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 6lzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.828 176.300 -0.787 0.000 1.140 1 M CA 0.000 54.801 55.300 -0.832 0.000 0.988 1 M CB 0.000 31.701 32.600 -1.498 0.000 1.302 2 N N 2.266 120.624 118.700 -0.571 0.000 2.761 2 N HA 0.518 5.257 4.740 -0.001 0.000 0.283 2 N C 0.062 175.431 175.510 -0.235 0.000 1.377 2 N CA -0.836 52.066 53.050 -0.246 0.000 0.791 2 N CB 0.536 38.998 38.487 -0.042 0.000 1.540 2 N HN 0.661 nan 8.380 nan 0.000 0.539 3 I N -0.353 120.161 120.570 -0.094 0.000 2.194 3 I HA -0.118 4.052 4.170 -0.001 0.000 0.246 3 I C 1.200 177.138 176.117 -0.298 0.000 1.093 3 I CA 1.494 62.669 61.300 -0.209 0.000 1.355 3 I CB -0.567 37.256 38.000 -0.295 0.000 1.046 3 I HN 0.609 nan 8.210 nan 0.000 0.413 4 F N 0.879 120.727 119.950 -0.169 0.000 2.102 4 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 4 F C 2.515 178.334 175.800 0.031 0.000 1.105 4 F CA 1.842 59.762 58.000 -0.134 0.000 1.239 4 F CB -0.820 38.043 39.000 -0.229 0.000 0.991 4 F HN 0.123 nan 8.300 nan 0.000 0.474 5 E N -0.158 120.091 120.200 0.081 0.000 2.072 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 5 E C 2.230 178.769 176.600 -0.101 0.000 0.985 5 E CA 1.259 57.643 56.400 -0.027 0.000 0.801 5 E CB -0.282 29.323 29.700 -0.157 0.000 0.750 5 E HN 0.398 nan 8.360 nan 0.000 0.452 6 M N 0.697 120.147 119.600 -0.250 0.000 2.065 6 M HA -0.213 4.266 4.480 -0.001 0.000 0.259 6 M C 2.168 178.401 176.300 -0.112 0.000 1.071 6 M CA 1.622 56.704 55.300 -0.363 0.000 1.109 6 M CB -0.068 32.285 32.600 -0.412 0.000 1.313 6 M HN 0.128 nan 8.290 nan 0.000 0.408 7 L N -0.421 120.758 121.223 -0.074 0.000 2.141 7 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 7 L C 2.576 179.429 176.870 -0.028 0.000 1.094 7 L CA 1.046 55.847 54.840 -0.065 0.000 0.763 7 L CB -0.591 41.343 42.059 -0.209 0.000 0.908 7 L HN 0.337 nan 8.230 nan 0.000 0.437 8 R N 0.753 121.286 120.500 0.054 0.000 2.120 8 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 8 R C 1.994 178.294 176.300 -0.000 0.000 1.123 8 R CA 1.467 57.553 56.100 -0.023 0.000 0.975 8 R CB -0.398 29.946 30.300 0.072 0.000 0.866 8 R HN 0.284 nan 8.270 nan 0.000 0.446 9 I N 0.276 120.878 120.570 0.053 0.000 2.286 9 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 9 I C 1.341 177.519 176.117 0.103 0.000 1.104 9 I CA 1.388 62.746 61.300 0.097 0.000 1.397 9 I CB -0.215 37.910 38.000 0.209 0.000 1.072 9 I HN 0.172 nan 8.210 nan 0.000 0.417 10 D N 0.381 120.862 120.400 0.135 0.000 2.183 10 D HA -0.111 4.528 4.640 -0.001 0.000 0.203 10 D C 1.926 178.280 176.300 0.091 0.000 0.969 10 D CA 1.043 55.124 54.000 0.134 0.000 0.842 10 D CB 0.020 40.934 40.800 0.189 0.000 0.957 10 D HN 0.367 nan 8.370 nan 0.000 0.484 11 E N -0.102 120.130 120.200 0.054 0.000 2.447 11 E HA 0.245 4.594 4.350 -0.001 0.000 0.204 11 E C 1.335 177.941 176.600 0.011 0.000 0.977 11 E CA 0.335 56.777 56.400 0.070 0.000 0.950 11 E CB 1.074 30.829 29.700 0.092 0.000 0.975 11 E HN 0.151 nan 8.360 nan 0.000 0.496 12 G N 1.953 110.732 108.800 -0.034 0.000 2.752 12 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.234 12 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.234 12 G C -0.785 174.062 174.900 -0.089 0.000 1.367 12 G CA -0.034 45.026 45.100 -0.067 0.000 0.879 12 G HN 0.208 nan 8.290 nan 0.000 0.563 13 L N -0.309 120.859 121.223 -0.092 0.000 2.470 13 L HA 0.873 5.212 4.340 -0.001 0.000 0.268 13 L C -0.207 176.619 176.870 -0.074 0.000 0.964 13 L CA -0.686 54.112 54.840 -0.069 0.000 0.839 13 L CB 1.799 43.826 42.059 -0.054 0.000 1.276 13 L HN 0.829 nan 8.230 nan 0.000 0.403 14 R N 5.744 126.224 120.500 -0.034 0.000 2.575 14 R HA 0.478 4.817 4.340 -0.001 0.000 0.293 14 R C -0.186 176.169 176.300 0.092 0.000 0.983 14 R CA -0.729 55.356 56.100 -0.025 0.000 0.887 14 R CB 1.886 32.060 30.300 -0.211 0.000 1.184 14 R HN 0.734 nan 8.270 nan 0.000 0.445 15 L N 1.140 122.402 121.223 0.066 0.000 2.592 15 L HA 0.191 4.531 4.340 -0.001 0.000 0.227 15 L C 0.438 177.363 176.870 0.092 0.000 1.127 15 L CA 0.386 55.271 54.840 0.074 0.000 0.884 15 L CB -0.205 41.879 42.059 0.042 0.000 1.065 15 L HN 0.368 nan 8.230 nan 0.000 0.457 16 K N 0.714 121.190 120.400 0.127 0.000 2.375 16 K HA 0.450 4.769 4.320 -0.001 0.000 0.249 16 K C -0.329 176.400 176.600 0.214 0.000 0.942 16 K CA -0.597 55.768 56.287 0.129 0.000 0.806 16 K CB 1.640 34.198 32.500 0.096 0.000 1.227 16 K HN -0.125 nan 8.250 nan 0.000 0.430 17 I N 4.894 125.559 120.570 0.159 0.000 2.948 17 I HA -0.054 4.115 4.170 -0.001 0.000 0.303 17 I C -0.196 176.080 176.117 0.265 0.000 1.224 17 I CA 0.758 62.152 61.300 0.156 0.000 1.442 17 I CB -0.119 37.928 38.000 0.078 0.000 1.328 17 I HN 0.674 nan 8.210 nan 0.000 0.578 18 Y N 4.133 124.541 120.300 0.180 0.000 2.689 18 Y HA 0.631 5.180 4.550 -0.001 0.000 0.333 18 Y C -1.325 174.655 175.900 0.134 0.000 1.190 18 Y CA -1.562 56.623 58.100 0.142 0.000 1.063 18 Y CB 0.966 39.475 38.460 0.081 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.466 19 K N 2.063 122.572 120.400 0.181 0.000 2.159 19 K HA 0.244 4.563 4.320 -0.001 0.000 0.266 19 K C -1.005 175.675 176.600 0.133 0.000 0.975 19 K CA -0.834 55.436 56.287 -0.029 0.000 0.865 19 K CB 1.451 33.875 32.500 -0.126 0.000 1.087 19 K HN 0.864 nan 8.250 nan 0.000 0.446 20 D N 0.314 120.721 120.400 0.011 0.000 2.414 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.259 20 D C 1.225 177.547 176.300 0.038 0.000 1.269 20 D CA -0.207 53.865 54.000 0.120 0.000 1.028 20 D CB 0.025 40.885 40.800 0.101 0.000 1.093 20 D HN 0.573 nan 8.370 nan 0.000 0.545 21 T N -2.747 111.835 114.554 0.047 0.000 2.803 21 T HA -0.183 4.166 4.350 -0.001 0.000 0.269 21 T C 1.139 175.787 174.700 -0.086 0.000 1.052 21 T CA 1.111 63.209 