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 1jt7_1_D DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG LKKNGSCKRG 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 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.022 58.000 0.036 0.000 1.383 1 F CB 0.000 39.016 39.000 0.026 0.000 1.145 2 N N 3.300 121.999 118.700 -0.000 0.000 2.411 2 N HA 0.418 5.159 4.740 0.002 0.000 0.259 2 N C -0.468 174.957 175.510 -0.143 0.000 1.103 2 N CA 0.164 53.185 53.050 -0.047 0.000 0.954 2 N CB 1.473 39.964 38.487 0.007 0.000 1.085 2 N HN 0.294 nan 8.380 nan 0.000 0.485 3 L N 3.560 124.665 121.223 -0.198 0.000 2.344 3 L HA 0.558 4.899 4.340 0.002 0.000 0.272 3 L C -1.937 174.864 176.870 -0.115 0.000 1.035 3 L CA -1.851 52.862 54.840 -0.211 0.000 0.807 3 L CB 1.310 43.196 42.059 -0.288 0.000 1.237 3 L HN 0.250 nan 8.230 nan 0.000 0.442 4 P HA 0.390 nan 4.420 nan 0.000 0.279 4 P C -2.645 174.610 177.300 -0.075 0.000 1.252 4 P CA -1.500 61.555 63.100 -0.074 0.000 0.811 4 P CB -0.084 31.576 31.700 -0.066 0.000 1.035 5 P HA 0.552 nan 4.420 nan 0.000 0.276 5 P C 0.020 177.265 177.300 -0.093 0.000 1.252 5 P CA 0.144 63.200 63.100 -0.072 0.000 0.802 5 P CB 0.474 32.142 31.700 -0.053 0.000 1.035 6 G N 0.330 109.057 108.800 -0.120 0.000 2.347 6 G HA2 0.307 4.268 3.960 0.002 0.000 0.341 6 G HA3 0.307 4.268 3.960 0.002 0.000 0.341 6 G C -1.724 173.006 174.900 -0.284 0.000 1.287 6 G CA -0.430 44.573 45.100 -0.162 0.000 0.984 6 G HN 1.017 nan 8.290 nan 0.000 0.526 7 N N -2.681 115.815 118.700 -0.339 0.000 2.610 7 N HA 0.626 5.368 4.740 0.002 0.000 0.264 7 N C -0.424 174.819 175.510 -0.445 0.000 1.348 7 N CA -0.987 51.794 53.050 -0.450 0.000 0.819 7 N CB 1.060 39.435 38.487 -0.186 0.000 1.521 7 N HN 0.478 nan 8.380 nan 0.000 0.497 8 Y N -0.097 120.233 120.300 0.049 0.000 2.493 8 Y HA 0.366 4.917 4.550 0.002 0.000 0.275 8 Y C 1.410 177.340 175.900 0.049 0.000 1.183 8 Y CA -0.551 57.583 58.100 0.058 0.000 1.258 8 Y CB 0.036 38.539 38.460 0.071 0.000 1.108 8 Y HN 0.435 nan 8.280 nan 0.000 0.521 9 K N 0.927 121.394 120.400 0.113 0.000 2.009 9 K HA -0.123 4.198 4.320 0.002 0.000 0.210 9 K C 0.498 177.144 176.600 0.075 0.000 1.049 9 K CA 1.205 57.544 56.287 0.086 0.000 0.929 9 K CB -0.096 32.432 32.500 0.047 0.000 0.714 9 K HN 0.190 nan 8.250 nan 0.000 0.440 10 K N 0.897 121.335 120.400 0.062 0.000 2.123 10 K HA 0.244 4.566 4.320 0.002 0.000 0.248 10 K C -2.532 174.109 176.600 0.069 0.000 0.969 10 K CA -2.290 54.027 56.287 0.049 0.000 0.882 10 K CB 1.045 33.562 32.500 0.028 0.000 1.080 10 K HN -0.144 nan 8.250 nan 0.000 0.441 11 P HA 0.161 nan 4.420 nan 0.000 0.272 11 P C -1.241 176.099 177.300 0.066 0.000 1.240 11 P CA -0.365 62.768 63.100 0.055 0.000 0.791 11 P CB 0.647 32.348 31.700 0.002 0.000 0.978 12 K N 0.200 120.664 120.400 0.107 0.000 2.495 12 K HA 0.604 4.926 4.320 0.002 0.000 0.268 12 K C -0.747 175.964 176.600 0.185 0.000 1.008 12 K CA -0.863 55.501 56.287 0.128 0.000 0.882 12 K CB 1.499 34.094 32.500 0.160 0.000 1.443 12 K HN 0.248 nan 8.250 nan 0.000 0.447 13 L N 1.630 122.965 121.223 0.188 0.000 2.344 13 L HA 0.523 4.864 4.340 0.002 0.000 0.272 13 L C -0.657 176.438 176.870 0.375 0.000 1.035 13 L CA -1.012 53.993 54.840 0.276 0.000 0.807 13 L CB 0.806 42.970 42.059 0.174 0.000 1.237 13 L HN 0.330 nan 8.230 nan 0.000 0.442 14 L N 2.677 124.171 121.223 0.451 0.000 2.337 14 L HA 0.333 4.675 4.340 0.002 0.000 0.269 14 L C -1.015 176.222 176.870 0.612 0.000 1.018 14 L CA -0.476 54.602 54.840 0.396 0.000 0.876 14 L CB 0.937 42.994 42.059 -0.004 0.000 1.236 14 L HN 0.431 nan 8.230 nan 0.000 0.436 15 Y N 3.410 123.987 120.300 0.462 0.000 2.336 15 Y HA 0.276 4.828 4.550 0.003 0.000 0.335 15 Y C -0.105 175.836 175.900 0.069 0.000 1.046 15 Y CA -0.451 57.796 58.100 0.245 0.000 1.198 15 Y CB 1.144 39.714 38.460 0.184 0.000 1.182 15 Y HN 0.561 nan 8.280 nan 0.000 0.502 16 C N 7.148 125.955 119.300 -0.821 0.000 2.239 16 C HA 0.288 4.749 4.460 0.002 0.000 0.325 16 C C 1.492 175.836 174.990 -1.076 0.000 1.231 16 C CA 0.184 58.610 59.018 -0.986 0.000 1.652 16 C CB -1.183 26.038 27.740 -0.865 0.000 2.284 16 C HN 1.073 nan 8.230 nan 0.000 0.499 17 S N 4.443 119.690 115.700 -0.755 0.000 2.419 17 S HA -0.186 4.285 4.470 0.002 0.000 0.233 17 S C 1.733 176.132 174.600 -0.334 0.000 1.016 17 S CA 1.679 59.622 58.200 -0.428 0.000 0.974 17 S CB -0.492 62.648 63.200 -0.100 0.000 0.786 17 S HN 0.880 nan 8.310 nan 0.000 0.492 18 N N 2.851 121.332 118.700 -0.366 0.000 2.036 18 N HA -0.105 4.637 4.740 0.002 0.000 0.199 18 N C 1.532 176.943 175.510 -0.165 0.000 1.036 18 N CA 2.256 55.156 53.050 -0.249 0.000 0.870 18 N CB -1.045 37.287 38.487 -0.258 0.000 1.055 18 N HN 0.551 