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 3lzm_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 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 0.000 175.829 176.300 -0.785 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.869 0.000 0.988 1 M CB 0.000 31.599 32.600 -1.668 0.000 1.302 2 N N 1.665 120.004 118.700 -0.601 0.000 2.853 2 N HA 0.469 5.208 4.740 -0.001 0.000 0.258 2 N C -0.123 175.266 175.510 -0.203 0.000 1.444 2 N CA -0.814 52.090 53.050 -0.244 0.000 0.837 2 N CB 0.476 38.939 38.487 -0.040 0.000 1.489 2 N HN 0.631 nan 8.380 nan 0.000 0.529 3 I N -0.245 120.281 120.570 -0.073 0.000 2.194 3 I HA -0.085 4.084 4.170 -0.001 0.000 0.246 3 I C 1.140 177.078 176.117 -0.298 0.000 1.093 3 I CA 1.500 62.683 61.300 -0.195 0.000 1.355 3 I CB -0.517 37.311 38.000 -0.287 0.000 1.046 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 F N 0.822 120.681 119.950 -0.151 0.000 2.102 4 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 4 F C 2.517 178.343 175.800 0.045 0.000 1.105 4 F CA 1.805 59.747 58.000 -0.098 0.000 1.239 4 F CB -0.777 38.137 39.000 -0.143 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.474 5 E N -0.186 120.071 120.200 0.094 0.000 2.106 5 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 5 E C 2.209 178.746 176.600 -0.104 0.000 0.984 5 E CA 1.111 57.500 56.400 -0.018 0.000 0.806 5 E CB -0.239 29.375 29.700 -0.143 0.000 0.750 5 E HN 0.411 nan 8.360 nan 0.000 0.458 6 M N 0.613 120.070 119.600 -0.238 0.000 2.067 6 M HA -0.189 4.291 4.480 -0.001 0.000 0.260 6 M C 2.121 178.334 176.300 -0.145 0.000 1.069 6 M CA 1.539 56.619 55.300 -0.368 0.000 1.117 6 M CB -0.024 32.335 32.600 -0.402 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.274 120.896 121.223 -0.088 0.000 2.131 7 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 7 L C 2.591 179.437 176.870 -0.039 0.000 1.092 7 L CA 1.058 55.856 54.840 -0.070 0.000 0.759 7 L CB -0.601 41.352 42.059 -0.177 0.000 0.903 7 L HN 0.332 nan 8.230 nan 0.000 0.435 8 R N 0.760 121.275 120.500 0.026 0.000 2.120 8 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 8 R C 1.993 178.280 176.300 -0.021 0.000 1.123 8 R CA 1.545 57.611 56.100 -0.057 0.000 0.975 8 R CB -0.462 29.855 30.300 0.028 0.000 0.866 8 R HN 0.278 nan 8.270 nan 0.000 0.446 9 I N 0.351 120.941 120.570 0.033 0.000 2.202 9 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 9 I C 1.394 177.568 176.117 0.095 0.000 1.091 9 I CA 1.528 62.878 61.300 0.084 0.000 1.368 9 I CB -0.249 37.862 38.000 0.185 0.000 1.058 9 I HN 0.178 nan 8.210 nan 0.000 0.410 10 D N 0.314 120.792 120.400 0.129 0.000 2.183 10 D HA -0.125 4.514 4.640 -0.001 0.000 0.203 10 D C 2.064 178.416 176.300 0.087 0.000 0.969 10 D CA 1.027 55.105 54.000 0.130 0.000 0.842 10 D CB -0.018 40.892 40.800 0.184 0.000 0.957 10 D HN 0.336 nan 8.370 nan 0.000 0.484 11 E N -0.088 120.141 120.200 0.048 0.000 2.307 11 E HA 0.225 4.574 4.350 -0.001 0.000 0.195 11 E C 1.349 177.955 176.600 0.010 0.000 0.975 11 E CA 0.514 56.952 56.400 0.065 0.000 0.878 11 E CB 0.723 30.462 29.700 0.064 0.000 0.845 11 E HN 0.184 nan 8.360 nan 0.000 0.488 12 G N 1.495 110.270 108.800 -0.041 0.000 2.760 12 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.246 12 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.246 12 G C -1.061 173.781 174.900 -0.098 0.000 1.359 12 G CA -0.168 44.888 45.100 -0.073 0.000 