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 1qt7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID NGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.751 176.300 -0.915 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.874 0.000 0.988 1 M CB 0.000 31.732 32.600 -1.446 0.000 1.302 2 N N 2.064 120.303 118.700 -0.770 0.000 3.020 2 N HA 0.473 5.212 4.740 -0.001 0.000 0.248 2 N C -0.087 175.240 175.510 -0.305 0.000 1.480 2 N CA -0.644 52.183 53.050 -0.372 0.000 0.874 2 N CB 0.253 38.693 38.487 -0.078 0.000 1.433 2 N HN 0.597 nan 8.380 nan 0.000 0.530 3 I N -0.216 120.296 120.570 -0.097 0.000 2.194 3 I HA -0.092 4.077 4.170 -0.001 0.000 0.246 3 I C 1.198 177.144 176.117 -0.286 0.000 1.093 3 I CA 1.534 62.720 61.300 -0.191 0.000 1.355 3 I CB -0.502 37.352 38.000 -0.244 0.000 1.046 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 0.900 120.769 119.950 -0.134 0.000 2.075 4 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 4 F C 2.545 178.379 175.800 0.058 0.000 1.113 4 F CA 1.975 59.943 58.000 -0.052 0.000 1.218 4 F CB -0.814 38.142 39.000 -0.074 0.000 0.984 4 F HN 0.090 nan 8.300 nan 0.000 0.472 5 E N -0.100 120.164 120.200 0.106 0.000 2.110 5 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 5 E C 2.195 178.737 176.600 -0.097 0.000 0.988 5 E CA 1.404 57.796 56.400 -0.013 0.000 0.804 5 E CB -0.307 29.305 29.700 -0.147 0.000 0.745 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.680 120.134 119.600 -0.242 0.000 2.065 6 M HA -0.198 4.281 4.480 -0.001 0.000 0.259 6 M C 2.091 178.297 176.300 -0.158 0.000 1.069 6 M CA 1.598 56.677 55.300 -0.368 0.000 1.110 6 M CB -0.020 32.311 32.600 -0.448 0.000 1.328 6 M HN 0.115 nan 8.290 nan 0.000 0.405 7 L N -0.289 120.871 121.223 -0.105 0.000 2.275 7 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 7 L C 2.555 179.387 176.870 -0.062 0.000 1.119 7 L CA 0.704 55.485 54.840 -0.098 0.000 0.790 7 L CB -0.537 41.398 42.059 -0.206 0.000 0.919 7 L HN 0.341 nan 8.230 nan 0.000 0.443 8 R N 0.920 121.419 120.500 -0.001 0.000 2.092 8 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 8 R C 2.006 178.280 176.300 -0.042 0.000 1.119 8 R CA 1.551 57.593 56.100 -0.096 0.000 0.970 8 R CB -0.437 29.848 30.300 -0.024 0.000 0.864 8 R HN 0.242 nan 8.270 nan 0.000 0.440 9 I N 0.559 121.141 120.570 0.021 0.000 2.252 9 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 9 I C 1.352 177.522 176.117 0.088 0.000 1.102 9 I CA 1.534 62.880 61.300 0.076 0.000 1.385 9 I CB -0.237 37.871 38.000 0.180 0.000 1.064 9 I HN 0.173 nan 8.210 nan 0.000 0.414 10 D N 0.272 120.743 120.400 0.118 0.000 2.224 10 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 10 D C 1.702 178.047 176.300 0.075 0.000 0.965 10 D CA 0.946 55.019 54.000 0.121 0.000 0.852 10 D CB -0.158 40.742 40.800 0.167 0.000 0.947 10 D HN 0.383 nan 8.370 nan 0.000 0.494 11 N N -0.364 118.353 118.700 0.029 0.000 2.407 11 N HA 0.136 4.875 4.740 -0.001 0.000 0.182 11 N C 1.155 176.665 175.510 -0.001 0.000 1.079 11 N CA 0.763 53.840 53.050 0.045 0.000 0.882 11 N CB 1.786 40.303 38.487 0.050 0.000 1.106 11 N HN 0.133 nan 8.380 nan 0.000 0.461 12 G N 1.567 110.337 108.800 -0.050 0.000 2.828 12 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.463 12 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.463 12 G C -1.135 173.707 174.900 -0.097 0.000 1.394 12 G CA -0.413 44.642 45.100 -0.075 0.000 0.862 12 G HN 0.282 nan 8.290 nan 0.000 0.540 13 L N -0.081 121.084 121.223 -0.096 0.000 2.404 13 L HA 0.872 5.212 4.340 -0.001 0.000 0.272 13 L C -0.035 176.791 176.870 -0.074 0.000 0.980 13 L CA -0.661 54.133 54.840 -0.076 0.000 0.836 13 L CB 1.592 43.609 42.059 -0.070 0.000 1.238 13 L HN 0.756 nan 8.230 nan 0.000 0.408 14 R N 5.328 125.806 120.500 -0.038 0.000 2.513 14 R HA 0.472 4.811 4.340 -0.001 0.000 0.301 14 R C 0.127 176.474 176.300 0.078 0.000 0.968 14 R CA -0.673 55.404 56.100 -0.037 0.000 0.872 14 R CB 1.857 32.025 30.300 -0.219 0.000 1.177 14 R HN 0.741 nan 8.270 nan 0.000 0.444 15 L N 1.789 123.045 121.223 0.054 0.000 2.558 15 L HA 0.131 4.471 4.340 -0.001 0.000 0.225 15 L C 0.314 177.235 176.870 0.085 0.000 1.128 15 L CA 0.736 55.615 54.840 0.064 0.000 0.868 15 L CB -0.207 41.872 42.059 0.035 0.000 1.006 15 L HN 0.302 nan 8.230 nan 0.000 0.454 16 K N 0.738 121.207 120.400 0.116 0.000 2.328 16 K HA 0.487 4.806 4.320 -0.001 0.000 0.246 16 K C -0.397 176.329 176.600 0.210 0.000 0.955 16 K CA -0.985 55.376 56.287 0.123 0.000 0.817 16 K CB 2.491 35.050 32.500 0.098 0.000 1.208 16 K HN -0.128 nan 8.250 nan 0.000 0.432 17 I N 2.475 123.140 120.570 0.157 0.000 2.845 17 I HA -0.110 4.059 4.170 -0.001 0.000 0.296 17 I C -0.006 176.277 176.117 0.277 0.000 1.216 17 I CA 0.424 61.823 61.300 0.164 0.000 1.438 17 I CB -0.348 37.684 38.000 0.054 0.000 1.342 17 I HN 0.592 nan 8.210 nan 0.000 0.577 18 Y N 4.060 124.465 120.300 0.176 0.000 2.689 18 Y HA 0.622 5.171 4.550 -0.001 0.000 0.333 18 Y C -1.275 174.724 175.900 0.166 0.000 1.190 18 Y CA -1.561 56.632 58.100 0.156 0.000 1.063 18 Y CB 1.000 39.514 38.460 0.090 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.466 19 K N 2.352 122.838 120.400 0.143 0.000 2.185 19 K HA 0.212 4.531 4.320 -0.001 0.000 0.269 19 K C -0.907 175.728 176.600 0.058 0.000 0.987 19 K CA -0.788 55.461 56.287 -0.064 0.000 0.865 19 K CB 1.228 33.659 32.500 -0.116 0.000 1.090 19 K HN 0.836 nan 8.250 nan 0.000 0.450 20 D N 0.683 121.040 120.400 -0.072 0.000 2.376 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.268 20 D C 1.171 177.478 176.300 0.011 0.000 1.252 20 D CA -0.185 53.861 54.000 0.077 0.000 1.041 20 D CB -0.102 40.722 40.800 0.040 0.000 1.109 20 D HN 0.549 nan 8.370 nan 0.000 0.552 21 T N -3.095 111.472 114.554 0.022 0.000 2.929 21 T HA -0.119 4.231 4.350 -0.001 0.000 0.271 21 T C 1.022 175.653 174.700 -0.115 0.000 1.085 21 