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 1l46_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 QTPNRAERVI 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 0.000 175.799 176.300 -0.835 0.000 1.140 1 M CA 0.000 54.793 55.300 -0.846 0.000 0.988 1 M CB 0.000 31.679 32.600 -1.536 0.000 1.302 2 N N 1.496 119.822 118.700 -0.623 0.000 2.774 2 N HA 0.481 5.221 4.740 -0.001 0.000 0.264 2 N C -0.089 175.271 175.510 -0.250 0.000 1.415 2 N CA -0.830 52.039 53.050 -0.301 0.000 0.815 2 N CB 0.477 38.920 38.487 -0.073 0.000 1.514 2 N HN 0.643 nan 8.380 nan 0.000 0.523 3 I N -0.333 120.178 120.570 -0.097 0.000 2.248 3 I HA -0.074 4.095 4.170 -0.001 0.000 0.248 3 I C 1.159 177.094 176.117 -0.303 0.000 1.107 3 I CA 1.450 62.628 61.300 -0.204 0.000 1.373 3 I CB -0.531 37.300 38.000 -0.281 0.000 1.055 3 I HN 0.608 nan 8.210 nan 0.000 0.418 4 F N 0.735 120.577 119.950 -0.180 0.000 2.146 4 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 4 F C 2.497 178.318 175.800 0.034 0.000 1.096 4 F CA 1.675 59.590 58.000 -0.141 0.000 1.275 4 F CB -0.659 38.224 39.000 -0.196 0.000 1.008 4 F HN 0.117 nan 8.300 nan 0.000 0.480 5 E N -0.259 119.992 120.200 0.085 0.000 2.152 5 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 5 E C 2.211 178.764 176.600 -0.079 0.000 0.983 5 E CA 0.900 57.295 56.400 -0.008 0.000 0.818 5 E CB -0.208 29.409 29.700 -0.138 0.000 0.758 5 E HN 0.402 nan 8.360 nan 0.000 0.467 6 M N 0.575 120.048 119.600 -0.212 0.000 2.086 6 M HA -0.179 4.300 4.480 -0.001 0.000 0.261 6 M C 2.002 178.236 176.300 -0.109 0.000 1.067 6 M CA 1.517 56.618 55.300 -0.332 0.000 1.116 6 M CB 0.046 32.412 32.600 -0.391 0.000 1.348 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.458 120.733 121.223 -0.052 0.000 2.156 7 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 7 L C 2.563 179.434 176.870 0.002 0.000 1.095 7 L CA 0.871 55.694 54.840 -0.029 0.000 0.770 7 L CB -0.525 41.452 42.059 -0.137 0.000 0.914 7 L HN 0.310 nan 8.230 nan 0.000 0.439 8 R N 0.805 121.346 120.500 0.069 0.000 2.115 8 R HA -0.117 4.223 4.340 -0.001 0.000 0.230 8 R C 2.023 178.328 176.300 0.008 0.000 1.111 8 R CA 1.477 57.564 56.100 -0.022 0.000 0.976 8 R CB -0.389 29.950 30.300 0.065 0.000 0.870 8 R HN 0.269 nan 8.270 nan 0.000 0.445 9 I N 0.399 121.007 120.570 0.063 0.000 2.202 9 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 9 I C 1.388 177.571 176.117 0.109 0.000 1.091 9 I CA 1.426 62.789 61.300 0.105 0.000 1.368 9 I CB -0.277 37.843 38.000 0.200 0.000 1.058 9 I HN 0.183 nan 8.210 nan 0.000 0.410 10 D N 0.382 120.872 120.400 0.150 0.000 2.178 10 D HA -0.126 4.514 4.640 -0.001 0.000 0.202 10 D C 2.065 178.426 176.300 0.102 0.000 0.974 10 D CA 1.064 55.150 54.000 0.143 0.000 0.841 10 D CB 0.004 40.923 40.800 0.198 0.000 0.953 10 D HN 0.338 nan 8.370 nan 0.000 0.478 11 E N -0.257 119.985 120.200 0.070 0.000 2.340 11 E HA 0.245 4.594 4.350 -0.001 0.000 0.198 11 E C 1.309 177.923 176.600 0.023 0.000 0.961 11 E CA 0.494 56.944 56.400 0.083 0.000 0.905 11 E CB 0.865 30.621 29.700 0.092 0.000 0.884 11 E HN 0.173 nan 8.360 nan 0.000 0.491 12 G N 1.629 110.413 108.800 -0.026 0.000 2.782 12 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.228 12 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.228 12 G C -1.051 173.799 174.900 -0.084 0.000 1.372 12 G CA -0.170 44.894 45.100 -0.061 0.000 0.862 12 G HN 0.155 nan 8.290 nan 0.000 0.547 13 L N 0.050 121.220 121.223 -0.089 0.000 2.409 13 L HA 0.894 5.234 4.340 -0.001 0.000 0.272 13 L C -0.089 176.739 176.870 -0.070 0.000 0.980 13 L CA -0.804 53.996 54.840 -0.067 0.000 0.826 13 L CB 1.681 43.706 42.059 -0.056 0.000 1.268 13 L HN 0.815 nan 8.230 nan 0.000 0.407 14 R N 5.636 126.122 120.500 -0.024 0.000 2.574 14 R HA 0.482 4.821 4.340 -0.001 0.000 0.288 14 R C -0.184 176.165 176.300 0.081 0.000 1.004 14 R CA -0.710 55.378 56.100 -0.021 0.000 0.895 14 R CB 1.909 32.107 30.300 -0.169 0.000 1.191 14 R HN 0.724 nan 8.270 nan 0.000 0.444 15 L N 1.178 122.435 121.223 0.058 0.000 2.607 15 L HA 0.220 4.559 4.340 -0.001 0.000 0.228 15 L C 0.404 177.322 176.870 0.080 0.000 1.123 15 L CA 0.316 55.195 54.840 0.065 0.000 0.890 15 L CB -0.109 41.971 42.059 0.036 0.000 1.103 15 L HN 0.353 nan 8.230 nan 0.000 0.468 16 K N 0.701 121.167 120.400 0.111 0.000 2.318 16 K HA 0.463 4.782 4.320 -0.001 0.000 0.249 16 K C -0.251 176.463 176.600 0.190 0.000 0.942 16 K CA -0.612 55.743 56.287 0.114 0.000 0.808 16 K CB 1.593 34.145 32.500 0.085 0.000 1.189 16 K HN -0.128 nan 8.250 nan 0.000 0.428 17 I N 4.725 125.379 120.570 0.140 0.000 2.948 17 I HA -0.061 4.108 4.170 -0.001 0.000 0.303 17 I C -0.128 176.146 176.117 0.263 0.000 1.224 17 I CA 0.695 62.082 61.300 0.145 0.000 1.442 17 I CB -0.163 37.862 38.000 0.042 0.000 1.328 17 I HN 0.669 nan 8.210 nan 0.000 0.578 18 Y N 3.845 124.250 120.300 0.175 0.000 2.655 18 Y HA 0.632 5.181 4.550 -0.001 0.000 0.336 18 Y C -1.372 174.630 175.900 0.170 0.000 1.154 18 Y CA -1.610 56.582 58.100 0.153 0.000 1.055 18 Y CB 1.000 39.513 38.460 0.090 0.000 1.295 18 Y HN 0.279 nan 8.280 nan 0.000 0.465 19 K N 2.453 122.974 120.400 0.202 0.000 2.185 19 K HA 0.225 4.545 4.320 -0.001 0.000 0.269 19 K C -0.861 175.812 176.600 0.122 0.000 0.987 19 K CA -0.886 55.394 56.287 -0.013 0.000 0.865 19 K CB 1.195 33.633 32.500 -0.103 0.000 1.090 19 K HN 0.815 nan 8.250 nan 0.000 0.450 20 D N 1.065 121.449 120.400 -0.027 0.000 2.380 20 D HA -0.082 4.558 4.640 -0.001 0.000 0.254 20 D C 1.116 177.441 176.300 0.042 0.000 1.288 20 D CA -0.080 53.980 54.000 0.100 0.000 1.008 20 D CB 0.243 41.073 40.800 0.050 0.000 1.099 20 D HN 0.576 nan 8.370 nan 0.000 0.537 21 T N -2.619 111.966 114.554 0.052 0.000 2.833 21 T HA -0.154 4.196 4.350 -0.001 0.000 0.269 21 T C 1.147 175.794 174.700 -0.089 0.000 1.054 21 T CA 1.003 63.103 