0.861 12 G HN 0.162 nan 8.290 nan 0.000 0.541 13 L N 0.030 121.193 121.223 -0.101 0.000 2.439 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.270 13 L C -0.092 176.728 176.870 -0.084 0.000 0.972 13 L CA -0.716 54.076 54.840 -0.080 0.000 0.836 13 L CB 1.644 43.664 42.059 -0.065 0.000 1.255 13 L HN 0.779 nan 8.230 nan 0.000 0.404 14 R N 5.615 126.085 120.500 -0.050 0.000 2.532 14 R HA 0.474 4.813 4.340 -0.001 0.000 0.297 14 R C -0.061 176.283 176.300 0.074 0.000 0.984 14 R CA -0.675 55.396 56.100 -0.048 0.000 0.884 14 R CB 1.860 32.007 30.300 -0.255 0.000 1.182 14 R HN 0.723 nan 8.270 nan 0.000 0.442 15 L N 1.352 122.606 121.223 0.053 0.000 2.592 15 L HA 0.196 4.536 4.340 -0.001 0.000 0.227 15 L C 0.479 177.399 176.870 0.083 0.000 1.127 15 L CA 0.416 55.295 54.840 0.065 0.000 0.884 15 L CB -0.150 41.930 42.059 0.035 0.000 1.065 15 L HN 0.330 nan 8.230 nan 0.000 0.457 16 K N 0.593 121.063 120.400 0.116 0.000 2.318 16 K HA 0.465 4.785 4.320 -0.001 0.000 0.249 16 K C -0.305 176.415 176.600 0.200 0.000 0.942 16 K CA -0.623 55.736 56.287 0.119 0.000 0.808 16 K CB 1.618 34.172 32.500 0.089 0.000 1.189 16 K HN -0.139 nan 8.250 nan 0.000 0.428 17 I N 4.895 125.553 120.570 0.146 0.000 2.845 17 I HA -0.037 4.132 4.170 -0.001 0.000 0.296 17 I C -0.163 176.111 176.117 0.262 0.000 1.216 17 I CA 0.623 62.013 61.300 0.151 0.000 1.438 17 I CB -0.128 37.902 38.000 0.049 0.000 1.342 17 I HN 0.647 nan 8.210 nan 0.000 0.577 18 Y N 4.282 124.686 120.300 0.174 0.000 2.677 18 Y HA 0.647 5.197 4.550 -0.001 0.000 0.334 18 Y C -1.234 174.764 175.900 0.164 0.000 1.154 18 Y CA -1.558 56.634 58.100 0.153 0.000 1.070 18 Y CB 0.992 39.505 38.460 0.089 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.475 19 K N 2.204 122.699 120.400 0.158 0.000 2.185 19 K HA 0.217 4.537 4.320 -0.001 0.000 0.269 19 K C -0.908 175.738 176.600 0.077 0.000 0.987 19 K CA -0.872 55.386 56.287 -0.048 0.000 0.865 19 K CB 1.179 33.610 32.500 -0.116 0.000 1.090 19 K HN 0.824 nan 8.250 nan 0.000 0.450 20 D N 0.726 121.102 120.400 -0.039 0.000 2.398 20 D HA -0.075 4.564 4.640 -0.001 0.000 0.264 20 D C 1.153 177.475 176.300 0.037 0.000 1.263 20 D CA -0.123 53.931 54.000 0.091 0.000 1.037 20 D CB 0.056 40.900 40.800 0.073 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -2.899 111.685 114.554 0.050 0.000 2.881 21 T HA -0.140 4.210 4.350 -0.001 0.000 0.270 21 T C 1.123 175.774 174.700 -0.081 0.000 1.068 21 T CA 0.917 63.019 62.100 0.002 0.000 1.131 21 T CB -0.261 68.623 68.868 0.026 0.000 0.871 21 T HN 0.396 nan 8.240 nan 0.000 0.479 22 E N 1.031 121.137 120.200 -0.156 0.000 2.489 22 E HA 0.234 4.584 4.350 -0.001 0.000 0.193 22 E C 1.609 177.852 176.600 -0.594 0.000 1.057 22 E CA 0.550 56.730 56.400 -0.367 0.000 0.866 22 E CB -0.017 29.396 29.700 -0.479 0.000 0.916 22 E HN 0.773 nan 8.360 nan 0.000 0.500 23 G N 1.033 109.592 108.800 -0.401 0.000 2.141 23 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.242 23 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.242 23 G C -0.052 174.608 174.900 -0.400 0.000 0.982 23 G CA 0.025 44.905 45.100 -0.366 0.000 0.662 23 G HN 0.306 nan 8.290 nan 0.000 0.527 24 Y N -0.691 119.489 120.300 -0.200 0.000 2.320 24 Y HA 0.560 5.110 4.550 -0.001 0.000 0.324 24 Y C 0.988 176.719 175.900 -0.280 0.000 1.190 24 Y CA -1.375 56.580 58.100 -0.241 0.000 1.215 24 Y CB 0.798 39.184 38.460 -0.124 0.000 1.221 