nan 8.380 nan 0.000 0.436 19 G N -3.040 105.681 108.800 -0.131 0.000 3.192 19 G HA2 0.362 4.323 3.960 0.002 0.000 0.239 19 G HA3 0.362 4.323 3.960 0.002 0.000 0.239 19 G C 0.467 175.123 174.900 -0.406 0.000 1.084 19 G CA 0.293 45.349 45.100 -0.072 0.000 0.784 19 G HN 0.687 nan 8.290 nan 0.000 0.540 20 G N 0.369 108.901 108.800 -0.446 0.000 2.289 20 G HA2 -0.202 3.759 3.960 0.002 0.000 0.280 20 G HA3 -0.202 3.759 3.960 0.002 0.000 0.280 20 G C -0.264 174.244 174.900 -0.653 0.000 1.089 20 G CA 0.154 44.959 45.100 -0.492 0.000 0.939 20 G HN 0.752 nan 8.290 nan 0.000 0.499 21 H N -1.552 117.202 119.070 -0.527 0.000 2.679 21 H HA 0.709 5.266 4.556 0.002 0.000 0.367 21 H C -0.365 174.743 175.328 -0.368 0.000 1.162 21 H CA -0.898 54.938 56.048 -0.353 0.000 1.181 21 H CB 1.062 30.729 29.762 -0.157 0.000 1.693 21 H HN 0.131 nan 8.280 nan 0.000 0.538 22 F N 1.469 121.590 119.950 0.285 0.000 2.410 22 F HA 0.192 4.721 4.527 0.003 0.000 0.349 22 F C 0.098 176.062 175.800 0.272 0.000 1.117 22 F CA -0.933 57.245 58.000 0.296 0.000 1.104 22 F CB 0.659 39.822 39.000 0.272 0.000 1.122 22 F HN 0.286 nan 8.300 nan 0.000 0.483 23 L N 4.674 126.174 121.223 0.462 0.000 2.514 23 L HA 0.194 4.535 4.340 0.002 0.000 0.280 23 L C 0.021 177.161 176.870 0.450 0.000 1.223 23 L CA 0.556 55.595 54.840 0.332 0.000 0.864 23 L CB 0.140 42.262 42.059 0.105 0.000 1.118 23 L HN 0.774 nan 8.230 nan 0.000 0.494 24 R N 5.097 125.798 120.500 0.335 0.000 2.604 24 R HA 0.612 4.954 4.340 0.002 0.000 0.281 24 R C -1.699 174.755 176.300 0.257 0.000 1.020 24 R CA -0.669 55.629 56.100 0.329 0.000 0.899 24 R CB 1.139 31.573 30.300 0.223 0.000 1.205 24 R HN 0.736 nan 8.270 nan 0.000 0.450 25 I N 6.264 126.987 120.570 0.253 0.000 2.420 25 I HA 0.253 4.425 4.170 0.002 0.000 0.282 25 I C -0.094 176.024 176.117 0.002 0.000 1.019 25 I CA -0.712 60.675 61.300 0.146 0.000 1.130 25 I CB 1.530 39.654 38.000 0.206 0.000 1.262 25 I HN 0.456 nan 8.210 nan 0.000 0.454 26 L N 7.376 128.546 121.223 -0.087 0.000 2.472 26 L HA 0.232 4.574 4.340 0.002 0.000 0.260 26 L C -1.198 175.545 176.870 -0.212 0.000 1.209 26 L CA -1.352 53.313 54.840 -0.291 0.000 0.817 26 L CB 0.299 42.240 42.059 -0.197 0.000 1.106 26 L HN 0.305 nan 8.230 nan 0.000 0.479 27 P HA -0.168 nan 4.420 nan 0.000 0.218 27 P C 0.624 177.898 177.300 -0.043 0.000 1.148 27 P CA 1.125 64.159 63.100 -0.111 0.000 0.822 27 P CB -0.047 31.604 31.700 -0.081 0.000 0.784 28 D N -1.758 118.614 120.400 -0.047 0.000 2.363 28 D HA 0.037 4.678 4.640 0.002 0.000 0.226 28 D C 1.441 177.754 176.300 0.022 0.000 1.020 28 D CA 0.832 54.827 54.000 -0.008 0.000 0.892 28 D CB -0.859 39.935 40.800 -0.010 0.000 0.900 28 D HN 0.246 nan 8.370 nan 0.000 0.531 29 G N -0.751 108.064 108.800 0.025 0.000 2.194 29 G HA2 -0.250 3.711 3.960 0.002 0.000 0.236 29 G HA3 -0.250 3.711 3.960 0.002 0.000 0.236 29 G C 0.432 175.383 174.900 0.084 0.000 0.987 29 G CA 0.183 45.329 45.100 0.077 0.000 0.635 29 G HN 0.455 nan 8.290 nan 0.000 0.520 30 T N 1.288 115.868 114.554 0.043 0.000 2.916 30 T HA 0.443 4.794 4.350 0.002 0.000 0.303 30 T C 0.427 175.154 174.700 0.046 0.000 1.025 30 T CA 0.401 62.526 62.100 0.043 0.000 1.142 30 T CB 1.987 70.863 68.868 0.014 0.000 0.947 30 T HN 0.550 nan 8.240 nan 0.000 0.544 31 V N 5.277 125.226 119.914 0.058 0.000 2.459 31 V HA 0.608 4.729 4.120 0.002 0.000 0.295 31 V C -0.144 175.971 176.094 0.034 0.000 1.029 31 V CA -0.710 61.622 62.300 0.053 0.000 0.874 31 V CB 1.601 33.452 31.823 0.046 0.000 0.985 31 V HN 1.096 nan 8.190 nan 0.000 0.438 32 D N 3.103 123.528 120.400 0.042 0.000 3.145 32 D HA 0.576 5.217 4.640 0.002 0.000 0.345 32 D C -0.287 176.035 176.300 0.036 0.000 1.391 32 D CA -0.177 53.830 54.000 0.012 0.000 0.930 32 D CB 1.437 42.235 40.800 -0.004 0.000 1.451 32 D HN 0.724 nan 8.370 nan 0.000 0.555 33 G N -1.657 107.130 108.800 -0.022 0.000 2.563 33 G HA2 0.560 4.522 3.960 0.002 0.000 0.302 33 G HA3 0.560 4.522 3.960 0.002 0.000 0.302 33 G C -1.385 173.577 174.900 0.104 0.000 1.301 33 G CA -0.509 44.608 45.100 0.029 0.000 0.965 33 G HN 0.521 nan 8.290 nan 0.000 0.480 34 T N -0.502 114.223 114.554 0.286 0.000 2.916 34 T HA 0.416 4.767 4.350 0.002 0.000 0.305 34 T C 0.753 175.677 174.700 0.373 0.000 1.119 34 T CA -0.679 61.618 62.100 0.328 0.000 1.008 34 T CB 1.579 70.600 68.868 0.255 0.000 1.129 34 T HN 0.397 nan 8.240 nan 0.000 0.480 35 R N 1.259 121.922 120.500 0.271 0.000 2.276 35 R HA 0.093 4.434 4.340 0.002 0.000 0.196 35 R C -0.086 176.401 176.300 0.311 0.000 0.961 35 R CA -0.061 56.139 56.100 0.167 0.000 1.024 35 R CB 0.118 30.427 30.300 0.014 0.000 0.940 35 R HN 0.529 nan 8.270 nan 0.000 0.480 36 D N 1.350 121.919 120.400 0.281 0.000 