62.100 0.000 0.000 1.135 21 T CB -0.259 68.624 68.868 0.026 0.000 0.869 21 T HN 0.441 nan 8.240 nan 0.000 0.466 22 E N 1.025 121.120 120.200 -0.176 0.000 2.489 22 E HA 0.235 4.584 4.350 -0.001 0.000 0.193 22 E C 1.598 177.833 176.600 -0.609 0.000 1.057 22 E CA 0.544 56.710 56.400 -0.390 0.000 0.866 22 E CB 0.041 29.414 29.700 -0.545 0.000 0.916 22 E HN 0.775 nan 8.360 nan 0.000 0.500 23 G N 1.082 109.630 108.800 -0.420 0.000 2.141 23 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.231 23 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.231 23 G C -0.048 174.620 174.900 -0.387 0.000 0.984 23 G CA -0.013 44.862 45.100 -0.375 0.000 0.660 23 G HN 0.302 nan 8.290 nan 0.000 0.525 24 Y N -0.750 119.438 120.300 -0.187 0.000 2.335 24 Y HA 0.560 5.109 4.550 -0.001 0.000 0.323 24 Y C 0.946 176.698 175.900 -0.247 0.000 1.224 24 Y CA -1.360 56.607 58.100 -0.223 0.000 1.241 24 Y CB 0.830 39.219 38.460 -0.118 0.000 1.235 24 Y HN 0.138 nan 8.280 nan 0.000 0.492 25 Y N 1.784 122.128 120.300 0.074 0.000 2.537 25 Y HA 0.131 4.680 4.550 -0.001 0.000 0.339 25 Y C 0.287 176.096 175.900 -0.151 0.000 1.066 25 Y CA 0.065 58.127 58.100 -0.063 0.000 1.357 25 Y CB 0.366 38.813 38.460 -0.022 0.000 1.175 25 Y HN 0.529 nan 8.280 nan 0.000 0.525 26 T N 4.960 119.404 114.554 -0.184 0.000 2.901 26 T HA 0.675 5.024 4.350 -0.001 0.000 0.293 26 T C -1.177 173.327 174.700 -0.327 0.000 1.084 26 T CA -0.736 61.155 62.100 -0.348 0.000 1.008 26 T CB 2.236 70.729 68.868 -0.624 0.000 1.170 26 T HN 0.499 nan 8.240 nan 0.000 0.509 27 I N -0.292 120.269 120.570 -0.016 0.000 3.006 27 I HA 0.585 4.754 4.170 -0.001 0.000 0.306 27 I C 0.609 176.893 176.117 0.279 0.000 1.250 27 I CA 0.282 61.698 61.300 0.194 0.000 0.996 27 I CB 1.642 39.729 38.000 0.144 0.000 1.261 27 I HN 0.912 nan 8.210 nan 0.000 0.442 28 G N 4.737 113.690 108.800 0.255 0.000 2.556 28 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.283 28 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.283 28 G C -0.088 174.898 174.900 0.143 0.000 1.177 28 G CA 0.375 45.572 45.100 0.162 0.000 0.978 28 G HN 0.729 nan 8.290 nan 0.000 0.554 29 I N 2.720 123.321 120.570 0.052 0.000 2.234 29 I HA 0.479 4.648 4.170 -0.001 0.000 0.287 29 I C 1.426 177.637 176.117 0.156 0.000 1.131 29 I CA 0.991 62.234 61.300 -0.095 0.000 1.335 29 I CB 0.264 37.836 38.000 -0.714 0.000 1.511 29 I HN 1.782 nan 8.210 nan 0.000 0.588 30 G N 2.743 111.708 108.800 0.274 0.000 2.225 30 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.267 30 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.267 30 G C 0.215 175.234 174.900 0.198 0.000 1.024 30 G CA 0.023 45.318 45.100 0.325 0.000 0.784 30 G HN 0.740 nan 8.290 nan 0.000 0.507 31 H N -0.313 118.830 119.070 0.122 0.000 3.067 31 H HA 0.496 5.052 4.556 -0.001 0.000 0.265 31 H C 0.800 176.118 175.328 -0.017 0.000 1.234 31 H CA -0.744 55.329 56.048 0.042 0.000 1.452 31 H CB 0.189 29.998 29.762 0.079 0.000 1.527 31 H HN 0.404 nan 8.280 nan 0.000 0.486 32 L N 5.383 126.342 121.223 -0.439 0.000 2.499 32 L HA 0.024 4.363 4.340 -0.001 0.000 0.273 32 L C -0.098 176.578 176.870 -0.324 0.000 1.195 32 L CA 0.514 55.172 54.840 -0.304 0.000 0.882 32 L CB 0.296 42.200 42.059 -0.257 0.000 1.133 32 L HN 0.833 nan 8.230 nan 0.000 0.483 33 L N 2.993 124.147 121.223 -0.115 0.000 2.189 33 L HA 0.249 4.588 4.340 -0.001 0.000 0.199 33 L C 0.879 177.719 176.870 -0.050 0.000 1.074 33 L CA 0.763 55.586 54.840 -0.028 0.000 0.783 33 L CB -0.108 41.978 42.059 0.045 0.000 0.955 33 L HN 0.784 nan 8.230 nan 0.000 0.460 34 T N -1.846 112.684 114.554 -0.039 0.000 2.885 34 T HA 0.242 4.591 4.350 -0.001 0.000 0.322 34 T C -0.251 174.360 174.700 -0.147 0.000 1.387 34 T CA -0.638 61.423 62.100 -0.066 0.000 1.041 34 T CB 1.739 70.612 68.868 0.008 0.000 1.287 34 T HN -0.009 nan 8.240 nan 0.000 0.491 35 K N 1.054 121.285 120.400 -0.283 0.000 2.379 35 K HA 0.178 4.497 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 -0.032 55.941 56.287 -0.523 0.000 1.037 35 K CB 0.310 32.389 32.500 -0.702 0.000 0.824 35 K HN 0.529 nan 8.250 nan 0.000 0.516 36 S N 1.875 117.572 115.700 -0.004 0.000 2.560 36 S HA 0.068 4.537 4.470 -0.001 0.000 0.284 36 S C -1.772 172.940 174.600 0.185 0.000 1.327 36 S CA -1.207 57.039 58.200 0.077 0.000 1.055 36 S CB 0.745 63.978 63.200 0.056 0.000 0.868 36 S HN -0.093 nan 8.310 nan 0.000 0.506 37 P HA 0.047 nan 4.420 nan 0.000 0.230 37 P C 0.206 177.689 177.300 0.304 0.000 1.158 37 P CA 0.471 63.681 63.100 0.184 0.000 0.769 37 P CB -0.017 31.746 31.700 0.106 0.000 0.807 38 S N 0.189 116.021 115.700 0.221 0.000 2.465 38 S HA 0.147 4.616 4.470 -0.001 0.000 0.279 38 S C 1.064 175.671 174.600 0.012 0.000 1.201 38 S CA -0.678 57.604 58.200 0.136 0.000 1.053 38 S CB -0.009 63.224 63.200 0.056 0.000 0.953 38 S HN -0.123 nan 8.310 nan 0.000 0.488 39 L N 5.973 127.131 121.223 -0.108 0.000 2.265 39 L HA 0.026 4.365 4.340 -0.001 0.000 0.215 39 L C 1.774 178.455 176.870 -0.315 0.000 1.117 39 L CA 1.733 56.256 54.840 -0.529 0.000 0.782 39 L CB -0.611 41.285 42.059 -0.272 0.000 0.914 39 L HN 0.657 nan 8.230 nan 0.000 0.441 40 N N -0.040 118.572 118.700 -0.146 0.000 2.207 40 N HA -0.024 4.716 4.740 -0.001 0.000 0.182 40 N C 1.835 177.295 175.510 -0.083 0.000 1.020 40 N CA 1.301 54.294 53.050 -0.094 0.000 0.858 40 N CB -0.187 38.272 38.487 -0.046 0.000 0.991 40 N HN 0.489 nan 8.380 nan 0.000 0.427 41 A N 1.108 123.890 122.820 -0.063 0.000 1.972 41 A HA 0.002 4.321 4.320 -0.001 0.000 0.219 41 A C 2.340 179.885 177.584 -0.065 0.000 1.169 41 A CA 1.801 53.814 52.037 -0.040 0.000 0.635 41 A CB -0.615 18.383 19.000 -0.004 0.000 0.810 41 A HN 0.311 nan 8.150 nan 0.000 0.446 42 A N -0.179 122.557 122.820 -0.140 0.000 1.902 42 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 42 A C 2.099 179.605 177.584 -0.130 