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 1jy0_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.828 175.800 0.046 0.000 0.967 1 F CA 0.000 58.028 58.000 0.047 0.000 1.383 1 F CB 0.000 39.021 39.000 0.034 0.000 1.145 2 N N 3.218 121.922 118.700 0.006 0.000 2.411 2 N HA 0.442 5.182 4.740 -0.001 0.000 0.259 2 N C -0.494 174.931 175.510 -0.142 0.000 1.103 2 N CA 0.108 53.132 53.050 -0.045 0.000 0.954 2 N CB 1.532 40.030 38.487 0.018 0.000 1.085 2 N HN 0.291 nan 8.380 nan 0.000 0.485 3 L N 3.440 124.542 121.223 -0.202 0.000 2.344 3 L HA 0.537 4.877 4.340 -0.001 0.000 0.272 3 L C -1.959 174.846 176.870 -0.109 0.000 1.035 3 L CA -1.921 52.794 54.840 -0.208 0.000 0.807 3 L CB 1.075 42.965 42.059 -0.281 0.000 1.237 3 L HN 0.229 nan 8.230 nan 0.000 0.442 4 P HA 0.220 nan 4.420 nan 0.000 0.276 4 P C -2.175 175.079 177.300 -0.076 0.000 1.244 4 P CA -1.341 61.720 63.100 -0.064 0.000 0.801 4 P CB 0.024 31.695 31.700 -0.049 0.000 1.006 5 P HA 0.070 nan 4.420 nan 0.000 0.241 5 P C 0.877 178.122 177.300 -0.092 0.000 1.191 5 P CA 0.485 63.544 63.100 -0.068 0.000 0.771 5 P CB 0.032 31.704 31.700 -0.046 0.000 0.929 6 G N 1.133 109.868 108.800 -0.108 0.000 2.570 6 G HA2 0.324 4.284 3.960 -0.001 0.000 0.276 6 G HA3 0.324 4.284 3.960 -0.001 0.000 0.276 6 G C -0.149 174.584 174.900 -0.278 0.000 1.346 6 G CA -0.333 44.681 45.100 -0.143 0.000 1.034 6 G HN 0.428 nan 8.290 nan 0.000 0.512 7 N N -3.935 114.568 118.700 -0.328 0.000 2.902 7 N HA 0.403 5.143 4.740 -0.001 0.000 0.268 7 N C -0.941 174.263 175.510 -0.510 0.000 1.450 7 N CA -0.880 51.857 53.050 -0.523 0.000 0.819 7 N CB 0.925 39.262 38.487 -0.251 0.000 1.540 7 N HN 0.324 nan 8.380 nan 0.000 0.545 8 Y N -2.041 118.279 120.300 0.033 0.000 2.555 8 Y HA 0.396 4.946 4.550 -0.001 0.000 0.259 8 Y C 2.124 178.039 175.900 0.026 0.000 1.179 8 Y CA -0.059 58.062 58.100 0.036 0.000 1.230 8 Y CB -0.760 37.727 38.460 0.046 0.000 1.146 8 Y HN 0.783 nan 8.280 nan 0.000 0.526 9 K N 1.113 121.565 120.400 0.088 0.000 2.103 9 K HA 0.050 4.369 4.320 -0.001 0.000 0.207 9 K C 1.250 177.885 176.600 0.057 0.000 1.048 9 K CA 1.927 58.252 56.287 0.064 0.000 0.930 9 K CB -0.812 31.703 32.500 0.026 0.000 0.716 9 K HN 0.417 nan 8.250 nan 0.000 0.444 10 K N 0.578 121.009 120.400 0.052 0.000 2.400 10 K HA 0.669 4.988 4.320 -0.001 0.000 0.246 10 K C -3.056 173.573 176.600 0.048 0.000 0.995 10 K CA -1.760 54.550 56.287 0.038 0.000 0.840 10 K CB 1.293 33.804 32.500 0.018 0.000 1.293 10 K HN 0.173 nan 8.250 nan 0.000 0.445 11 P HA 0.472 nan 4.420 nan 0.000 0.276 11 P C -0.950 176.363 177.300 0.020 0.000 1.252 11 P CA -0.412 62.700 63.100 0.019 0.000 0.802 11 P CB 0.687 32.382 31.700 -0.008 0.000 1.035 12 K N 0.349 120.762 120.400 0.021 0.000 2.469 12 K HA 0.571 4.890 4.320 -0.001 0.000 0.268 12 K C -0.738 175.878 176.600 0.027 0.000 1.027 12 K CA -0.806 55.501 56.287 0.033 0.000 0.893 12 K CB 1.287 33.829 32.500 0.069 0.000 1.460 12 K HN 0.329 nan 8.250 nan 0.000 0.449 13 L N 1.648 122.911 121.223 0.067 0.000 2.329 13 L HA 0.511 4.851 4.340 -0.001 0.000 0.279 13 L C -0.275 176.746 176.870 0.252 0.000 1.014 13 L CA -0.935 53.978 54.840 0.122 0.000 0.814 13 L CB 1.023 43.133 42.059 0.085 0.000 1.257 13 L HN 0.272 nan 8.230 nan 0.000 0.424 14 L N 3.709 125.096 121.223 0.273 0.000 2.287 14 L HA 0.309 4.649 4.340 -0.001 0.000 0.280 14 L C -0.837 176.363 176.870 0.550 0.000 1.055 14 L CA -0.467 54.551 54.840 0.297 0.000 0.863 14 L CB 0.529 42.546 42.059 -0.069 0.000 1.245 14 L HN 0.475 nan 8.230 nan 0.000 0.432 15 Y N 3.695 124.250 120.300 0.425 0.000 2.365 15 Y HA 0.228 4.777 4.550 -0.001 0.000 0.340 15 Y C -0.033 175.952 175.900 0.142 0.000 1.016 15 Y CA -0.426 57.804 58.100 0.217 0.000 1.196 15 Y CB 1.080 39.608 38.460 0.112 0.000 1.167 15 Y HN 0.553 nan 8.280 nan 0.000 0.509 16 C N 6.272 125.183 119.300 -0.648 0.000 2.265 16 C HA 0.556 5.016 4.460 -0.001 0.000 0.332 16 C C 1.589 175.980 174.990 -0.998 0.000 1.248 16 C CA 0.246 58.750 59.018 -0.856 0.000 1.727 16 C CB -0.995 26.277 27.740 -0.779 0.000 2.348 16 C HN 1.123 nan 8.230 nan 0.000 0.519 17 S N 4.016 119.295 115.700 -0.702 0.000 2.474 17 S HA -0.149 4.321 4.470 -0.001 0.000 0.235 17 S C 1.820 176.225 174.600 -0.325 0.000 0.997 17 S CA 1.674 59.618 58.200 -0.426 0.000 0.949 17 S CB -0.482 62.700 63.200 -0.031 0.000 0.766 17 S HN 0.900 nan 8.310 nan 0.000 0.517 18 N N 1.458 119.941 118.700 -0.361 0.000 2.037 18 N HA -0.085 4.654 4.740 -0.001 0.000 0.196 18 N C 1.438 176.853 175.510 -0.157 0.000 1.034 18 N CA 2.187 55.089 53.050 -0.247 0.000 0.861 18 N CB -0.519 37.811 38.487 -0.263 0.000 1.039 18 N HN 0.401 nan 8.380 nan 0.000 0.427 19 G N -3.287 105.436 108.800 -0.128 0.000 3.342 19 G HA2 0.375 4.334 3.960 -0.001 0.000 0.252 19 G HA3 0.375 4.334 3.960 -0.001 0.000 0.252 19 G C 0.430 175.158 174.900 -0.286 0.000 1.011 19 G CA 0.275 45.348 45.100 -0.044 0.000 0.869 19 G HN 0.628 nan 8.290 nan 0.000 0.514 20 G N 0.399 108.965 108.800 -0.390 0.000 2.248 20 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.263 20 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.263 20 G C -0.231 174.272 174.900 -0.662 0.000 1.082 20 G CA 0.144 44.943 45.100 -0.502 0.000 0.863 20 G HN 0.741 nan 8.290 nan 0.000 0.495 21 H N -1.461 117.311 119.070 -0.498 0.000 2.573 21 H HA 0.712 5.268 4.556 -0.000 0.000 0.351 21 H C -0.147 174.968 175.328 -0.354 0.000 1.163 21 H CA -0.750 55.099 56.048 -0.331 0.000 1.205 21 H CB 0.979 30.659 29.762 -0.136 0.000 1.605 21 H HN 0.144 nan 8.280 nan 0.000 0.525 22 F N 1.233 121.321 119.950 0.229 0.000 2.404 22 F HA 0.197 4.723 4.527 -0.001 0.000 0.339 22 F C 0.047 175.945 175.800 0.165 0.000 1.105 22 F CA -0.950 57.178 58.000 0.212 0.000 1.087 22 F CB 0.694 39.802 39.000 0.181 0.000 1.143 22 F HN 0.264 nan 8.300 nan 0.000 0.491 23 L N 4.458 125.871 121.223 0.317 0.000 2.499 23 L HA 0.239 4.579 4.340 -0.001 0.000 0.273 23 L C -0.001 176.937 176.870 0.113 0.000 1.195 23 L CA 0.423 55.351 54.840 0.146 0.000 0.882 23 L CB 0.065 42.106 42.059 -0.031 0.000 1.133 23 L HN 0.710 nan 8.230 nan 0.000 0.483 24 R N 5.302 125.850 120.500 0.081 0.000 2.621 24 R HA 0.636 4.976 4.340 -0.001 0.000 0.292 24 R C -1.510 174.808 176.300 0.030 0.000 0.969 24 R CA -0.659 55.487 56.100 0.078 0.000 0.887 24 R CB 1.114 31.483 30.300 0.115 0.000 1.180 24 R HN 0.720 nan 8.270 nan 0.000 0.450 25 I N 6.249 126.836 120.570 0.028 0.000 2.405 25 I HA 0.244 4.413 4.170 -0.001 0.000 0.280 25 I C -0.189 175.894 176.117 -0.057 0.000 1.027 25 I CA -0.660 60.632 61.300 -0.012 0.000 1.161 25 I CB 1.441 39.424 38.000 -0.028 0.000 1.300 25 I HN 0.437 nan 8.210 nan 0.000 0.463 26 L N 7.647 128.803 121.223 -0.112 0.000 2.452 26 L HA 0.202 4.542 4.340 -0.001 0.000 0.267 26 L C -1.074 175.650 176.870 -0.244 0.000 1.188 26 L CA -1.362 53.316 54.840 -0.269 0.000 0.821 26 L CB 0.430 42.384 42.059 -0.176 0.000 1.102 26 L HN 0.324 nan 8.230 nan 0.000 0.470 27 P HA -0.205 nan 4.420 nan 0.000 0.217 27 P C 0.610 177.859 177.300 -0.086 0.000 1.148 27 P CA 1.249 64.238 63.100 -0.185 0.000 0.834 27 P CB -0.081 31.520 31.700 -0.166 0.000 0.783 28 D N -1.778 118.574 120.400 -0.081 0.000 2.336 28 D HA 0.067 4.707 4.640 -0.001 0.000 0.229 28 D C 1.424 177.721 176.300 -0.005 0.000 1.061 28 D CA 0.573 54.553 54.000 -0.033 0.000 0.875 28 D CB -0.909 39.873 40.800 -0.030 0.000 0.904 28 D HN 0.275 nan 8.370 nan 0.000 0.525 29 G N -0.615 108.183 108.800 -0.003 0.000 2.195 29 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.246 29 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.246 29 G C 0.504 175.436 174.900 0.054 0.000 0.984 29 G CA 0.275 45.405 45.100 0.051 0.000 0.633 29 G HN 0.478 nan 8.290 nan 0.000 0.525 30 T N 0.901 115.463 114.554 0.013 0.000 2.926 30 T HA 0.464 4.814 4.350 -0.001 0.000 0.307 30 T C 0.318 175.022 174.700 0.006 0.000 1.059 30 T CA 0.496 62.604 62.100 0.013 0.000 1.122 30 T CB 2.088 70.950 68.868 -0.010 0.000 0.972 30 T HN 0.630 nan 8.240 nan 0.000 0.545 31 V N 4.478 124.401 119.914 0.015 0.000 2.540 31 V HA 0.643 4.762 4.120 -0.001 0.000 0.302 31 V C -0.356 175.735 176.094 -0.005 0.000 1.035 31 V CA -0.783 61.518 62.300 0.003 0.000 0.873 31 V CB 1.827 33.652 31.823 0.003 0.000 0.992 31 V HN 1.111 nan 8.190 nan 0.000 0.428 32 D N 2.945 123.342 120.400 -0.004 0.000 3.145 32 D HA 0.550 5.190 4.640 -0.001 0.000 0.345 32 D C -0.340 175.960 176.300 0.001 0.000 1.391 32 D CA -0.149 53.841 54.000 -0.018 0.000 0.930 32 D CB 1.468 42.255 40.800 -0.023 0.000 1.451 32 D HN 0.752 nan 8.370 nan 0.000 0.555 33 G N -1.473 107.306 108.800 -0.036 0.000 2.524 33 G HA2 0.549 4.509 3.960 -0.001 0.000 0.310 33 G HA3 0.549 4.509 3.960 -0.001 0.000 0.310 33 G C -1.303 173.680 174.900 0.139 0.000 1.279 33 G CA -0.474 44.640 45.100 0.023 0.000 0.974 33 G HN 0.504 nan 8.290 nan 0.000 0.484 34 T N -0.171 114.564 114.554 0.302 0.000 2.900 34 T HA 0.436 4.786 4.350 -0.001 0.000 0.295 34 T C 0.729 175.658 174.700 0.381 0.000 1.044 34 T CA -0.728 61.575 62.100 0.337 0.000 0.995 34 T CB 1.513 70.528 68.868 0.245 0.000 1.072 34 T HN 0.376 nan 8.240 nan 0.000 0.473 35 R N 1.426 122.079 120.500 0.256 0.000 2.300 35 R HA 0.111 4.450 4.340 -0.001 0.000 0.199 35 R C -0.217 176.265 176.300 0.304 0.000 0.920 35 R CA -0.098 56.097 56.100 0.157 0.000 1.046 35 R CB 0.165 30.453 30.300 -0.020 0.000 0.984 35 R HN 0.541 nan 8.270 nan 0.000 0.493 36 D N 1.509 122.071 120.400 0.271 0.000 2.374 36 D HA 0.005 4.644 4.640 -0.001 0.000 0.240 