2.348 36 D HA -0.031 4.611 4.640 0.002 0.000 0.259 36 D C 1.049 177.472 176.300 0.204 0.000 1.296 36 D CA 0.037 54.163 54.000 0.211 0.000 0.931 36 D CB 0.864 41.745 40.800 0.136 0.000 1.067 36 D HN -0.186 nan 8.370 nan 0.000 0.503 37 R N 2.188 122.789 120.500 0.168 0.000 2.193 37 R HA -0.120 4.222 4.340 0.002 0.000 0.229 37 R C 1.684 177.917 176.300 -0.113 0.000 1.110 37 R CA 1.702 57.765 56.100 -0.061 0.000 0.988 37 R CB -0.268 30.025 30.300 -0.011 0.000 0.871 37 R HN 0.382 nan 8.270 nan 0.000 0.458 38 S N -0.824 114.856 115.700 -0.034 0.000 2.593 38 S HA 0.006 4.477 4.470 0.002 0.000 0.217 38 S C 0.433 174.999 174.600 -0.057 0.000 0.966 38 S CA -0.268 57.902 58.200 -0.051 0.000 0.914 38 S CB -0.277 62.909 63.200 -0.024 0.000 0.776 38 S HN 0.286 nan 8.310 nan 0.000 0.523 39 D N 1.575 121.957 120.400 -0.031 0.000 2.506 39 D HA -0.021 4.621 4.640 0.002 0.000 0.234 39 D C 0.417 176.645 176.300 -0.120 0.000 1.143 39 D CA 0.287 54.276 54.000 -0.019 0.000 0.871 39 D CB 0.704 41.546 40.800 0.069 0.000 1.190 39 D HN 0.176 nan 8.370 nan 0.000 0.459 40 Q N 1.946 121.615 119.800 -0.220 0.000 2.403 40 Q HA -0.025 4.316 4.340 0.002 0.000 0.203 40 Q C 0.096 175.711 176.000 -0.641 0.000 0.932 40 Q CA 0.558 56.099 55.803 -0.436 0.000 0.945 40 Q CB 0.052 28.484 28.738 -0.511 0.000 1.045 40 Q HN 0.538 nan 8.270 nan 0.000 0.511 41 H N -0.845 118.159 119.070 -0.110 0.000 2.510 41 H HA 0.222 4.779 4.556 0.002 0.000 0.266 41 H C 1.120 176.313 175.328 -0.226 0.000 1.146 41 H CA -0.059 55.898 56.048 -0.153 0.000 0.993 41 H CB 0.259 29.983 29.762 -0.064 0.000 1.727 41 H HN 0.135 nan 8.280 nan 0.000 0.590 42 I N -2.291 118.168 120.570 -0.185 0.000 4.082 42 I HA 0.274 4.445 4.170 0.002 0.000 0.337 42 I C -0.462 175.404 176.117 -0.418 0.000 1.352 42 I CA -0.434 60.769 61.300 -0.161 0.000 1.097 42 I CB 0.410 38.428 38.000 0.030 0.000 1.048 42 I HN -0.112 nan 8.210 nan 0.000 0.393 43 Q N 1.630 121.063 119.800 -0.612 0.000 2.278 43 Q HA 0.628 4.970 4.340 0.002 0.000 0.257 43 Q C -1.369 174.149 176.000 -0.803 0.000 0.928 43 Q CA 0.115 55.620 55.803 -0.497 0.000 0.932 43 Q CB 1.530 30.096 28.738 -0.287 0.000 1.221 43 Q HN 0.235 nan 8.270 nan 0.000 0.434 44 F N 0.557 120.480 119.950 -0.044 0.000 2.551 44 F HA 0.394 4.923 4.527 0.003 0.000 0.316 44 F C -0.058 175.718 175.800 -0.040 0.000 1.089 44 F CA -1.103 56.858 58.000 -0.064 0.000 0.915 44 F CB 1.961 40.908 39.000 -0.089 0.000 1.186 44 F HN 0.284 nan 8.300 nan 0.000 0.456 45 Q N 2.618 122.493 119.800 0.125 0.000 2.368 45 Q HA 0.569 4.910 4.340 0.002 0.000 0.256 45 Q C -1.626 174.441 176.000 0.110 0.000 0.980 45 Q CA -0.361 55.497 55.803 0.092 0.000 0.887 45 Q CB 0.958 29.715 28.738 0.032 0.000 1.221 45 Q HN 0.591 nan 8.270 nan 0.000 0.458 46 L N 2.595 123.905 121.223 0.145 0.000 2.357 46 L HA 0.679 5.020 4.340 0.002 0.000 0.273 46 L C -0.213 176.657 176.870 0.001 0.000 1.080 46 L CA 0.203 55.099 54.840 0.093 0.000 0.803 46 L CB 1.730 43.903 42.059 0.190 0.000 1.174 46 L HN 0.859 nan 8.230 nan 0.000 0.443 47 S N 0.944 116.563 115.700 -0.135 0.000 2.546 47 S HA 0.921 5.392 4.470 0.002 0.000 0.274 47 S C -0.904 173.493 174.600 -0.339 0.000 1.121 47 S CA -0.745 57.348 58.200 -0.178 0.000 0.887 47 S CB 1.687 64.928 63.200 0.070 0.000 1.094 47 S HN 0.785 nan 8.310 nan 0.000 0.474 48 A N 1.055 123.659 122.820 -0.361 0.000 2.301 48 A HA 0.736 5.058 4.320 0.002 0.000 0.312 48 A C 0.643 178.198 177.584 -0.048 0.000 1.182 48 A CA -0.451 51.431 52.037 -0.258 0.000 0.826 48 A CB 1.037 19.940 19.000 -0.161 0.000 1.134 48 A HN 1.010 nan 8.150 nan 0.000 0.501 49 E N 1.817 121.979 120.200 -0.064 0.000 2.066 49 E HA 0.179 4.530 4.350 0.002 0.000 0.207 49 E C 0.593 177.197 176.600 0.007 0.000 0.937 49 E CA 1.185 57.578 56.400 -0.012 0.000 0.906 49 E CB 0.055 29.685 29.700 -0.117 0.000 0.986 49 E HN 0.574 nan 8.360 nan 0.000 0.490 50 S N -0.354 115.344 115.700 -0.004 0.000 2.730 50 S HA 0.419 4.890 4.470 0.002 0.000 0.284 50 S C -0.711 173.936 174.600 0.079 0.000 1.153 50 S CA -0.735 57.489 58.200 0.039 0.000 0.995 50 S CB 1.563 64.782 63.200 0.032 0.000 1.058 50 S HN 0.213 nan 8.310 nan 0.000 0.552 51 V N 1.857 121.852 119.914 0.134 0.000 2.540 51 V HA 0.344 4.466 4.120 0.002 0.000 0.297 51 V C 1.424 177.651 176.094 0.221 0.000 1.024 51 V CA 1.469 63.885 62.300 0.192 0.000 1.105 51 V CB -0.229 31.753 31.823 0.265 0.000 0.938 51 V HN 1.261 nan 8.190 nan 0.000 0.482 52 G N 3.973 112.845 108.800 0.121 0.000 2.179 52 G HA2 -0.213 3.748 3.960 0.002 0.000 0.260 52 G HA3 -0.213 3.748 3.960 0.002 0.000 0.260 52 G C -0.006 174.935 174.900 0.069 0.000 0.977 52 G CA 0.216 45.343 45.100 0.045 0.000 0.641 52 G HN 0.690 nan 8.290 nan 0.000 0.533 53 E