0.000 1.181 42 A CA 1.854 53.786 52.037 -0.175 0.000 0.623 42 A CB -0.394 18.325 19.000 -0.468 0.000 0.818 42 A HN 0.513 nan 8.150 nan 0.000 0.443 43 K N -0.399 119.914 120.400 -0.144 0.000 2.211 43 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 43 K C 2.375 178.945 176.600 -0.050 0.000 1.050 43 K CA 1.132 57.366 56.287 -0.089 0.000 0.945 43 K CB -0.105 32.341 32.500 -0.089 0.000 0.732 43 K HN 0.473 nan 8.250 nan 0.000 0.451 44 S N 0.841 116.512 115.700 -0.048 0.000 2.357 44 S HA -0.121 4.348 4.470 -0.001 0.000 0.221 44 S C 1.779 176.369 174.600 -0.016 0.000 1.031 44 S CA 1.024 59.207 58.200 -0.028 0.000 0.982 44 S CB -0.040 63.144 63.200 -0.026 0.000 0.853 44 S HN 0.173 nan 8.310 nan 0.000 0.458 45 E N 1.004 121.195 120.200 -0.015 0.000 2.110 45 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 45 E C 2.079 178.689 176.600 0.016 0.000 0.988 45 E CA 0.839 57.242 56.400 0.004 0.000 0.804 45 E CB -0.652 29.053 29.700 0.008 0.000 0.745 45 E HN 0.490 nan 8.360 nan 0.000 0.458 46 L N 1.896 123.122 121.223 0.005 0.000 2.012 46 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 46 L C 1.546 178.416 176.870 0.000 0.000 1.073 46 L CA 1.973 56.820 54.840 0.011 0.000 0.748 46 L CB -0.477 41.583 42.059 0.001 0.000 0.891 46 L HN -0.078 nan 8.230 nan 0.000 0.431 47 D N -0.484 119.912 120.400 -0.006 0.000 2.178 47 D HA -0.218 4.422 4.640 -0.001 0.000 0.201 47 D C 2.115 178.412 176.300 -0.005 0.000 0.980 47 D CA 1.371 55.367 54.000 -0.007 0.000 0.842 47 D CB -0.078 40.717 40.800 -0.009 0.000 0.948 47 D HN 0.470 nan 8.370 nan 0.000 0.472 48 K N 0.757 121.157 120.400 -0.001 0.000 2.025 48 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 48 K C 1.989 178.591 176.600 0.003 0.000 1.049 48 K CA 1.298 57.585 56.287 0.002 0.000 0.933 48 K CB -0.035 32.467 32.500 0.004 0.000 0.714 48 K HN 0.005 nan 8.250 nan 0.000 0.438 49 A N 0.981 123.804 122.820 0.005 0.000 1.930 49 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 49 A C 1.950 179.517 177.584 -0.028 0.000 1.175 49 A CA 1.144 53.176 52.037 -0.008 0.000 0.627 49 A CB -0.270 18.726 19.000 -0.008 0.000 0.815 49 A HN 0.335 nan 8.150 nan 0.000 0.443 50 I N -1.851 118.706 120.570 -0.022 0.000 3.035 50 I HA 0.147 4.317 4.170 -0.001 0.000 0.271 50 I C 1.804 177.914 176.117 -0.012 0.000 1.190 50 I CA 1.303 62.590 61.300 -0.021 0.000 1.472 50 I CB -1.179 36.811 38.000 -0.017 0.000 1.116 50 I HN 0.518 nan 8.210 nan 0.000 0.443 51 G N 2.565 111.360 108.800 -0.008 0.000 2.132 51 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.234 51 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.234 51 G C 0.409 175.307 174.900 -0.005 0.000 0.989 51 G CA 0.418 45.515 45.100 -0.005 0.000 0.676 51 G HN 0.577 nan 8.290 nan 0.000 0.522 52 R N -1.719 118.778 120.500 -0.005 0.000 2.781 52 R HA 0.584 4.923 4.340 -0.001 0.000 0.269 52 R C -1.188 175.109 176.300 -0.005 0.000 1.025 52 R CA -0.972 55.125 56.100 -0.004 0.000 0.914 52 R CB 0.303 30.601 30.300 -0.003 0.000 1.236 52 R HN -0.014 nan 8.270 nan 0.000 0.465 53 N N 0.199 118.897 118.700 -0.004 0.000 2.402 53 N HA 0.190 4.929 4.740 -0.001 0.000 0.252 53 N C -0.242 175.266 175.510 -0.005 0.000 1.118 53 N CA -0.270 52.777 53.050 -0.005 0.000 0.945 53 N CB 0.691 39.175 38.487 -0.005 0.000 1.147 53 N HN 0.527 nan 8.380 nan 0.000 0.495 54 C N 1.439 120.735 119.300 -0.006 0.000 2.674 54 C HA 0.230 4.689 4.460 -0.001 0.000 0.276 54 C C 1.028 176.017 174.990 -0.003 0.000 1.300 54 C CA -0.382 58.635 59.018 -0.003 0.000 1.732 54 C CB -1.491 26.248 27.740 -0.001 0.000 2.076 54 C HN 0.937 nan 8.230 nan 0.000 0.548 55 N N 0.231 118.925 118.700 -0.009 0.000 2.725 55 N HA -0.132 4.607 4.740 -0.001 0.000 0.251 55 N C 0.775 176.280 175.510 -0.008 0.000 1.031 55 N CA 1.342 54.386 53.050 -0.010 0.000 0.720 55 N CB -1.264 37.220 38.487 -0.005 0.000 0.930 55 N HN 0.892 nan 8.380 nan 0.000 0.543 56 G N -2.576 106.217 108.800 -0.012 0.000 2.189 56 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.267 56 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.267 56 G C 0.045 174.956 174.900 0.019 0.000 0.975 56 G CA 0.635 45.733 45.100 -0.005 0.000 0.644 56 G HN 0.971 nan 8.290 nan 0.000 0.537 57 V N 1.434 121.358 119.914 0.017 0.000 2.876 57 V HA 0.820 4.939 4.120 -0.001 0.000 0.312 57 V C 0.326 176.434 176.094 0.023 0.000 1.085 57 V CA -0.352 61.964 62.300 0.027 0.000 0.945 57 V CB 2.059 33.895 31.823 0.021 0.000 1.017 57 V HN 0.825 nan 8.190 nan 0.000 0.428 58 I N 0.359 120.946 120.570 0.029 0.000 3.174 58 I HA 0.871 5.040 4.170 -0.001 0.000 0.313 58 I C 0.117 176.248 176.117 0.023 0.000 1.155 58 I CA -0.593 60.721 61.300 0.023 0.000 0.977 58 I CB 2.561 40.576 38.000 0.025 0.000 1.248 58 I HN 0.679 nan 8.210 nan 0.000 0.453 59 T N -0.694 113.871 114.554 0.018 0.000 2.824 59 T HA 0.327 4.676 4.350 -0.001 0.000 0.277 59 T C 0.791 175.504 174.700 0.021 0.000 0.975 59 T CA -0.385 61.724 62.100 0.016 0.000 0.966 59 T CB 1.637 70.512 68.868 0.011 0.000 1.054 59 T HN 0.882 nan 8.240 nan 0.000 0.533 60 K N 0.282 120.693 120.400 0.018 0.000 2.032 60 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 60 K C 1.753 178.370 176.600 0.028 0.000 1.048 60 K CA 2.171 58.471 56.287 0.021 0.000 0.927 60 K CB -0.509 32.000 32.500 0.015 0.000 0.712 60 K HN 0.709 nan 8.250 nan 0.000 0.441 61 D N 0.226 120.638 120.400 0.021 0.000 2.116 61 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 61 D C 1.689 178.005 176.300 0.028 0.000 0.998 61 D CA 1.700 55.712 54.000 0.021 0.000 0.836 61 D CB 0.070 40.876 40.800 0.011 0.000 0.951 61 D HN 0.343 nan 8.370 nan 0.000 0.449 62 E N 0.110 120.324 120.200 0.022 0.000 2.077 62 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 62 E C 2.139 178.756 176.600 0.030 0.000 0.989 62 E CA 0.924 57.334 56.400 0.017 0.000 0.800 62 E CB -0.112 