24 Y HN 0.152 nan 8.280 nan 0.000 0.486 25 Y N 1.770 122.115 120.300 0.074 0.000 2.569 25 Y HA 0.139 4.688 4.550 -0.001 0.000 0.332 25 Y C 0.402 176.211 175.900 -0.151 0.000 1.120 25 Y CA 0.304 58.368 58.100 -0.061 0.000 1.416 25 Y CB 0.425 38.871 38.460 -0.024 0.000 1.210 25 Y HN 0.545 nan 8.280 nan 0.000 0.528 26 T N 4.672 119.118 114.554 -0.181 0.000 2.841 26 T HA 0.677 5.026 4.350 -0.001 0.000 0.296 26 T C -1.315 173.180 174.700 -0.341 0.000 1.166 26 T CA -0.742 61.154 62.100 -0.339 0.000 1.007 26 T CB 2.185 70.663 68.868 -0.650 0.000 1.253 26 T HN 0.525 nan 8.240 nan 0.000 0.511 27 I N -0.528 120.027 120.570 -0.026 0.000 3.093 27 I HA 0.570 4.740 4.170 -0.001 0.000 0.308 27 I C 0.479 176.776 176.117 0.300 0.000 1.303 27 I CA 0.367 61.788 61.300 0.201 0.000 0.975 27 I CB 1.625 39.711 38.000 0.144 0.000 1.286 27 I HN 0.951 nan 8.210 nan 0.000 0.459 28 G N 4.452 113.417 108.800 0.276 0.000 2.531 28 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.274 28 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.274 28 G C -0.166 174.822 174.900 0.146 0.000 1.159 28 G CA 0.287 45.489 45.100 0.170 0.000 0.969 28 G HN 0.751 nan 8.290 nan 0.000 0.554 29 I N 2.732 123.335 120.570 0.054 0.000 2.234 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.287 29 I C 1.425 177.641 176.117 0.164 0.000 1.131 29 I CA 0.951 62.191 61.300 -0.099 0.000 1.335 29 I CB 0.237 37.811 38.000 -0.710 0.000 1.511 29 I HN 1.817 nan 8.210 nan 0.000 0.588 30 G N 2.779 111.753 108.800 0.291 0.000 2.198 30 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.260 30 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.260 30 G C 0.177 175.222 174.900 0.243 0.000 1.025 30 G CA 0.014 45.325 45.100 0.351 0.000 0.769 30 G HN 0.739 nan 8.290 nan 0.000 0.507 31 H N -0.334 118.821 119.070 0.142 0.000 2.911 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.273 31 H C 0.736 176.061 175.328 -0.005 0.000 1.157 31 H CA -0.799 55.282 56.048 0.054 0.000 1.402 31 H CB 0.344 30.158 29.762 0.087 0.000 1.463 31 H HN 0.386 nan 8.280 nan 0.000 0.475 32 L N 5.451 126.439 121.223 -0.392 0.000 2.499 32 L HA 0.040 4.379 4.340 -0.001 0.000 0.273 32 L C -0.136 176.560 176.870 -0.290 0.000 1.195 32 L CA 0.510 55.186 54.840 -0.273 0.000 0.882 32 L CB 0.307 42.219 42.059 -0.245 0.000 1.133 32 L HN 0.856 nan 8.230 nan 0.000 0.483 33 L N 2.956 124.124 121.223 -0.091 0.000 2.200 33 L HA 0.264 4.604 4.340 -0.001 0.000 0.200 33 L C 0.832 177.678 176.870 -0.039 0.000 1.072 33 L CA 0.755 55.588 54.840 -0.012 0.000 0.787 33 L CB -0.101 41.993 42.059 0.059 0.000 0.957 33 L HN 0.796 nan 8.230 nan 0.000 0.459 34 T N -1.777 112.758 114.554 -0.032 0.000 2.886 34 T HA 0.213 4.562 4.350 -0.001 0.000 0.330 34 T C -0.405 174.209 174.700 -0.143 0.000 1.488 34 T CA -0.656 61.406 62.100 -0.064 0.000 1.054 34 T CB 1.541 70.415 68.868 0.010 0.000 1.348 34 T HN -0.007 nan 8.240 nan 0.000 0.489 35 K N 1.218 121.449 120.400 -0.281 0.000 2.404 35 K HA 0.172 4.491 4.320 -0.001 0.000 0.194 35 K C 0.936 177.473 176.600 -0.105 0.000 1.023 35 K CA -0.068 55.901 56.287 -0.530 0.000 1.094 35 K CB 0.336 32.411 32.500 -0.708 0.000 0.841 35 K HN 0.500 nan 8.250 nan 0.000 0.523 36 S N 1.932 117.632 115.700 0.000 0.000 2.564 36 S HA 0.115 4.585 4.470 -0.001 0.000 0.278 36 S C -1.738 172.979 174.600 0.194 0.000 1.333 36 S CA -1.314 56.935 58.200 0.082 0.000 1.048 36 S CB 0.829 