N -0.105 120.122 120.200 0.045 0.000 2.158 53 E HA 0.582 4.933 4.350 0.002 0.000 0.271 53 E C 0.117 176.660 176.600 -0.096 0.000 0.911 53 E CA -0.459 55.928 56.400 -0.023 0.000 0.767 53 E CB 2.644 32.297 29.700 -0.078 0.000 1.120 53 E HN 0.745 nan 8.360 nan 0.000 0.405 54 V N 0.038 119.904 119.914 -0.079 0.000 3.102 54 V HA 0.577 4.698 4.120 0.002 0.000 0.312 54 V C -1.341 174.674 176.094 -0.131 0.000 1.135 54 V CA -0.897 61.322 62.300 -0.134 0.000 1.022 54 V CB 1.214 33.012 31.823 -0.042 0.000 1.056 54 V HN 0.518 nan 8.190 nan 0.000 0.436 55 Y N 1.311 121.635 120.300 0.040 0.000 2.409 55 Y HA 0.751 5.303 4.550 0.003 0.000 0.339 55 Y C 0.083 176.029 175.900 0.076 0.000 1.033 55 Y CA -1.010 57.175 58.100 0.143 0.000 1.094 55 Y CB 1.984 40.574 38.460 0.216 0.000 1.210 55 Y HN 0.560 nan 8.280 nan 0.000 0.456 56 I N 3.823 124.533 120.570 0.234 0.000 2.405 56 I HA 0.295 4.466 4.170 0.002 0.000 0.280 56 I C -0.569 175.556 176.117 0.014 0.000 1.027 56 I CA -0.630 60.657 61.300 -0.022 0.000 1.161 56 I CB 1.030 38.802 38.000 -0.380 0.000 1.300 56 I HN 0.401 nan 8.210 nan 0.000 0.463 57 K N 4.692 125.085 120.400 -0.013 0.000 2.235 57 K HA 0.372 4.693 4.320 0.002 0.000 0.266 57 K C 0.004 176.606 176.600 0.003 0.000 0.980 57 K CA -0.411 55.721 56.287 -0.258 0.000 0.849 57 K CB 1.545 33.702 32.500 -0.573 0.000 1.098 57 K HN 0.516 nan 8.250 nan 0.000 0.445 58 S N 2.714 118.399 115.700 -0.026 0.000 2.498 58 S HA -0.028 4.444 4.470 0.002 0.000 0.281 58 S C 1.296 175.785 174.600 -0.184 0.000 1.265 58 S CA 0.111 58.240 58.200 -0.118 0.000 1.071 58 S CB 0.587 63.756 63.200 -0.051 0.000 0.894 58 S HN 0.769 nan 8.310 nan 0.000 0.491 59 T N 2.205 116.616 114.554 -0.237 0.000 2.904 59 T HA -0.074 4.277 4.350 0.002 0.000 0.267 59 T C 1.450 176.069 174.700 -0.136 0.000 1.059 59 T CA 1.237 63.237 62.100 -0.166 0.000 1.137 59 T CB -0.398 68.376 68.868 -0.158 0.000 0.879 59 T HN 0.692 nan 8.240 nan 0.000 0.467 60 E N 1.642 121.752 120.200 -0.150 0.000 2.112 60 E HA -0.066 4.285 4.350 0.002 0.000 0.190 60 E C 2.231 178.813 176.600 -0.029 0.000 0.979 60 E CA 1.668 58.008 56.400 -0.099 0.000 0.814 60 E CB -0.247 29.366 29.700 -0.146 0.000 0.762 60 E HN 0.756 nan 8.360 nan 0.000 0.460 61 T N -4.618 109.929 114.554 -0.012 0.000 2.990 61 T HA 0.334 4.685 4.350 0.002 0.000 0.250 61 T C 1.587 176.276 174.700 -0.017 0.000 1.041 61 T CA 0.533 62.639 62.100 0.010 0.000 1.010 61 T CB 0.579 69.469 68.868 0.038 0.000 1.003 61 T HN 0.310 nan 8.240 nan 0.000 0.499 62 G N 1.330 110.090 108.800 -0.067 0.000 2.205 62 G HA2 -0.266 3.696 3.960 0.002 0.000 0.261 62 G HA3 -0.266 3.696 3.960 0.002 0.000 0.261 62 G C -0.027 174.798 174.900 -0.125 0.000 0.980 62 G CA 0.224 45.267 45.100 -0.096 0.000 0.632 62 G HN 0.711 nan 8.290 nan 0.000 0.533 63 Q N -0.609 119.155 119.800 -0.060 0.000 2.394 63 Q HA 0.552 4.893 4.340 0.002 0.000 0.248 63 Q C -0.566 175.372 176.000 -0.104 0.000 0.992 63 Q CA -0.115 55.698 55.803 0.016 0.000 0.888 63 Q CB 0.631 29.408 28.738 0.065 0.000 1.257 63 Q HN 0.418 nan 8.270 nan 0.000 0.462 64 Y N 0.486 120.801 120.300 0.024 0.000 2.387 64 Y HA 0.278 4.829 4.550 0.002 0.000 0.336 64 Y C -0.139 175.751 175.900 -0.017 0.000 1.067 64 Y CA -0.968 57.148 58.100 0.028 0.000 1.114 64 Y CB 0.927 39.399 38.460 0.019 0.000 1.208 64 Y HN 0.497 nan 8.280 nan 0.000 0.458 65 L N 3.146 124.434 121.223 0.108 0.000 2.453 65 L HA 0.539 4.880 4.340 0.002 0.000 0.272 65 L C -0.197 176.745 176.870 0.119 0.000 1.182 65 L CA 0.427 55.263 54.840 -0.007 0.000 0.858 65 L CB -0.187 41.732 42.059 -0.232 0.000 1.120 65 L HN 0.753 nan 8.230 nan 0.000 0.474 66 A N 6.115 128.884 122.820 -0.084 0.000 2.594 66 A HA 0.746 5.068 4.320 0.002 0.000 0.291 66 A C -1.220 176.338 177.584 -0.043 0.000 1.105 66 A CA -0.683 51.251 52.037 -0.171 0.000 0.694 66 A CB 1.447 19.997 19.000 -0.750 0.000 1.291 66 A HN 0.730 nan 8.150 nan 0.000 0.410 67 M N 2.433 122.114 119.600 0.135 0.000 2.151 67 M HA 0.380 4.861 4.480 0.002 0.000 0.290 67 M C -1.168 175.371 176.300 0.399 0.000 0.965 67 M CA -0.590 54.888 55.300 0.296 0.000 0.930 67 M CB 1.234 34.010 32.600 0.293 0.000 1.560 67 M HN 0.974 nan 8.290 nan 0.000 0.438 68 D N 2.290 122.955 120.400 0.443 0.000 2.414 68 D HA 0.126 4.767 4.640 0.002 0.000 0.251 68 D C 1.087 177.551 176.300 0.273 0.000 1.252 68 D CA 0.112 54.313 54.000 0.336 0.000 0.999 68 D CB 0.411 41.287 40.800 0.127 0.000 1.093 68 D HN 0.687 nan 8.370 nan 0.000 0.515 69 T N -3.766 110.935 114.554 0.245 0.000 2.977 69 T HA -0.136 4.215 4.350 0.002 0.000 0.271 69 T C 0.819 175.625 174.700 0.176 0.000 1.105 69 T CA 0.962 63.198 62.100 0.228 0.000 1.116 69 T CB -0.262 68.735 68.868 0.215 0.000 0.878 69 T HN 