36 D C 1.030 177.411 176.300 0.136 0.000 1.229 36 D CA -0.006 54.103 54.000 0.182 0.000 0.895 36 D CB 0.630 41.497 40.800 0.111 0.000 1.046 36 D HN -0.200 nan 8.370 nan 0.000 0.498 37 R N 2.203 122.761 120.500 0.098 0.000 2.241 37 R HA -0.103 4.236 4.340 -0.001 0.000 0.224 37 R C 1.396 177.590 176.300 -0.176 0.000 1.101 37 R CA 1.018 57.009 56.100 -0.182 0.000 0.995 37 R CB -0.059 30.185 30.300 -0.093 0.000 0.870 37 R HN 0.518 nan 8.270 nan 0.000 0.463 38 S N -0.439 115.218 115.700 -0.072 0.000 2.558 38 S HA -0.035 4.435 4.470 -0.001 0.000 0.217 38 S C 0.606 175.159 174.600 -0.078 0.000 0.975 38 S CA -0.346 57.811 58.200 -0.072 0.000 0.912 38 S CB 0.004 63.182 63.200 -0.036 0.000 0.776 38 S HN 0.148 nan 8.310 nan 0.000 0.526 39 D N 1.707 122.071 120.400 -0.061 0.000 2.525 39 D HA -0.028 4.611 4.640 -0.001 0.000 0.235 39 D C 0.486 176.708 176.300 -0.130 0.000 1.137 39 D CA 0.288 54.259 54.000 -0.049 0.000 0.868 39 D CB 0.751 41.569 40.800 0.030 0.000 1.180 39 D HN 0.253 nan 8.370 nan 0.000 0.465 40 Q N 2.376 122.038 119.800 -0.231 0.000 2.444 40 Q HA -0.055 4.285 4.340 -0.001 0.000 0.206 40 Q C 0.433 176.123 176.000 -0.515 0.000 0.948 40 Q CA 0.650 56.224 55.803 -0.380 0.000 0.946 40 Q CB 0.005 28.479 28.738 -0.439 0.000 1.027 40 Q HN 0.605 nan 8.270 nan 0.000 0.513 41 H N -0.521 118.533 119.070 -0.026 0.000 2.592 41 H HA 0.195 4.750 4.556 -0.001 0.000 0.279 41 H C 1.556 176.870 175.328 -0.023 0.000 1.089 41 H CA -0.082 55.952 56.048 -0.023 0.000 1.150 41 H CB 0.258 30.014 29.762 -0.010 0.000 1.575 41 H HN 0.191 nan 8.280 nan 0.000 0.547 42 I N -2.134 118.446 120.570 0.016 0.000 3.968 42 I HA 0.178 4.347 4.170 -0.001 0.000 0.328 42 I C -0.348 175.748 176.117 -0.036 0.000 1.290 42 I CA -0.317 60.989 61.300 0.011 0.000 1.163 42 I CB 0.295 38.291 38.000 -0.006 0.000 1.024 42 I HN -0.111 nan 8.210 nan 0.000 0.413 43 Q N 3.180 122.943 119.800 -0.062 0.000 2.307 43 Q HA 0.604 4.943 4.340 -0.001 0.000 0.259 43 Q C -0.945 175.024 176.000 -0.051 0.000 0.998 43 Q CA 0.552 56.316 55.803 -0.065 0.000 0.923 43 Q CB 1.209 29.900 28.738 -0.079 0.000 1.196 43 Q HN 0.444 nan 8.270 nan 0.000 0.416 44 L N 1.727 122.922 121.223 -0.046 0.000 2.362 44 L HA 0.569 4.908 4.340 -0.001 0.000 0.271 44 L C -0.350 176.495 176.870 -0.041 0.000 1.002 44 L CA -1.284 53.520 54.840 -0.060 0.000 0.818 44 L CB 1.812 43.820 42.059 -0.085 0.000 1.298 44 L HN 0.393 nan 8.230 nan 0.000 0.420 45 Q N 2.413 122.180 119.800 -0.054 0.000 2.348 45 Q HA 0.590 4.929 4.340 -0.001 0.000 0.265 45 Q C -1.576 174.415 176.000 -0.016 0.000 0.998 45 Q CA -0.302 55.487 55.803 -0.023 0.000 0.831 45 Q CB 1.529 30.244 28.738 -0.038 0.000 1.251 45 Q HN 0.460 nan 8.270 nan 0.000 0.456 46 L N 2.466 123.715 121.223 0.043 0.000 2.343 46 L HA 0.750 5.090 4.340 -0.001 0.000 0.275 46 L C -0.310 176.492 176.870 -0.113 0.000 1.056 46 L CA -0.000 54.846 54.840 0.011 0.000 0.804 46 L CB 1.930 44.070 42.059 0.135 0.000 1.203 46 L HN 0.852 nan 8.230 nan 0.000 0.440 47 S N 0.653 116.172 115.700 -0.302 0.000 2.546 47 S HA 0.916 5.385 4.470 -0.001 0.000 0.274 47 S C -0.923 173.332 174.600 -0.575 0.000 1.121 47 S CA -0.803 57.156 58.200 -0.402 0.000 0.887 47 S CB 1.736 64.912 63.200 -0.039 0.000 1.094 47 S HN 0.769 nan 8.310 nan 0.000 0.474 48 A N 1.496 123.982 122.820 -0.557 0.000 2.274 48 A HA 0.687 5.007 4.320 -0.001 0.000 0.309 48 A C 0.769 178.261 177.584 -0.154 0.000 1.226 48 A CA -0.570 51.268 52.037 -0.332 0.000 0.853 48 A CB 0.396 19.332 19.000 -0.106 0.000 1.146 48 A HN 0.831 nan 8.150 nan 0.000 0.518 49 E N 1.376 121.457 120.200 -0.199 0.000 2.024 49 E HA 0.084 4.433 4.350 -0.001 0.000 0.190 49 E C 0.385 176.941 176.600 -0.073 0.000 0.974 49 E CA 1.097 57.393 56.400 -0.173 0.000 0.810 49 E CB -0.031 29.468 29.700 -0.334 0.000 0.775 49 E HN 0.577 nan 8.360 nan 0.000 0.453 50 S N -0.369 115.298 115.700 -0.054 0.000 2.677 50 S HA 0.397 4.867 4.470 -0.001 0.000 0.304 50 S C -0.394 174.247 174.600 0.068 0.000 1.108 50 S CA -0.764 57.443 58.200 0.011 0.000 0.944 50 S CB 2.347 65.551 63.200 0.006 0.000 1.127 50 S HN -0.072 nan 8.310 nan 0.000 0.511 51 V N 2.138 122.128 119.914 0.128 0.000 2.557 51 V HA 0.323 4.442 4.120 -0.001 0.000 0.301 51 V C 1.457 177.695 176.094 0.240 0.000 1.026 51 V CA 1.570 63.988 62.300 0.197 0.000 1.137 51 V CB -0.181 31.801 31.823 0.265 0.000 0.917 51 V HN 1.305 nan 8.190 nan 0.000 0.484 52 G N 3.899 112.782 108.800 0.137 0.000 2.162 52 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 52 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 52 G C 0.061 175.025 174.900 0.107 0.000 0.976 52 G CA 0.308 45.449 45.100 0.069 0.000 0.655 52 G HN 0.690 nan 8.290 nan 0.000 0.533 53 E N -0.028 120.219 120.200 0.078 0.000 