64.062 63.200 0.055 0.000 0.900 36 S HN -0.072 nan 8.310 nan 0.000 0.505 37 P HA 0.075 nan 4.420 nan 0.000 0.233 37 P C 0.190 177.674 177.300 0.306 0.000 1.167 37 P CA 0.299 63.519 63.100 0.200 0.000 0.770 37 P CB -0.063 31.705 31.700 0.114 0.000 0.837 38 S N 0.369 116.199 115.700 0.216 0.000 2.465 38 S HA 0.176 4.645 4.470 -0.001 0.000 0.279 38 S C 1.012 175.603 174.600 -0.015 0.000 1.201 38 S CA -0.714 57.559 58.200 0.121 0.000 1.053 38 S CB 0.160 63.388 63.200 0.047 0.000 0.953 38 S HN -0.104 nan 8.310 nan 0.000 0.488 39 L N 5.798 126.936 121.223 -0.141 0.000 2.265 39 L HA 0.045 4.384 4.340 -0.001 0.000 0.215 39 L C 1.755 178.442 176.870 -0.304 0.000 1.117 39 L CA 1.683 56.211 54.840 -0.519 0.000 0.782 39 L CB -0.594 41.279 42.059 -0.310 0.000 0.914 39 L HN 0.666 nan 8.230 nan 0.000 0.441 40 N N 0.077 118.690 118.700 -0.145 0.000 2.207 40 N HA -0.037 4.702 4.740 -0.001 0.000 0.182 40 N C 1.847 177.306 175.510 -0.085 0.000 1.020 40 N CA 1.347 54.340 53.050 -0.094 0.000 0.858 40 N CB -0.226 38.232 38.487 -0.047 0.000 0.991 40 N HN 0.497 nan 8.380 nan 0.000 0.427 41 A N 1.035 123.814 122.820 -0.068 0.000 1.972 41 A HA 0.005 4.324 4.320 -0.001 0.000 0.219 41 A C 2.324 179.869 177.584 -0.063 0.000 1.169 41 A CA 1.849 53.861 52.037 -0.041 0.000 0.635 41 A CB -0.599 18.398 19.000 -0.005 0.000 0.810 41 A HN 0.319 nan 8.150 nan 0.000 0.446 42 A N -0.300 122.437 122.820 -0.139 0.000 1.897 42 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 42 A C 2.083 179.593 177.584 -0.124 0.000 1.181 42 A CA 1.751 53.692 52.037 -0.161 0.000 0.620 42 A CB -0.360 18.393 19.000 -0.411 0.000 0.821 42 A HN 0.494 nan 8.150 nan 0.000 0.443 43 K N -0.332 119.983 120.400 -0.143 0.000 2.148 43 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 43 K C 2.375 178.945 176.600 -0.050 0.000 1.050 43 K CA 1.214 57.448 56.287 -0.089 0.000 0.942 43 K CB -0.133 32.315 32.500 -0.086 0.000 0.724 43 K HN 0.445 nan 8.250 nan 0.000 0.446 44 S N 0.702 116.374 115.700 -0.047 0.000 2.368 44 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 44 S C 1.775 176.366 174.600 -0.015 0.000 1.029 44 S CA 1.065 59.248 58.200 -0.027 0.000 0.988 44 S CB -0.058 63.127 63.200 -0.025 0.000 0.838 44 S HN 0.187 nan 8.310 nan 0.000 0.462 45 E N 0.952 121.144 120.200 -0.013 0.000 2.077 45 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 45 E C 2.081 178.693 176.600 0.020 0.000 0.989 45 E CA 0.826 57.231 56.400 0.007 0.000 0.800 45 E CB -0.621 29.087 29.700 0.013 0.000 0.746 45 E HN 0.479 nan 8.360 nan 0.000 0.452 46 L N 1.908 123.137 121.223 0.010 0.000 2.017 46 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 46 L C 1.533 178.404 176.870 0.001 0.000 1.073 46 L CA 1.976 56.824 54.840 0.013 0.000 0.745 46 L CB -0.531 41.530 42.059 0.004 0.000 0.894 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.396 120.001 120.400 -0.005 0.000 2.144 47 D HA -0.218 4.421 4.640 -0.001 0.000 0.199 47 D C 2.116 178.414 176.300 -0.004 0.000 0.984 47 D CA 1.387 55.383 54.000 -0.006 0.000 0.834 47 D CB -0.082 40.713 40.800 -0.009 0.000 0.955 47 D HN 0.466 nan 8.370 nan 0.000 0.465 48 K N 0.757 121.156 120.400 -0.001 0.000 2.057 48 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 48 K C 1.966 178.568 176.600 0.003 0.000 1.050 48 K CA 1.252 57.540 56.287 0.002 0.000 0.935 48 K CB -0.005 32.498 32.500 0.005 0.000 0.715 48 K HN 0.008 nan 8.250 nan 0.000 