0.396 nan 8.240 nan 0.000 0.509 70 D N 0.809 121.254 120.400 0.076 0.000 2.349 70 D HA 0.229 4.870 4.640 0.002 0.000 0.214 70 D C 1.590 177.705 176.300 -0.309 0.000 1.063 70 D CA 0.762 54.749 54.000 -0.022 0.000 0.847 70 D CB 0.370 41.151 40.800 -0.032 0.000 0.933 70 D HN 0.625 nan 8.370 nan 0.000 0.513 71 G N 0.930 109.532 108.800 -0.329 0.000 2.157 71 G HA2 -0.206 3.755 3.960 0.002 0.000 0.239 71 G HA3 -0.206 3.755 3.960 0.002 0.000 0.239 71 G C 0.169 174.916 174.900 -0.256 0.000 0.982 71 G CA -0.369 44.352 45.100 -0.632 0.000 0.650 71 G HN 0.177 nan 8.290 nan 0.000 0.527 72 L N 1.249 122.423 121.223 -0.083 0.000 2.326 72 L HA 0.529 4.871 4.340 0.002 0.000 0.278 72 L C 0.952 177.922 176.870 0.165 0.000 1.092 72 L CA -0.513 54.332 54.840 0.008 0.000 0.810 72 L CB 1.336 43.394 42.059 -0.002 0.000 1.153 72 L HN -0.046 nan 8.230 nan 0.000 0.439 73 V N 5.096 125.097 119.914 0.145 0.000 2.498 73 V HA 0.345 4.466 4.120 0.002 0.000 0.279 73 V C -0.272 175.973 176.094 0.251 0.000 1.048 73 V CA -0.351 62.061 62.300 0.186 0.000 0.967 73 V CB 0.859 32.737 31.823 0.092 0.000 0.988 73 V HN 0.751 nan 8.190 nan 0.000 0.473 74 Y N 1.832 122.180 120.300 0.079 0.000 2.670 74 Y HA 0.830 5.381 4.550 0.001 0.000 0.334 74 Y C 0.031 175.987 175.900 0.094 0.000 1.185 74 Y CA -1.445 56.696 58.100 0.069 0.000 1.053 74 Y CB 1.381 39.876 38.460 0.059 0.000 1.298 74 Y HN 0.661 nan 8.280 nan 0.000 0.459 75 G N 1.039 109.911 108.800 0.119 0.000 2.320 75 G HA2 0.440 4.402 3.960 0.002 0.000 0.300 75 G HA3 0.440 4.402 3.960 0.002 0.000 0.300 75 G C -1.018 173.964 174.900 0.137 0.000 1.126 75 G CA -0.434 44.697 45.100 0.052 0.000 0.896 75 G HN 0.730 nan 8.290 nan 0.000 0.436 76 S N 1.334 117.058 115.700 0.040 0.000 2.525 76 S HA 0.250 4.721 4.470 0.002 0.000 0.290 76 S C 1.156 175.875 174.600 0.198 0.000 1.152 76 S CA -0.698 57.602 58.200 0.166 0.000 1.072 76 S CB 1.459 64.697 63.200 0.062 0.000 1.027 76 S HN 0.524 nan 8.310 nan 0.000 0.500 77 Q N 1.691 121.595 119.800 0.174 0.000 2.224 77 Q HA 0.027 4.368 4.340 0.002 0.000 0.203 77 Q C 0.906 176.994 176.000 0.147 0.000 0.970 77 Q CA 0.996 56.887 55.803 0.147 0.000 0.865 77 Q CB -0.419 28.379 28.738 0.100 0.000 0.922 77 Q HN 0.882 nan 8.270 nan 0.000 0.445 78 T N -1.743 112.855 114.554 0.074 0.000 2.906 78 T HA 0.530 4.881 4.350 0.002 0.000 0.295 78 T C -2.908 171.579 174.700 -0.356 0.000 1.075 78 T CA -2.285 59.754 62.100 -0.100 0.000 1.005 78 T CB 2.747 71.569 68.868 -0.077 0.000 1.136 78 T HN -0.205 nan 8.240 nan 0.000 0.498 79 P HA 0.333 nan 4.420 nan 0.000 0.283 79 P C -1.150 175.904 177.300 -0.410 0.000 1.412 79 P CA -0.280 62.205 63.100 -1.024 0.000 0.912 79 P CB -0.022 30.640 31.700 -1.731 0.000 1.132 80 N N 1.027 119.655 118.700 -0.120 0.000 3.091 80 N HA 0.161 4.903 4.740 0.002 0.000 0.329 80 N C 1.073 176.624 175.510 0.069 0.000 1.430 80 N CA -0.941 52.106 53.050 -0.005 0.000 0.755 80 N CB 0.305 38.785 38.487 -0.013 0.000 1.626 80 N HN 0.193 nan 8.380 nan 0.000 0.614 81 E N -0.795 119.414 120.200 0.015 0.000 2.209 81 E HA -0.226 4.126 4.350 0.002 0.000 0.196 81 E C 0.478 177.030 176.600 -0.080 0.000 0.993 81 E CA 1.314 57.691 56.400 -0.039 0.000 0.819 81 E CB -0.366 29.297 29.700 -0.061 0.000 0.745 81 E HN 0.655 nan 8.360 nan 0.000 0.477 82 E N -0.176 120.009 120.200 -0.025 0.000 2.482 82 E HA -0.029 4.322 4.350 0.002 0.000 0.196 82 E C 1.226 177.765 176.600 -0.102 0.000 1.047 82 E CA 0.584 56.970 56.400 -0.024 0.000 0.869 82 E CB 0.176 29.950 29.700 0.125 0.000 0.836 82 E HN 0.421 nan 8.360 nan 0.000 0.520 83 C N 0.519 119.798 119.300 -0.035 0.000 2.926 83 C HA 0.263 4.725 4.460 0.002 0.000 0.272 83 C C 1.027 176.015 174.990 -0.003 0.000 1.249 83 C CA -0.553 58.520 59.018 0.092 0.000 1.691 83 C CB -0.598 27.316 27.740 0.289 0.000 1.983 83 C HN 0.209 nan 8.230 nan 0.000 0.615 84 L N 1.327 122.374 121.223 -0.293 0.000 2.305 84 L HA 0.441 4.782 4.340 0.002 0.000 0.281 84 L C -0.671 175.901 176.870 -0.497 0.000 1.085 84 L CA 0.256 54.849 54.840 -0.410 0.000 0.813 84 L CB 0.522 42.337 42.059 -0.406 0.000 1.157 84 L HN 0.140 nan 8.230 nan 0.000 0.436 85 F N 2.857 122.740 119.950 -0.112 0.000 2.563 85 F HA 0.484 5.012 4.527 0.001 0.000 0.316 85 F C -0.218 175.589 175.800 0.011 0.000 1.076 85 F CA -0.715 57.284 58.000 -0.002 0.000 0.921 85 F CB 1.692 40.756 39.000 0.106 0.000 1.209 85 F HN 0.140 nan 8.300 nan 0.000 0.462 86 L N 2.224 123.561 121.223 0.189 0.000 2.261 86 L HA 0.358 4.699 4.340 0.002 0.000 0.289 86 L C 0.018 176.924 176.870 0.060 0.000 1.059 86 L CA -0.333 54.567 54.840 0.101 0.000 0.816 86 L CB 0.820 42.916 42.059 0.063 0.000 1.191 86 L HN 0.626 nan 8.230 nan 0.000 0.431 87 E N 5.178 125.380 120.200 