2.145 53 E HA 0.555 4.904 4.350 -0.001 0.000 0.270 53 E C 0.136 176.693 176.600 -0.072 0.000 0.906 53 E CA -0.336 56.069 56.400 0.009 0.000 0.761 53 E CB 2.286 31.958 29.700 -0.046 0.000 1.116 53 E HN 0.724 nan 8.360 nan 0.000 0.408 54 V N 0.622 120.519 119.914 -0.027 0.000 3.102 54 V HA 0.581 4.700 4.120 -0.001 0.000 0.312 54 V C -1.443 174.645 176.094 -0.009 0.000 1.135 54 V CA -0.827 61.423 62.300 -0.084 0.000 1.022 54 V CB 1.429 33.271 31.823 0.032 0.000 1.056 54 V HN 0.459 nan 8.190 nan 0.000 0.436 55 Y N 1.258 121.594 120.300 0.060 0.000 2.409 55 Y HA 0.764 5.314 4.550 -0.001 0.000 0.339 55 Y C 0.048 175.978 175.900 0.049 0.000 1.033 55 Y CA -1.598 56.587 58.100 0.143 0.000 1.094 55 Y CB 1.935 40.518 38.460 0.205 0.000 1.210 55 Y HN 0.582 nan 8.280 nan 0.000 0.456 56 I N 3.386 124.093 120.570 0.229 0.000 2.420 56 I HA 0.519 4.688 4.170 -0.001 0.000 0.282 56 I C -0.258 175.820 176.117 -0.065 0.000 1.019 56 I CA -0.560 60.729 61.300 -0.019 0.000 1.130 56 I CB 0.745 38.615 38.000 -0.215 0.000 1.262 56 I HN 0.612 nan 8.210 nan 0.000 0.454 57 K N 3.434 123.745 120.400 -0.147 0.000 2.259 57 K HA 0.659 4.979 4.320 -0.001 0.000 0.252 57 K C -0.101 176.384 176.600 -0.191 0.000 0.936 57 K CA -0.738 55.381 56.287 -0.280 0.000 0.810 57 K CB 1.927 34.105 32.500 -0.536 0.000 1.143 57 K HN 0.539 nan 8.250 nan 0.000 0.427 58 S N 1.089 116.685 115.700 -0.174 0.000 2.488 58 S HA 0.098 4.567 4.470 -0.001 0.000 0.278 58 S C 1.439 175.980 174.600 -0.098 0.000 1.259 58 S CA 0.348 58.490 58.200 -0.096 0.000 1.061 58 S CB -0.169 63.002 63.200 -0.048 0.000 0.910 58 S HN 0.966 nan 8.310 nan 0.000 0.491 59 T N 2.227 116.737 114.554 -0.074 0.000 2.904 59 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 59 T C 1.466 176.136 174.700 -0.050 0.000 1.059 59 T CA 1.121 63.179 62.100 -0.069 0.000 1.137 59 T CB -0.346 68.486 68.868 -0.059 0.000 0.879 59 T HN 0.643 nan 8.240 nan 0.000 0.467 60 E N 2.086 122.267 120.200 -0.031 0.000 2.046 60 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 60 E C 2.248 178.864 176.600 0.027 0.000 0.982 60 E CA 1.933 58.328 56.400 -0.009 0.000 0.800 60 E CB -0.453 29.238 29.700 -0.016 0.000 0.756 60 E HN 0.750 nan 8.360 nan 0.000 0.449 61 T N -4.683 109.892 114.554 0.034 0.000 2.985 61 T HA 0.348 4.698 4.350 -0.001 0.000 0.254 61 T C 1.493 176.176 174.700 -0.027 0.000 1.021 61 T CA 0.560 62.672 62.100 0.020 0.000 0.957 61 T CB 0.506 69.394 68.868 0.033 0.000 1.047 61 T HN 0.317 nan 8.240 nan 0.000 0.511 62 G N 1.372 110.127 108.800 -0.075 0.000 2.184 62 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 62 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 62 G C -0.060 174.723 174.900 -0.195 0.000 0.975 62 G CA 0.251 45.268 45.100 -0.139 0.000 0.642 62 G HN 0.701 nan 8.290 nan 0.000 0.536 63 Q N -0.595 119.135 119.800 -0.117 0.000 2.373 63 Q HA 0.498 4.838 4.340 -0.001 0.000 0.255 63 Q C -0.498 175.410 176.000 -0.153 0.000 0.980 63 Q CA -0.117 55.650 55.803 -0.060 0.000 0.882 63 Q CB 0.544 29.276 28.738 -0.009 0.000 1.249 63 Q HN 0.430 nan 8.270 nan 0.000 0.438 64 Y N 0.911 121.153 120.300 -0.097 0.000 2.342 64 Y HA 0.245 4.795 4.550 -0.001 0.000 0.334 64 Y C -0.029 175.802 175.900 -0.115 0.000 1.067 64 Y CA -0.868 57.166 58.100 -0.110 0.000 1.128 64 Y CB 0.766 39.130 38.460 -0.160 0.000 1.200 64 Y HN 0.505 nan 8.280 nan 0.000 0.464 65 L N 3.328 124.595 121.223 0.073 0.000 2.453 65 L HA 0.558 4.898 4.340 -0.001 0.000 0.272 65 L C -0.211 176.735 176.870 0.127 0.000 1.182 65 L CA 0.364 55.208 54.840 0.006 0.000 0.858 65 L CB -0.142 41.850 42.059 -0.110 0.000 1.120 65 L HN 0.751 nan 8.230 nan 0.000 0.474 66 A N 6.133 128.899 122.820 -0.090 0.000 2.606 66 A HA 0.683 5.003 4.320 -0.001 0.000 0.293 66 A C -1.222 176.377 177.584 0.025 0.000 1.082 66 A CA -0.676 51.295 52.037 -0.110 0.000 0.685 66 A CB 1.357 19.991 19.000 -0.609 0.000 1.284 66 A HN 0.754 nan 8.150 nan 0.000 0.408 67 M N 2.550 122.309 119.600 0.265 0.000 2.181 67 M HA 0.410 4.889 4.480 -0.001 0.000 0.323 67 M C -0.774 175.802 176.300 0.460 0.000 1.004 67 M CA -0.613 54.919 55.300 0.387 0.000 0.941 67 M CB 1.042 33.910 32.600 0.446 0.000 1.579 67 M HN 0.963 nan 8.290 nan 0.000 0.427 68 D N 2.220 122.901 120.400 0.469 0.000 2.393 68 D HA 0.025 4.665 4.640 -0.001 0.000 0.246 68 D C 0.766 177.247 176.300 0.302 0.000 1.275 68 D CA -0.154 54.054 54.000 0.348 0.000 0.979 68 D CB 0.338 41.215 40.800 0.129 0.000 1.101 68 D HN 0.596 nan 8.370 nan 0.000 0.505 69 T N -1.587 113.115 114.554 0.246 0.000 2.849 69 T HA -0.143 4.206 4.350 -0.001 0.000 0.270 69 T C 0.607 175.433 174.700 0.211 0.000 1.066 69 T CA 1.305 63.554 62.100 0.248 0.000 1.130 69 T CB -0.418 68.557 68.868 0.178 0.000 0.864 69 T HN 0.340 nan 