0.439 49 A N 0.966 123.790 122.820 0.005 0.000 1.969 49 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 49 A C 1.931 179.498 177.584 -0.028 0.000 1.169 49 A CA 1.040 53.072 52.037 -0.008 0.000 0.635 49 A CB -0.240 18.754 19.000 -0.010 0.000 0.810 49 A HN 0.312 nan 8.150 nan 0.000 0.445 50 I N -1.788 118.769 120.570 -0.023 0.000 2.867 50 I HA 0.136 4.305 4.170 -0.001 0.000 0.265 50 I C 1.808 177.919 176.117 -0.012 0.000 1.162 50 I CA 1.397 62.684 61.300 -0.021 0.000 1.471 50 I CB -1.256 36.733 38.000 -0.017 0.000 1.123 50 I HN 0.514 nan 8.210 nan 0.000 0.440 51 G N 2.604 111.399 108.800 -0.008 0.000 2.130 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 51 G C 0.389 175.287 174.900 -0.004 0.000 0.999 51 G CA 0.399 45.496 45.100 -0.005 0.000 0.686 51 G HN 0.583 nan 8.290 nan 0.000 0.515 52 R N -1.788 118.709 120.500 -0.005 0.000 2.752 52 R HA 0.573 4.912 4.340 -0.001 0.000 0.271 52 R C -1.283 175.015 176.300 -0.005 0.000 1.026 52 R CA -0.996 55.102 56.100 -0.004 0.000 0.901 52 R CB 0.278 30.576 30.300 -0.003 0.000 1.243 52 R HN -0.013 nan 8.270 nan 0.000 0.463 53 N N 0.180 118.877 118.700 -0.004 0.000 2.402 53 N HA 0.202 4.942 4.740 -0.001 0.000 0.252 53 N C -0.194 175.313 175.510 -0.004 0.000 1.118 53 N CA -0.302 52.745 53.050 -0.005 0.000 0.945 53 N CB 0.731 39.215 38.487 -0.005 0.000 1.147 53 N HN 0.531 nan 8.380 nan 0.000 0.495 54 C N 1.333 120.630 119.300 -0.005 0.000 2.551 54 C HA 0.229 4.688 4.460 -0.001 0.000 0.277 54 C C 1.106 176.095 174.990 -0.002 0.000 1.349 54 C CA -0.337 58.680 59.018 -0.002 0.000 1.750 54 C CB -1.380 26.361 27.740 0.000 0.000 2.058 54 C HN 0.947 nan 8.230 nan 0.000 0.518 55 N N -0.048 118.648 118.700 -0.007 0.000 2.758 55 N HA -0.121 4.618 4.740 -0.001 0.000 0.248 55 N C 0.701 176.207 175.510 -0.007 0.000 1.076 55 N CA 1.382 54.427 53.050 -0.009 0.000 0.696 55 N CB -1.344 37.140 38.487 -0.004 0.000 0.979 55 N HN 0.930 nan 8.380 nan 0.000 0.550 56 G N -2.622 106.172 108.800 -0.010 0.000 2.168 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.263 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.263 56 G C -0.029 174.883 174.900 0.020 0.000 0.977 56 G CA 0.551 45.649 45.100 -0.003 0.000 0.659 56 G HN 1.000 nan 8.290 nan 0.000 0.533 57 V N 1.496 121.421 119.914 0.019 0.000 2.789 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 57 V C 0.400 176.508 176.094 0.024 0.000 1.073 57 V CA -0.393 61.923 62.300 0.028 0.000 0.921 57 V CB 2.021 33.858 31.823 0.023 0.000 1.009 57 V HN 0.732 nan 8.190 nan 0.000 0.426 58 I N 0.816 121.405 120.570 0.031 0.000 3.206 58 I HA 0.901 5.070 4.170 -0.001 0.000 0.313 58 I C 0.170 176.301 176.117 0.024 0.000 1.103 58 I CA -0.623 60.691 61.300 0.024 0.000 0.985 58 I CB 2.535 40.550 38.000 0.026 0.000 1.240 58 I HN 0.662 nan 8.210 nan 0.000 0.464 59 T N -1.202 113.363 114.554 0.018 0.000 2.912 59 T HA 0.337 4.686 4.350 -0.001 0.000 0.280 59 T C 0.734 175.447 174.700 0.020 0.000 0.989 59 T CA -0.542 61.567 62.100 0.016 0.000 0.995 59 T CB 1.871 70.746 68.868 0.011 0.000 1.077 59 T HN 0.873 nan 8.240 nan 0.000 0.531 60 K N 0.346 120.756 120.400 0.017 0.000 2.032 60 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 60 K C 1.636 178.252 176.600 0.027 0.000 1.048 60 K CA 2.129 58.428 56.287 0.020 0.000 0.927 60 K CB -0.482 32.026 32.500 0.013 0.000 0.712 60 K HN 0.714 nan 8.250 nan 0.000 0.441 61 D N 0.201 120.614 