0.002 0.000 2.105 87 E HA 0.279 4.630 4.350 0.002 0.000 0.285 87 E C -0.768 175.719 176.600 -0.188 0.000 1.055 87 E CA -0.634 55.629 56.400 -0.227 0.000 0.843 87 E CB 0.597 30.282 29.700 -0.026 0.000 1.067 87 E HN 0.451 nan 8.360 nan 0.000 0.398 88 R N 3.077 123.450 120.500 -0.211 0.000 2.837 88 R HA 0.395 4.736 4.340 0.002 0.000 0.271 88 R C -0.648 175.613 176.300 -0.066 0.000 0.993 88 R CA -1.133 54.909 56.100 -0.096 0.000 0.931 88 R CB 1.066 31.383 30.300 0.028 0.000 1.206 88 R HN 0.526 nan 8.270 nan 0.000 0.474 89 L N 1.048 122.254 121.223 -0.029 0.000 2.436 89 L HA 0.326 4.667 4.340 0.002 0.000 0.265 89 L C -0.360 176.562 176.870 0.087 0.000 1.168 89 L CA 0.347 55.194 54.840 0.011 0.000 0.815 89 L CB 0.596 42.653 42.059 -0.003 0.000 1.109 89 L HN 0.573 nan 8.230 nan 0.000 0.462 90 E N 2.018 122.300 120.200 0.137 0.000 2.304 90 E HA 0.305 4.656 4.350 0.002 0.000 0.277 90 E C -0.920 175.820 176.600 0.234 0.000 0.898 90 E CA -0.291 56.222 56.400 0.189 0.000 0.764 90 E CB 1.086 30.910 29.700 0.206 0.000 1.216 90 E HN 0.585 nan 8.360 nan 0.000 0.419 91 E N 2.903 123.211 120.200 0.180 0.000 2.476 91 E HA -0.314 4.038 4.350 0.002 0.000 0.251 91 E C -0.638 176.064 176.600 0.170 0.000 1.130 91 E CA 0.771 57.280 56.400 0.182 0.000 0.736 91 E CB -1.532 28.318 29.700 0.249 0.000 1.298 91 E HN 0.793 nan 8.360 nan 0.000 0.400 92 N N -2.018 116.755 118.700 0.122 0.000 2.693 92 N HA -0.285 4.456 4.740 0.002 0.000 0.249 92 N C 0.316 175.901 175.510 0.125 0.000 1.119 92 N CA 1.748 54.853 53.050 0.092 0.000 0.717 92 N CB -0.835 37.690 38.487 0.065 0.000 1.071 92 N HN 0.695 nan 8.380 nan 0.000 0.555 93 H N -2.861 116.200 119.070 -0.016 0.000 2.129 93 H HA 0.232 4.789 4.556 0.001 0.000 0.165 93 H C -0.331 174.886 175.328 -0.184 0.000 0.928 93 H CA 0.110 56.062 56.048 -0.160 0.000 0.904 93 H CB 0.199 29.753 29.762 -0.347 0.000 0.940 93 H HN 0.143 nan 8.280 nan 0.000 0.394 94 Y N 1.175 121.427 120.300 -0.080 0.000 2.295 94 Y HA 0.347 4.898 4.550 0.003 0.000 0.331 94 Y C 0.194 176.065 175.900 -0.047 0.000 1.311 94 Y CA -0.383 57.657 58.100 -0.100 0.000 1.430 94 Y CB 0.431 38.913 38.460 0.037 0.000 1.339 94 Y HN 0.214 nan 8.280 nan 0.000 0.552 95 N N -0.080 118.744 118.700 0.206 0.000 2.430 95 N HA 0.423 5.165 4.740 0.002 0.000 0.292 95 N C -1.011 174.557 175.510 0.097 0.000 1.051 95 N CA -0.609 52.481 53.050 0.068 0.000 0.917 95 N CB 1.413 39.966 38.487 0.110 0.000 1.164 95 N HN 0.615 nan 8.380 nan 0.000 0.484 96 T N -1.278 113.200 114.554 -0.126 0.000 2.893 96 T HA 0.568 4.919 4.350 0.002 0.000 0.291 96 T C -1.196 173.287 174.700 -0.361 0.000 1.028 96 T CA -0.635 61.470 62.100 0.008 0.000 0.995 96 T CB 0.771 69.752 68.868 0.188 0.000 1.051 96 T HN 0.263 nan 8.240 nan 0.000 0.470 97 Y N 1.293 121.700 120.300 0.178 0.000 2.376 97 Y HA 0.563 5.115 4.550 0.002 0.000 0.326 97 Y C -0.090 175.975 175.900 0.275 0.000 0.970 97 Y CA -1.157 57.010 58.100 0.112 0.000 1.248 97 Y CB 1.022 39.328 38.460 -0.257 0.000 1.117 97 Y HN 0.584 nan 8.280 nan 0.000 0.476 98 I N 2.130 122.868 120.570 0.281 0.000 2.353 98 I HA 0.208 4.379 4.170 0.002 0.000 0.293 98 I C 0.485 176.679 176.117 0.129 0.000 0.992 98 I CA -0.678 60.642 61.300 0.034 0.000 1.268 98 I CB 1.524 39.398 38.000 -0.210 0.000 1.387 98 I HN 0.514 nan 8.210 nan 0.000 0.478 99 S N 5.768 121.501 115.700 0.056 0.000 2.546 99 S HA -0.026 4.445 4.470 0.002 0.000 0.290 99 S C 1.234 175.706 174.600 -0.212 0.000 1.262 99 S CA -0.098 57.993 58.200 -0.182 0.000 1.083 99 S CB 0.353 63.596 63.200 0.071 0.000 0.859 99 S HN 0.773 nan 8.310 nan 0.000 0.495 100 K N 4.621 124.831 120.400 -0.317 0.000 2.026 100 K HA -0.148 4.174 4.320 0.002 0.000 0.208 100 K C 2.110 178.558 176.600 -0.253 0.000 1.048 100 K CA 1.657 57.806 56.287 -0.230 0.000 0.929 100 K CB -0.282 32.082 32.500 -0.227 0.000 0.713 100 K HN 0.723 nan 8.250 nan 0.000 0.439 101 K N -0.270 119.931 120.400 -0.332 0.000 2.074 101 K HA -0.167 4.155 4.320 0.002 0.000 0.209 101 K C 0.925 177.150 176.600 -0.625 0.000 1.048 101 K CA 1.576 57.580 56.287 -0.471 0.000 0.926 101 K CB 0.006 32.167 32.500 -0.565 0.000 0.713 101 K HN 0.372 nan 8.250 nan 0.000 0.444 102 H N -0.960 117.985 119.070 -0.207 0.000 2.488 102 H HA 0.255 4.812 4.556 0.002 0.000 0.294 102 H C 1.131 176.259 175.328 -0.334 0.000 1.088 102 H CA 0.394 56.234 56.048 -0.346 0.000 1.086 102 H CB 0.669 30.170 29.762 -0.435 0.000 1.569 102 H HN 0.284 nan 8.280 nan 0.000 0.548 103 A N 1.717 124.425 122.820 -0.186 0.000 1.917 103 A HA -0.222 4.099 4.320 0.002 0.000 0.219 103 A C 2.341 179.830 177.584 -0.158 0.000 1.182 103 A CA 1.829 53.768 52.037 -0.164 0.000 0.633 103 A CB -0.097 18.829 19.000 -0.123 0.000 0.819 103 A HN 