T CA 0.855 62.939 62.100 -0.026 0.000 1.125 21 T CB -0.233 68.636 68.868 0.001 0.000 0.874 21 T HN 0.385 nan 8.240 nan 0.000 0.494 22 E N 0.942 121.007 120.200 -0.225 0.000 2.479 22 E HA 0.256 4.606 4.350 -0.001 0.000 0.193 22 E C 1.542 177.754 176.600 -0.648 0.000 1.049 22 E CA 0.514 56.657 56.400 -0.428 0.000 0.870 22 E CB 0.120 29.450 29.700 -0.617 0.000 0.944 22 E HN 0.739 nan 8.360 nan 0.000 0.492 23 G N 1.206 109.724 108.800 -0.471 0.000 2.132 23 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.234 23 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.234 23 G C -0.149 174.499 174.900 -0.421 0.000 0.989 23 G CA -0.088 44.774 45.100 -0.396 0.000 0.676 23 G HN 0.303 nan 8.290 nan 0.000 0.522 24 Y N -0.726 119.441 120.300 -0.220 0.000 2.334 24 Y HA 0.552 5.101 4.550 -0.001 0.000 0.328 24 Y C 0.947 176.671 175.900 -0.294 0.000 1.130 24 Y CA -1.467 56.479 58.100 -0.256 0.000 1.163 24 Y CB 0.919 39.300 38.460 -0.131 0.000 1.207 24 Y HN 0.162 nan 8.280 nan 0.000 0.471 25 Y N 2.009 122.358 120.300 0.082 0.000 2.650 25 Y HA 0.103 4.652 4.550 -0.001 0.000 0.331 25 Y C 0.447 176.261 175.900 -0.143 0.000 1.165 25 Y CA 0.347 58.410 58.100 -0.061 0.000 1.473 25 Y CB 0.377 38.824 38.460 -0.022 0.000 1.224 25 Y HN 0.533 nan 8.280 nan 0.000 0.533 26 T N 4.798 119.239 114.554 -0.188 0.000 2.883 26 T HA 0.689 5.038 4.350 -0.001 0.000 0.296 26 T C -1.239 173.273 174.700 -0.313 0.000 1.117 26 T CA -0.747 61.158 62.100 -0.325 0.000 1.006 26 T CB 2.168 70.661 68.868 -0.624 0.000 1.191 26 T HN 0.528 nan 8.240 nan 0.000 0.508 27 I N -0.501 120.080 120.570 0.018 0.000 3.093 27 I HA 0.565 4.734 4.170 -0.001 0.000 0.308 27 I C 0.561 176.862 176.117 0.307 0.000 1.303 27 I CA 0.297 61.737 61.300 0.233 0.000 0.975 27 I CB 1.620 39.718 38.000 0.164 0.000 1.286 27 I HN 0.919 nan 8.210 nan 0.000 0.459 28 G N 4.587 113.551 108.800 0.274 0.000 2.561 28 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.289 28 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.289 28 G C -0.059 174.933 174.900 0.153 0.000 1.169 28 G CA 0.348 45.552 45.100 0.173 0.000 0.980 28 G HN 0.736 nan 8.290 nan 0.000 0.550 29 I N 2.806 123.422 120.570 0.077 0.000 2.234 29 I HA 0.463 4.632 4.170 -0.001 0.000 0.287 29 I C 1.457 177.691 176.117 0.195 0.000 1.131 29 I CA 0.850 62.110 61.300 -0.067 0.000 1.335 29 I CB 0.089 37.701 38.000 -0.646 0.000 1.511 29 I HN 1.760 nan 8.210 nan 0.000 0.588 30 G N 2.710 111.688 108.800 0.297 0.000 2.198 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 30 G C 0.172 175.236 174.900 0.273 0.000 1.025 30 G CA 0.043 45.366 45.100 0.372 0.000 0.769 30 G HN 0.740 nan 8.290 nan 0.000 0.507 31 H N -0.324 118.845 119.070 0.165 0.000 2.846 31 H HA 0.526 5.081 4.556 -0.001 0.000 0.278 31 H C 0.701 176.035 175.328 0.011 0.000 1.117 31 H CA -0.826 55.264 56.048 0.069 0.000 1.406 31 H CB 0.405 30.226 29.762 0.098 0.000 1.445 31 H HN 0.372 nan 8.280 nan 0.000 0.469 32 L N 5.598 126.562 121.223 -0.431 0.000 2.513 32 L HA 0.044 4.383 4.340 -0.001 0.000 0.272 32 L C -0.165 176.531 176.870 -0.291 0.000 1.187 32 L CA 0.522 55.194 54.840 -0.281 0.000 0.895 32 L CB 0.253 42.175 42.059 -0.228 0.000 1.147 32 L HN 0.869 nan 8.230 nan 0.000 0.483 33 L N 3.049 124.225 121.223 -0.078 0.000 2.200 33 L HA 0.254 4.594 4.340 -0.001 0.000 0.200 33 L C 0.833 177.685 176.870 -0.030 0.000 1.072 33 L CA 0.720 55.562 54.840 0.002 0.000 0.787 33 L CB -0.031 42.074 42.059 0.075 0.000 0.957 33 L HN 0.788 nan 8.230 nan 0.000 0.459 34 T N -2.003 112.538 114.554 -0.021 0.000 2.886 34 T HA 0.230 4.579 4.350 -0.001 0.000 0.330 34 T C -0.422 174.187 174.700 -0.152 0.000 1.488 34 T CA -0.611 61.452 62.100 -0.062 0.000 1.054 34 T CB 1.775 70.650 68.868 0.012 0.000 1.348 34 T HN -0.101 nan 8.240 nan 0.000 0.489 35 K N 1.051 121.259 120.400 -0.320 0.000 2.404 35 K HA 0.264 4.583 4.320 -0.001 0.000 0.194 35 K C 0.743 177.225 176.600 -0.198 0.000 1.023 35 K CA -0.018 55.873 56.287 -0.660 0.000 1.094 35 K CB 0.379 32.411 32.500 -0.780 0.000 0.841 35 K HN 0.416 nan 8.250 nan 0.000 0.523 36 S N 1.216 116.893 115.700 -0.038 0.000 2.565 36 S HA 0.143 4.612 4.470 -0.001 0.000 0.276 36 S C -1.819 172.897 174.600 0.193 0.000 1.326 36 S CA -1.533 56.705 58.200 0.064 0.000 1.045 36 S CB 0.689 63.915 63.200 0.043 0.000 0.918 36 S HN -0.039 nan 8.310 nan 0.000 0.505 37 P HA 0.050 nan 4.420 nan 0.000 0.237 37 P C 0.090 177.586 177.300 0.327 0.000 1.178 37 P CA 0.328 63.548 63.100 0.201 0.000 0.766 37 P CB -0.040 31.728 31.700 0.113 0.000 0.876 38 S N 0.232 116.077 115.700 0.242 0.000 2.452 38 S HA 0.197 4.667 4.470 -0.001 0.000 0.284 38 S C 1.038 175.627 174.600 -0.018 0.000 1.171 38 S CA -0.717 57.559 58.200 0.128 0.000 1.064 38 S CB 0.101 63.331 63.200 0.051 0.000 0.967 38 S HN -0.154 nan 8.310 nan 0.000 0.484 39 L N 6.170 127.311 121.223 -0.137 0.000 2.131 39 L HA -0.033 4.306 4.340 -0.001 0.000 0.210 39 L C 1.910 178.607 176.870 -0.289 0.000 1.092 39 L CA 1.844 56.398 54.840 -0.476 0.000 0.759 39 L CB -0.794 41.087 42.059 -0.295 0.000 0.903 39 L HN 0.680 nan 8.230 nan 0.000 0.435 40 N N 0.158 118.777 118.700 -0.135 0.000 2.084 40 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 40 N C 1.850 177.312 175.510 -0.080 0.000 1.030 40 N CA 1.602 54.599 53.050 -0.088 0.000 0.849 40 N CB -0.436 38.024 38.487 -0.045 0.000 1.012 40 N HN 0.503 nan 8.380 nan 0.000 0.423 41 A N 1.143 123.926 122.820 -0.061 0.000 1.940 41 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 41 A C 2.385 179.934 177.584 -0.058 0.000 1.176 41 A CA 1.975 53.988 52.037 -0.039 0.000 0.631 41 A CB -0.727 18.270 19.000 -0.005 0.000 0.814 41 A HN 0.342 nan 8.150 nan 0.000 0.446 42 A N -0.412 122.331 122.820 -0.128 0.000 1.898 42 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 42 A C 2.102 179.620 177.584 -0.109 0.000 1.181 42 A CA 1.920 53.870 52.037 -0.145 0.000 0.620 42 A CB -0.411 18.351 19.000 -0.397 0.000 0.819 42 A HN 0.508 nan 8.150 nan 0.000 0.442 43 K N -0.510 119.808 120.400 -0.137 0.000 2.057 43 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 43 K C 2.474 179.045 176.600 -0.048 0.000 1.049 43 K CA 1.425 57.660 56.287 -0.087 0.000 0.931 43 K CB -0.198 32.250 32.500 -0.086 0.000 0.714 43 K HN 0.436 nan 8.250 nan 0.000 0.440 44 S N 0.472 116.146 115.700 -0.044 0.000 2.355 44 S HA -0.131 4.339 4.470 -0.001 0.000 0.222 44 S C 1.721 176.313 174.600 -0.013 0.000 1.031 44 S CA 1.104 59.289 58.200 -0.025 0.000 0.993 44 S CB -0.107 63.080 63.200 -0.022 0.000 0.859 44 S HN 0.214 nan 8.310 nan 0.000 0.453 45 E N 0.924 121.118 120.200 -0.010 0.000 2.077 45 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 45 E C 2.090 178.703 176.600 0.022 0.000 0.989 45 E CA 0.819 57.225 56.400 0.011 0.000 0.800 45 E CB -0.620 29.092 29.700 0.020 0.000 0.746 45 E HN 0.447 nan 8.360 nan 0.000 0.452 46 L N 1.923 123.154 121.223 0.013 0.000 2.017 46 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 46 L C 1.545 178.414 176.870 -0.001 0.000 1.073 46 L CA 1.954 56.802 54.840 0.014 0.000 0.745 46 L CB -0.549 41.514 42.059 0.007 0.000 0.894 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.342 120.055 120.400 -0.006 0.000 2.123 47 D HA -0.236 4.403 4.640 -0.001 0.000 0.196 47 D C 2.165 178.461 176.300 -0.006 0.000 0.992 47 D CA 1.513 55.509 54.000 -0.008 0.000 0.833 47 D CB -0.100 40.694 40.800 -0.010 0.000 0.954 47 D HN 0.402 nan 8.370 nan 0.000 0.455 48 K N 0.409 120.808 120.400 -0.003 0.000 2.057 48 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 48 K C 1.945 178.545 176.600 -0.000 0.000 1.049 48 K CA 1.304 57.591 56.287 0.000 0.000 0.931 48 K CB -0.040 32.462 32.500 0.004 0.000 0.714 48 K HN 0.046 nan 8.250 nan 0.000 0.440 49 A N 0.941 123.761 122.820 0.000 0.000 1.930 49 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 49 A C 1.924 179.488 177.584 -0.033 0.000 1.175 49 A CA 1.087 53.115 52.037 -0.015 0.000 0.627 49 A CB -0.277 18.703 19.000 -0.034 0.000 0.815 49 A HN 0.297 nan 8.150 nan 0.000 0.443 50 I N -1.478 119.076 120.570 -0.027 0.000 2.852 50 I HA 0.107 4.276 4.170 -0.001 0.000 0.264 50 I C 1.821 177.930 176.117 -0.013 0.000 1.179 50 I CA 1.350 62.636 61.300 -0.024 0.000 1.480 50 I CB -1.490 36.499 38.000 -0.019 0.000 1.111 50 I HN 0.514 nan 8.210 nan 0.000 0.441 51 G N 2.752 111.547 108.800 -0.010 0.000 2.137 51 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.237 51 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.237 51 G C 0.376 175.272 174.900 -0.005 0.000 1.002 51 G CA 0.460 45.557 45.100 -0.006 0.000 0.702 51 G HN 0.610 nan 8.290 nan 0.000 0.515 52 R N -1.744 118.752 120.500 -0.006 0.000 2.716 52 R HA 0.503 4.843 4.340 -0.001 0.000 0.271 52 R C -1.097 175.200 176.300 -0.005 0.000 1.028 52 R CA -0.841 55.257 56.100 -0.005 0.000 0.883 52 R CB 0.294 30.592 30.300 -0.004 0.000 1.250 52 R HN 0.041 nan 8.270 nan 0.000 0.465 53 N N 0.717 119.414 118.700 -0.005 0.000 2.415 53 N HA 0.024 4.764 4.740 -0.001 0.000 0.250 53 N C 0.835 176.342 175.510 -0.005 0.000 1.127 53 N CA 0.195 53.241 53.050 -0.006 0.000 0.945 53 N CB 1.216 39.699 38.487 -0.006 0.000 1.196 53 N HN 0.676 nan 8.380 nan 0.000 0.499 54 T N 0.536 115.087 114.554 -0.006 0.000 2.978 54 T HA -0.011 4.338 4.350 -0.001 0.000 0.262 54 T C 0.978 175.676 174.700 -0.003 0.000 1.063 54 T CA 0.334 62.432 62.100 -0.003 0.000 1.140 54 T CB -0.111 68.756 68.868 -0.001 0.000 0.886 54 T HN 0.553 nan 8.240 nan 0.000 0.470 55 N N 0.745 119.440 118.700 -0.008 0.000 2.776 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.250 55 N C 0.901 176.407 175.510 -0.007 0.000 1.112 55 N CA 1.496 54.541 53.050 -0.008 0.000 0.733 55 N CB -1.635 36.850 38.487 -0.004 0.000 1.097 55 N HN 1.185 nan 8.380 nan 0.000 0.558 56 G N -2.599 106.196 108.800 -0.009 0.000 2.155 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.257 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.257 56 G C -0.096 174.816 174.900 0.021 0.000 0.983 56 G CA 0.520 45.619 45.100 -0.003 0.000 0.676 56 G HN 0.880 nan 8.290 nan 0.000 0.528 57 V N 1.685 121.610 119.914 0.019 0.000 2.656 57 V HA 0.786 4.906 4.120 -0.001 0.000 0.307 57 V C 0.494 176.602 176.094 0.023 0.000 1.051 57 V CA -0.409 61.908 62.300 0.027 0.000 0.893 57 V CB 1.892 33.727 31.823 0.021 0.000 0.999 57 V HN 0.685 nan 8.190 nan 0.000 0.426 58 I N 1.060 121.648 120.570 0.030 0.000 3.108 58 I HA 0.875 5.045 4.170 -0.001 0.000 0.312 58 I C 0.210 176.340 176.117 0.022 0.000 1.095 58 I CA -0.642 60.672 61.300 0.023 0.000 1.000 58 I CB 2.520 40.534 38.000 0.024 0.000 1.229 58 I HN 0.645 nan 8.210 nan 0.000 0.454 59 T N -1.145 113.419 114.554 0.017 0.000 2.881 59 T HA 0.291 4.641 4.350 -0.001 0.000 0.278 59 T C 0.789 175.501 174.700 0.020 0.000 0.982 59 T CA -0.494 61.615 62.100 0.015 0.000 0.989 59 T CB 1.779 70.654 68.868 0.011 0.000 1.058 59 T HN 0.902 nan 8.240 nan 0.000 0.529 60 K N 0.385 120.795 120.400 0.017 0.000 2.063 60 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 60 K C 1.538 178.154 176.600 0.027 0.000 1.048 60 K CA 2.137 58.435 56.287 0.019 0.000 0.928 60 K CB -0.471 32.036 32.500 0.011 0.000 0.713 60 K HN 0.710 nan 8.250 nan 0.000 0.442 61 D N 0.361 120.774 120.400 0.021 0.000 2.123 61 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 61 D C 1.685 178.003 176.300 0.030 0.000 0.992 61 D CA 1.361 55.374 54.000 0.023 0.000 0.833 61 D CB 0.123 40.931 40.800 0.013 0.000 0.954 61 D HN 0.336 nan 8.370 nan 0.000 0.455 62 E N 0.050 120.264 120.200 0.024 0.000 2.110 62 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 62 E C 2.112 178.732 176.600 0.033 0.000 0.988 62 E CA 0.871 57.282 56.400 0.020 0.000 0.804 62 E CB -0.080 29.627 29.700 0.010 0.000 0.745 62 E HN 0.253 nan 8.360 nan 0.000 