120.400 0.020 0.000 2.116 61 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 61 D C 1.675 177.992 176.300 0.028 0.000 0.998 61 D CA 1.565 55.578 54.000 0.021 0.000 0.836 61 D CB 0.104 40.910 40.800 0.011 0.000 0.951 61 D HN 0.333 nan 8.370 nan 0.000 0.449 62 E N -0.011 120.203 120.200 0.023 0.000 2.106 62 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 62 E C 2.121 178.740 176.600 0.032 0.000 0.984 62 E CA 0.842 57.253 56.400 0.018 0.000 0.806 62 E CB -0.074 29.631 29.700 0.010 0.000 0.750 62 E HN 0.260 nan 8.360 nan 0.000 0.458 63 A N 1.320 124.167 122.820 0.045 0.000 1.902 63 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 63 A C 1.916 179.575 177.584 0.125 0.000 1.181 63 A CA 1.542 53.619 52.037 0.067 0.000 0.623 63 A CB -0.384 18.648 19.000 0.053 0.000 0.818 63 A HN 0.147 nan 8.150 nan 0.000 0.443 64 E N -0.723 119.552 120.200 0.126 0.000 2.152 64 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 64 E C 2.045 178.759 176.600 0.188 0.000 0.983 64 E CA 1.186 57.706 56.400 0.200 0.000 0.818 64 E CB -0.045 29.731 29.700 0.127 0.000 0.758 64 E HN 0.682 nan 8.360 nan 0.000 0.467 65 K N 0.933 121.399 120.400 0.110 0.000 2.025 65 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 65 K C 2.018 178.682 176.600 0.106 0.000 1.049 65 K CA 0.821 57.156 56.287 0.081 0.000 0.933 65 K CB -0.006 32.516 32.500 0.037 0.000 0.714 65 K HN 0.073 nan 8.250 nan 0.000 0.438 66 L N 0.353 121.628 121.223 0.087 0.000 2.083 66 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 66 L C 2.401 179.435 176.870 0.274 0.000 1.083 66 L CA 1.348 56.221 54.840 0.054 0.000 0.752 66 L CB -0.431 41.560 42.059 -0.113 0.000 0.899 66 L HN 0.276 nan 8.230 nan 0.000 0.433 67 F N 0.990 121.039 119.950 0.165 0.000 2.102 67 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 67 F C 2.234 178.229 175.800 0.324 0.000 1.105 67 F CA 1.668 59.835 58.000 0.278 0.000 1.239 67 F CB -0.046 39.106 39.000 0.254 0.000 0.991 67 F HN 0.151 nan 8.300 nan 0.000 0.474 68 N N -0.134 118.727 118.700 0.268 0.000 2.104 68 N HA -0.245 4.494 4.740 -0.001 0.000 0.190 68 N C 1.654 177.258 175.510 0.157 0.000 1.024 68 N CA 1.566 54.724 53.050 0.180 0.000 0.853 68 N CB -0.186 38.346 38.487 0.075 0.000 1.008 68 N HN 0.457 nan 8.380 nan 0.000 0.424 69 Q N 0.422 120.312 119.800 0.149 0.000 2.084 69 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 69 Q C 1.090 177.176 176.000 0.143 0.000 0.978 69 Q CA 1.134 57.009 55.803 0.120 0.000 0.844 69 Q CB 0.050 28.847 28.738 0.098 0.000 0.898 69 Q HN 0.396 nan 8.270 nan 0.000 0.426 70 D N -0.064 120.474 120.400 0.230 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 70 D C 1.963 178.410 176.300 0.244 0.000 0.978 70 D CA 0.846 54.995 54.000 0.248 0.000 0.833 70 D CB -0.117 40.896 40.800 0.356 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 0.924 120.950 119.914 0.186 0.000 2.358 71 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 71 V C 2.107 178.197 176.094 -0.007 0.000 1.047 71 V CA 1.795 64.085 62.300 -0.016 0.000 1.035 71 V CB -0.441 31.069 31.823 -0.522 0.000 0.658 71 V HN 0.087 nan 8.190 nan 0.000 0.452 72 D N 0.257 120.677 120.400 0.034 0.000 2.104 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 72 D C 2.117 178.425 176.300 0.014 0.000 0.994 72 D CA 1.607 55.625 54.000 0.029 0.000 0.830 72 D CB -0.157 40.673 40.800 0.051 0.000 0.959 72 D HN 0.373 nan 8.370 nan 0.000 