62.100 -0.003 0.000 1.136 21 T CB -0.324 68.556 68.868 0.021 0.000 0.864 21 T HN 0.429 nan 8.240 nan 0.000 0.467 22 E N 0.937 121.036 120.200 -0.168 0.000 2.478 22 E HA 0.218 4.567 4.350 -0.001 0.000 0.194 22 E C 1.698 177.967 176.600 -0.552 0.000 1.045 22 E CA 0.615 56.789 56.400 -0.378 0.000 0.868 22 E CB 0.022 29.370 29.700 -0.587 0.000 0.885 22 E HN 0.784 nan 8.360 nan 0.000 0.505 23 G N 1.044 109.613 108.800 -0.385 0.000 2.141 23 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.231 23 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.231 23 G C -0.260 174.431 174.900 -0.347 0.000 0.984 23 G CA -0.150 44.747 45.100 -0.339 0.000 0.660 23 G HN 0.116 nan 8.290 nan 0.000 0.525 24 Y N -0.163 120.023 120.300 -0.191 0.000 2.320 24 Y HA 0.625 5.174 4.550 -0.001 0.000 0.324 24 Y C 0.782 176.517 175.900 -0.275 0.000 1.190 24 Y CA -1.959 56.005 58.100 -0.226 0.000 1.215 24 Y CB 0.370 38.761 38.460 -0.115 0.000 1.221 24 Y HN 0.153 nan 8.280 nan 0.000 0.486 25 Y N 1.370 121.715 120.300 0.075 0.000 2.569 25 Y HA 0.251 4.801 4.550 -0.001 0.000 0.332 25 Y C 0.610 176.412 175.900 -0.163 0.000 1.120 25 Y CA 0.220 58.282 58.100 -0.062 0.000 1.416 25 Y CB 0.104 38.546 38.460 -0.030 0.000 1.210 25 Y HN 0.497 nan 8.280 nan 0.000 0.528 26 T N 4.637 119.061 114.554 -0.217 0.000 2.883 26 T HA 0.718 5.067 4.350 -0.001 0.000 0.296 26 T C -1.199 173.223 174.700 -0.462 0.000 1.117 26 T CA -0.728 61.113 62.100 -0.431 0.000 1.006 26 T CB 2.085 70.519 68.868 -0.723 0.000 1.191 26 T HN 0.498 nan 8.240 nan 0.000 0.508 27 I N -0.319 120.180 120.570 -0.120 0.000 3.004 27 I HA 0.566 4.735 4.170 -0.001 0.000 0.305 27 I C 0.643 176.929 176.117 0.280 0.000 1.312 27 I CA 0.233 61.623 61.300 0.150 0.000 0.992 27 I CB 1.667 39.743 38.000 0.127 0.000 1.282 27 I HN 0.908 nan 8.210 nan 0.000 0.449 28 G N 4.823 113.789 108.800 0.276 0.000 2.583 28 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.292 28 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.292 28 G C -0.054 174.948 174.900 0.169 0.000 1.203 28 G CA 0.411 45.620 45.100 0.181 0.000 0.987 28 G HN 0.722 nan 8.290 nan 0.000 0.554 29 I N 2.589 123.204 120.570 0.074 0.000 2.318 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.285 29 I C 1.402 177.620 176.117 0.168 0.000 1.127 29 I CA 0.718 61.972 61.300 -0.078 0.000 1.243 29 I CB 0.191 37.790 38.000 -0.668 0.000 1.498 29 I HN 1.749 nan 8.210 nan 0.000 0.535 30 G N 2.817 111.792 108.800 0.292 0.000 2.198 30 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 30 G C 0.163 175.187 174.900 0.206 0.000 1.025 30 G CA 0.040 45.346 45.100 0.343 0.000 0.769 30 G HN 0.754 nan 8.290 nan 0.000 0.507 31 H N -0.250 118.886 119.070 0.110 0.000 2.911 31 H HA 0.516 5.071 4.556 -0.001 0.000 0.273 31 H C 0.740 176.049 175.328 -0.033 0.000 1.157 31 H CA -0.817 55.247 56.048 0.026 0.000 1.402 31 H CB 0.274 30.076 29.762 0.067 0.000 1.463 31 H HN 0.369 nan 8.280 nan 0.000 0.475 32 L N 5.439 126.403 121.223 -0.431 0.000 2.499 32 L HA 0.027 4.366 4.340 -0.001 0.000 0.273 32 L C -0.155 176.518 176.870 -0.329 0.000 1.195 32 L CA 0.594 55.252 54.840 -0.304 0.000 0.882 32 L CB 0.236 42.141 42.059 -0.257 0.000 1.133 32 L HN 0.861 nan 8.230 nan 0.000 0.483 33 L N 2.963 124.109 121.223 -0.127 0.000 2.269 33 L HA 0.276 4.616 4.340 -0.001 0.000 0.200 33 L C 0.735 177.570 176.870 -0.057 0.000 1.069 33 L CA 0.570 55.382 54.840 -0.047 0.000 0.804 33 L CB 0.073 42.154 42.059 0.036 0.000 0.987 33 L HN 0.771 nan 8.230 nan 0.000 0.468 34 T N -1.695 112.834 114.554 -0.042 0.000 2.886 34 T HA 0.214 4.563 4.350 -0.001 0.000 0.330 34 T C -0.309 174.316 174.700 -0.124 0.000 1.488 34 T CA -0.621 61.442 62.100 -0.061 0.000 1.054 34 T CB 1.599 70.474 68.868 0.011 0.000 1.348 34 T HN -0.032 nan 8.240 nan 0.000 0.489 35 K N 1.062 121.302 120.400 -0.266 0.000 2.379 35 K HA 0.163 4.482 4.320 -0.001 0.000 0.194 35 K C 0.982 177.524 176.600 -0.097 0.000 1.031 35 K CA -0.035 55.947 56.287 -0.508 0.000 1.037 35 K CB 0.379 32.458 32.500 -0.701 0.000 0.824 35 K HN 0.505 nan 8.250 nan 0.000 0.516 36 S N 2.028 117.729 115.700 0.001 0.000 2.549 36 S HA 0.085 4.554 4.470 -0.001 0.000 0.283 36 S C -1.839 172.880 174.600 0.199 0.000 1.320 36 S CA -1.232 57.015 58.200 0.079 0.000 1.058 36 S CB 0.889 64.120 63.200 0.051 0.000 0.882 36 S HN -0.112 nan 8.310 nan 0.000 0.498 37 P HA 0.022 nan 4.420 nan 0.000 0.225 37 P C 0.189 177.688 177.300 0.333 0.000 1.148 37 P CA 0.527 63.760 63.100 0.220 0.000 0.779 37 P CB 0.036 31.812 31.700 0.127 0.000 0.780 38 S N 0.015 115.840 115.700 0.207 0.000 2.474 38 S HA 0.132 4.601 4.470 -0.001 0.000 0.276 38 S C 1.067 175.607 174.600 -0.101 0.000 1.227 38 S CA -0.648 57.604 58.200 0.088 0.000 1.050 38 S CB -0.079 63.136 63.200 0.024 0.000 0.939 38 S HN -0.118 nan 8.310 nan 0.000 0.490 39 L N 5.957 127.041 121.223 -0.233 0.000 2.265 39 L HA 0.046 4.385 4.340 -0.001 0.000 0.215 39 L C 1.701 178.364 176.870 -0.346 0.000 1.117 39 L CA 1.688 56.170 54.840 -0.596 0.000 0.782 39 L CB -0.504 41.359 42.059 -0.327 0.000 0.914 39 L HN 0.646 nan 8.230 nan 0.000 0.441 40 N N -0.258 118.334 118.700 -0.180 0.000 2.290 40 N HA 0.022 4.761 4.740 -0.001 0.000 0.179 40 N C 1.817 177.265 175.510 -0.103 0.000 1.016 40 N CA 1.134 54.114 53.050 -0.116 0.000 0.871 40 N CB -0.090 38.359 38.487 -0.063 0.000 0.987 40 N HN 0.461 nan 8.380 nan 0.000 0.431 41 A N 1.051 123.816 122.820 -0.092 0.000 1.972 41 A HA 0.021 4.340 4.320 -0.001 0.000 0.219 41 A C 2.300 179.836 177.584 -0.079 0.000 1.169 41 A CA 1.763 53.764 52.037 -0.061 0.000 0.635 41 A CB -0.454 18.530 19.000 -0.026 0.000 0.810 41 A HN 0.309 nan 8.150 nan 0.000 0.446 42 A N -0.301 122.425 122.820 -0.158 0.000 1.874 42 A HA -0.050 4.269 4.320 -0.001 0.000 0.214 42 A C 2.084 179.597 177.584 -0.119 0.000 1.189 42 A CA 1.643 53.581 52.037 -0.165 0.000 0.615 42 A CB -0.367 18.402 19.000 -0.385 0.000 0.830 42 A HN 0.470 nan 8.150 nan 0.000 0.443 43 K N -0.127 120.188 120.400 -0.142 0.000 2.097 43 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 43 K C 2.453 179.023 176.600 -0.050 0.000 1.049 43 K CA 1.494 57.729 56.287 -0.086 0.000 0.933 43 K CB -0.168 32.279 32.500 -0.089 0.000 0.717 43 K HN 0.497 nan 8.250 nan 0.000 0.442 44 S N 0.736 116.406 115.700 -0.050 0.000 2.368 44 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 44 S C 1.794 176.383 174.600 -0.018 0.000 1.029 44 S CA 1.055 59.237 58.200 -0.030 0.000 0.988 44 S CB -0.103 63.079 63.200 -0.029 0.000 0.838 44 S HN 0.185 nan 8.310 nan 0.000 0.462 45 E N 0.936 121.125 120.200 -0.018 0.000 2.077 45 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 45 E C 2.101 178.712 176.600 0.018 0.000 0.989 45 E CA 0.963 57.365 56.400 0.003 0.000 0.800 45 E CB -0.666 29.036 29.700 0.004 0.000 0.746 45 E HN 0.492 nan 8.360 nan 0.000 0.452 46 L N 2.142 123.370 121.223 0.010 0.000 2.012 46 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 46 L C 1.572 178.444 176.870 0.004 0.000 1.073 46 L CA 2.006 56.855 54.840 0.015 0.000 0.748 46 L CB -0.619 41.444 42.059 0.006 0.000 0.891 46 L HN -0.058 nan 8.230 nan 0.000 0.431 47 D N -0.403 119.995 120.400 -0.004 0.000 2.117 47 D HA -0.240 4.399 4.640 -0.001 0.000 0.197 47 D C 2.132 178.431 176.300 -0.002 0.000 0.987 47 D CA 1.498 55.495 54.000 -0.005 0.000 0.829 47 D CB -0.136 40.659 40.800 -0.008 0.000 0.961 47 D HN 0.429 nan 8.370 nan 0.000 0.460 48 K N 0.730 121.130 120.400 0.001 0.000 2.057 48 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 48 K C 2.023 178.627 176.600 0.007 0.000 1.049 48 K CA 1.339 57.628 56.287 0.004 0.000 0.931 48 K CB -0.044 32.460 32.500 0.006 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.440 49 A N 1.013 123.840 122.820 0.012 0.000 1.933 49 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 49 A C 1.954 179.526 177.584 -0.021 0.000 1.175 49 A CA 1.292 53.331 52.037 0.003 0.000 0.628 49 A CB -0.343 18.660 19.000 0.005 0.000 0.814 49 A HN 0.298 nan 8.150 nan 0.000 0.444 50 I N -1.478 119.081 120.570 -0.018 0.000 2.703 50 I HA 0.105 4.274 4.170 -0.001 0.000 0.259 50 I C 1.779 177.891 176.117 -0.009 0.000 1.151 50 I CA 1.335 62.624 61.300 -0.018 0.000 1.470 50 I CB -1.636 36.356 38.000 -0.014 0.000 1.112 50 I HN 0.528 nan 8.210 nan 0.000 0.437 51 G N 1.949 110.746 108.800 -0.006 0.000 2.212 51 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.255 51 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.255 51 G C 0.120 175.018 174.900 -0.003 0.000 1.062 51 G CA 0.125 45.223 45.100 -0.003 0.000 0.815 51 G HN 0.271 nan 8.290 nan 0.000 0.497 52 R N -1.314 119.184 120.500 -0.004 0.000 2.728 52 R HA 0.353 4.692 4.340 -0.001 0.000 0.274 52 R C -0.753 175.545 176.300 -0.004 0.000 1.030 52 R CA -1.239 54.859 56.100 -0.003 0.000 0.876 52 R CB 0.070 30.369 30.300 -0.002 0.000 1.259 52 R HN 0.205 nan 8.270 nan 0.000 0.468 53 N N -0.440 118.257 118.700 -0.003 0.000 2.420 53 N HA 0.196 4.935 4.740 -0.001 0.000 0.249 53 N C 0.148 175.656 175.510 -0.003 0.000 1.033 53 N CA -0.195 52.852 53.050 -0.005 0.000 0.944 53 N CB 0.745 39.229 38.487 -0.005 0.000 1.113 53 N HN 0.390 nan 8.380 nan 0.000 0.502 54 C N 1.264 120.562 119.300 -0.004 0.000 2.558 54 C HA 0.210 4.669 4.460 -0.001 0.000 0.288 54 C C 1.007 175.997 174.990 -0.000 0.000 1.338 54 C CA -0.162 58.855 59.018 -0.000 0.000 1.760 54 C CB -1.131 26.610 27.740 0.002 0.000 2.159 54 C HN 0.929 nan 8.230 nan 0.000 0.518 55 N N 0.037 118.734 118.700 -0.006 0.000 2.727 55 N HA -0.129 4.610 4.740 -0.001 0.000 0.251 55 N C 0.739 176.247 175.510 -0.004 0.000 1.040 55 N CA 1.289 54.334 53.050 -0.008 0.000 0.712 55 N CB -1.289 37.196 38.487 -0.004 0.000 0.912 55 N HN 0.875 nan 8.380 nan 0.000 0.545 56 G N -2.380 106.416 108.800 -0.007 0.000 2.175 56 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.265 56 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.265 56 G C 0.029 174.946 174.900 0.027 0.000 0.979 56 G CA 0.677 45.778 45.100 0.002 0.000 0.663 56 G HN 0.898 nan 8.290 nan 0.000 0.533 57 V N 1.385 121.313 119.914 0.024 0.000 2.789 57 V HA 0.806 4.925 4.120 -0.001 0.000 0.311 57 V C 0.346 176.457 176.094 0.028 0.000 1.073 57 V CA -0.380 61.940 62.300 0.034 0.000 0.921 57 V CB 2.062 33.902 31.823 0.027 0.000 1.009 57 V HN 0.760 nan 8.190 nan 0.000 0.426 58 I N 0.409 121.000 120.570 0.035 0.000 3.174 58 I HA 0.851 5.020 4.170 -0.001 0.000 0.313 58 I C 0.164 176.297 176.117 0.026 0.000 1.155 58 I CA -0.651 60.665 61.300 0.027 0.000 0.977 58 I CB 2.513 40.529 38.000 0.026 0.000 1.248 58 I HN 0.669 nan 8.210 nan 0.000 0.453 59 T N -0.896 113.670 114.554 0.020 0.000 2.847 59 T HA 0.273 4.622 4.350 -0.001 0.000 0.279 59 T C 0.787 175.501 174.700 0.023 0.000 0.984 59 T CA -0.361 61.751 62.100 0.019 0.000 0.988 59 T CB 1.566 70.442 68.868 0.013 0.000 1.040 59 T HN 0.914 nan 8.240 nan 0.000 0.528 60 K N -0.017 120.396 120.400 0.021 0.000 2.097 60 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 60 K C 1.403 178.023 176.600 0.033 0.000 1.049 60 K CA 1.630 57.933 56.287 0.026 0.000 0.933 60 K CB -0.308 32.203 32.500 0.019 0.000 0.717 60 K HN 0.607 nan 8.250 nan 0.000 0.442 61 D N 0.762 121.176 120.400 0.024 0.000 2.117 61 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 61 D C 1.594 177.912 176.300 0.029 0.000 0.982 61 D CA 1.191 55.205 54.000 0.022 0.000 0.828 61 D CB 0.049 40.855 40.800 0.012 0.000 0.967 61 D HN 0.335 nan 8.370 nan 0.000 0.464 62 E N 0.251 120.465 120.200 0.024 0.000 2.106 62 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 62 E C 2.062 178.680 176.600 0.030 0.000 