0.457 nan 8.150 nan 0.000 0.448 104 E N 0.783 120.887 120.200 -0.160 0.000 2.338 104 E HA -0.186 4.166 4.350 0.002 0.000 0.197 104 E C 1.231 177.738 176.600 -0.156 0.000 1.007 104 E CA 1.475 57.799 56.400 -0.128 0.000 0.849 104 E CB -0.375 29.256 29.700 -0.116 0.000 0.774 104 E HN 0.698 nan 8.360 nan 0.000 0.506 105 K N 0.258 120.482 120.400 -0.293 0.000 2.393 105 K HA 0.068 4.389 4.320 0.002 0.000 0.193 105 K C -0.216 176.284 176.600 -0.166 0.000 1.026 105 K CA 0.200 56.259 56.287 -0.381 0.000 1.064 105 K CB 0.045 31.912 32.500 -1.055 0.000 0.833 105 K HN -0.039 nan 8.250 nan 0.000 0.521 106 N N 0.383 118.998 118.700 -0.142 0.000 2.746 106 N HA -0.146 4.596 4.740 0.002 0.000 0.250 106 N C -1.736 173.773 175.510 -0.001 0.000 1.055 106 N CA 0.698 53.669 53.050 -0.132 0.000 0.699 106 N CB -1.265 37.291 38.487 0.116 0.000 0.919 106 N HN 0.240 nan 8.380 nan 0.000 0.548 107 W N 0.775 121.894 121.300 -0.302 0.000 2.349 107 W HA 0.546 5.205 4.660 -0.002 0.000 0.309 107 W C 0.305 176.675 176.519 -0.248 0.000 1.083 107 W CA -0.584 56.675 57.345 -0.142 0.000 1.224 107 W CB -0.098 29.339 29.460 -0.038 0.000 1.256 107 W HN 0.000 nan 8.180 nan 0.000 0.461 108 F N 2.855 122.932 119.950 0.212 0.000 2.541 108 F HA 0.475 5.002 4.527 -0.000 0.000 0.331 108 F C 0.098 175.997 175.800 0.165 0.000 1.057 108 F CA -1.503 56.598 58.000 0.169 0.000 0.975 108 F CB 0.817 39.853 39.000 0.059 0.000 1.246 108 F HN -0.069 nan 8.300 nan 0.000 0.484 109 L N 1.576 123.040 121.223 0.401 0.000 2.331 109 L HA 0.770 5.111 4.340 0.002 0.000 0.278 109 L C -0.162 176.902 176.870 0.323 0.000 1.106 109 L CA 0.327 55.292 54.840 0.209 0.000 0.824 109 L CB 0.258 42.248 42.059 -0.115 0.000 1.142 109 L HN 0.644 nan 8.230 nan 0.000 0.443 110 G N 5.036 113.985 108.800 0.248 0.000 2.698 110 G HA2 0.577 4.538 3.960 0.002 0.000 0.293 110 G HA3 0.577 4.538 3.960 0.002 0.000 0.293 110 G C -2.068 172.891 174.900 0.098 0.000 1.437 110 G CA -0.773 44.452 45.100 0.208 0.000 0.852 110 G HN 0.665 nan 8.290 nan 0.000 0.499 111 L N 1.021 122.225 121.223 -0.032 0.000 2.362 111 L HA 0.488 4.829 4.340 0.002 0.000 0.275 111 L C 0.331 177.112 176.870 -0.148 0.000 0.998 111 L CA -0.967 53.816 54.840 -0.094 0.000 0.820 111 L CB 2.376 44.364 42.059 -0.118 0.000 1.270 111 L HN 0.405 nan 8.230 nan 0.000 0.415 112 K N 1.577 121.894 120.400 -0.138 0.000 2.120 112 K HA 0.172 4.493 4.320 0.002 0.000 0.245 112 K C 0.579 177.116 176.600 -0.106 0.000 1.024 112 K CA -0.464 55.751 56.287 -0.120 0.000 0.906 112 K CB 1.025 33.465 32.500 -0.099 0.000 1.051 112 K HN 0.409 nan 8.250 nan 0.000 0.491 113 K N 1.061 121.427 120.400 -0.057 0.000 2.281 113 K HA -0.176 4.145 4.320 0.002 0.000 0.203 113 K C 1.315 177.971 176.600 0.093 0.000 1.046 113 K CA 1.693 57.989 56.287 0.015 0.000 0.938 113 K CB -0.094 32.398 32.500 -0.012 0.000 0.737 113 K HN 0.500 nan 8.250 nan 0.000 0.458 114 N N -0.933 117.757 118.700 -0.018 0.000 2.336 114 N HA 0.020 4.761 4.740 0.002 0.000 0.189 114 N C 0.845 176.231 175.510 -0.207 0.000 1.113 114 N CA 0.849 53.880 53.050 -0.032 0.000 0.858 114 N CB 0.621 39.087 38.487 -0.034 0.000 0.970 114 N HN 0.148 nan 8.380 nan 0.000 0.471 115 G N -0.555 107.915 108.800 -0.550 0.000 2.157 115 G HA2 -0.276 3.686 3.960 0.002 0.000 0.248 115 G HA3 -0.276 3.686 3.960 0.002 0.000 0.248 115 G C -0.059 174.609 174.900 -0.386 0.000 0.979 115 G CA 0.420 44.941 45.100 -0.965 0.000 0.650 115 G HN 0.870 nan 8.290 nan 0.000 0.529 116 S N -0.942 114.621 115.700 -0.228 0.000 2.565 116 S HA 0.672 5.143 4.470 0.002 0.000 0.290 116 S C 0.594 175.134 174.600 -0.100 0.000 1.150 116 S CA -0.354 57.770 58.200 -0.126 0.000 1.058 116 S CB 2.079 65.228 63.200 -0.084 0.000 1.032 116 S HN 0.756 nan 8.310 nan 0.000 0.510 117 C N 2.804 122.070 119.300 -0.057 0.000 2.676 117 C HA 0.298 4.760 4.460 0.002 0.000 0.416 117 C C 1.125 176.091 174.990 -0.039 0.000 1.299 117 C CA -0.288 58.712 59.018 -0.031 0.000 2.048 117 C CB -0.508 27.229 27.740 -0.004 0.000 2.713 117 C HN 0.829 nan 8.230 nan 0.000 0.624 118 K N 1.888 122.269 120.400 -0.032 0.000 2.098 118 K HA 0.394 4.715 4.320 0.002 0.000 0.257 118 K C -0.027 176.534 176.600 -0.065 0.000 0.999 118 K CA -0.319 55.938 56.287 -0.051 0.000 0.924 118 K CB 0.713 33.183 32.500 -0.050 0.000 1.028 118 K HN 0.596 nan 8.250 nan 0.000 0.466 119 R N 0.172 120.603 120.500 -0.114 0.000 2.349 119 R HA 0.099 4.441 4.340 0.002 0.000 0.299 119 R C 1.413 177.523 176.300 -0.316 0.000 1.027 119 R CA -0.194 55.783 56.100 -0.205 0.000 0.958 119 R CB 1.108 31.272 30.300 -0.227 0.000 1.047 119 R HN 0.933 nan 8.270 nan 0.000 0.468 120 G N 3.973 112.459 108.800 -0.525 0.000 2.624 120 G HA2 -0.261 3.700 3.960 0.002 0.000 0.221 