0.458 63 A N 1.302 124.149 122.820 0.046 0.000 1.902 63 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 63 A C 1.923 179.585 177.584 0.129 0.000 1.181 63 A CA 1.548 53.626 52.037 0.068 0.000 0.623 63 A CB -0.394 18.638 19.000 0.053 0.000 0.818 63 A HN 0.151 nan 8.150 nan 0.000 0.443 64 E N -0.713 119.563 120.200 0.128 0.000 2.150 64 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 64 E C 2.062 178.784 176.600 0.204 0.000 0.985 64 E CA 1.222 57.745 56.400 0.204 0.000 0.814 64 E CB -0.052 29.726 29.700 0.131 0.000 0.752 64 E HN 0.647 nan 8.360 nan 0.000 0.466 65 K N 0.663 121.133 120.400 0.117 0.000 2.025 65 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 65 K C 2.036 178.701 176.600 0.109 0.000 1.049 65 K CA 0.822 57.161 56.287 0.086 0.000 0.933 65 K CB 0.023 32.547 32.500 0.039 0.000 0.714 65 K HN 0.084 nan 8.250 nan 0.000 0.438 66 L N 0.148 121.425 121.223 0.090 0.000 2.046 66 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 66 L C 2.365 179.402 176.870 0.278 0.000 1.077 66 L CA 1.322 56.197 54.840 0.058 0.000 0.747 66 L CB -0.465 41.532 42.059 -0.104 0.000 0.896 66 L HN 0.262 nan 8.230 nan 0.000 0.432 67 F N 1.001 121.052 119.950 0.168 0.000 2.095 67 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 67 F C 2.546 178.541 175.800 0.326 0.000 1.104 67 F CA 1.313 59.482 58.000 0.282 0.000 1.232 67 F CB -0.027 39.129 39.000 0.260 0.000 0.987 67 F HN 0.177 nan 8.300 nan 0.000 0.475 68 N N 0.525 119.376 118.700 0.252 0.000 2.104 68 N HA -0.219 4.520 4.740 -0.001 0.000 0.190 68 N C 1.684 177.277 175.510 0.139 0.000 1.024 68 N CA 1.632 54.786 53.050 0.174 0.000 0.853 68 N CB -0.556 37.986 38.487 0.092 0.000 1.008 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.406 120.287 119.800 0.134 0.000 2.084 69 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 69 Q C 1.166 177.236 176.000 0.116 0.000 0.978 69 Q CA 1.077 56.942 55.803 0.103 0.000 0.844 69 Q CB 0.026 28.815 28.738 0.085 0.000 0.898 69 Q HN 0.314 nan 8.270 nan 0.000 0.426 70 D N -0.165 120.349 120.400 0.190 0.000 2.117 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 70 D C 1.959 178.371 176.300 0.188 0.000 0.982 70 D CA 0.867 54.980 54.000 0.189 0.000 0.828 70 D CB -0.108 40.870 40.800 0.298 0.000 0.967 70 D HN 0.043 nan 8.370 nan 0.000 0.464 71 V N 0.940 120.936 119.914 0.136 0.000 2.343 71 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 71 V C 2.094 178.176 176.094 -0.021 0.000 1.051 71 V CA 1.803 64.076 62.300 -0.044 0.000 1.036 71 V CB -0.463 31.030 31.823 -0.550 0.000 0.654 71 V HN 0.080 nan 8.190 nan 0.000 0.451 72 D N 0.143 120.555 120.400 0.020 0.000 2.104 72 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 72 D C 2.147 178.451 176.300 0.007 0.000 0.994 72 D CA 1.599 55.612 54.000 0.023 0.000 0.830 72 D CB -0.190 40.637 40.800 0.045 0.000 0.959 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 A N 0.423 123.254 122.820 0.018 0.000 1.908 73 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 73 A C 2.348 179.922 177.584 -0.018 0.000 1.181 73 A CA 2.368 54.405 52.037 -0.000 0.000 0.627 73 A CB -1.123 17.879 19.000 0.002 0.000 0.818 73 A HN 0.325 nan 8.150 nan 0.000 0.445 74 A N -0.561 122.260 122.820 0.002 0.000 1.877 74 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 74 A C 2.251 179.807 177.584 -0.046 0.000 1.186 74 A CA 1.894 53.932 52.037 0.002 0.000 0.620 74 A CB -1.076 17.980 19.000 0.094 0.000 0.822 74 A HN 0.427 nan 8.150 nan 0.000 0.443 75 V N 0.543 120.422 119.914 -0.058 0.000 2.287 75 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 75 V C 2.757 178.761 176.094 -0.149 0.000 1.053 75 V CA 2.223 64.450 62.300 -0.122 0.000 1.027 75 V CB -0.849 30.925 31.823 -0.082 0.000 0.646 75 V HN 0.493 nan 8.190 nan 0.000 0.447 76 R N 0.434 120.881 120.500 -0.087 0.000 2.081 76 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 76 R C 2.476 178.727 176.300 -0.082 0.000 1.131 76 R CA 1.506 57.559 56.100 -0.078 0.000 0.960 76 R CB -1.356 28.918 30.300 -0.044 0.000 0.856 76 R HN 0.582 nan 8.270 nan 0.000 0.436 77 G N 1.462 110.218 108.800 -0.072 0.000 2.442 77 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 77 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 77 G C 1.635 176.484 174.900 -0.085 0.000 1.141 77 G CA 0.491 45.551 45.100 -0.066 0.000 0.763 77 G HN 0.199 nan 8.290 nan 0.000 0.554 78 I N 0.420 120.915 120.570 -0.126 0.000 2.127 78 I HA -0.172 3.998 4.170 -0.001 0.000 0.241 78 I C 2.700 178.715 176.117 -0.169 0.000 1.075 78 I CA 0.923 62.124 61.300 -0.164 0.000 1.334 78 I CB -0.233 37.583 38.000 -0.306 0.000 1.040 78 I HN 0.128 nan 8.210 nan 0.000 0.405 79 L N 0.094 121.191 121.223 -0.211 0.000 2.187 79 L HA -0.180 4.159 4.340 -0.001 0.000 0.213 79 L C 2.495 179.317 176.870 -0.079 0.000 1.100 79 L CA 1.043 55.791 54.840 -0.155 0.000 0.765 79 L CB -0.607 41.366 42.059 -0.144 0.000 0.904 79 L HN 0.251 nan 8.230 nan 0.000 0.437 80 R N -0.598 119.860 120.500 -0.070 0.000 2.246 80 R HA 0.086 4.425 4.340 -0.001 0.000 0.199 80 R C 0.702 176.982 176.300 -0.033 0.000 0.984 80 R CA -0.003 56.071 56.100 -0.043 0.000 1.015 80 R CB -0.539 29.738 30.300 -0.038 0.000 0.930 80 R HN 0.298 nan 8.270 nan 0.000 0.475 81 N N 1.268 119.945 118.700 -0.039 0.000 2.458 81 N HA 0.087 4.826 4.740 -0.001 0.000 0.270 81 N C 0.562 176.065 175.510 -0.012 0.000 1.102 81 N CA 0.202 53.238 53.050 -0.024 0.000 0.967 81 N CB 1.700 40.172 38.487 -0.025 0.000 1.078 81 N HN 0.015 nan 8.380 nan 0.000 0.471 82 A N 4.582 127.399 122.820 -0.005 0.000 2.019 82 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 82 A C 1.894 179.483 177.584 0.010 0.000 1.164 82 A CA 1.279 53.318 52.037 0.003 0.000 0.644 82 A CB -0.031 18.970 19.000 0.003 0.000 0.805 82 A HN 0.790 nan 8.150 nan 0.000 0.449 83 K N -0.785 119.621 120.400 0.010 0.000 2.262 83 K HA 0.231 4.550 4.320 -0.001 0.000 0.200 83 K C 1.582 178.198 176.600 0.026 0.000 1.049 83 K CA 0.534 56.831 56.287 0.018 0.000 0.979 83 K CB -0.066 32.446 32.500 0.019 0.000 0.773 83 K HN 0.441 nan 8.250 nan 0.000 0.474 84 L N 0.726 121.962 121.223 0.021 0.000 2.168 84 L HA -0.015 4.325 4.340 -0.001 0.000 0.203 84 L C 2.465 179.374 176.870 0.065 0.000 1.078 84 L CA 0.738 55.599 54.840 0.035 0.000 0.780 84 L CB -0.315 41.749 42.059 0.008 0.000 0.939 84 L HN 0.061 nan 8.230 nan 0.000 0.451 85 K N 0.603 121.024 120.400 0.034 0.000 2.059 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 85 K C -0.502 176.165 176.600 0.113 0.000 1.050 85 K CA 1.939 58.258 56.287 0.053 0.000 0.927 85 K CB -0.816 31.694 32.500 0.016 0.000 0.714 85 K HN 0.186 nan 8.250 nan 0.000 0.447 86 P HA -0.098 nan 4.420 nan 0.000 0.217 86 P C 1.462 178.818 177.300 0.093 0.000 1.151 86 P CA 0.917 64.063 63.100 0.075 0.000 0.828 86 P CB 0.034 31.761 31.700 0.046 0.000 0.788 87 V N -1.073 118.902 119.914 0.102 0.000 2.307 87 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 87 V C 2.410 178.596 176.094 0.153 0.000 1.045 87 V CA 1.727 64.092 62.300 0.108 0.000 1.024 87 V CB -1.572 30.308 31.823 0.095 0.000 0.651 87 V HN 0.008 nan 8.190 nan 0.000 0.449 88 Y N 1.389 121.721 120.300 0.053 0.000 2.165 88 Y HA -0.279 4.269 4.550 -0.002 0.000 0.286 88 Y C 2.388 178.320 175.900 0.053 0.000 1.155 88 Y CA 2.152 60.287 58.100 0.058 0.000 1.164 88 Y CB -0.241 38.242 38.460 0.040 0.000 0.978 88 Y HN 0.287 nan 8.280 nan 0.000 0.513 89 D N -0.871 119.673 120.400 0.240 0.000 2.219 89 D HA -0.146 4.493 4.640 -0.001 0.000 0.205 89 D C 2.330 178.655 176.300 0.042 0.000 0.970 89 D CA 1.507 55.586 54.000 0.132 0.000 0.851 89 D CB -0.337 40.543 40.800 0.133 0.000 0.943 89 D HN 0.491 nan 8.370 nan 0.000 0.488 90 S N -0.693 115.037 115.700 0.051 0.000 2.522 90 S HA 0.032 4.501 4.470 -0.001 0.000 0.227 90 S C 1.015 175.646 174.600 0.053 0.000 0.986 90 S CA -0.096 58.133 58.200 0.048 0.000 0.929 90 S CB -0.093 63.141 63.200 0.056 0.000 0.769 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.939 124.166 121.223 0.008 0.000 2.421 91 L HA 0.380 4.719 4.340 -0.001 0.000 0.263 91 L C 0.579 177.402 176.870 -0.079 0.000 1.122 91 L CA -0.969 53.873 54.840 0.004 0.000 0.804 91 L CB 0.529 42.562 42.059 -0.044 0.000 1.150 91 L HN 0.360 nan 8.230 nan 0.000 0.457 92 D N 1.077 121.434 120.400 -0.071 0.000 2.384 92 D HA 0.072 4.711 4.640 -0.001 0.000 0.244 92 D C 0.797 176.996 176.300 -0.168 0.000 1.251 92 D CA -0.098 53.839 54.000 -0.106 0.000 0.961 92 D CB 1.289 42.020 40.800 -0.114 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.641 123.377 122.820 -0.139 0.000 1.883 93 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 93 A C 2.397 179.869 177.584 -0.187 0.000 1.186 93 A CA 1.821 53.784 52.037 -0.124 0.000 0.624 93 A CB -0.962 18.016 19.000 -0.037 0.000 0.822 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 V N -0.082 119.649 119.914 -0.304 0.000 2.307 94 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 94 V C 2.570 178.332 176.094 -0.555 0.000 1.045 94 V CA 2.148 64.088 62.300 -0.601 0.000 1.024 94 V CB -0.846 30.484 31.823 -0.822 0.000 0.651 94 V HN 0.518 nan 8.190 nan 0.000 0.449 95 R N -0.283 119.972 120.500 -0.409 0.000 2.148 95 R HA -0.066 4.273 4.340 -0.001 0.000 0.227 95 R C 2.503 178.678 176.300 -0.208 0.000 1.103 95 R CA 0.946 56.857 56.100 -0.315 0.000 0.983 95 R CB -0.307 29.898 30.300 -0.158 0.000 0.874 95 R HN 0.487 nan 8.270 nan 0.000 0.451 96 R N 0.412 120.776 120.500 -0.226 0.000 2.081 96 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 96 R C 2.306 178.566 176.300 -0.067 0.000 1.131 96 R CA 1.426 57.387 56.100 -0.230 0.000 0.960 96 R CB -0.319 29.709 30.300 -0.453 0.000 0.856 96 R HN 0.192 nan 8.270 nan 0.000 0.436 97 A N 1.117 123.862 122.820 -0.125 0.000 1.933 97 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 97 A C 2.334 179.826 177.584 -0.153 0.000 1.175 97 A CA 1.610 53.609 52.037 -0.064 0.000 0.628 97 A CB -0.509 18.519 19.000 0.045 0.000 0.814 97 A HN 0.399 nan 8.150 nan 0.000 0.444 98 A N -0.682 121.918 122.820 -0.366 0.000 1.972 98 A HA -0.000 4.319 4.320 -0.001 0.000 0.219 98 A C 2.102 179.495 177.584 -0.319 0.000 1.169 98 A CA 1.623 53.319 52.037 -0.568 0.000 0.635 98 A CB -0.495 17.614 19.000 -1.486 0.000 0.810 98 A HN 0.600 nan 8.150 nan 0.000 0.446 99 L N -0.113 121.080 121.223 -0.051 0.000 2.072 99 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 99 L C 2.194 179.132 176.870 0.114 0.000 1.079 99 L CA 1.536 56.508 54.840 0.221 0.000 0.752 99 L CB -0.342 41.923 42.059 0.344 0.000 0.906 99 L HN 0.427 nan 8.230 nan 0.000 0.436 100 I N -0.284 120.347 120.570 0.101 0.000 2.226 100 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 100 I C 2.377 178.529 176.117 0.058 0.000 1.100 100 I CA 1.372 62.715 61.300 0.072 0.000 1.374 100 I CB -0.690 37.340 38.000 0.050 0.000 1.057 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.433 120.140 118.700 0.012 0.000 2.069 101 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 101 N C 1.962 177.530 175.510 0.098 0.000 1.031 101 N CA 1.878 54.948 53.050 0.033 0.000 0.852 101 N CB -0.129 38.368 38.487 0.018 0.000 1.018 101 N HN 0.291 nan 8.380 nan 0.000 0.423 102 M N -0.039 119.574 119.600 0.021 0.000 2.117 102 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 102 M C 2.224 178.476 176.300 -0.080 0.000 1.065 102 M CA 1.073 56.305 55.300 -0.114 0.000 1.114 102 M CB -0.165 32.252 32.600 -0.304 0.000 1.361 102 M HN -0.044 nan 8.290 nan 0.000 0.408 103 V N -0.149 119.756 119.914 -0.016 0.000 2.343 103 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 103 V C 2.109 178.242 176.094 0.065 0.000 1.051 103 V CA 1.857 64.154 62.300 -0.005 0.000 1.036 103 V CB -0.793 31.030 31.823 -0.001 0.000 0.654 103 V HN 0.376 nan 8.190 nan 0.000 