0.984 62 E CA 0.907 57.318 56.400 0.018 0.000 0.806 62 E CB -0.044 29.661 29.700 0.009 0.000 0.750 62 E HN 0.205 nan 8.360 nan 0.000 0.458 63 A N 1.320 124.168 122.820 0.046 0.000 1.902 63 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 63 A C 1.915 179.577 177.584 0.131 0.000 1.181 63 A CA 1.469 53.547 52.037 0.069 0.000 0.623 63 A CB -0.346 18.690 19.000 0.060 0.000 0.818 63 A HN 0.136 nan 8.150 nan 0.000 0.443 64 E N -0.755 119.527 120.200 0.135 0.000 2.208 64 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 64 E C 2.010 178.725 176.600 0.192 0.000 0.988 64 E CA 1.172 57.700 56.400 0.214 0.000 0.828 64 E CB -0.024 29.756 29.700 0.133 0.000 0.763 64 E HN 0.668 nan 8.360 nan 0.000 0.478 65 K N 0.783 121.249 120.400 0.110 0.000 2.057 65 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 65 K C 1.946 178.608 176.600 0.105 0.000 1.050 65 K CA 0.828 57.162 56.287 0.077 0.000 0.935 65 K CB 0.019 32.540 32.500 0.035 0.000 0.715 65 K HN 0.062 nan 8.250 nan 0.000 0.439 66 L N 0.268 121.544 121.223 0.088 0.000 2.083 66 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 66 L C 2.418 179.456 176.870 0.281 0.000 1.083 66 L CA 0.842 55.711 54.840 0.048 0.000 0.752 66 L CB -0.513 41.447 42.059 -0.165 0.000 0.899 66 L HN 0.233 nan 8.230 nan 0.000 0.433 67 F N 1.600 121.653 119.950 0.171 0.000 2.102 67 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 67 F C 2.444 178.448 175.800 0.341 0.000 1.105 67 F CA 1.410 59.586 58.000 0.294 0.000 1.239 67 F CB -0.625 38.531 39.000 0.259 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.624 119.493 118.700 0.282 0.000 2.104 68 N HA -0.212 4.528 4.740 -0.001 0.000 0.190 68 N C 1.838 177.457 175.510 0.182 0.000 1.024 68 N CA 1.720 54.883 53.050 0.188 0.000 0.853 68 N CB -0.599 37.928 38.487 0.066 0.000 1.008 68 N HN 0.524 nan 8.380 nan 0.000 0.424 69 Q N 0.256 120.158 119.800 0.170 0.000 2.124 69 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 69 Q C 1.090 177.192 176.000 0.169 0.000 0.977 69 Q CA 1.073 56.959 55.803 0.139 0.000 0.850 69 Q CB -0.002 28.802 28.738 0.109 0.000 0.901 69 Q HN 0.356 nan 8.270 nan 0.000 0.429 70 D N -0.025 120.535 120.400 0.267 0.000 2.144 70 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 70 D C 1.991 178.470 176.300 0.298 0.000 0.978 70 D CA 0.844 55.017 54.000 0.288 0.000 0.833 70 D CB -0.079 40.957 40.800 0.393 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 1.032 121.108 119.914 0.272 0.000 2.358 71 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 71 V C 2.130 178.243 176.094 0.031 0.000 1.047 71 V CA 1.813 64.150 62.300 0.063 0.000 1.035 71 V CB -0.452 31.133 31.823 -0.396 0.000 0.658 71 V HN 0.088 nan 8.190 nan 0.000 0.452 72 D N 0.301 120.738 120.400 0.061 0.000 2.104 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 72 D C 2.128 178.446 176.300 0.031 0.000 0.994 72 D CA 1.666 55.694 54.000 0.046 0.000 0.830 72 D CB -0.177 40.662 40.800 0.064 0.000 0.959 72 D HN 0.365 nan 8.370 nan 0.000 0.452 73 A N 0.416 123.266 122.820 0.050 0.000 1.908 73 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 73 A C 2.372 179.964 177.584 0.013 0.000 1.181 73 A CA 2.315 54.370 52.037 0.029 0.000 0.627 73 A CB -1.160 17.863 19.000 0.038 0.000 0.818 73 A HN 0.351 nan 8.150 nan 0.000 0.445 74 A N -0.529 122.317 122.820 0.042 0.000 1.858 74 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 74 A C 2.256 179.826 177.584 -0.023 0.000 1.190 74 A CA 1.929 53.989 52.037 0.037 0.000 0.617 74 A CB -1.075 18.003 19.000 0.130 0.000 0.827 74 A HN 0.422 nan 8.150 nan 0.000 0.443 75 V N 0.013 119.903 119.914 -0.040 0.000 2.255 75 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 75 V C 2.628 178.636 176.094 -0.144 0.000 1.051 75 V CA 2.343 64.573 62.300 -0.117 0.000 1.018 75 V CB -0.868 30.904 31.823 -0.085 0.000 0.641 75 V HN 0.525 nan 8.190 nan 0.000 0.445 76 R N 0.060 120.512 120.500 -0.079 0.000 2.127 76 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 76 R C 2.417 178.674 176.300 -0.071 0.000 1.134 76 R CA 1.372 57.431 56.100 -0.068 0.000 0.975 76 R CB -0.732 29.548 30.300 -0.034 0.000 0.865 76 R HN 0.622 nan 8.270 nan 0.000 0.447 77 G N 0.921 109.683 108.800 -0.063 0.000 2.402 77 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 77 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 77 G C 1.422 176.278 174.900 -0.073 0.000 1.162 77 G CA 0.383 45.451 45.100 -0.055 0.000 0.777 77 G HN 0.150 nan 8.290 nan 0.000 0.539 78 I N 0.494 120.997 120.570 -0.112 0.000 2.179 78 I HA -0.128 4.041 4.170 -0.001 0.000 0.242 78 I C 2.555 178.576 176.117 -0.160 0.000 1.088 78 I CA 0.796 62.010 61.300 -0.144 0.000 1.357 78 I CB -0.109 37.730 38.000 -0.269 0.000 1.051 78 I HN 0.105 nan 8.210 nan 0.000 0.409 79 L N -0.184 120.920 121.223 -0.199 0.000 2.362 79 L HA -0.127 4.212 4.340 -0.001 0.000 0.219 79 L C 2.383 179.209 176.870 -0.072 0.000 1.134 79 L CA 0.942 55.692 54.840 -0.149 0.000 0.807 79 L CB -0.439 41.528 42.059 -0.153 0.000 0.927 79 L HN 0.190 nan 8.230 nan 0.000 0.447 80 R N -0.780 119.684 120.500 -0.061 0.000 2.308 80 R HA 0.083 4.422 4.340 -0.001 0.000 0.202 80 R C 0.579 176.864 176.300 -0.026 0.000 0.898 80 R CA -0.151 55.928 56.100 -0.035 0.000 1.046 80 R CB 0.273 30.553 30.300 -0.032 0.000 1.026 80 R HN 0.193 nan 8.270 nan 0.000 0.512 81 N N 0.561 119.244 118.700 -0.029 0.000 2.419 81 N HA 0.086 4.825 4.740 -0.001 0.000 0.264 81 N C 0.354 175.861 175.510 -0.005 0.000 1.031 81 N CA 0.107 53.148 53.050 -0.016 0.000 0.951 81 N CB 1.823 40.300 38.487 -0.018 0.000 1.101 81 N HN 0.033 nan 8.380 nan 0.000 0.488 82 A N 4.576 127.396 122.820 0.000 0.000 2.015 82 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 82 A C 1.923 179.514 177.584 0.012 0.000 1.163 82 A CA 1.214 53.254 