29.593 29.700 0.008 0.000 0.746 62 E HN 0.272 nan 8.360 nan 0.000 0.452 63 A N 1.413 124.259 122.820 0.044 0.000 1.902 63 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 63 A C 1.928 179.587 177.584 0.124 0.000 1.181 63 A CA 1.587 53.664 52.037 0.066 0.000 0.623 63 A CB -0.394 18.638 19.000 0.054 0.000 0.818 63 A HN 0.151 nan 8.150 nan 0.000 0.443 64 E N -0.699 119.577 120.200 0.127 0.000 2.152 64 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 64 E C 2.043 178.753 176.600 0.183 0.000 0.983 64 E CA 1.144 57.664 56.400 0.200 0.000 0.818 64 E CB -0.057 29.719 29.700 0.127 0.000 0.758 64 E HN 0.670 nan 8.360 nan 0.000 0.467 65 K N 1.015 121.478 120.400 0.106 0.000 2.026 65 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 65 K C 2.038 178.703 176.600 0.108 0.000 1.048 65 K CA 0.937 57.271 56.287 0.079 0.000 0.929 65 K CB -0.043 32.479 32.500 0.036 0.000 0.713 65 K HN 0.066 nan 8.250 nan 0.000 0.439 66 L N 0.302 121.578 121.223 0.088 0.000 2.079 66 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 66 L C 2.386 179.421 176.870 0.274 0.000 1.081 66 L CA 1.372 56.246 54.840 0.057 0.000 0.752 66 L CB -0.426 41.560 42.059 -0.121 0.000 0.896 66 L HN 0.284 nan 8.230 nan 0.000 0.433 67 F N 0.928 120.978 119.950 0.167 0.000 2.113 67 F HA -0.265 4.261 4.527 -0.001 0.000 0.297 67 F C 2.273 178.269 175.800 0.327 0.000 1.103 67 F CA 1.637 59.806 58.000 0.282 0.000 1.248 67 F CB -0.067 39.088 39.000 0.259 0.000 0.999 67 F HN 0.142 nan 8.300 nan 0.000 0.475 68 N N -0.043 118.830 118.700 0.289 0.000 2.061 68 N HA -0.281 4.459 4.740 -0.001 0.000 0.193 68 N C 1.657 177.269 175.510 0.170 0.000 1.030 68 N CA 1.819 54.986 53.050 0.196 0.000 0.856 68 N CB -0.216 38.321 38.487 0.084 0.000 1.023 68 N HN 0.479 nan 8.380 nan 0.000 0.424 69 Q N 0.316 120.213 119.800 0.162 0.000 2.084 69 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 69 Q C 1.114 177.208 176.000 0.157 0.000 0.978 69 Q CA 1.162 57.043 55.803 0.130 0.000 0.844 69 Q CB 0.043 28.842 28.738 0.102 0.000 0.898 69 Q HN 0.402 nan 8.270 nan 0.000 0.426 70 D N -0.092 120.458 120.400 0.250 0.000 2.144 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 70 D C 1.957 178.425 176.300 0.281 0.000 0.978 70 D CA 0.773 54.939 54.000 0.277 0.000 0.833 70 D CB -0.070 40.964 40.800 0.391 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 0.938 120.987 119.914 0.225 0.000 2.358 71 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 71 V C 2.098 178.197 176.094 0.008 0.000 1.047 71 V CA 1.739 64.046 62.300 0.012 0.000 1.035 71 V CB -0.412 31.113 31.823 -0.498 0.000 0.658 71 V HN 0.087 nan 8.190 nan 0.000 0.452 72 D N 0.368 120.795 120.400 0.044 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 72 D C 2.113 178.428 176.300 0.024 0.000 0.994 72 D CA 1.633 55.655 54.000 0.037 0.000 0.830 72 D CB -0.148 40.687 40.800 0.058 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.349 123.195 122.820 0.044 0.000 1.933 73 A HA 0.055 4.375 4.320 -0.001 0.000 0.218 73 A C 2.350 179.939 177.584 0.009 0.000 1.175 73 A CA 2.104 54.157 52.037 0.025 0.000 0.628 73 A CB -1.046 17.976 19.000 0.036 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 A N -0.327 122.516 122.820 0.038 0.000 1.851 74 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 74 A C 2.233 179.799 177.584 -0.030 0.000 1.195 74 A CA 1.959 54.016 52.037 0.032 0.000 0.622 74 A CB -1.192 17.882 19.000 0.123 0.000 0.831 74 A HN 0.438 nan 8.150 nan 0.000 0.444 75 V N 0.259 120.144 119.914 -0.049 0.000 2.252 75 V HA -0.354 3.765 4.120 -0.001 0.000 0.249 75 V C 2.667 178.665 176.094 -0.159 0.000 1.056 75 V CA 2.509 64.732 62.300 -0.128 0.000 1.022 75 V CB -0.948 30.820 31.823 -0.091 0.000 0.641 75 V HN 0.542 nan 8.190 nan 0.000 0.445 76 R N 0.055 120.502 120.500 -0.088 0.000 2.105 76 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 76 R C 2.473 178.727 176.300 -0.076 0.000 1.135 76 R CA 1.485 57.541 56.100 -0.073 0.000 0.967 76 R CB -0.857 29.421 30.300 -0.036 0.000 0.861 76 R HN 0.626 nan 8.270 nan 0.000 0.442 77 G N 1.178 109.938 108.800 -0.066 0.000 2.402 77 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 77 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 77 G C 1.463 176.316 174.900 -0.079 0.000 1.162 77 G CA 0.452 45.517 45.100 -0.058 0.000 0.777 77 G HN 0.157 nan 8.290 nan 0.000 0.539 78 I N 0.454 120.951 120.570 -0.121 0.000 2.208 78 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 78 I C 2.647 178.667 176.117 -0.161 0.000 1.097 78 I CA 0.806 62.013 61.300 -0.155 0.000 1.363 78 I CB -0.162 37.663 38.000 -0.291 0.000 1.051 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.129 120.975 121.223 -0.198 0.000 2.191 79 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 79 L C 2.421 179.248 176.870 -0.072 0.000 1.103 79 L CA 1.163 55.913 54.840 -0.149 0.000 0.769 79 L CB -0.451 41.516 42.059 -0.153 0.000 0.908 79 L HN 0.182 nan 8.230 nan 0.000 0.438 80 R N -0.719 119.744 120.500 -0.062 0.000 2.312 80 R HA 0.072 4.412 4.340 -0.001 0.000 0.205 80 R C 0.560 176.844 176.300 -0.028 0.000 0.904 80 R CA -0.150 55.928 56.100 -0.037 0.000 1.052 80 R CB 0.170 30.449 30.300 -0.034 0.000 1.014 80 R HN 0.228 nan 8.270 nan 0.000 0.503 81 N N 0.321 119.002 118.700 -0.032 0.000 2.426 81 N HA 0.096 4.835 4.740 -0.001 0.000 0.275 81 N C 0.326 175.831 175.510 -0.008 0.000 1.019 81 N CA 0.097 53.136 53.050 -0.018 0.000 0.941 81 N CB 1.848 40.324 38.487 -0.020 0.000 1.123 81 N HN -0.001 nan 8.380 nan 0.000 0.486 82 A N 4.020 126.839 122.820 -0.002 0.000 2.067 82 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 82 A C 1.878 179.468 177.584 0.010 0.000 1.158 82 A CA 1.345 53.384 52.037 0.004 0.000 0.661 82 A CB 0.014 19.016 19.000 0.004 0.000 0.801 82 A HN 0.726 nan 8.150 nan 0.000 0.452 83 K N -0.793 119.613 120.400 