0.451 104 F N 0.575 120.508 119.950 -0.028 0.000 2.161 104 F HA -0.240 4.286 4.527 -0.002 0.000 0.300 104 F C 2.555 178.369 175.800 0.023 0.000 1.089 104 F CA 2.350 60.355 58.000 0.008 0.000 1.282 104 F CB -0.164 38.858 39.000 0.036 0.000 1.010 104 F HN 0.134 nan 8.300 nan 0.000 0.485 105 Q N -0.004 119.978 119.800 0.303 0.000 2.049 105 Q HA -0.158 4.182 4.340 -0.001 0.000 0.198 105 Q C 1.840 177.885 176.000 0.075 0.000 0.971 105 Q CA 1.966 57.901 55.803 0.220 0.000 0.833 105 Q CB -0.048 28.840 28.738 0.251 0.000 0.896 105 Q HN 0.593 nan 8.270 nan 0.000 0.434 106 M N -2.397 117.200 119.600 -0.006 0.000 2.306 106 M HA 0.417 4.896 4.480 -0.001 0.000 0.292 106 M C 0.373 176.648 176.300 -0.041 0.000 1.018 106 M CA 0.397 55.681 55.300 -0.026 0.000 1.007 106 M CB 1.443 34.007 32.600 -0.060 0.000 1.510 106 M HN 0.118 nan 8.290 nan 0.000 0.537 107 G N 2.880 111.646 108.800 -0.057 0.000 2.733 107 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G C 0.103 174.970 174.900 -0.055 0.000 1.373 107 G CA 0.083 45.147 45.100 -0.059 0.000 0.838 107 G HN 0.774 nan 8.290 nan 0.000 0.588 108 E N -0.625 119.546 120.200 -0.048 0.000 2.153 108 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 108 E C 2.121 178.707 176.600 -0.025 0.000 0.988 108 E CA 2.009 58.385 56.400 -0.041 0.000 0.811 108 E CB -0.296 29.381 29.700 -0.039 0.000 0.746 108 E HN 0.512 nan 8.360 nan 0.000 0.466 109 T N 0.511 115.055 114.554 -0.016 0.000 2.737 109 T HA -0.053 4.296 4.350 -0.001 0.000 0.265 109 T C 1.874 176.590 174.700 0.028 0.000 1.038 109 T CA 1.272 63.374 62.100 0.005 0.000 1.144 109 T CB -0.659 68.211 68.868 0.003 0.000 0.866 109 T HN 0.481 nan 8.240 nan 0.000 0.434 110 G N 1.326 110.139 108.800 0.021 0.000 2.459 110 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 110 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 110 G C 1.698 176.643 174.900 0.075 0.000 1.183 110 G CA 1.094 46.231 45.100 0.062 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.552 111 V N 1.623 121.488 119.914 -0.082 0.000 2.427 111 V HA -0.081 4.038 4.120 -0.001 0.000 0.248 111 V C 3.297 179.393 176.094 0.004 0.000 1.051 111 V CA 1.785 63.962 62.300 -0.205 0.000 1.048 111 V CB -0.907 30.762 31.823 -0.258 0.000 0.666 111 V HN 0.471 nan 8.190 nan 0.000 0.456 112 A N 0.788 123.628 122.820 0.033 0.000 2.076 112 A HA -0.083 4.237 4.320 -0.001 0.000 0.220 112 A C 2.313 179.961 177.584 0.107 0.000 1.160 112 A CA 1.675 53.745 52.037 0.056 0.000 0.653 112 A CB -0.961 18.056 19.000 0.028 0.000 0.801 112 A HN 0.555 nan 8.150 nan 0.000 0.455 113 G N -1.589 107.315 108.800 0.173 0.000 2.534 113 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.217 113 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.217 113 G C 0.708 175.715 174.900 0.179 0.000 1.128 113 G CA 0.127 45.326 45.100 0.165 0.000 0.784 113 G HN 0.502 nan 8.290 nan 0.000 0.542 114 F N 2.436 122.369 119.950 -0.028 0.000 2.859 114 F HA 0.118 4.644 4.527 -0.002 0.000 0.315 114 F C 2.102 177.885 175.800 -0.029 0.000 1.207 114 F CA -0.431 57.553 58.000 -0.027 0.000 1.370 114 F CB -0.309 38.661 39.000 -0.049 0.000 1.314 114 F HN -0.024 nan 8.300 nan 0.000 0.555 115 T N -0.751 113.854 114.554 0.085 0.000 2.592 115 T HA -0.311 4.038 4.350 -0.001 0.000 0.267 115 T C 1.943 176.658 174.700 0.025 0.000 1.060 115 T CA 1.875 64.000 62.100 0.042 0.000 1.167 115 T CB -0.181 68.694 68.868 0.011 0.000 0.863 115 T HN 0.395 nan 8.240 nan 0.000 0.431 116 N N 1.146 119.849 118.700 0.005 0.000 2.084 116 N HA -0.052 4.687 4.740 -0.001 0.000 0.190 116 N C 2.237 177.749 175.510 0.004 0.000 1.030 116 N CA 1.399 54.445 53.050 -0.006 0.000 0.849 116 N CB -0.599 37.874 38.487 -0.024 0.000 1.012 116 N HN 0.366 nan 8.380 nan 0.000 0.423 117 S N 1.508 117.233 115.700 0.041 0.000 2.382 117 S HA 0.021 4.490 4.470 -0.001 0.000 0.228 117 S C 2.216 176.807 174.600 -0.016 0.000 1.027 117 S CA 0.575 58.797 58.200 0.037 0.000 0.991 117 S CB -0.303 62.976 63.200 0.132 0.000 0.823 117 S HN 0.237 nan 8.310 nan 0.000 0.469 118 L N 1.241 122.471 121.223 0.012 0.000 2.042 118 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 118 L C 2.823 179.679 176.870 -0.023 0.000 1.076 118 L CA 1.446 56.279 54.840 -0.011 0.000 0.749 118 L CB -0.498 41.575 42.059 0.023 0.000 0.893 118 L HN 0.281 nan 8.230 nan 0.000 0.432 119 R N 0.427 120.915 120.500 -0.019 0.000 2.081 119 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 119 R C 2.286 178.547 176.300 -0.066 0.000 1.131 119 R CA 1.555 57.635 56.100 -0.034 0.000 0.960 119 R CB -0.185 30.099 30.300 -0.027 0.000 0.856 119 R HN 0.281 nan 8.270 nan 0.000 0.436 120 M N 0.534 120.091 119.600 -0.070 0.000 2.229 120 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 120 M C 2.192 178.397 176.300 -0.159 0.000 1.063 120 M CA 1.397 56.632 55.300 -0.109 0.000 1.114 120 M CB -0.065 32.487 32.600 -0.081 0.000 1.387 120 M HN 0.188 nan 8.290 nan 0.000 0.420 121 L N -0.577 120.582 121.223 -0.108 0.000 2.056 121 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 121 L C 2.595 179.412 176.870 -0.088 0.000 1.078 121 L CA 1.355 56.160 54.840 -0.059 0.000 0.749 121 L CB -0.613 41.416 42.059 -0.049 0.000 0.901 121 L HN 0.362 nan 8.230 nan 0.000 0.433 122 Q N -0.146 119.615 119.800 -0.064 0.000 2.181 122 Q HA -0.260 4.079 4.340 -0.001 0.000 0.205 122 Q C 2.033 177.961 176.000 -0.119 0.000 0.980 122 Q CA 1.529 57.302 55.803 -0.051 0.000 0.862 122 Q CB 0.088 28.808 28.738 -0.029 0.000 0.905 122 Q HN 0.543 nan 8.270 nan 0.000 0.429 123 Q N -0.369 119.323 119.800 -0.181 0.000 2.451 123 Q HA -0.006 4.333 4.340 -0.001 0.000 0.206 123 Q C -0.321 175.449 176.000 -0.383 0.000 0.947 123 Q CA 0.308 55.980 55.803 -0.219 0.000 0.937 123 Q CB 0.446 29.074 28.738 -0.183 0.000 1.025 123 Q HN 0.198 nan 8.270 nan 0.000 0.511 124 K N -0.013 119.989 120.400 -0.664 0.000 3.251 124 K HA -0.177 4.143 4.320 -0.001 0.000 0.282 124 K C -0.659 175.106 176.600 -1.392 0.000 1.201 124 K CA 0.445 55.907 56.287 -1.375 0.000 0.827 124 K CB -1.307 30.715 32.500 -0.797 0.000 1.286 124 K HN 0.184 nan 8.250 nan 0.000 0.503 125 R N 0.372 120.360 120.500 -0.853 0.000 3.070 125 R HA 0.130 4.469 4.340 -0.001 0.000 0.252 125 R C 0.746 176.872 176.300 -0.289 0.000 1.370 125 R CA -0.372 55.432 56.100 -0.493 0.000 1.482 125 R CB -0.217 29.924 30.300 -0.266 0.000 1.220 125 R HN 0.258 nan 8.270 nan 0.000 0.622 126 W N 0.733 122.030 121.300 -0.006 0.000 2.317 126 W HA -0.228 4.432 4.660 0.000 0.000 0.318 126 W C 1.220 177.748 176.519 0.015 0.000 1.227 126 W CA 0.628 57.979 57.345 0.010 0.000 1.269 126 W CB -0.099 29.377 29.460 0.027 0.000 1.155 126 W HN 0.377 nan 8.180 nan 0.000 0.484 127 D N 0.155 120.681 120.400 0.210 0.000 2.117 127 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 127 D C 1.817 178.161 176.300 0.074 0.000 0.987 127 D CA 1.634 55.709 54.000 0.125 0.000 0.829 127 D CB -0.560 40.290 40.800 0.083 0.000 0.961 127 D HN 0.294 nan 8.370 nan 0.000 0.460 128 E N 0.436 120.658 120.200 0.036 0.000 2.110 128 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 128 E C 2.065 178.676 176.600 0.019 0.000 0.988 128 E CA 1.026 57.431 56.400 0.008 0.000 0.804 128 E CB -0.080 29.603 29.700 -0.028 0.000 0.745 128 E HN 0.223 nan 8.360 nan 0.000 0.458 129 A N 1.477 124.318 122.820 0.035 0.000 1.930 129 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 129 A C 2.396 180.027 177.584 0.078 0.000 1.175 129 A CA 1.465 53.525 52.037 0.038 0.000 0.627 129 A CB -0.597 18.426 19.000 0.039 0.000 0.815 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.458 122.431 122.820 0.116 0.000 1.908 130 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 130 A C 2.230 179.852 177.584 0.063 0.000 1.181 130 A CA 1.876 53.991 52.037 0.130 0.000 0.627 130 A CB -0.941 18.142 19.000 0.139 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.445 131 V N 1.033 120.966 119.914 0.032 0.000 2.295 131 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 131 V C 2.510 178.593 176.094 -0.018 0.000 1.049 131 V CA 2.126 64.417 62.300 -0.015 0.000 1.024 131 V CB -0.922 30.894 31.823 -0.011 0.000 0.648 131 V HN 0.740 nan 8.190 nan 0.000 0.447 132 N N 0.211 118.920 118.700 0.015 0.000 2.120 132 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 132 N C 1.921 177.479 175.510 0.081 0.000 1.024 132 N CA 1.452 54.517 53.050 0.024 0.000 0.852 132 N CB -0.089 38.413 38.487 0.024 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.893 122.211 121.223 0.158 0.000 2.079 133 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 133 L C 2.537 179.602 176.870 0.325 0.000 1.081 133 L CA 1.251 56.305 54.840 0.357 0.000 0.752 133 L CB -0.405 41.921 42.059 0.445 0.000 0.896 133 L HN 0.189 nan 8.230 nan 0.000 0.433 134 A N -0.476 122.353 122.820 0.014 0.000 2.067 134 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 134 A C 1.363 178.799 177.584 -0.248 0.000 1.158 134 A CA 0.893 52.677 52.037 -0.421 0.000 0.661 134 A CB -0.269 18.305 19.000 -0.711 0.000 0.801 134 A HN 0.279 nan 8.150 nan 0.000 0.452 135 K N 1.740 122.104 120.400 -0.059 0.000 2.502 135 K HA 0.240 4.559 4.320 -0.001 0.000 0.244 135 K C -0.612 176.019 176.600 0.050 0.000 1.249 135 K CA 0.267 56.546 56.287 -0.014 0.000 1.193 135 K CB -0.194 32.288 32.500 -0.031 0.000 1.674 135 K HN 0.518 nan 8.250 nan 0.000 0.302 136 S N -1.111 114.682 115.700 0.155 0.000 2.565 136 S HA 0.268 4.738 4.470 -0.001 0.000 0.269 136 S C 0.522 175.286 174.600 0.273 0.000 1.153 136 S CA -1.163 57.161 58.200 0.206 0.000 0.835 136 S CB 1.962 65.410 63.200 0.414 0.000 1.122 136 S HN 0.482 nan 8.310 nan 0.000 0.462 137 R N -0.189 120.452 120.500 0.234 0.000 2.096 137 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 137 R C 1.833 178.312 176.300 0.298 0.000 1.127 137 R CA 2.016 58.246 56.100 0.217 0.000 0.968 137 R CB -0.468 29.941 30.300 0.182 0.000 0.861 137 R HN 0.797 nan 8.270 nan 0.000 0.440 138 W N 0.701 122.134 121.300 0.221 0.000 2.317 138 W HA -0.317 4.343 4.660 0.000 0.000 0.318 138 W C 1.881 178.527 176.519 0.211 0.000 1.227 138 W CA 1.969 59.455 57.345 0.234 0.000 1.269 138 W CB -0.992 28.674 29.460 0.344 0.000 1.155 138 W HN 0.206 nan 8.180 nan 0.000 0.484 139 Y N 1.500 121.778 120.300 -0.038 0.000 2.242 139 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 139 Y C 2.134 177.941 175.900 -0.156 0.000 1.137 139 Y CA 2.651 60.565 58.100 -0.310 0.000 1.181 139 Y CB -0.951 37.439 38.460 -0.116 0.000 0.989 139 Y HN 0.038 nan 8.280 nan 0.000 0.527 140 N N -0.606 118.125 118.700 0.051 0.000 2.244 140 N HA -0.173 4.566 4.740 -0.001 0.000 0.183 140 N C 1.654 177.108 175.510 -0.094 0.000 1.016 140 N CA 1.293 54.328 53.050 -0.025 0.000 0.866 140 N CB -0.049 38.492 38.487 0.090 0.000 0.980 140 N HN 0.342 nan 8.380 nan 0.000 0.430 141 Q N -0.424 119.346 119.800 -0.050 0.000 2.123 141 Q HA 0.045 4.384 4.340 -0.001 0.000 0.196 141 Q C 0.567 176.511 176.000 -0.093 0.000 0.958 141 Q CA 1.118 56.897 55.803 -0.039 0.000 0.841 141 Q CB -0.087 28.672 28.738 0.035 0.000 0.915 141 Q HN 0.429 nan 8.270 nan 0.000 0.455 142 T N -1.766 112.691 114.554 -0.162 0.000 3.466 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.297 142 T C -2.309 172.168 174.700 -0.371 0.000 1.640 142 T CA -1.587 60.399 62.100 -0.190 0.000 1.631 142 T CB 1.280 70.103 68.868 -0.076 0.000 0.928 142 T HN -0.097 nan 8.240 nan 0.000 0.688 143 P HA -0.102 nan 4.420 nan 0.000 0.216 143 P C 1.303 178.343 177.300 -0.435 0.000 1.150 143 P CA 1.086 63.780 63.100 -0.677 0.000 0.837 143 P CB 0.204 31.533 31.700 -0.619 0.000 0.786 144 N N -0.109 118.430 118.700 -0.268 0.000 2.142 144 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 144 N C 2.025 177.440 175.510 -0.159 0.000 1.023 144 N CA 0.992 53.933 