 61.300 -0.001 0.000 1.357 114 I CB -0.287 37.683 38.000 -0.050 0.000 1.051 114 I HN 0.152 nan 8.210 nan 0.000 0.409 115 K N 0.263 120.697 120.400 0.057 0.000 2.097 115 K HA -0.177 4.144 4.320 0.002 0.000 0.205 115 K C 2.081 178.748 176.600 0.113 0.000 1.050 115 K CA 1.147 57.478 56.287 0.073 0.000 0.938 115 K CB -0.213 32.322 32.500 0.058 0.000 0.718 115 K HN 0.149 nan 8.250 nan 0.000 0.442 116 L N 1.357 122.658 121.223 0.130 0.000 2.109 116 L HA -0.087 4.255 4.340 0.002 0.000 0.207 116 L C 1.820 178.804 176.870 0.189 0.000 1.086 116 L CA 1.330 56.277 54.840 0.179 0.000 0.760 116 L CB -0.228 41.980 42.059 0.248 0.000 0.910 116 L HN 0.115 nan 8.230 nan 0.000 0.437 117 L N -0.888 120.409 121.223 0.124 0.000 2.131 117 L HA -0.190 4.152 4.340 0.002 0.000 0.210 117 L C 2.738 179.721 176.870 0.188 0.000 1.092 117 L CA 1.134 56.017 54.840 0.071 0.000 0.759 117 L CB -0.472 41.587 42.059 0.000 0.000 0.903 117 L HN 0.296 nan 8.230 nan 0.000 0.435 118 R N -0.764 119.902 120.500 0.277 0.000 2.073 118 R HA -0.090 4.252 4.340 0.002 0.000 0.229 118 R C 2.226 178.640 176.300 0.189 0.000 1.120 118 R CA 0.981 57.263 56.100 0.304 0.000 0.967 118 R CB -0.384 30.018 30.300 0.171 0.000 0.862 118 R HN 0.198 nan 8.270 nan 0.000 0.436 119 V N 1.760 121.775 119.914 0.169 0.000 2.295 119 V HA -0.225 3.897 4.120 0.002 0.000 0.246 119 V C 2.253 178.461 176.094 0.189 0.000 1.049 119 V CA 1.667 64.079 62.300 0.188 0.000 1.024 119 V CB -0.353 31.574 31.823 0.173 0.000 0.648 119 V HN 0.283 nan 8.190 nan 0.000 0.447 120 L N -0.062 121.258 121.223 0.162 0.000 2.395 120 L HA -0.074 4.267 4.340 0.002 0.000 0.218 120 L C 2.196 179.108 176.870 0.070 0.000 1.130 120 L CA 1.142 56.064 54.840 0.137 0.000 0.826 120 L CB -0.529 41.628 42.059 0.164 0.000 0.941 120 L HN 0.390 nan 8.230 nan 0.000 0.451 121 D N 0.735 121.166 120.400 0.052 0.000 2.144 121 D HA -0.236 4.405 4.640 0.002 0.000 0.200 121 D C 2.181 178.464 176.300 -0.028 0.000 0.978 121 D CA 1.376 55.378 54.000 0.003 0.000 0.833 121 D CB 0.246 41.086 40.800 0.066 0.000 0.961 121 D HN 0.100 nan 8.370 nan 0.000 0.470 122 K N -1.453 118.896 120.400 -0.085 0.000 2.284 122 K HA 0.000 4.322 4.320 0.002 0.000 0.198 122 K C 0.115 176.434 176.600 -0.468 0.000 1.048 122 K CA 0.471 56.577 56.287 -0.301 0.000 0.987 122 K CB 0.288 32.530 32.500 -0.430 0.000 0.800 122 K HN 0.194 nan 8.250 nan 0.000 0.486 123 H N 0.475 119.572 119.070 0.045 0.000 2.336 123 H HA 0.180 4.738 4.556 0.002 0.000 0.230 123 H C -2.219 173.131 175.328 0.036 0.000 1.426 123 H CA -1.918 54.151 56.048 0.036 0.000 1.359 123 H CB 1.354 31.138 29.762 0.036 0.000 1.555 123 H HN 0.177 nan 8.280 nan 0.000 0.512 124 P HA -0.187 nan 4.420 nan 0.000 0.218 124 P C 1.572 178.912 177.300 0.067 0.000 1.149 124 P CA 1.097 64.239 63.100 0.069 0.000 0.817 124 P CB 0.461 32.182 31.700 0.035 0.000 0.785 125 E N 1.112 121.354 120.200 0.070 0.000 2.204 125 E HA -0.154 4.197 4.350 0.002 0.000 0.195 125 E C 1.909 178.535 176.600 0.043 0.000 0.990 125 E CA 0.879 57.309 56.400 0.049 0.000 0.821 125 E CB -1.353 28.375 29.700 0.047 0.000 0.750 125 E HN 0.309 nan 8.360 nan 0.000 0.477 126 L N 0.521 121.782 121.223 0.063 0.000 2.450 126 L HA -0.102 4.240 4.340 0.002 0.000 0.224 126 L C 2.501 179.390 176.870 0.031 0.000 1.149 126 L CA 0.283 55.150 54.840 0.045 0.000 0.816 126 L CB -0.503 41.593 42.059 0.061 0.000 0.932 126 L HN 0.143 nan 8.230 nan 0.000 0.449 127 L N 0.253 121.496 121.223 0.033 0.000 2.201 127 L HA -0.139 4.203 4.340 0.002 0.000 0.212 127 L C 2.127 178.986 176.870 -0.019 0.000 1.105 127 L CA 1.624 56.468 54.840 0.007 0.000 0.775 127 L CB -0.642 41.426 42.059 0.014 0.000 0.913 127 L HN 0.272 nan 8.230 nan 0.000 0.440 128 N N -0.041 118.654 118.700 -0.009 0.000 2.453 128 N HA -0.157 4.585 4.740 0.002 0.000 0.183 128 N C 1.498 176.996 175.510 -0.019 0.000 1.041 128 N CA 1.110 54.151 53.050 -0.016 0.000 0.900 128 N CB -0.094 38.388 38.487 -0.008 0.000 0.961 128 N HN 0.611 nan 8.380 nan 0.000 0.443 129 E N 0.485 120.676 120.200 -0.015 0.000 2.158 129 E HA -0.009 4.342 4.350 0.002 0.000 0.191 129 E C 1.672 178.257 176.600 -0.025 0.000 0.982 129 E CA 0.704 57.094 56.400 -0.016 0.000 0.823 129 E CB 0.172 29.866 29.700 -0.010 0.000 0.766 129 E HN 0.534 nan 8.360 nan 0.000 0.468 130 I N -2.651 117.897 120.570 -0.037 0.000 4.240 130 I HA 0.261 4.432 4.170 0.002 0.000 0.331 130 I C 1.117 177.184 176.117 -0.083 0.000 1.381 130 I CA -0.584 60.685 61.300 -0.053 0.000 1.136 130 I CB 0.385 38.354 38.000 -0.051 0.000 1.137 130 I HN -0.197 nan 8.210 nan 0.000 0.411 131 R N 0.000 120.450 120.500 -0.084 0.000 2.786 131 R HA 0.000 4.341 4.340 0.002 0.000 0.208 131 R CA 0.000 56.039 56.100 -0.101 0.000 0.921 131 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535