0.011 0.000 2.242 83 K HA 0.296 4.615 4.320 -0.001 0.000 0.200 83 K C 1.614 178.230 176.600 0.026 0.000 1.050 83 K CA 0.435 56.733 56.287 0.018 0.000 0.981 83 K CB -0.054 32.457 32.500 0.018 0.000 0.795 83 K HN 0.459 nan 8.250 nan 0.000 0.477 84 L N 0.277 121.514 121.223 0.024 0.000 2.168 84 L HA 0.023 4.362 4.340 -0.001 0.000 0.203 84 L C 2.320 179.230 176.870 0.066 0.000 1.078 84 L CA 0.784 55.648 54.840 0.039 0.000 0.780 84 L CB -0.309 41.760 42.059 0.016 0.000 0.939 84 L HN 0.078 nan 8.230 nan 0.000 0.451 85 K N 0.799 121.220 120.400 0.036 0.000 2.044 85 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 85 K C -0.583 176.082 176.600 0.108 0.000 1.049 85 K CA 1.825 58.144 56.287 0.053 0.000 0.927 85 K CB -0.790 31.719 32.500 0.015 0.000 0.713 85 K HN 0.180 nan 8.250 nan 0.000 0.443 86 P HA -0.100 nan 4.420 nan 0.000 0.219 86 P C 1.480 178.834 177.300 0.089 0.000 1.150 86 P CA 0.980 64.124 63.100 0.073 0.000 0.814 86 P CB -0.017 31.709 31.700 0.044 0.000 0.787 87 V N -0.819 119.154 119.914 0.098 0.000 2.307 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.568 178.754 176.094 0.152 0.000 1.045 87 V CA 1.718 64.081 62.300 0.105 0.000 1.024 87 V CB -1.636 30.240 31.823 0.089 0.000 0.651 87 V HN -0.025 nan 8.190 nan 0.000 0.449 88 Y N 1.492 121.823 120.300 0.052 0.000 2.128 88 Y HA -0.273 4.276 4.550 -0.003 0.000 0.284 88 Y C 2.415 178.345 175.900 0.050 0.000 1.154 88 Y CA 2.144 60.277 58.100 0.055 0.000 1.149 88 Y CB -0.294 38.189 38.460 0.039 0.000 0.976 88 Y HN 0.295 nan 8.280 nan 0.000 0.505 89 D N -0.841 119.700 120.400 0.234 0.000 2.218 89 D HA -0.161 4.479 4.640 -0.001 0.000 0.204 89 D C 2.324 178.654 176.300 0.051 0.000 0.976 89 D CA 1.587 55.665 54.000 0.130 0.000 0.853 89 D CB -0.410 40.464 40.800 0.123 0.000 0.939 89 D HN 0.485 nan 8.370 nan 0.000 0.481 90 S N -0.724 115.011 115.700 0.057 0.000 2.527 90 S HA 0.045 4.514 4.470 -0.001 0.000 0.222 90 S C 0.988 175.622 174.600 0.056 0.000 0.985 90 S CA -0.172 58.059 58.200 0.052 0.000 0.921 90 S CB -0.060 63.174 63.200 0.057 0.000 0.772 90 S HN 0.076 nan 8.310 nan 0.000 0.529 91 L N 2.342 123.571 121.223 0.011 0.000 2.416 91 L HA 0.435 4.774 4.340 -0.001 0.000 0.262 91 L C 0.266 177.094 176.870 -0.069 0.000 1.093 91 L CA -0.977 53.870 54.840 0.012 0.000 0.801 91 L CB 0.644 42.683 42.059 -0.033 0.000 1.191 91 L HN 0.325 nan 8.230 nan 0.000 0.459 92 D N 0.198 120.557 120.400 -0.068 0.000 2.398 92 D HA 0.248 4.887 4.640 -0.001 0.000 0.247 92 D C 0.886 177.084 176.300 -0.171 0.000 1.227 92 D CA -0.057 53.880 54.000 -0.106 0.000 0.980 92 D CB 0.912 41.647 40.800 -0.107 0.000 1.106 92 D HN 0.544 nan 8.370 nan 0.000 0.493 93 A N 0.326 123.060 122.820 -0.143 0.000 1.908 93 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 93 A C 2.155 179.628 177.584 -0.186 0.000 1.181 93 A CA 1.650 53.606 52.037 -0.136 0.000 0.627 93 A CB -1.088 17.881 19.000 -0.051 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.445 94 V N -0.133 119.610 119.914 -0.284 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 94 V C 2.582 178.351 176.094 -0.542 0.000 1.045 94 V CA 2.184 64.155 62.300 -0.549 0.000 1.024 94 V CB -0.853 30.504 31.823 -0.778 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.280 119.968 120.500 -0.420 0.000 2.120 95 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 95 R C 2.536 178.697 176.300 -0.230 0.000 1.123 95 R CA 1.235 57.135 56.100 -0.333 0.000 0.975 95 R CB -0.351 29.829 30.300 -0.200 0.000 0.866 95 R HN 0.470 nan 8.270 nan 0.000 0.446 96 R N -0.011 120.339 120.500 -0.249 0.000 2.103 96 R HA -0.170 4.169 4.340 -0.001 0.000 0.242 96 R C 2.420 178.660 176.300 -0.100 0.000 1.142 96 R CA 1.761 57.695 56.100 -0.277 0.000 0.960 96 R CB -0.522 29.473 30.300 -0.509 0.000 0.858 96 R HN 0.277 nan 8.270 nan 0.000 0.439 97 C N -0.128 119.084 119.300 -0.147 0.000 2.413 97 C HA -0.140 4.319 4.460 -0.001 0.000 0.276 97 C C 2.923 177.817 174.990 -0.161 0.000 1.248 97 C CA 0.817 59.781 59.018 -0.090 0.000 1.742 97 C CB -1.046 26.684 27.740 -0.016 0.000 2.017 97 C HN 0.624 nan 8.230 nan 0.000 0.481 98 A N -0.166 122.432 122.820 -0.369 0.000 1.908 98 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 98 A C 2.035 179.439 177.584 -0.300 0.000 1.181 98 A CA 1.775 53.463 52.037 -0.582 0.000 0.627 98 A CB -0.621 17.528 19.000 -1.419 0.000 0.818 98 A HN 0.507 nan 8.150 nan 0.000 0.445 99 L N -0.159 121.054 121.223 -0.016 0.000 2.109 99 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 99 L C 2.190 179.133 176.870 0.123 0.000 1.086 99 L CA 1.395 56.378 54.840 0.238 0.000 0.760 99 L CB -0.345 41.914 42.059 0.333 0.000 0.910 99 L HN 0.441 nan 8.230 nan 0.000 0.437 100 I N -0.455 120.177 120.570 0.103 0.000 2.226 100 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 100 I C 2.355 178.512 176.117 0.067 0.000 1.100 100 I CA 1.287 62.635 61.300 0.080 0.000 1.374 100 I CB -0.637 37.393 38.000 0.050 0.000 1.057 100 I HN 0.423 nan 8.210 nan 0.000 0.413 101 N N 1.549 120.263 118.700 0.023 0.000 2.043 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 101 N C 1.983 177.567 175.510 0.125 0.000 1.037 101 N CA 1.853 54.937 53.050 0.056 0.000 0.851 101 N CB -0.149 38.359 38.487 0.036 0.000 1.027 101 N HN 0.264 nan 8.380 nan 0.000 0.422 102 M N 0.113 119.739 119.600 0.043 0.000 2.082 102 M HA -0.170 4.309 4.480 -0.001 0.000 0.258 102 M C 2.238 178.502 176.300 -0.060 0.000 1.069 102 M CA 1.351 56.589 55.300 -0.103 0.000 1.102 102 M CB -0.343 32.082 32.600 -0.291 0.000 1.336 102 M HN -0.035 nan 8.290 nan 0.000 0.404 103 V N -0.291 119.627 119.914 0.006 0.000 2.407 103 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 103 V C 2.086 178.231 176.094 0.085 0.000 1.055 103 V CA 1.764 64.076 62.300 0.021 0.000 1.049 103 V CB -0.829 31.007 31.823 0.022 0.000 0.662 103 V HN 