8.240 nan 0.000 0.481 70 D N -0.395 120.072 120.400 0.111 0.000 2.340 70 D HA 0.272 4.912 4.640 -0.001 0.000 0.217 70 D C 1.386 177.570 176.300 -0.194 0.000 1.081 70 D CA 0.656 54.664 54.000 0.014 0.000 0.842 70 D CB 0.183 40.979 40.800 -0.006 0.000 0.934 70 D HN 0.528 nan 8.370 nan 0.000 0.511 71 G N 1.028 109.702 108.800 -0.211 0.000 2.143 71 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 71 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 71 G C 0.241 175.031 174.900 -0.184 0.000 0.981 71 G CA -0.168 44.629 45.100 -0.505 0.000 0.665 71 G HN 0.317 nan 8.290 nan 0.000 0.528 72 L N 0.556 121.765 121.223 -0.024 0.000 2.312 72 L HA 0.549 4.889 4.340 -0.001 0.000 0.281 72 L C 1.065 178.042 176.870 0.179 0.000 1.070 72 L CA -0.888 53.978 54.840 0.043 0.000 0.805 72 L CB 1.206 43.286 42.059 0.035 0.000 1.174 72 L HN 0.008 nan 8.230 nan 0.000 0.434 73 L N 3.963 125.271 121.223 0.142 0.000 2.349 73 L HA 0.340 4.680 4.340 -0.001 0.000 0.275 73 L C -0.574 176.430 176.870 0.224 0.000 1.115 73 L CA -0.281 54.656 54.840 0.163 0.000 0.820 73 L CB 0.550 42.647 42.059 0.063 0.000 1.135 73 L HN 0.514 nan 8.230 nan 0.000 0.445 74 Y N 0.544 120.889 120.300 0.075 0.000 2.625 74 Y HA 0.734 5.284 4.550 -0.001 0.000 0.338 74 Y C -0.218 175.723 175.900 0.067 0.000 1.123 74 Y CA -1.483 56.650 58.100 0.054 0.000 1.046 74 Y CB 1.257 39.746 38.460 0.049 0.000 1.299 74 Y HN 0.452 nan 8.280 nan 0.000 0.464 75 G N 1.284 110.143 108.800 0.098 0.000 2.327 75 G HA2 0.433 4.392 3.960 -0.001 0.000 0.302 75 G HA3 0.433 4.392 3.960 -0.001 0.000 0.302 75 G C -1.015 173.953 174.900 0.113 0.000 1.113 75 G CA -0.518 44.590 45.100 0.013 0.000 0.921 75 G HN 0.690 nan 8.290 nan 0.000 0.425 76 S N 1.398 117.101 115.700 0.005 0.000 2.508 76 S HA 0.229 4.699 4.470 -0.001 0.000 0.284 76 S C 1.198 175.897 174.600 0.165 0.000 1.192 76 S CA -0.690 57.597 58.200 0.145 0.000 1.070 76 S CB 1.335 64.571 63.200 0.060 0.000 1.004 76 S HN 0.567 nan 8.310 nan 0.000 0.493 77 Q N 1.743 121.629 119.800 0.143 0.000 2.172 77 Q HA 0.030 4.370 4.340 -0.001 0.000 0.200 77 Q C 0.829 176.908 176.000 0.131 0.000 0.964 77 Q CA 0.953 56.829 55.803 0.121 0.000 0.855 77 Q CB -0.281 28.504 28.738 0.078 0.000 0.918 77 Q HN 0.873 nan 8.270 nan 0.000 0.444 78 T N -1.026 113.551 114.554 0.039 0.000 2.907 78 T HA 0.526 4.875 4.350 -0.001 0.000 0.292 78 T C -2.864 171.585 174.700 -0.419 0.000 1.043 78 T CA -2.335 59.696 62.100 -0.115 0.000 1.003 78 T CB 2.456 71.278 68.868 -0.076 0.000 1.084 78 T HN -0.191 nan 8.240 nan 0.000 0.483 79 P HA 0.312 nan 4.420 nan 0.000 0.276 79 P C -1.023 176.034 177.300 -0.406 0.000 1.243 79 P CA -0.185 62.283 63.100 -1.053 0.000 0.768 79 P CB 0.374 31.298 31.700 -1.294 0.000 0.856 80 N N 0.417 118.972 118.700 -0.242 0.000 2.902 80 N HA 0.131 4.871 4.740 -0.001 0.000 0.268 80 N C 0.844 176.334 175.510 -0.033 0.000 1.450 80 N CA -0.950 52.048 53.050 -0.088 0.000 0.819 80 N CB 0.344 38.809 38.487 -0.038 0.000 1.540 80 N HN 0.351 nan 8.380 nan 0.000 0.545 81 E N -0.637 119.544 120.200 -0.032 0.000 2.267 81 E HA -0.226 4.123 4.350 -0.001 0.000 0.197 81 E C 0.277 176.822 176.600 -0.092 0.000 0.998 81 E CA 1.315 57.680 56.400 -0.059 0.000 0.830 81 E CB -0.271 29.384 29.700 -0.074 0.000 0.751 81 E HN 0.709 nan 8.360 nan 0.000 0.491 82 E N -0.321 119.854 120.200 -0.042 0.000 2.481 82 E HA -0.016 4.334 4.350 -0.001 0.000 0.195 82 E C 1.286 177.796 176.600 -0.150 0.000 1.047 82 E CA 0.452 56.831 56.400 -0.036 0.000 0.867 82 E CB 0.155 29.948 29.700 0.155 0.000 0.858 82 E HN 0.392 nan 8.360 nan 0.000 0.513 83 C N 0.585 119.828 119.300 -0.095 0.000 2.696 83 C HA 0.206 4.666 4.460 -0.001 0.000 0.264 83 C C 0.959 175.957 174.990 0.013 0.000 1.288 83 C CA -0.470 58.564 59.018 0.027 0.000 1.717 83 C CB -0.742 27.049 27.740 0.085 0.000 1.893 83 C HN 0.226 nan 8.230 nan 0.000 0.577 84 L N 1.022 122.102 121.223 -0.238 0.000 2.305 84 L HA 0.455 4.794 4.340 -0.001 0.000 0.281 84 L C -0.620 175.929 176.870 -0.534 0.000 1.085 84 L CA 0.222 54.899 54.840 -0.271 0.000 0.813 84 L CB 0.438 42.354 42.059 -0.238 0.000 1.157 84 L HN 0.115 nan 8.230 nan 0.000 0.436 85 F N 2.692 122.666 119.950 0.041 0.000 2.563 85 F HA 0.493 5.019 4.527 -0.000 0.000 0.316 85 F C -0.228 175.629 175.800 0.095 0.000 1.076 85 F CA -0.764 57.297 58.000 0.103 0.000 0.921 85 F CB 1.625 40.748 39.000 0.205 0.000 1.209 85 F HN 0.138 nan 8.300 nan 0.000 0.462 86 L N 2.306 123.681 121.223 0.253 0.000 2.268 86 L HA 0.328 4.668 4.340 -0.001 0.000 0.289 86 L C 0.048 176.984 176.870 0.111 0.000 1.064 86 L CA -0.268 54.662 54.840 0.149 0.000 0.824 86 L CB 0.724 42.842 42.059 0.098 0.000 1.202 86 L HN 0.643 nan 8.230 nan 0.000 0.433 87 E N 5.331 125.568 120.200 0.062 0.000 