120 G HA3 -0.261 3.700 3.960 0.002 0.000 0.221 120 G C -0.939 173.405 174.900 -0.926 0.000 1.169 120 G CA 0.717 45.320 45.100 -0.827 0.000 0.771 120 G HN 0.499 nan 8.290 nan 0.000 0.598 121 P HA -0.018 nan 4.420 nan 0.000 0.225 121 P C 1.373 178.643 177.300 -0.051 0.000 1.148 121 P CA 0.771 63.687 63.100 -0.305 0.000 0.779 121 P CB 0.136 31.730 31.700 -0.177 0.000 0.780 122 R N -0.418 120.021 120.500 -0.101 0.000 2.359 122 R HA 0.161 4.502 4.340 0.002 0.000 0.231 122 R C 0.921 177.240 176.300 0.031 0.000 0.913 122 R CA 0.403 56.502 56.100 -0.002 0.000 1.075 122 R CB -0.496 29.779 30.300 -0.041 0.000 1.087 122 R HN 0.287 nan 8.270 nan 0.000 0.515 123 T N -0.552 114.039 114.554 0.060 0.000 2.945 123 T HA 0.521 4.872 4.350 0.002 0.000 0.286 123 T C -0.139 174.684 174.700 0.206 0.000 1.025 123 T CA -0.596 61.531 62.100 0.046 0.000 1.039 123 T CB 2.063 71.032 68.868 0.169 0.000 1.068 123 T HN 0.399 nan 8.240 nan 0.000 0.497 124 H N -0.758 118.338 119.070 0.044 0.000 3.005 124 H HA 0.220 4.783 4.556 0.011 0.000 0.311 124 H C -1.796 173.409 175.328 -0.206 0.000 1.366 124 H CA -0.951 55.146 56.048 0.081 0.000 1.210 124 H CB -0.046 29.803 29.762 0.144 0.000 1.894 124 H HN 0.560 nan 8.280 nan 0.000 0.520 125 Y N 0.701 121.069 120.300 0.113 0.000 2.712 125 Y HA 0.259 4.809 4.550 -0.001 0.000 0.333 125 Y C 1.803 177.726 175.900 0.039 0.000 1.225 125 Y CA 2.864 60.941 58.100 -0.038 0.000 1.499 125 Y CB 0.354 38.904 38.460 0.151 0.000 1.288 125 Y HN 1.052 nan 8.280 nan 0.000 0.575 126 G N 1.778 110.642 108.800 0.106 0.000 2.238 126 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 126 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 126 G C 0.059 174.919 174.900 -0.068 0.000 0.996 126 G CA -0.293 44.846 45.100 0.067 0.000 0.632 126 G HN 0.544 nan 8.290 nan 0.000 0.503 127 Q N 0.316 119.972 119.800 -0.241 0.000 2.299 127 Q HA 0.521 4.863 4.340 0.002 0.000 0.246 127 Q C 0.886 176.720 176.000 -0.277 0.000 0.935 127 Q CA -0.567 55.058 55.803 -0.297 0.000 0.887 127 Q CB 0.889 29.354 28.738 -0.455 0.000 1.223 127 Q HN 0.017 nan 8.270 nan 0.000 0.439 128 K N 0.953 121.206 120.400 -0.245 0.000 2.228 128 K HA -0.022 4.299 4.320 0.002 0.000 0.202 128 K C 1.664 178.060 176.600 -0.341 0.000 1.051 128 K CA 0.912 57.028 56.287 -0.285 0.000 0.960 128 K CB -0.399 31.965 32.500 -0.227 0.000 0.743 128 K HN 0.676 nan 8.250 nan 0.000 0.458 129 A N 1.774 124.416 122.820 -0.298 0.000 2.070 129 A HA -0.102 4.219 4.320 0.002 0.000 0.220 129 A C 1.984 179.378 177.584 -0.316 0.000 1.159 129 A CA 1.215 53.074 52.037 -0.297 0.000 0.656 129 A CB -0.734 18.139 19.000 -0.213 0.000 0.800 129 A HN 0.446 nan 8.150 nan 0.000 0.453 130 I N -3.111 117.285 120.570 -0.289 0.000 3.793 130 I HA 0.275 4.446 4.170 0.002 0.000 0.315 130 I C -0.241 175.835 176.117 -0.069 0.000 1.275 130 I CA -0.154 61.071 61.300 -0.124 0.000 1.214 130 I CB -0.128 37.662 38.000 -0.351 0.000 1.018 130 I HN -0.009 nan 8.210 nan 0.000 0.439 131 L N 2.189 123.197 121.223 -0.359 0.000 2.278 131 L HA 0.445 4.786 4.340 0.002 0.000 0.287 131 L C -0.907 175.720 176.870 -0.406 0.000 1.072 131 L CA -0.132 54.487 54.840 -0.369 0.000 0.819 131 L CB 0.323 41.873 42.059 -0.847 0.000 1.176 131 L HN 0.015 nan 8.230 nan 0.000 0.435 132 F N 3.291 123.294 119.950 0.088 0.000 2.579 132 F HA 0.623 5.150 4.527 0.001 0.000 0.324 132 F C -0.100 175.876 175.800 0.293 0.000 1.058 132 F CA -0.724 57.383 58.000 0.177 0.000 0.944 132 F CB 1.827 40.955 39.000 0.213 0.000 1.245 132 F HN 0.162 nan 8.300 nan 0.000 0.477 133 L N 3.962 125.483 121.223 0.497 0.000 2.343 133 L HA 0.460 4.801 4.340 0.002 0.000 0.278 133 L C -2.615 174.472 176.870 0.362 0.000 0.996 133 L CA -1.971 53.091 54.840 0.370 0.000 0.831 133 L CB 2.103 44.390 42.059 0.380 0.000 1.232 133 L HN 0.266 nan 8.230 nan 0.000 0.413 134 P HA 0.349 nan 4.420 nan 0.000 0.287 134 P C -1.119 176.288 177.300 0.179 0.000 1.294 134 P CA -0.184 63.055 63.100 0.232 0.000 0.776 134 P CB 0.981 32.797 31.700 0.193 0.000 0.889 135 L N 5.648 126.986 121.223 0.192 0.000 2.346 135 L HA 0.533 4.874 4.340 0.002 0.000 0.274 135 L C -2.170 174.753 176.870 0.089 0.000 1.007 135 L CA -3.003 51.916 54.840 0.132 0.000 0.818 135 L CB 2.023 44.173 42.059 0.151 0.000 1.284 135 L HN 0.143 nan 8.230 nan 0.000 0.424 136 P HA -0.000 nan 4.420 nan 0.000 0.267 136 P C -0.337 176.966 177.300 0.005 0.000 1.201 136 P CA 0.008 63.123 63.100 0.026 0.000 0.775 136 P CB 1.078 32.785 31.700 0.011 0.000 0.854 137 V N 0.000 119.910 119.914 -0.007 0.000 2.409 137 V HA 0.000 4.121 4.120 0.002 0.000 0.244 137 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 137 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556