0.378 nan 8.190 nan 0.000 0.455 104 F N 0.558 120.505 119.950 -0.005 0.000 2.186 104 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 104 F C 2.527 178.353 175.800 0.042 0.000 1.090 104 F CA 2.226 60.243 58.000 0.029 0.000 1.307 104 F CB -0.093 38.941 39.000 0.056 0.000 1.019 104 F HN 0.110 nan 8.300 nan 0.000 0.489 105 Q N 0.094 120.066 119.800 0.286 0.000 2.049 105 Q HA -0.177 4.162 4.340 -0.001 0.000 0.198 105 Q C 2.065 178.106 176.000 0.069 0.000 0.971 105 Q CA 1.876 57.799 55.803 0.200 0.000 0.833 105 Q CB -0.114 28.777 28.738 0.254 0.000 0.896 105 Q HN 0.604 nan 8.270 nan 0.000 0.434 106 M N -1.615 117.991 119.600 0.009 0.000 2.333 106 M HA 0.340 4.819 4.480 -0.001 0.000 0.257 106 M C 0.341 176.628 176.300 -0.022 0.000 1.078 106 M CA 0.652 55.947 55.300 -0.009 0.000 1.005 106 M CB 0.996 33.562 32.600 -0.056 0.000 1.444 106 M HN 0.145 nan 8.290 nan 0.000 0.496 107 G N 1.933 110.708 108.800 -0.043 0.000 2.825 107 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.684 107 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.684 107 G C -0.035 174.845 174.900 -0.033 0.000 1.528 107 G CA 0.172 45.244 45.100 -0.046 0.000 0.963 107 G HN 0.620 nan 8.290 nan 0.000 0.577 108 E N -0.413 119.770 120.200 -0.029 0.000 2.070 108 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 108 E C 2.688 179.285 176.600 -0.005 0.000 1.004 108 E CA 2.171 58.559 56.400 -0.021 0.000 0.805 108 E CB -0.167 29.520 29.700 -0.022 0.000 0.744 108 E HN 0.659 nan 8.360 nan 0.000 0.451 109 T N -0.448 114.107 114.554 0.000 0.000 2.708 109 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 109 T C 1.727 176.454 174.700 0.045 0.000 1.037 109 T CA 1.173 63.283 62.100 0.017 0.000 1.146 109 T CB -0.629 68.245 68.868 0.010 0.000 0.865 109 T HN 0.382 nan 8.240 nan 0.000 0.435 110 G N 1.157 109.985 108.800 0.046 0.000 2.421 110 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 110 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 110 G C 1.703 176.707 174.900 0.173 0.000 1.171 110 G CA 0.987 46.151 45.100 0.107 0.000 0.775 110 G HN 0.445 nan 8.290 nan 0.000 0.543 111 V N 1.580 121.502 119.914 0.014 0.000 2.427 111 V HA -0.071 4.048 4.120 -0.001 0.000 0.248 111 V C 3.280 179.420 176.094 0.077 0.000 1.051 111 V CA 1.751 64.000 62.300 -0.084 0.000 1.048 111 V CB -0.816 30.896 31.823 -0.185 0.000 0.666 111 V HN 0.462 nan 8.190 nan 0.000 0.456 112 A N 0.718 123.576 122.820 0.064 0.000 2.125 112 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 112 A C 2.245 179.891 177.584 0.103 0.000 1.156 112 A CA 1.572 53.649 52.037 0.068 0.000 0.671 112 A CB -0.870 18.151 19.000 0.035 0.000 0.794 112 A HN 0.560 nan 8.150 nan 0.000 0.459 113 G N -1.924 106.969 108.800 0.156 0.000 2.744 113 G HA2 0.084 4.044 3.960 -0.001 0.000 0.211 113 G HA3 0.084 4.044 3.960 -0.001 0.000 0.211 113 G C 0.525 175.483 174.900 0.097 0.000 1.143 113 G CA -0.041 45.123 45.100 0.108 0.000 0.788 113 G HN 0.475 nan 8.290 nan 0.000 0.534 114 F N 1.854 121.785 119.950 -0.032 0.000 2.833 114 F HA 0.174 4.699 4.527 -0.002 0.000 0.327 114 F C 2.033 177.812 175.800 -0.035 0.000 1.184 114 F CA -0.550 57.430 58.000 -0.033 0.000 1.328 114 F CB -0.061 38.905 39.000 -0.058 0.000 1.440 114 F HN -0.053 nan 8.300 nan 0.000 0.569 115 T N -0.022 114.578 114.554 0.076 0.000 2.592 115 T HA -0.296 4.054 4.350 -0.001 0.000 0.267 115 T C 1.970 176.684 174.700 0.023 0.000 1.060 115 T CA 2.009 64.131 62.100 0.036 0.000 1.167 115 T CB -0.135 68.737 68.868 0.006 0.000 0.863 115 T HN 0.400 nan 8.240 nan 0.000 0.431 116 N N 0.782 119.489 118.700 0.012 0.000 2.142 116 N HA -0.016 4.724 4.740 -0.001 0.000 0.186 116 N C 2.223 177.735 175.510 0.005 0.000 1.023 116 N CA 1.048 54.098 53.050 0.000 0.000 0.852 116 N CB -0.606 37.873 38.487 -0.012 0.000 0.998 116 N HN 0.282 nan 8.380 nan 0.000 0.424 117 S N 1.387 117.111 115.700 0.039 0.000 2.382 117 S HA 0.044 4.514 4.470 -0.001 0.000 0.228 117 S C 2.145 176.724 174.600 -0.035 0.000 1.027 117 S CA 0.537 58.751 58.200 0.023 0.000 0.991 117 S CB -0.231 63.029 63.200 0.099 0.000 0.823 117 S HN 0.238 nan 8.310 nan 0.000 0.469 118 L N 0.929 122.148 121.223 -0.007 0.000 2.042 118 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 118 L C 2.784 179.634 176.870 -0.033 0.000 1.076 118 L CA 1.379 56.203 54.840 -0.027 0.000 0.749 118 L CB -0.487 41.578 42.059 0.009 0.000 0.893 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.229 120.713 120.500 -0.027 0.000 2.070 119 R HA -0.181 4.158 4.340 -0.001 0.000 0.233 119 R C 2.383 178.641 176.300 -0.070 0.000 1.137 119 R CA 1.700 57.777 56.100 -0.039 0.000 0.945 119 R CB -0.180 30.103 30.300 -0.030 0.000 0.845 119 R HN 0.269 nan 8.270 nan 0.000 0.430 120 M N 0.381 119.935 119.600 -0.076 0.000 2.159 120 M HA -0.190 4.289 4.480 -0.001 0.000 0.263 120 M C 2.207 178.406 176.300 -0.169 0.000 1.063 120 M CA 1.546 56.777 55.300 -0.115 0.000 1.110 120 M CB -0.168 32.383 32.600 -0.082 0.000 1.374 120 M HN 0.191 nan 8.290 nan 0.000 0.411 121 L N -0.621 120.532 121.223 -0.117 0.000 2.056 121 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 121 L C 2.633 179.442 176.870 -0.102 0.000 1.078 121 L CA 1.245 56.045 54.840 -0.068 0.000 0.749 121 L CB -0.677 41.369 42.059 -0.022 0.000 0.901 121 L HN 0.374 nan 8.230 nan 0.000 0.433 122 Q N 0.040 119.796 119.800 -0.074 0.000 2.096 122 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 122 Q C 2.002 177.929 176.000 -0.123 0.000 0.982 122 Q CA 1.604 57.374 55.803 -0.056 0.000 0.850 122 Q CB 0.032 28.750 28.738 -0.033 0.000 0.901 122 Q HN 0.582 nan 8.270 nan 0.000 0.422 123 Q N -0.141 119.552 119.800 -0.179 0.000 2.482 123 Q HA -0.018 4.321 4.340 -0.001 0.000 0.209 123 Q C -0.327 175.439 176.000 -0.390 0.000 0.961 123 Q CA 0.253 55.925 55.803 -0.218 0.000 0.945 123 Q CB 0.292 28.927 28.738 -0.173 0.000 1.012 123 Q HN 0.197 nan 8.270 nan 0.000 0.515 124 K N 0.221 120.218 120.400 -0.672 0.000 3.129 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 124 K C -0.621 175.140 176.600 -1.399 0.000 1.123 124 K CA 0.542 55.968 56.287 -1.435 0.000 0.800 124 K CB -1.298 30.714 32.500 -0.813 0.000 1.238 124 K HN 0.250 nan 8.250 nan 0.000 0.492 125 R N 0.378 120.379 120.500 -0.831 0.000 3.070 125 R HA 0.111 4.450 4.340 -0.001 0.000 0.252 125 R C 0.728 176.875 176.300 -0.255 0.000 1.370 125 R CA -0.380 55.440 56.100 -0.467 0.000 1.482 125 R CB -0.142 30.006 30.300 -0.253 0.000 1.220 125 R HN 0.273 nan 8.270 nan 0.000 0.622 126 W N 0.831 122.130 121.300 -0.003 0.000 2.317 126 W HA -0.233 4.427 4.660 0.000 0.000 0.318 126 W C 1.215 177.744 176.519 0.017 0.000 1.227 126 W CA 0.580 57.933 57.345 0.013 0.000 1.269 126 W CB -0.127 29.350 29.460 0.028 0.000 1.155 126 W HN 0.385 nan 8.180 nan 0.000 0.484 127 D N 0.207 120.733 120.400 0.211 0.000 2.097 127 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 127 D C 1.807 178.151 176.300 0.074 0.000 0.989 127 D CA 1.768 55.842 54.000 0.124 0.000 0.827 127 D CB -0.418 40.433 40.800 0.086 0.000 0.966 127 D HN 0.168 nan 8.370 nan 0.000 0.456 128 E N 0.475 120.697 120.200 0.036 0.000 2.072 128 E HA -0.015 4.334 4.350 -0.001 0.000 0.191 128 E C 1.999 178.611 176.600 0.020 0.000 0.985 128 E CA 1.098 57.504 56.400 0.010 0.000 0.801 128 E CB -0.340 29.346 29.700 -0.023 0.000 0.750 128 E HN 0.246 nan 8.360 nan 0.000 0.452 129 A N 1.195 124.034 122.820 0.031 0.000 1.933 129 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 129 A C 2.377 180.004 177.584 0.071 0.000 1.175 129 A CA 1.725 53.782 52.037 0.033 0.000 0.628 129 A CB -0.843 18.172 19.000 0.025 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.616 122.270 122.820 0.110 0.000 1.908 130 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 130 A C 2.229 179.851 177.584 0.063 0.000 1.181 130 A CA 1.872 53.985 52.037 0.127 0.000 0.627 130 A CB -0.882 18.200 19.000 0.136 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.445 131 V N 0.889 120.822 119.914 0.032 0.000 2.453 131 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 131 V C 2.453 178.538 176.094 -0.015 0.000 1.048 131 V CA 2.014 64.305 62.300 -0.014 0.000 1.049 131 V CB -0.828 30.991 31.823 -0.007 0.000 0.672 131 V HN 0.741 nan 8.190 nan 0.000 0.457 132 N N 0.157 118.868 118.700 0.019 0.000 2.142 132 N HA -0.102 4.638 4.740 -0.001 0.000 0.186 132 N C 1.908 177.473 175.510 0.092 0.000 1.023 132 N CA 1.181 54.250 53.050 0.032 0.000 0.852 132 N CB -0.014 38.493 38.487 0.034 0.000 0.998 132 N HN 0.406 nan 8.380 nan 0.000 0.424 133 L N 0.927 122.243 121.223 0.155 0.000 2.131 133 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 133 L C 2.474 179.540 176.870 0.326 0.000 1.092 133 L CA 1.109 56.154 54.840 0.343 0.000 0.759 133 L CB -0.330 41.969 42.059 0.400 0.000 0.903 133 L HN 0.181 nan 8.230 nan 0.000 0.435 134 A N -0.569 122.249 122.820 -0.003 0.000 2.121 134 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 134 A C 1.388 178.806 177.584 -0.275 0.000 1.154 134 A CA 0.840 52.580 52.037 -0.495 0.000 0.679 134 A CB -0.250 18.241 19.000 -0.848 0.000 0.795 134 A HN 0.265 nan 8.150 nan 0.000 0.458 135 K N 1.703 122.073 120.400 -0.050 0.000 2.518 135 K HA 0.236 4.556 4.320 -0.001 0.000 0.244 135 K C -0.670 175.969 176.600 0.066 0.000 1.232 135 K CA 0.166 56.456 56.287 0.004 0.000 1.189 135 K CB -0.065 32.428 32.500 -0.012 0.000 1.737 135 K HN 0.507 nan 8.250 nan 0.000 0.333 136 S N -1.229 114.573 115.700 0.169 0.000 2.550 136 S HA 0.287 4.757 4.470 -0.001 0.000 0.270 136 S C 0.554 175.317 174.600 0.271 0.000 1.145 136 S CA -1.166 57.164 58.200 0.217 0.000 0.852 136 S CB 2.071 65.556 63.200 0.475 0.000 1.119 136 S HN 0.461 nan 8.310 nan 0.000 0.465 137 R N -0.005 120.627 120.500 0.220 0.000 2.091 137 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 137 R C 1.842 178.325 176.300 0.305 0.000 1.136 137 R CA 2.074 58.299 56.100 0.208 0.000 0.959 137 R CB -0.501 29.895 30.300 0.160 0.000 0.856 137 R HN 0.805 nan 8.270 nan 0.000 0.437 138 W N 0.778 122.216 121.300 0.229 0.000 2.302 138 W HA -0.341 4.319 4.660 0.000 0.000 0.320 138 W C 1.913 178.561 176.519 0.216 0.000 1.241 138 W CA 2.165 59.659 57.345 0.249 0.000 1.264 138 W CB -1.068 28.616 29.460 0.374 0.000 1.154 138 W HN 0.219 nan 8.180 nan 0.000 0.483 139 Y N 1.523 121.833 120.300 0.016 0.000 2.181 139 Y HA -0.247 4.302 4.550 -0.001 0.000 0.288 139 Y C 2.256 178.076 175.900 -0.134 0.000 1.146 139 Y CA 2.753 60.701 58.100 -0.254 0.000 1.164 139 Y CB -1.024 37.396 38.460 -0.066 0.000 0.982 139 Y HN 0.053 nan 8.280 nan 0.000 0.515 140 N N -0.650 118.111 118.700 0.100 0.000 2.166 140 N HA -0.186 4.553 4.740 -0.001 0.000 0.186 140 N C 1.648 177.112 175.510 -0.077 0.000 1.019 140 N CA 1.411 54.467 53.050 0.010 0.000 0.856 140 N CB -0.115 38.430 38.487 0.097 0.000 0.993 140 N HN 0.295 nan 8.380 nan 0.000 0.426 141 Q N -0.559 119.218 119.800 -0.039 0.000 2.163 141 Q HA 0.076 4.416 4.340 -0.001 0.000 0.198 141 Q C 0.386 176.329 176.000 -0.095 0.000 0.954 141 Q CA 1.027 56.807 55.803 -0.039 0.000 0.851 141 Q CB 0.010 28.771 28.738 0.037 0.000 0.928 141 Q HN 0.440 nan 8.270 nan 0.000 0.459 142 T N -2.135 112.312 114.554 -0.178 0.000 3.504 142 T HA 0.290 4.639 4.350 -0.001 0.000 0.286 142 T C -2.286 172.184 174.700 -0.384 0.000 1.530 142 T CA -1.475 60.503 62.100 -0.202 0.000 1.652 142 T CB 1.249 70.055 68.868 -0.104 0.000 0.895 142 T HN -0.063 nan 8.240 nan 0.000 0.674 143 P HA -0.107 nan 4.420 nan 0.000 0.217 143 P C 1.072 178.089 177.300 -0.471 0.000 1.150 143 P CA 1.119 63.813 63.100 -0.676 0.000 0.832 143 P CB 0.099 31.407 31.700 -0.654 0.000 0.787 144 N N -0.439 118.090 118.700 -0.285 0.000 2.216 144 