2.152 87 E HA 0.293 4.643 4.350 -0.001 0.000 0.285 87 E C -0.762 175.748 176.600 -0.149 0.000 1.043 87 E CA -0.628 55.672 56.400 -0.167 0.000 0.839 87 E CB 0.670 30.381 29.700 0.018 0.000 1.069 87 E HN 0.456 nan 8.360 nan 0.000 0.399 88 R N 3.145 123.536 120.500 -0.182 0.000 2.867 88 R HA 0.393 4.733 4.340 -0.001 0.000 0.268 88 R C -0.726 175.548 176.300 -0.044 0.000 1.014 88 R CA -1.154 54.901 56.100 -0.075 0.000 0.946 88 R CB 1.020 31.347 30.300 0.044 0.000 1.208 88 R HN 0.529 nan 8.270 nan 0.000 0.477 89 L N 1.112 122.328 121.223 -0.011 0.000 2.395 89 L HA 0.338 4.677 4.340 -0.001 0.000 0.269 89 L C -0.349 176.582 176.870 0.102 0.000 1.133 89 L CA 0.297 55.156 54.840 0.030 0.000 0.812 89 L CB 0.698 42.764 42.059 0.011 0.000 1.125 89 L HN 0.589 nan 8.230 nan 0.000 0.452 90 E N 2.294 122.587 120.200 0.155 0.000 2.331 90 E HA 0.324 4.674 4.350 -0.001 0.000 0.275 90 E C -0.852 175.901 176.600 0.256 0.000 0.895 90 E CA -0.293 56.230 56.400 0.204 0.000 0.753 90 E CB 1.206 31.036 29.700 0.216 0.000 1.216 90 E HN 0.608 nan 8.360 nan 0.000 0.434 91 E N 2.612 122.935 120.200 0.205 0.000 2.539 91 E HA -0.336 4.013 4.350 -0.001 0.000 0.253 91 E C -0.644 176.062 176.600 0.176 0.000 1.145 91 E CA 0.779 57.301 56.400 0.204 0.000 0.738 91 E CB -1.664 28.208 29.700 0.286 0.000 1.308 91 E HN 0.796 nan 8.360 nan 0.000 0.409 92 N N -2.054 116.724 118.700 0.131 0.000 2.693 92 N HA -0.284 4.456 4.740 -0.001 0.000 0.249 92 N C 0.332 175.916 175.510 0.124 0.000 1.119 92 N CA 1.652 54.759 53.050 0.094 0.000 0.717 92 N CB -0.799 37.724 38.487 0.060 0.000 1.071 92 N HN 0.655 nan 8.380 nan 0.000 0.555 93 H N -2.741 116.310 119.070 -0.031 0.000 1.801 93 H HA 0.234 4.790 4.556 -0.001 0.000 0.144 93 H C -0.317 174.892 175.328 -0.198 0.000 1.031 93 H CA 0.205 56.140 56.048 -0.187 0.000 0.932 93 H CB 0.226 29.750 29.762 -0.397 0.000 0.732 93 H HN 0.156 nan 8.280 nan 0.000 0.326 94 Y N 0.958 121.247 120.300 -0.017 0.000 2.340 94 Y HA 0.377 4.927 4.550 -0.001 0.000 0.327 94 Y C 0.197 176.094 175.900 -0.006 0.000 1.321 94 Y CA -0.548 57.522 58.100 -0.051 0.000 1.433 94 Y CB 0.399 38.879 38.460 0.033 0.000 1.373 94 Y HN 0.173 nan 8.280 nan 0.000 0.538 95 N N -0.208 118.643 118.700 0.251 0.000 2.399 95 N HA 0.420 5.160 4.740 -0.001 0.000 0.295 95 N C -1.042 174.537 175.510 0.115 0.000 1.048 95 N CA -0.669 52.442 53.050 0.101 0.000 0.886 95 N CB 1.527 40.100 38.487 0.142 0.000 1.185 95 N HN 0.620 nan 8.380 nan 0.000 0.487 96 T N -1.324 113.165 114.554 -0.108 0.000 2.908 96 T HA 0.618 4.968 4.350 -0.001 0.000 0.290 96 T C -1.139 173.362 174.700 -0.332 0.000 1.034 96 T CA -0.624 61.502 62.100 0.043 0.000 1.010 96 T CB 0.873 69.882 68.868 0.236 0.000 1.068 96 T HN 0.273 nan 8.240 nan 0.000 0.481 97 Y N 0.786 121.252 120.300 0.277 0.000 2.332 97 Y HA 0.591 5.140 4.550 -0.001 0.000 0.326 97 Y C -0.231 175.819 175.900 0.250 0.000 0.978 97 Y CA -1.116 57.090 58.100 0.178 0.000 1.205 97 Y CB 1.223 39.626 38.460 -0.095 0.000 1.131 97 Y HN 0.597 nan 8.280 nan 0.000 0.462 98 I N 1.993 122.729 120.570 0.277 0.000 2.392 98 I HA 0.247 4.417 4.170 -0.001 0.000 0.295 98 I C 0.326 176.602 176.117 0.265 0.000 0.985 98 I CA -0.698 60.643 61.300 0.068 0.000 1.221 98 I CB 1.703 39.554 38.000 -0.248 0.000 1.366 98 I HN 0.531 nan 8.210 nan 0.000 0.467 99 S N 5.833 121.674 115.700 0.234 0.000 2.509 99 S HA 0.003 4.472 4.470 -0.001 0.000 0.287 99 S C 1.226 175.771 174.600 -0.091 0.000 1.248 99 S CA -0.124 58.114 58.200 0.063 0.000 1.089 99 S CB 0.263 63.618 63.200 0.260 0.000 0.900 99 S HN 0.748 nan 8.310 nan 0.000 0.496 100 K N 4.566 124.836 120.400 -0.216 0.000 2.026 100 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 100 K C 2.048 178.519 176.600 -0.215 0.000 1.048 100 K CA 1.819 58.002 56.287 -0.174 0.000 0.929 100 K CB -0.285 32.110 32.500 -0.175 0.000 0.713 100 K HN 0.670 nan 8.250 nan 0.000 0.439 101 K N 0.055 120.281 120.400 -0.290 0.000 2.113 101 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 101 K C 0.877 177.099 176.600 -0.630 0.000 1.047 101 K CA 1.682 57.703 56.287 -0.442 0.000 0.928 101 K CB -0.022 32.169 32.500 -0.515 0.000 0.716 101 K HN 0.380 nan 8.250 nan 0.000 0.446 102 H N -0.961 117.969 119.070 -0.233 0.000 2.469 102 H HA 0.322 4.877 4.556 -0.001 0.000 0.286 102 H C 1.080 176.191 175.328 -0.361 0.000 1.106 102 H CA 0.371 56.171 56.048 -0.413 0.000 1.055 102 H CB 0.659 30.004 29.762 -0.694 0.000 1.618 102 H HN 0.309 nan 8.280 nan 0.000 0.559 103 A N 1.765 124.480 122.820 -0.175 0.000 1.917 103 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 103 A C 2.369 179.876 177.584 -0.128 0.000 1.182 103 A CA 1.880 53.835 52.037 -0.137 0.000 0.633 103 A CB -0.092 18.848 19.000 -0.100 0.000 0.819 103 A HN 