53.050 -0.182 0.000 0.852 144 N CB -0.642 37.769 38.487 -0.127 0.000 0.998 144 N HN 0.194 nan 8.380 nan 0.000 0.424 145 R N 1.062 121.479 120.500 -0.138 0.000 2.066 145 R HA -0.006 4.334 4.340 -0.001 0.000 0.232 145 R C 2.146 178.398 176.300 -0.080 0.000 1.131 145 R CA 1.477 57.545 56.100 -0.052 0.000 0.955 145 R CB -0.316 30.004 30.300 0.034 0.000 0.851 145 R HN 0.136 nan 8.270 nan 0.000 0.432 146 A N 1.358 123.985 122.820 -0.321 0.000 1.892 146 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 146 A C 2.031 179.507 177.584 -0.180 0.000 1.188 146 A CA 1.951 53.626 52.037 -0.604 0.000 0.631 146 A CB -0.509 17.744 19.000 -1.245 0.000 0.822 146 A HN 0.423 nan 8.150 nan 0.000 0.447 147 K N -0.790 119.546 120.400 -0.108 0.000 2.103 147 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 147 K C 2.333 178.935 176.600 0.004 0.000 1.048 147 K CA 1.532 57.828 56.287 0.016 0.000 0.930 147 K CB -0.211 32.280 32.500 -0.015 0.000 0.716 147 K HN 0.425 nan 8.250 nan 0.000 0.444 148 R N 0.438 120.903 120.500 -0.059 0.000 2.073 148 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 148 R C 2.354 178.702 176.300 0.079 0.000 1.134 148 R CA 1.289 57.317 56.100 -0.121 0.000 0.952 148 R CB -0.453 29.616 30.300 -0.386 0.000 0.850 148 R HN 0.018 nan 8.270 nan 0.000 0.433 149 V N 1.502 121.527 119.914 0.186 0.000 2.295 149 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 149 V C 2.309 178.529 176.094 0.210 0.000 1.049 149 V CA 1.695 64.135 62.300 0.233 0.000 1.024 149 V CB -0.403 31.667 31.823 0.412 0.000 0.648 149 V HN 0.280 nan 8.190 nan 0.000 0.447 150 I N 0.077 120.842 120.570 0.324 0.000 2.208 150 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 150 I C 2.542 178.799 176.117 0.234 0.000 1.097 150 I CA 1.956 63.477 61.300 0.369 0.000 1.363 150 I CB -0.648 37.524 38.000 0.288 0.000 1.051 150 I HN 0.324 nan 8.210 nan 0.000 0.413 151 T N -0.074 114.556 114.554 0.127 0.000 2.788 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 151 T C 1.871 176.583 174.700 0.019 0.000 1.044 151 T CA 1.901 64.040 62.100 0.066 0.000 1.139 151 T CB -0.302 68.583 68.868 0.028 0.000 0.867 151 T HN 0.386 nan 8.240 nan 0.000 0.454 152 T N 1.389 115.940 114.554 -0.005 0.000 2.746 152 T HA -0.002 4.347 4.350 -0.001 0.000 0.267 152 T C 1.585 176.154 174.700 -0.217 0.000 1.039 152 T CA 1.069 63.076 62.100 -0.155 0.000 1.142 152 T CB -0.504 68.250 68.868 -0.190 0.000 0.866 152 T HN 0.398 nan 8.240 nan 0.000 0.444 153 F N 0.794 120.688 119.950 -0.093 0.000 2.186 153 F HA 0.032 4.558 4.527 -0.000 0.000 0.299 153 F C 2.815 178.488 175.800 -0.212 0.000 1.090 153 F CA 0.695 58.609 58.000 -0.144 0.000 1.307 153 F CB -0.048 38.977 39.000 0.042 0.000 1.019 153 F HN -0.054 nan 8.300 nan 0.000 0.489 154 R N 0.073 120.650 120.500 0.129 0.000 2.075 154 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 154 R C 2.213 178.456 176.300 -0.095 0.000 1.126 154 R CA 1.974 58.126 56.100 0.087 0.000 0.963 154 R CB -0.350 30.022 30.300 0.120 0.000 0.858 154 R HN 0.342 nan 8.270 nan 0.000 0.435 155 T N -4.509 109.962 114.554 -0.139 0.000 3.040 155 T HA 0.170 4.519 4.350 -0.001 0.000 0.252 155 T C 1.304 175.829 174.700 -0.292 0.000 1.064 155 T CA 0.584 62.581 62.100 -0.171 0.000 1.110 155 T CB 0.609 69.421 68.868 -0.094 0.000 0.921 155 T HN 0.369 nan 8.240 nan 0.000 0.480 156 G N 1.730 110.296 108.800 -0.390 0.000 2.153 156 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.252 156 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.252 156 G C 0.243 174.909 174.900 -0.390 0.000 0.994 156 G CA 0.874 45.706 45.100 -0.447 0.000 0.698 156 G HN 1.294 nan 8.290 nan 0.000 0.521 157 T N -4.645 109.706 114.554 -0.337 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.288 157 T C 0.288 174.816 174.700 -0.287 0.000 1.063 157 T CA -0.537 61.393 62.100 -0.283 0.000 1.010 157 T CB 1.313 70.126 68.868 -0.093 0.000 1.214 157 T HN 0.320 nan 8.240 nan 0.000 0.533 158 W N 0.476 121.778 121.300 0.003 0.000 3.305 158 W HA 0.258 4.918 4.660 -0.000 0.000 0.392 158 W C 0.809 177.388 176.519 0.100 0.000 1.121 158 W CA -0.591 56.792 57.345 0.064 0.000 1.909 158 W CB 0.011 29.490 29.460 0.031 0.000 1.065 158 W HN 0.732 nan 8.180 nan 0.000 0.714 159 D N 0.916 121.443 120.400 0.212 0.000 2.158 159 D HA -0.232 4.407 4.640 -0.001 0.000 0.197 159 D C 2.238 178.605 176.300 0.113 0.000 0.995 159 D CA 1.806 55.889 54.000 0.139 0.000 0.846 159 D CB -0.600 40.239 40.800 0.064 0.000 0.941 159 D HN 0.206 nan 8.370 nan 0.000 0.456 160 A N -0.506 122.369 122.820 0.092 0.000 2.070 160 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 160 A C 1.525 178.981 177.584 -0.213 0.000 1.159 160 A CA 0.981 52.970 52.037 -0.080 0.000 0.656 160 A CB -0.628 18.282 19.000 -0.150 0.000 0.800 160 A HN 0.311 nan 8.150 nan 0.000 0.453 161 Y N -0.381 119.987 120.300 0.112 0.000 2.458 161 Y HA 0.196 4.745 4.550 -0.001 0.000 0.254 161 Y C 0.532 176.458 175.900 0.044 0.000 1.120 161 Y CA -0.029 58.122 58.100 0.085 0.000 1.282 161 Y CB 0.315 38.849 38.460 0.124 0.000 1.109 161 Y HN 0.083 nan 8.280 nan 0.000 0.526 162 K N 1.567 122.071 120.400 0.173 0.000 2.298 162 K HA 0.121 4.440 4.320 -0.001 0.000 0.280 162 K C 0.112 176.742 176.600 0.050 0.000 1.032 162 K CA 0.323 56.668 56.287 0.097 0.000 0.958 162 K CB 0.428 32.983 32.500 0.092 0.000 0.978 162 K HN 0.218 nan 8.250 nan 0.000 0.472 163 N N -0.303 118.417 118.700 0.032 0.000 2.937 163 N HA -0.147 4.592 4.740 -0.001 0.000 0.164 163 N C 0.029 175.544 175.510 0.009 0.000 1.540 163 N CA 0.530 53.588 53.050 0.013 0.000 2.026 163 N CB -0.945 37.543 38.487 0.002 0.000 1.162 163 N HN 0.315 nan 8.380 nan 0.000 0.781 164 L N 0.000 121.235 121.223 0.019 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.022 0.000 0.813 164 L CB 0.000 42.080 42.059 0.035 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502