52.037 0.006 0.000 0.646 82 A CB -0.026 18.977 19.000 0.004 0.000 0.806 82 A HN 0.748 nan 8.150 nan 0.000 0.448 83 K N -0.836 119.572 120.400 0.013 0.000 2.262 83 K HA 0.210 4.529 4.320 -0.001 0.000 0.200 83 K C 1.610 178.228 176.600 0.029 0.000 1.049 83 K CA 0.574 56.873 56.287 0.019 0.000 0.979 83 K CB -0.060 32.452 32.500 0.020 0.000 0.773 83 K HN 0.462 nan 8.250 nan 0.000 0.474 84 L N 0.429 121.668 121.223 0.028 0.000 2.221 84 L HA -0.003 4.336 4.340 -0.001 0.000 0.202 84 L C 2.450 179.366 176.870 0.075 0.000 1.074 84 L CA 0.538 55.406 54.840 0.046 0.000 0.795 84 L CB -0.363 41.709 42.059 0.023 0.000 0.960 84 L HN 0.062 nan 8.230 nan 0.000 0.458 85 K N 0.848 121.272 120.400 0.041 0.000 2.052 85 K HA -0.215 4.104 4.320 -0.001 0.000 0.215 85 K C -0.570 176.099 176.600 0.115 0.000 1.053 85 K CA 2.183 58.503 56.287 0.056 0.000 0.934 85 K CB -0.849 31.662 32.500 0.018 0.000 0.717 85 K HN 0.182 nan 8.250 nan 0.000 0.450 86 P HA -0.096 nan 4.420 nan 0.000 0.217 86 P C 1.516 178.870 177.300 0.090 0.000 1.151 86 P CA 0.980 64.125 63.100 0.075 0.000 0.828 86 P CB -0.018 31.709 31.700 0.045 0.000 0.788 87 V N -0.962 119.012 119.914 0.099 0.000 2.307 87 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 87 V C 2.507 178.689 176.094 0.147 0.000 1.045 87 V CA 1.686 64.046 62.300 0.101 0.000 1.024 87 V CB -1.606 30.269 31.823 0.087 0.000 0.651 87 V HN -0.025 nan 8.190 nan 0.000 0.449 88 Y N 1.562 121.892 120.300 0.051 0.000 2.081 88 Y HA -0.299 4.250 4.550 -0.003 0.000 0.280 88 Y C 2.454 178.385 175.900 0.053 0.000 1.163 88 Y CA 2.239 60.373 58.100 0.057 0.000 1.135 88 Y CB -0.335 38.149 38.460 0.040 0.000 0.970 88 Y HN 0.298 nan 8.280 nan 0.000 0.498 89 D N -0.845 119.694 120.400 0.232 0.000 2.218 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.204 89 D C 2.362 178.693 176.300 0.052 0.000 0.976 89 D CA 1.577 55.658 54.000 0.134 0.000 0.853 89 D CB -0.445 40.428 40.800 0.121 0.000 0.939 89 D HN 0.493 nan 8.370 nan 0.000 0.481 90 S N -0.596 115.137 115.700 0.055 0.000 2.489 90 S HA 0.010 4.479 4.470 -0.001 0.000 0.228 90 S C 1.042 175.674 174.600 0.054 0.000 0.995 90 S CA -0.078 58.151 58.200 0.049 0.000 0.934 90 S CB -0.125 63.105 63.200 0.051 0.000 0.771 90 S HN 0.085 nan 8.310 nan 0.000 0.522 91 L N 2.700 123.930 121.223 0.011 0.000 2.416 91 L HA 0.411 4.750 4.340 -0.001 0.000 0.262 91 L C 0.578 177.409 176.870 -0.064 0.000 1.093 91 L CA -1.000 53.851 54.840 0.018 0.000 0.801 91 L CB 0.464 42.509 42.059 -0.023 0.000 1.191 91 L HN 0.351 nan 8.230 nan 0.000 0.459 92 D N 0.672 121.035 120.400 -0.062 0.000 2.411 92 D HA 0.127 4.766 4.640 -0.001 0.000 0.251 92 D C 0.744 176.942 176.300 -0.169 0.000 1.201 92 D CA -0.149 53.790 54.000 -0.102 0.000 0.996 92 D CB 1.461 42.200 40.800 -0.101 0.000 1.101 92 D HN 0.560 nan 8.370 nan 0.000 0.504 93 A N 0.642 123.376 122.820 -0.144 0.000 1.908 93 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 93 A C 2.376 179.836 177.584 -0.206 0.000 1.181 93 A CA 1.667 53.618 52.037 -0.143 0.000 0.627 93 A CB -0.931 18.033 19.000 -0.060 0.000 0.818 93 A HN 0.437 nan 8.150 nan 0.000 0.445 94 V N -0.032 119.699 119.914 -0.305 0.000 2.307 94 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 94 V C 2.587 178.350 176.094 -0.552 0.000 1.045 94 V CA 2.182 64.139 62.300 -0.571 0.000 1.024 94 V CB -0.824 30.531 31.823 -0.780 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.320 119.925 120.500 -0.426 0.000 2.152 95 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 95 R C 2.486 178.644 176.300 -0.236 0.000 1.117 95 R CA 1.126 57.021 56.100 -0.341 0.000 0.981 95 R CB -0.323 29.863 30.300 -0.191 0.000 0.870 95 R HN 0.475 nan 8.270 nan 0.000 0.451 96 R N -0.116 120.227 120.500 -0.261 0.000 2.096 96 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 96 R C 2.368 178.597 176.300 -0.119 0.000 1.127 96 R CA 1.398 57.319 56.100 -0.297 0.000 0.968 96 R CB -0.341 29.627 30.300 -0.553 0.000 0.861 96 R HN 0.243 nan 8.270 nan 0.000 0.440 97 C N -0.037 119.163 119.300 -0.167 0.000 2.413 97 C HA -0.104 4.356 4.460 -0.001 0.000 0.276 97 C C 2.884 177.783 174.990 -0.151 0.000 1.248 97 C CA 0.824 59.784 59.018 -0.097 0.000 1.742 97 C CB -0.957 26.774 27.740 -0.015 0.000 2.017 97 C HN 0.598 nan 8.230 nan 0.000 0.481 98 A N -0.055 122.554 122.820 -0.352 0.000 1.933 98 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 98 A C 2.035 179.449 177.584 -0.282 0.000 1.175 98 A CA 1.662 53.377 52.037 -0.537 0.000 0.628 98 A CB -0.560 17.657 19.000 -1.304 0.000 0.814 98 A HN 0.526 nan 8.150 nan 0.000 0.444 99 L N -0.312 120.902 121.223 -0.015 0.000 2.156 99 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 99 L C 2.123 179.073 176.870 0.134 0.000 1.095 99 L CA 1.376 56.362 54.840 0.243 0.000 0.770 99 L CB -0.295 41.977 42.059 0.355 0.000 0.914 99 L HN 0.415 nan 8.230 nan 0.000 0.439 100 I N -0.322 120.317 120.570 0.114 0.000 2.252 100 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 100 I C 2.359 178.521 176.117 0.075 0.000 1.102 100 I CA 1.195 62.550 61.300 0.091 0.000 1.385 100 I CB -0.607 37.431 38.000 0.062 0.000 1.064 100 I HN 0.436 nan 8.210 nan 0.000 0.414 101 N N 1.525 120.244 118.700 0.032 0.000 2.036 101 N HA -0.221 4.518 4.740 -0.001 0.000 0.195 101 N C 1.980 177.563 175.510 0.122 0.000 1.037 101 N CA 1.911 54.997 53.050 0.060 0.000 0.855 101 N CB -0.145 38.367 38.487 0.042 0.000 1.033 101 N HN 0.265 nan 8.380 nan 0.000 0.423 102 M N 0.107 119.732 119.600 0.041 0.000 2.108 102 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 102 M C 2.253 178.515 176.300 -0.063 0.000 1.066 102 M CA 1.198 56.436 55.300 -0.104 0.000 1.107 102 M CB -0.241 32.188 32.600 -0.285 0.000 1.356 102 M HN -0.028 nan 8.290 nan 0.000 0.406 103 V N -0.228 119.689 119.914 