0.455 nan 8.150 nan 0.000 0.448 104 E N 0.845 120.964 120.200 -0.135 0.000 2.265 104 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 104 E C 1.286 177.826 176.600 -0.100 0.000 0.996 104 E CA 1.621 57.964 56.400 -0.095 0.000 0.832 104 E CB -0.455 29.191 29.700 -0.092 0.000 0.756 104 E HN 0.701 nan 8.360 nan 0.000 0.491 105 K N 0.225 120.496 120.400 -0.215 0.000 2.404 105 K HA 0.061 4.381 4.320 -0.001 0.000 0.194 105 K C -0.213 176.374 176.600 -0.023 0.000 1.023 105 K CA 0.218 56.369 56.287 -0.227 0.000 1.094 105 K CB 0.026 32.105 32.500 -0.701 0.000 0.841 105 K HN -0.029 nan 8.250 nan 0.000 0.523 106 N N 0.361 119.029 118.700 -0.053 0.000 2.756 106 N HA -0.143 4.596 4.740 -0.001 0.000 0.248 106 N C -1.639 173.941 175.510 0.117 0.000 1.062 106 N CA 0.728 53.750 53.050 -0.047 0.000 0.696 106 N CB -1.396 37.194 38.487 0.172 0.000 0.946 106 N HN 0.235 nan 8.380 nan 0.000 0.548 107 W N 0.661 121.859 121.300 -0.170 0.000 2.331 107 W HA 0.517 5.176 4.660 -0.001 0.000 0.306 107 W C 0.497 176.946 176.519 -0.117 0.000 1.162 107 W CA -0.538 56.785 57.345 -0.038 0.000 1.232 107 W CB -0.273 29.201 29.460 0.022 0.000 1.235 107 W HN -0.010 nan 8.180 nan 0.000 0.479 108 F N 1.118 121.208 119.950 0.233 0.000 2.541 108 F HA 0.518 5.045 4.527 -0.001 0.000 0.331 108 F C 0.331 176.234 175.800 0.171 0.000 1.057 108 F CA -1.399 56.711 58.000 0.183 0.000 0.975 108 F CB 0.589 39.631 39.000 0.070 0.000 1.246 108 F HN -0.281 nan 8.300 nan 0.000 0.484 109 V N 1.304 121.451 119.914 0.388 0.000 2.530 109 V HA 0.658 4.777 4.120 -0.001 0.000 0.282 109 V C 0.301 176.595 176.094 0.335 0.000 1.048 109 V CA -0.029 62.389 62.300 0.197 0.000 0.997 109 V CB 0.583 32.350 31.823 -0.093 0.000 0.987 109 V HN 0.871 nan 8.190 nan 0.000 0.477 110 G N 4.397 113.338 108.800 0.234 0.000 2.718 110 G HA2 0.666 4.626 3.960 -0.001 0.000 0.295 110 G HA3 0.666 4.626 3.960 -0.001 0.000 0.295 110 G C -1.785 173.169 174.900 0.091 0.000 1.421 110 G CA -0.686 44.526 45.100 0.187 0.000 0.902 110 G HN 0.571 nan 8.290 nan 0.000 0.501 111 L N 1.228 122.446 121.223 -0.008 0.000 2.362 111 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 111 L C 0.375 177.156 176.870 -0.149 0.000 0.998 111 L CA -0.898 53.897 54.840 -0.076 0.000 0.820 111 L CB 2.285 44.305 42.059 -0.065 0.000 1.270 111 L HN 0.417 nan 8.230 nan 0.000 0.415 112 K N 1.817 122.130 120.400 -0.146 0.000 2.120 112 K HA 0.202 4.521 4.320 -0.001 0.000 0.245 112 K C 0.735 177.262 176.600 -0.123 0.000 1.024 112 K CA -0.547 55.659 56.287 -0.134 0.000 0.906 112 K CB 0.924 33.356 32.500 -0.114 0.000 1.051 112 K HN 0.447 nan 8.250 nan 0.000 0.491 113 K N 1.065 121.420 120.400 -0.075 0.000 2.211 113 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 113 K C 1.220 177.858 176.600 0.062 0.000 1.047 113 K CA 1.615 57.899 56.287 -0.006 0.000 0.935 113 K CB -0.236 32.253 32.500 -0.019 0.000 0.728 113 K HN 0.549 nan 8.250 nan 0.000 0.452 114 N N 0.076 118.753 118.700 -0.037 0.000 2.461 114 N HA -0.020 4.720 4.740 -0.001 0.000 0.188 114 N C 0.991 176.373 175.510 -0.214 0.000 1.134 114 N CA 0.961 53.986 53.050 -0.041 0.000 0.878 114 N CB 0.356 38.818 38.487 -0.041 0.000 0.972 114 N HN 0.273 nan 8.380 nan 0.000 0.456 115 G N -0.634 107.818 108.800 -0.579 0.000 2.176 115 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.253 115 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.253 115 G C 0.037 174.696 174.900 -0.402 0.000 0.979 115 G CA 0.447 44.942 45.100 -1.008 0.000 0.641 115 G HN 0.886 nan 8.290 nan 0.000 0.530 116 S N -0.269 115.287 115.700 -0.239 0.000 2.586 116 S HA 0.730 5.200 4.470 -0.001 0.000 0.274 116 S C 0.629 175.160 174.600 -0.115 0.000 1.281 116 S CA -0.104 58.014 58.200 -0.138 0.000 1.035 116 S CB 2.162 65.305 63.200 -0.096 0.000 0.962 116 S HN 1.815 nan 8.310 nan 0.000 0.512 117 V N 0.158 120.028 119.914 -0.074 0.000 2.775 117 V HA 0.490 4.610 4.120 -0.001 0.000 0.299 117 V C 0.106 176.167 176.094 -0.056 0.000 1.062 117 V CA -0.802 61.470 62.300 -0.048 0.000 1.063 117 V CB 0.064 31.875 31.823 -0.021 0.000 0.994 117 V HN 0.931 nan 8.190 nan 0.000 0.483 118 K N 2.589 122.958 120.400 -0.051 0.000 2.174 118 K HA 0.397 4.716 4.320 -0.001 0.000 0.275 118 K C 0.096 176.642 176.600 -0.089 0.000 1.015 118 K CA -0.657 55.586 56.287 -0.075 0.000 0.933 118 K CB 1.044 33.495 32.500 -0.081 0.000 1.025 118 K HN 0.792 nan 8.250 nan 0.000 0.463 119 R N 1.128 121.546 120.500 -0.136 0.000 2.438 119 R HA 0.035 4.375 4.340 -0.001 0.000 0.287 119 R C 1.295 177.391 176.300 -0.340 0.000 1.077 119 R CA 0.295 56.263 56.100 -0.220 0.000 1.034 119 R CB 0.727 30.891 30.300 -0.226 0.000 0.993 119 R HN 0.923 nan 8.270 nan 0.000 0.459 120 G N 4.990 113.466 108.800 -0.540 0.000 2.649 120 