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 144 N C 2.145 177.549 175.510 -0.176 0.000 1.017 144 N CA 0.431 53.362 53.050 -0.199 0.000 0.861 144 N CB -0.317 38.086 38.487 -0.140 0.000 0.986 144 N HN 0.080 nan 8.380 nan 0.000 0.428 145 R N 1.354 121.761 120.500 -0.155 0.000 2.073 145 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 145 R C 2.204 178.435 176.300 -0.115 0.000 1.134 145 R CA 1.413 57.469 56.100 -0.073 0.000 0.952 145 R CB -0.285 30.027 30.300 0.020 0.000 0.850 145 R HN 0.151 nan 8.270 nan 0.000 0.433 146 A N 1.383 123.962 122.820 -0.402 0.000 1.892 146 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 146 A C 1.956 179.401 177.584 -0.231 0.000 1.188 146 A CA 1.969 53.549 52.037 -0.761 0.000 0.631 146 A CB -0.636 17.538 19.000 -1.377 0.000 0.822 146 A HN 0.599 nan 8.150 nan 0.000 0.447 147 E N -0.691 119.427 120.200 -0.137 0.000 2.118 147 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 147 E C 2.328 178.931 176.600 0.004 0.000 0.992 147 E CA 1.116 57.526 56.400 0.016 0.000 0.804 147 E CB -0.199 29.497 29.700 -0.006 0.000 0.741 147 E HN 0.551 nan 8.360 nan 0.000 0.458 148 R N 0.393 120.856 120.500 -0.061 0.000 2.081 148 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 148 R C 2.463 178.806 176.300 0.071 0.000 1.131 148 R CA 1.162 57.193 56.100 -0.116 0.000 0.960 148 R CB -0.341 29.728 30.300 -0.385 0.000 0.856 148 R HN 0.070 nan 8.270 nan 0.000 0.436 149 V N 1.374 121.393 119.914 0.175 0.000 2.358 149 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 149 V C 2.274 178.491 176.094 0.206 0.000 1.047 149 V CA 1.616 64.052 62.300 0.225 0.000 1.035 149 V CB -0.372 31.710 31.823 0.432 0.000 0.658 149 V HN 0.246 nan 8.190 nan 0.000 0.452 150 I N 0.029 120.792 120.570 0.322 0.000 2.179 150 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 150 I C 2.580 178.833 176.117 0.228 0.000 1.088 150 I CA 1.948 63.469 61.300 0.368 0.000 1.357 150 I CB -0.634 37.544 38.000 0.298 0.000 1.051 150 I HN 0.294 nan 8.210 nan 0.000 0.409 151 T N -0.036 114.593 114.554 0.124 0.000 2.720 151 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 151 T C 1.875 176.580 174.700 0.008 0.000 1.037 151 T CA 2.057 64.194 62.100 0.061 0.000 1.144 151 T CB -0.379 68.505 68.868 0.027 0.000 0.864 151 T HN 0.398 nan 8.240 nan 0.000 0.444 152 T N 1.372 115.911 114.554 -0.026 0.000 2.746 152 T HA -0.023 4.327 4.350 -0.001 0.000 0.267 152 T C 1.599 176.147 174.700 -0.253 0.000 1.039 152 T CA 1.107 63.093 62.100 -0.190 0.000 1.142 152 T CB -0.527 68.200 68.868 -0.234 0.000 0.866 152 T HN 0.409 nan 8.240 nan 0.000 0.444 153 F N 0.803 120.696 119.950 -0.096 0.000 2.206 153 F HA 0.043 4.569 4.527 -0.000 0.000 0.298 153 F C 2.793 178.477 175.800 -0.193 0.000 1.090 153 F CA 0.629 58.549 58.000 -0.134 0.000 1.323 153 F CB -0.082 38.944 39.000 0.043 0.000 1.028 153 F HN -0.047 nan 8.300 nan 0.000 0.492 154 R N 0.211 120.786 120.500 0.126 0.000 2.070 154 R HA -0.175 4.165 4.340 -0.001 0.000 0.233 154 R C 2.262 178.510 176.300 -0.086 0.000 1.137 154 R CA 2.261 58.411 56.100 0.084 0.000 0.945 154 R CB -0.516 29.850 30.300 0.110 0.000 0.845 154 R HN 0.345 nan 8.270 nan 0.000 0.430 155 T N -4.509 109.963 114.554 -0.136 0.000 3.040 155 T HA 0.193 4.542 4.350 -0.001 0.000 0.252 155 T C 1.302 175.826 174.700 -0.294 0.000 1.064 155 T CA 0.625 62.620 62.100 -0.174 0.000 1.110 155 T CB 0.703 69.511 68.868 -0.099 0.000 0.921 155 T HN 0.446 nan 8.240 nan 0.000 0.480 156 G N 1.566 110.136 108.800 -0.383 0.000 2.148 156 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.254 156 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.254 156 G C 0.254 174.927 174.900 -0.379 0.000 0.981 156 G CA 0.795 45.633 45.100 -0.437 0.000 0.670 156 G HN 1.280 nan 8.290 nan 0.000 0.528 157 T N -4.465 109.892 114.554 -0.327 0.000 2.888 157 T HA 0.580 4.930 4.350 -0.001 0.000 0.288 157 T C 0.335 174.861 174.700 -0.289 0.000 1.063 157 T CA -0.465 61.472 62.100 -0.272 0.000 1.010 157 T CB 1.357 70.169 68.868 -0.094 0.000 1.214 157 T HN 0.310 nan 8.240 nan 0.000 0.533 158 W N 0.441 121.740 121.300 -0.001 0.000 3.400 158 W HA 0.244 4.903 4.660 -0.001 0.000 0.347 158 W C 0.938 177.515 176.519 0.097 0.000 1.218 158 W CA -0.572 56.808 57.345 0.058 0.000 1.837 158 W CB 0.054 29.528 29.460 0.023 0.000 1.067 158 W HN 0.739 nan 8.180 nan 0.000 0.701 159 D N 0.814 121.338 120.400 0.205 0.000 2.158 159 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 159 D C 2.214 178.584 176.300 0.117 0.000 0.995 159 D CA 1.775 55.858 54.000 0.138 0.000 0.846 159 D CB -0.552 40.285 40.800 0.063 0.000 0.941 159 D HN 0.215 nan 8.370 nan 0.000 0.456 160 A N -0.504 122.376 122.820 0.100 0.000 2.121 160 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 160 A C 1.364 178.815 177.584 -0.221 0.000 1.154 160 A CA 0.834 52.831 52.037 -0.068 0.000 0.679 160 A CB -0.562 18.361 19.000 -0.129 0.000 0.795 160 A HN 0.298 nan 8.150 nan 0.000 0.458 161 Y N -1.029 119.340 120.300 0.115 0.000 2.467 161 Y HA 0.193 4.743 4.550 -0.001 0.000 0.250 161 Y C 1.894 177.828 175.900 0.056 0.000 1.155 161 Y CA 0.255 58.412 58.100 0.094 0.000 1.249 161 Y CB 0.370 38.913 38.460 0.139 0.000 1.146 161 Y HN 0.176 nan 8.280 nan 0.000 0.524 162 K N -0.109 120.393 120.400 0.170 0.000 2.365 162 K HA -0.048 4.272 4.320 -0.001 0.000 0.197 162 K C 1.290 177.922 176.600 0.053 0.000 1.042 162 K CA 0.540 56.890 56.287 0.105 0.000 0.987 162 K CB 0.047 32.610 32.500 0.104 0.000 0.779 162 K HN 0.197 nan 8.250 nan 0.000 0.484 163 N N 0.518 119.241 118.700 0.037 0.000 2.043 163 N HA -0.111 4.628 4.740 -0.001 0.000 0.193 163 N C 0.335 175.850 175.510 0.009 0.000 1.037 163 N CA 0.947 54.004 53.050 0.011 0.000 0.851 163 N CB -0.101 38.379 38.487 -0.013 0.000 1.027 163 N HN -0.057 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502