0.005 0.000 2.407 103 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 103 V C 2.083 178.226 176.094 0.083 0.000 1.055 103 V CA 1.767 64.077 62.300 0.017 0.000 1.049 103 V CB -0.783 31.055 31.823 0.025 0.000 0.662 103 V HN 0.370 nan 8.190 nan 0.000 0.455 104 F N 0.694 120.642 119.950 -0.003 0.000 2.134 104 F HA -0.236 4.289 4.527 -0.002 0.000 0.299 104 F C 2.590 178.415 175.800 0.042 0.000 1.097 104 F CA 2.386 60.405 58.000 0.032 0.000 1.264 104 F CB -0.123 38.917 39.000 0.066 0.000 1.001 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N 0.096 120.072 119.800 0.292 0.000 2.096 105 Q HA -0.160 4.179 4.340 -0.001 0.000 0.197 105 Q C 1.861 177.904 176.000 0.072 0.000 0.964 105 Q CA 1.801 57.729 55.803 0.209 0.000 0.838 105 Q CB -0.066 28.826 28.738 0.257 0.000 0.906 105 Q HN 0.624 nan 8.270 nan 0.000 0.444 106 M N -2.219 117.386 119.600 0.008 0.000 2.347 106 M HA 0.405 4.884 4.480 -0.001 0.000 0.324 106 M C 0.230 176.513 176.300 -0.028 0.000 1.028 106 M CA 0.420 55.711 55.300 -0.015 0.000 0.988 106 M CB 1.397 33.964 32.600 -0.055 0.000 1.528 106 M HN 0.106 nan 8.290 nan 0.000 0.550 107 G N 1.779 110.554 108.800 -0.042 0.000 2.755 107 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.686 107 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.686 107 G C -0.128 174.752 174.900 -0.033 0.000 1.427 107 G CA 0.105 45.179 45.100 -0.043 0.000 0.873 107 G HN 0.590 nan 8.290 nan 0.000 0.580 108 E N -0.358 119.826 120.200 -0.027 0.000 2.058 108 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 108 E C 2.733 179.331 176.600 -0.004 0.000 0.997 108 E CA 2.023 58.411 56.400 -0.019 0.000 0.801 108 E CB -0.114 29.574 29.700 -0.019 0.000 0.746 108 E HN 0.656 nan 8.360 nan 0.000 0.450 109 T N -0.342 114.212 114.554 0.000 0.000 2.708 109 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 109 T C 1.757 176.483 174.700 0.042 0.000 1.037 109 T CA 1.166 63.276 62.100 0.016 0.000 1.146 109 T CB -0.695 68.179 68.868 0.010 0.000 0.865 109 T HN 0.374 nan 8.240 nan 0.000 0.435 110 G N 1.355 110.180 108.800 0.042 0.000 2.459 110 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 110 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 110 G C 1.720 176.713 174.900 0.155 0.000 1.183 110 G CA 1.138 46.295 45.100 0.095 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.552 111 V N 1.744 121.667 119.914 0.014 0.000 2.295 111 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 111 V C 3.339 179.482 176.094 0.083 0.000 1.049 111 V CA 2.007 64.268 62.300 -0.066 0.000 1.024 111 V CB -1.068 30.669 31.823 -0.144 0.000 0.648 111 V HN 0.483 nan 8.190 nan 0.000 0.447 112 A N 0.613 123.471 122.820 0.063 0.000 2.131 112 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 112 A C 2.249 179.893 177.584 0.101 0.000 1.158 112 A CA 1.690 53.767 52.037 0.067 0.000 0.665 112 A CB -0.967 18.055 19.000 0.036 0.000 0.795 112 A HN 0.585 nan 8.150 nan 0.000 0.460 113 G N -2.107 106.784 108.800 0.152 0.000 2.650 113 G HA2 0.104 4.064 3.960 -0.001 0.000 0.214 113 G HA3 0.104 4.064 3.960 -0.001 0.000 0.214 113 G C 0.385 175.347 174.900 0.104 0.000 1.136 113 G CA 0.043 45.211 45.100 0.113 0.000 0.789 113 G HN 0.380 nan 8.290 nan 0.000 0.536 114 F N 2.170 122.102 119.950 -0.030 0.000 2.871 114 F HA 0.247 4.772 4.527 -0.003 0.000 0.317 114 F C 1.996 177.777 175.800 -0.032 0.000 1.193 114 F CA -0.580 57.402 58.000 -0.030 0.000 1.311 114 F CB -0.462 38.506 39.000 -0.053 0.000 1.380 114 F HN -0.072 nan 8.300 nan 0.000 0.557 115 T N -0.360 114.239 114.554 0.075 0.000 2.592 115 T HA -0.303 4.046 4.350 -0.001 0.000 0.267 115 T C 2.024 176.738 174.700 0.023 0.000 1.060 115 T CA 2.076 64.198 62.100 0.037 0.000 1.167 115 T CB -0.112 68.760 68.868 0.006 0.000 0.863 115 T HN 0.353 nan 8.240 nan 0.000 0.431 116 N N 0.880 119.585 118.700 0.008 0.000 2.166 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.186 116 N C 2.204 177.717 175.510 0.004 0.000 1.019 116 N CA 1.141 54.189 53.050 -0.003 0.000 0.856 116 N CB -0.510 37.967 38.487 -0.017 0.000 0.993 116 N HN 0.328 nan 8.380 nan 0.000 0.426 117 S N 1.352 117.078 115.700 0.043 0.000 2.383 117 S HA 0.072 4.541 4.470 -0.001 0.000 0.227 117 S C 2.183 176.767 174.600 -0.026 0.000 1.026 117 S CA 0.454 58.675 58.200 0.034 0.000 0.981 117 S CB -0.204 63.074 63.200 0.131 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.112 122.337 121.223 0.003 0.000 2.042 118 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 118 L C 2.783 179.631 176.870 -0.037 0.000 1.076 118 L CA 1.333 56.157 54.840 -0.026 0.000 0.749 118 L CB -0.456 41.611 42.059 0.013 0.000 0.893 118 L HN 0.255 nan 8.230 nan 0.000 0.432 119 R N 0.246 120.729 120.500 -0.029 0.000 2.096 119 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 119 R C 2.297 178.553 176.300 -0.075 0.000 1.127 119 R CA 1.503 57.578 56.100 -0.042 0.000 0.968 119 R CB -0.107 30.173 30.300 -0.033 0.000 0.861 119 R HN 0.317 nan 8.270 nan 0.000 0.440 120 M N 0.122 119.673 119.600 -0.081 0.000 2.254 120 M HA -0.106 4.373 4.480 -0.001 0.000 0.265 120 M C 2.084 178.272 176.300 -0.187 0.000 1.066 120 M CA 1.270 56.497 55.300 -0.122 0.000 1.123 120 M CB -0.030 32.516 32.600 -0.090 0.000 1.388 120 M HN 0.153 nan 8.290 nan 0.000 0.425 121 L N -0.348 120.791 121.223 -0.139 0.000 2.072 121 L HA -0.178 4.161 4.340 -0.001 0.000 0.205 121 L C 2.658 179.440 176.870 -0.146 0.000 1.079 121 L CA 1.218 55.994 54.840 -0.107 0.000 0.752 121 L CB -0.635 41.383 42.059 -0.067 0.000 0.906 121 L HN 0.373 nan 8.230 nan 0.000 0.436 122 Q N 0.168 119.911 119.800 -0.095 0.000 2.096 122 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 122 Q C 1.963 177.879 176.000 -0.141 0.000 0.982 122 Q CA 1.645 57.404 55.803 -0.073 0.000 0.850 122 Q CB 0.064 28.779 