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.220 120 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.220 120 G C -0.995 173.322 174.900 -0.972 0.000 1.189 120 G CA 0.567 45.171 45.100 -0.826 0.000 0.777 120 G HN 0.602 nan 8.290 nan 0.000 0.602 121 P HA -0.039 nan 4.420 nan 0.000 0.223 121 P C 1.514 178.741 177.300 -0.121 0.000 1.144 121 P CA 0.774 63.628 63.100 -0.409 0.000 0.783 121 P CB 0.079 31.638 31.700 -0.235 0.000 0.771 122 R N -0.666 119.730 120.500 -0.173 0.000 2.300 122 R HA 0.126 4.465 4.340 -0.001 0.000 0.199 122 R C 1.162 177.407 176.300 -0.092 0.000 0.920 122 R CA 0.440 56.490 56.100 -0.084 0.000 1.046 122 R CB -1.301 28.934 30.300 -0.109 0.000 0.984 122 R HN 0.308 nan 8.270 nan 0.000 0.493 123 T N -0.412 114.107 114.554 -0.059 0.000 2.927 123 T HA 0.509 4.859 4.350 -0.001 0.000 0.281 123 T C 0.062 174.809 174.700 0.079 0.000 0.998 123 T CA -0.559 61.499 62.100 -0.071 0.000 1.019 123 T CB 1.631 70.566 68.868 0.112 0.000 1.061 123 T HN 0.474 nan 8.240 nan 0.000 0.518 124 H N -1.323 117.774 119.070 0.045 0.000 2.984 124 H HA 0.194 4.750 4.556 -0.001 0.000 0.298 124 H C -1.773 173.441 175.328 -0.190 0.000 1.378 124 H CA -1.055 55.049 56.048 0.093 0.000 1.241 124 H CB -0.087 29.761 29.762 0.144 0.000 1.894 124 H HN 0.545 nan 8.280 nan 0.000 0.511 125 Y N 0.736 121.159 120.300 0.205 0.000 2.702 125 Y HA 0.241 4.791 4.550 -0.001 0.000 0.336 125 Y C 1.816 177.777 175.900 0.101 0.000 1.235 125 Y CA 2.825 60.937 58.100 0.021 0.000 1.492 125 Y CB 0.417 38.984 38.460 0.179 0.000 1.308 125 Y HN 1.053 nan 8.280 nan 0.000 0.589 126 G N 1.574 110.482 108.800 0.180 0.000 2.213 126 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.236 126 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.236 126 G C 0.146 175.065 174.900 0.033 0.000 0.991 126 G CA -0.145 45.025 45.100 0.116 0.000 0.629 126 G HN 0.555 nan 8.290 nan 0.000 0.517 127 Q N 0.006 119.766 119.800 -0.065 0.000 2.312 127 Q HA 0.504 4.843 4.340 -0.001 0.000 0.236 127 Q C 1.044 176.905 176.000 -0.232 0.000 0.965 127 Q CA -0.520 55.175 55.803 -0.180 0.000 0.894 127 Q CB 0.768 29.288 28.738 -0.363 0.000 1.225 127 Q HN 0.055 nan 8.270 nan 0.000 0.478 128 K N 0.703 120.967 120.400 -0.227 0.000 2.186 128 K HA 0.004 4.324 4.320 -0.001 0.000 0.202 128 K C 1.772 178.157 176.600 -0.358 0.000 1.052 128 K CA 0.917 57.034 56.287 -0.284 0.000 0.965 128 K CB -0.280 32.086 32.500 -0.222 0.000 0.746 128 K HN 0.676 nan 8.250 nan 0.000 0.457 129 A N 2.272 124.905 122.820 -0.311 0.000 2.032 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.221 129 A C 2.058 179.422 177.584 -0.366 0.000 1.165 129 A CA 1.536 53.382 52.037 -0.318 0.000 0.645 129 A CB -0.804 18.055 19.000 -0.234 0.000 0.807 129 A HN 0.472 nan 8.150 nan 0.000 0.453 130 I N -2.965 117.399 120.570 -0.344 0.000 3.578 130 I HA 0.233 4.403 4.170 -0.001 0.000 0.295 130 I C -0.151 175.835 176.117 -0.218 0.000 1.280 130 I CA -0.091 61.077 61.300 -0.220 0.000 1.347 130 I CB -0.207 37.545 38.000 -0.413 0.000 1.051 130 I HN 0.033 nan 8.210 nan 0.000 0.460 131 L N 2.074 123.008 121.223 -0.482 0.000 2.281 131 L HA 0.428 4.767 4.340 -0.001 0.000 0.285 131 L C -0.907 175.623 176.870 -0.567 0.000 1.074 131 L CA -0.101 54.444 54.840 -0.492 0.000 0.817 131 L CB 0.368 41.858 42.059 -0.949 0.000 1.168 131 L HN 0.004 nan 8.230 nan 0.000 0.434 132 F N 3.465 123.471 119.950 0.093 0.000 2.561 132 F HA 0.575 5.101 4.527 -0.001 0.000 0.321 132 F C -0.365 175.622 175.800 0.312 0.000 1.065 132 F CA -0.852 57.265 58.000 0.195 0.000 0.934 132 F CB 1.910 41.055 39.000 0.241 0.000 1.215 132 F HN 0.141 nan 8.300 nan 0.000 0.471 133 L N 4.474 126.003 121.223 0.509 0.000 2.343 133 L HA 0.536 4.875 4.340 -0.001 0.000 0.278 133 L C -2.536 174.538 176.870 0.340 0.000 0.996 133 L CA -2.968 52.084 54.840 0.354 0.000 0.831 133 L CB 1.608 43.887 42.059 0.366 0.000 1.232 133 L HN 0.221 nan 8.230 nan 0.000 0.413 134 P HA 0.350 nan 4.420 nan 0.000 0.287 134 P C -0.982 176.408 177.300 0.151 0.000 1.294 134 P CA -0.189 63.034 63.100 0.204 0.000 0.776 134 P CB 0.784 32.579 31.700 0.159 0.000 0.889 135 L N 5.633 126.956 121.223 0.167 0.000 2.330 135 L HA 0.569 4.908 4.340 -0.001 0.000 0.271 135 L C -2.236 174.673 176.870 0.064 0.000 1.013 135 L CA -2.933 51.974 54.840 0.111 0.000 0.816 135 L CB 1.866 44.012 42.059 0.145 0.000 1.287 135 L HN 0.111 nan 8.230 nan 0.000 0.435 136 P HA 0.069 nan 4.420 nan 0.000 0.272 136 P C -0.415 176.876 177.300 -0.015 0.000 1.223 136 P CA -0.290 62.815 63.100 0.008 0.000 0.784 136 P CB 0.705 32.405 31.700 -0.000 0.000 0.923 137 V N 0.000 119.897 119.914 -0.028 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 137 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556