28.738 -0.037 0.000 0.901 122 Q HN 0.566 nan 8.270 nan 0.000 0.422 123 Q N -0.205 119.479 119.800 -0.194 0.000 2.444 123 Q HA -0.001 4.338 4.340 -0.001 0.000 0.206 123 Q C -0.306 175.463 176.000 -0.385 0.000 0.948 123 Q CA 0.273 55.941 55.803 -0.225 0.000 0.946 123 Q CB 0.342 28.970 28.738 -0.185 0.000 1.027 123 Q HN 0.205 nan 8.270 nan 0.000 0.513 124 K N 0.411 120.419 120.400 -0.653 0.000 3.129 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.273 124 K C -0.717 175.085 176.600 -1.329 0.000 1.123 124 K CA 0.522 55.991 56.287 -1.363 0.000 0.800 124 K CB -1.275 30.746 32.500 -0.798 0.000 1.238 124 K HN 0.281 nan 8.250 nan 0.000 0.492 125 R N 0.355 120.377 120.500 -0.796 0.000 2.825 125 R HA 0.097 4.436 4.340 -0.001 0.000 0.261 125 R C 0.736 176.862 176.300 -0.291 0.000 1.341 125 R CA -0.346 55.481 56.100 -0.456 0.000 1.353 125 R CB -0.159 29.995 30.300 -0.244 0.000 1.191 125 R HN 0.264 nan 8.270 nan 0.000 0.590 126 W N 0.999 122.297 121.300 -0.002 0.000 2.333 126 W HA -0.199 4.462 4.660 0.000 0.000 0.316 126 W C 1.279 177.810 176.519 0.019 0.000 1.215 126 W CA 0.522 57.876 57.345 0.013 0.000 1.278 126 W CB -0.102 29.376 29.460 0.030 0.000 1.154 126 W HN 0.387 nan 8.180 nan 0.000 0.486 127 D N 0.215 120.743 120.400 0.214 0.000 2.144 127 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 127 D C 1.797 178.143 176.300 0.076 0.000 0.978 127 D CA 1.606 55.682 54.000 0.127 0.000 0.833 127 D CB -0.495 40.358 40.800 0.088 0.000 0.961 127 D HN 0.338 nan 8.370 nan 0.000 0.470 128 E N 0.614 120.837 120.200 0.040 0.000 2.107 128 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 128 E C 2.068 178.681 176.600 0.021 0.000 0.982 128 E CA 0.892 57.300 56.400 0.012 0.000 0.809 128 E CB -0.057 29.630 29.700 -0.021 0.000 0.756 128 E HN 0.183 nan 8.360 nan 0.000 0.459 129 A N 1.652 124.492 122.820 0.033 0.000 1.933 129 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 129 A C 2.412 180.043 177.584 0.078 0.000 1.175 129 A CA 1.544 53.602 52.037 0.034 0.000 0.628 129 A CB -0.670 18.343 19.000 0.023 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.518 122.372 122.820 0.116 0.000 1.877 130 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 130 A C 2.230 179.855 177.584 0.068 0.000 1.186 130 A CA 1.835 53.951 52.037 0.132 0.000 0.620 130 A CB -0.964 18.124 19.000 0.147 0.000 0.822 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 V N 1.090 121.025 119.914 0.034 0.000 2.343 131 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 131 V C 2.492 178.578 176.094 -0.013 0.000 1.051 131 V CA 2.165 64.459 62.300 -0.011 0.000 1.036 131 V CB -0.889 30.929 31.823 -0.008 0.000 0.654 131 V HN 0.749 nan 8.190 nan 0.000 0.451 132 N N 0.033 118.746 118.700 0.023 0.000 2.216 132 N HA -0.096 4.643 4.740 -0.001 0.000 0.183 132 N C 1.927 177.498 175.510 0.102 0.000 1.017 132 N CA 1.157 54.228 53.050 0.035 0.000 0.861 132 N CB -0.017 38.489 38.487 0.032 0.000 0.986 132 N HN 0.416 nan 8.380 nan 0.000 0.428 133 L N 0.923 122.250 121.223 0.173 0.000 2.079 133 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 133 L C 2.484 179.562 176.870 0.348 0.000 1.081 133 L CA 1.224 56.288 54.840 0.374 0.000 0.752 133 L CB -0.361 41.947 42.059 0.415 0.000 0.896 133 L HN 0.187 nan 8.230 nan 0.000 0.433 134 A N -0.609 122.229 122.820 0.030 0.000 2.119 134 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 134 A C 1.341 178.784 177.584 -0.234 0.000 1.153 134 A CA 0.781 52.583 52.037 -0.392 0.000 0.692 134 A CB -0.239 18.270 19.000 -0.818 0.000 0.799 134 A HN 0.262 nan 8.150 nan 0.000 0.458 135 K N 1.806 122.177 120.400 -0.049 0.000 2.502 135 K HA 0.232 4.551 4.320 -0.001 0.000 0.244 135 K C -0.628 176.007 176.600 0.057 0.000 1.249 135 K CA 0.210 56.492 56.287 -0.007 0.000 1.193 135 K CB -0.164 32.323 32.500 -0.022 0.000 1.674 135 K HN 0.520 nan 8.250 nan 0.000 0.302 136 S N -1.148 114.646 115.700 0.157 0.000 2.570 136 S HA 0.288 4.758 4.470 -0.001 0.000 0.270 136 S C 0.564 175.322 174.600 0.264 0.000 1.149 136 S CA -1.164 57.158 58.200 0.204 0.000 0.837 136 S CB 2.066 65.529 63.200 0.437 0.000 1.124 136 S HN 0.464 nan 8.310 nan 0.000 0.465 137 R N -0.159 120.476 120.500 0.224 0.000 2.091 137 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 137 R C 1.889 178.375 176.300 0.310 0.000 1.136 137 R CA 2.082 58.311 56.100 0.215 0.000 0.959 137 R CB -0.507 29.894 30.300 0.168 0.000 0.856 137 R HN 0.809 nan 8.270 nan 0.000 0.437 138 W N 0.687 122.122 121.300 0.225 0.000 2.304 138 W HA -0.321 4.339 4.660 -0.000 0.000 0.315 138 W C 1.864 178.512 176.519 0.215 0.000 1.233 138 W CA 2.018 59.506 57.345 0.238 0.000 1.261 138 W CB -0.902 28.767 29.460 0.349 0.000 1.150 138 W HN 0.216 nan 8.180 nan 0.000 0.494 139 Y N 1.475 121.806 120.300 0.052 0.000 2.200 139 Y HA -0.211 4.338 4.550 -0.001 0.000 0.290 139 Y C 2.219 178.043 175.900 -0.126 0.000 1.137 139 Y CA 2.716 60.677 58.100 -0.231 0.000 1.163 139 Y CB -0.959 37.457 38.460 -0.074 0.000 0.988 139 Y HN 0.021 nan 8.280 nan 0.000 0.518 140 N N -0.607 118.163 118.700 0.117 0.000 2.188 140 N HA -0.183 4.557 4.740 -0.001 0.000 0.184 140 N C 1.700 177.179 175.510 -0.052 0.000 1.018 140 N CA 1.404 54.471 53.050 0.029 0.000 0.858 140 N CB -0.085 38.466 38.487 0.106 0.000 0.989 140 N HN 0.338 nan 8.380 nan 0.000 0.426 141 Q N -0.371 119.423 119.800 -0.010 0.000 2.083 141 Q HA 0.012 4.352 4.340 -0.001 0.000 0.198 141 Q C 0.563 176.517 176.000 -0.075 0.000 0.969 141 Q CA 1.199 56.992 55.803 -0.016 0.000 0.838 141 Q CB -0.300 28.467 28.738 0.049 0.000 0.900 141 Q HN 0.450 nan 8.270 nan 0.000 0.436 142 T N -1.747 112.718 114.554 -0.148 0.000 3.401 142 T HA 0.309 4.658 4.350 -0.001 0.000 0.341 142 T C -2.321 172.152 174.700 -0.379 0.000 1.674 142 T CA -1.616 60.370 62.100 -0.191 0.000 1.600 142 T CB 1.307 70.123 68.868 -0.087 0.000 0.974 142 T HN -0.091 nan 8.240 nan 0.000 0.672 143 P HA -0.085 nan 4.420 nan 0.000 0.217 143 P C 1.270 178.275 177.300 -0.492 0.000 1.150 143 P CA 1.077 63.765 63.100 -0.688 0.000 0.832 143 P CB 0.199 31.508 31.700 -0.652 0.000 0.787 144 N N -0.165 118.358 118.700 -0.296 0.000 2.142 144 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 144 N C 1.989 177.386 175.510 -0.188 0.000 1.023 144 N CA 0.967 53.891 53.050 -0.209 0.000 0.852 144 N CB -0.681 37.718 38.487 -0.145 0.000 0.998 144 N HN 0.220 nan 8.380 nan 0.000 0.424 145 R N 1.022 121.421 120.500 -0.168 0.000 2.066 145 R HA 0.034 4.373 4.340 -0.001 0.000 0.232 145 R C 2.087 178.309 176.300 -0.130 0.000 1.131 145 R CA 1.402 57.453 56.100 -0.083 0.000 0.955 145 R CB -0.321 29.989 30.300 0.017 0.000 0.851 145 R HN 0.112 nan 8.270 nan 0.000 0.432 146 A N 1.415 123.986 122.820 -0.414 0.000 1.917 146 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 146 A C 2.049 179.477 177.584 -0.260 0.000 1.182 146 A CA 1.937 53.513 52.037 -0.769 0.000 0.633 146 A CB -0.485 17.722 19.000 -1.322 0.000 0.819 146 A HN 0.430 nan 8.150 nan 0.000 0.448 147 K N -0.835 119.459 120.400 -0.177 0.000 2.097 147 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 147 K C 2.355 178.948 176.600 -0.012 0.000 1.049 147 K CA 1.450 57.730 56.287 -0.013 0.000 0.933 147 K CB -0.182 32.297 32.500 -0.034 0.000 0.717 147 K HN 0.419 nan 8.250 nan 0.000 0.442 148 R N 0.348 120.802 120.500 -0.076 0.000 2.066 148 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 148 R C 2.324 178.659 176.300 0.058 0.000 1.131 148 R CA 1.294 57.318 56.100 -0.128 0.000 0.955 148 R CB -0.429 29.645 30.300 -0.377 0.000 0.851 148 R HN 0.011 nan 8.270 nan 0.000 0.432 149 V N 1.391 121.404 119.914 0.166 0.000 2.343 149 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 149 V C 2.256 178.469 176.094 0.199 0.000 1.051 149 V CA 1.636 64.067 62.300 0.220 0.000 1.036 149 V CB -0.370 31.701 31.823 0.414 0.000 0.654 149 V HN 0.280 nan 8.190 nan 0.000 0.451 150 I N -0.089 120.664 120.570 0.304 0.000 2.286 150 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 150 I C 2.503 178.760 176.117 0.233 0.000 1.115 150 I CA 1.712 63.233 61.300 0.367 0.000 1.392 150 I CB -0.525 37.658 38.000 0.304 0.000 1.065 150 I HN 0.295 nan 8.210 nan 0.000 0.418 151 T N -0.068 114.561 114.554 0.125 0.000 2.867 151 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 151 T C 1.881 176.590 174.700 0.014 0.000 1.057 151 T CA 1.830 63.970 62.100 0.066 0.000 1.136 151 T CB -0.247 68.639 68.868 0.030 0.000 0.874 151 T HN 0.377 nan 8.240 nan 0.000 0.466 152 T N 1.667 116.209 114.554 -0.020 0.000 2.746 152 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 152 T C 1.525 176.081 174.700 -0.240 0.000 1.039 152 T CA 1.001 62.995 62.100 -0.177 0.000 1.142 152 T CB -0.437 68.296 68.868 -0.225 0.000 0.866 152 T HN 0.264 nan 8.240 nan 0.000 0.444 153 F N 1.222 121.119 119.950 -0.089 0.000 2.146 153 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 153 F C 2.585 178.270 175.800 -0.191 0.000 1.096 153 F CA 0.583 58.511 58.000 -0.120 0.000 1.275 153 F CB -0.399 38.637 39.000 0.061 0.000 1.008 153 F HN -0.025 nan 8.300 nan 0.000 0.480 154 R N -0.194 120.383 120.500 0.128 0.000 2.075 154 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 154 R C 2.186 178.425 176.300 -0.103 0.000 1.126 154 R CA 2.009 58.161 56.100 0.087 0.000 0.963 154 R CB -0.377 29.994 30.300 0.119 0.000 0.858 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 T N -4.440 110.025 114.554 -0.148 0.000 3.040 155 T HA 0.166 4.515 4.350 -0.001 0.000 0.252 155 T C 1.292 175.813 174.700 -0.299 0.000 1.064 155 T CA 0.683 62.673 62.100 -0.183 0.000 1.110 155 T CB 0.629 69.438 68.868 -0.098 0.000 0.921 155 T HN 0.387 nan 8.240 nan 0.000 0.480 156 G N 1.672 110.239 108.800 -0.388 0.000 2.153 156 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.252 156 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.252 156 G C 0.271 174.943 174.900 -0.380 0.000 0.994 156 G CA 0.901 45.739 45.100 -0.436 0.000 0.698 156 G HN 1.259 nan 8.290 nan 0.000 0.521 157 T N -4.634 109.729 114.554 -0.318 0.000 2.883 157 T HA 0.594 4.943 4.350 -0.001 0.000 0.284 157 T C 0.387 174.930 174.700 -0.261 0.000 1.041 157 T CA -0.453 61.492 62.100 -0.258 0.000 1.007 157 T CB 1.356 70.176 68.868 -0.081 0.000 1.220 157 T HN 0.292 nan 8.240 nan 0.000 0.552 158 W N 0.272 121.572 121.300 0.000 0.000 3.325 158 W HA 0.250 4.910 4.660 -0.001 0.000 0.370 158 W C 0.879 177.461 176.519 0.105 0.000 1.169 158 W CA -0.600 56.782 57.345 0.061 0.000 1.874 158 W CB 0.119 29.593 29.460 0.023 0.000 1.076 158 W HN 0.727 nan 8.180 nan 0.000 0.684 159 D N 0.932 121.465 120.400 0.222 0.000 2.133 159 D HA -0.240 4.399 4.640 -0.001 0.000 0.195 159 D C 2.239 178.609 176.300 0.117 0.000 0.997 159 D CA 1.856 55.941 54.000 0.142 0.000 0.840 159 D CB -0.657 40.182 40.800 0.066 0.000 0.947 159 D HN 0.193 nan 8.370 nan 0.000 0.452 160 A N -0.392 122.487 122.820 0.099 0.000 2.070 160 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 160 A C 1.364 178.821 177.584 -0.211 0.000 1.159 160 A CA 0.991 52.987 52.037 -0.069 0.000 0.656 160 A CB -0.634 18.287 19.000 -0.131 0.000 0.800 160 A HN 0.298 nan 8.150 nan 0.000 0.453 161 Y N -0.737 119.630 120.300 0.112 0.000 2.458 161 Y HA 0.298 4.847 4.550 -0.002 0.000 0.256 161 Y C 0.900 176.828 175.900 0.047 0.000 1.159 161 Y CA 0.029 58.181 58.100 0.087 0.000 1.261 161 Y CB 0.287 38.818 38.460 0.119 0.000 1.119 161 Y HN 0.139 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.494 120.400 0.157 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.096 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543