0.452 73 A N 0.295 123.134 122.820 0.031 0.000 1.933 73 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 73 A C 2.331 179.911 177.584 -0.005 0.000 1.175 73 A CA 2.049 54.093 52.037 0.012 0.000 0.628 73 A CB -1.002 18.011 19.000 0.020 0.000 0.814 73 A HN 0.332 nan 8.150 nan 0.000 0.444 74 A N -0.460 122.371 122.820 0.018 0.000 1.877 74 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 74 A C 2.238 179.796 177.584 -0.044 0.000 1.186 74 A CA 1.827 53.872 52.037 0.013 0.000 0.620 74 A CB -1.035 18.026 19.000 0.102 0.000 0.822 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 V N 0.097 119.973 119.914 -0.062 0.000 2.255 75 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 75 V C 2.656 178.651 176.094 -0.166 0.000 1.051 75 V CA 2.378 64.593 62.300 -0.142 0.000 1.018 75 V CB -0.851 30.909 31.823 -0.105 0.000 0.641 75 V HN 0.527 nan 8.190 nan 0.000 0.445 76 R N -0.024 120.420 120.500 -0.094 0.000 2.096 76 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 76 R C 2.438 178.690 176.300 -0.080 0.000 1.127 76 R CA 1.388 57.441 56.100 -0.078 0.000 0.968 76 R CB -0.758 29.517 30.300 -0.041 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.440 77 G N 1.021 109.778 108.800 -0.073 0.000 2.402 77 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 77 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 77 G C 1.437 176.288 174.900 -0.082 0.000 1.162 77 G CA 0.410 45.472 45.100 -0.063 0.000 0.777 77 G HN 0.151 nan 8.290 nan 0.000 0.539 78 I N 0.486 120.982 120.570 -0.124 0.000 2.226 78 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 78 I C 2.596 178.620 176.117 -0.155 0.000 1.100 78 I CA 0.743 61.954 61.300 -0.149 0.000 1.374 78 I CB -0.124 37.711 38.000 -0.275 0.000 1.057 78 I HN 0.119 nan 8.210 nan 0.000 0.413 79 L N -0.124 120.983 121.223 -0.194 0.000 2.201 79 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 79 L C 2.403 179.231 176.870 -0.070 0.000 1.105 79 L CA 1.128 55.884 54.840 -0.140 0.000 0.775 79 L CB -0.484 41.491 42.059 -0.141 0.000 0.913 79 L HN 0.171 nan 8.230 nan 0.000 0.440 80 R N -0.727 119.736 120.500 -0.062 0.000 2.280 80 R HA 0.065 4.404 4.340 -0.001 0.000 0.195 80 R C 0.659 176.942 176.300 -0.027 0.000 0.935 80 R CA -0.147 55.931 56.100 -0.037 0.000 1.033 80 R CB 0.076 30.356 30.300 -0.033 0.000 0.964 80 R HN 0.225 nan 8.270 nan 0.000 0.489 81 N N 0.614 119.295 118.700 -0.031 0.000 2.434 81 N HA 0.082 4.821 4.740 -0.001 0.000 0.272 81 N C 0.363 175.869 175.510 -0.006 0.000 1.040 81 N CA 0.084 53.123 53.050 -0.018 0.000 0.956 81 N CB 1.760 40.235 38.487 -0.021 0.000 1.108 81 N HN 0.029 nan 8.380 nan 0.000 0.481 82 A N 4.153 126.973 122.820 -0.001 0.000 2.067 82 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 82 A C 1.895 179.486 177.584 0.012 0.000 1.158 82 A CA 1.330 53.371 52.037 0.005 0.000 0.661 82 A CB 0.034 19.037 19.000 0.004 0.000 0.801 82 A HN 0.716 nan 8.150 nan 0.000 0.452 83 K N -0.738 119.669 120.400 0.012 0.000 2.211 83 K HA 0.283 4.603 4.320 -0.001 0.000 0.201 83 K C 1.619 178.235 176.600 0.027 0.000 1.052 83 K CA 0.511 56.809 56.287 0.018 0.000 0.973 83 K CB -0.070 32.441 32.500 0.018 0.000 0.766 83 K HN 0.446 nan 8.250 nan 0.000 0.466 84 L N 0.367 121.604 121.223 0.024 0.000 2.202 84 L HA 0.026 4.366 4.340 -0.001 0.000 0.205 84 L C 2.335 179.248 176.870 0.071 0.000 1.083 84 L CA 0.724 55.588 54.840 0.040 0.000 0.790 84 L CB -0.278 41.792 42.059 0.017 0.000 0.942 84 L HN 0.083 nan 8.230 nan 0.000 0.452 85 K N 0.760 121.187 120.400 0.045 0.000 2.044 85 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 85 K C -0.541 176.127 176.600 0.113 0.000 1.049 85 K CA 1.907 58.233 56.287 0.066 0.000 0.927 85 K CB -0.817 31.699 32.500 0.026 0.000 0.713 85 K HN 0.174 nan 8.250 nan 0.000 0.443 86 P HA -0.116 nan 4.420 nan 0.000 0.217 86 P C 1.472 178.824 177.300 0.086 0.000 1.150 86 P CA 1.002 64.144 63.100 0.071 0.000 0.832 86 P CB -0.011 31.715 31.700 0.043 0.000 0.787 87 V N -1.173 118.799 119.914 0.097 0.000 2.307 87 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 87 V C 2.443 178.624 176.094 0.144 0.000 1.045 87 V CA 1.696 64.058 62.300 0.103 0.000 1.024 87 V CB -1.577 30.299 31.823 0.090 0.000 0.651 87 V HN -0.007 nan 8.190 nan 0.000 0.449 88 Y N 1.529 121.861 120.300 0.053 0.000 2.114 88 Y HA -0.295 4.253 4.550 -0.003 0.000 0.282 88 Y C 2.449 178.379 175.900 0.050 0.000 1.165 88 Y CA 2.229 60.362 58.100 0.054 0.000 1.148 88 Y CB -0.281 38.201 38.460 0.036 0.000 0.972 88 Y HN 0.295 nan 8.280 nan 0.000 0.504 89 D N -0.852 119.669 120.400 0.202 0.000 2.218 89 D HA -0.160 4.479 4.640 -0.001 0.000 0.204 89 D C 2.349 178.670 176.300 0.036 0.000 0.976 89 D CA 1.560 55.627 54.000 0.110 0.000 0.853 89 D CB -0.434 40.436 40.800 0.116 0.000 0.939 89 D HN 0.489 nan 8.370 nan 0.000 0.481 90 S N -0.597 115.130 115.700 0.046 0.000 2.489 90 S HA 0.017 4.486 4.470 -0.001 0.000 0.228 90 S C 1.026 175.657 174.600 0.052 0.000 0.995 90 S CA -0.096 58.131 58.200 0.045 0.000 0.934 90 S CB -0.130 63.102 63.200 0.054 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 2.980 124.207 121.223 0.008 0.000 2.421 91 L HA 0.370 4.710 4.340 -0.001 0.000 0.263 91 L C 0.612 177.438 176.870 -0.073 0.000 1.122 91 L CA -0.935 53.910 54.840 0.008 0.000 0.804 91 L CB 0.514 42.556 42.059 -0.028 0.000 1.150 91 L HN 0.376 nan 8.230 nan 0.000 0.457 92 D N 1.111 121.474 120.400 -0.063 0.000 2.384 92 D HA 0.065 4.705 4.640 -0.001 0.000 0.244 92 D C 0.779 176.981 176.300 -0.164 0.000 1.251 92 D CA -0.093 53.846 54.000 -0.102 0.000 0.961 92 D CB 1.363 42.101 40.800 -0.104 0.000 1.116 92 D HN 0.576 nan 8.370 nan 0.000 0.484 93 A N 0.755 123.494 122.820 -0.135 0.000 1.908 93 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 93 A C 2.383 179.862 177.584 -0.174 0.000 1.181 93 A CA 1.573 53.535 52.037 -0.125 0.000 0.627 93 A CB -0.885 18.088 19.000 -0.044 0.000 0.818 93 A HN 0.447 nan 8.150 nan 0.000 0.445 94 V N -0.036 119.715 119.914 -0.271 0.000 2.307 94 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 94 V C 2.594 178.369 176.094 -0.530 0.000 1.045 94 V CA 2.171 64.155 62.300 -0.527 0.000 1.024 94 V CB -0.830 30.550 31.823 -0.737 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.240 120.014 120.500 -0.410 0.000 2.120 95 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 95 R C 2.512 178.667 176.300 -0.241 0.000 1.123 95 R CA 1.189 57.089 56.100 -0.333 0.000 0.975 95 R CB -0.359 29.824 30.300 -0.195 0.000 0.866 95 R HN 0.471 nan 8.270 nan 0.000 0.446 96 R N 0.057 120.412 120.500 -0.241 0.000 2.091 96 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 96 R C 2.398 178.644 176.300 -0.089 0.000 1.136 96 R CA 1.645 57.597 56.100 -0.246 0.000 0.959 96 R CB -0.481 29.536 30.300 -0.472 0.000 0.856 96 R HN 0.268 nan 8.270 nan 0.000 0.437 97 C N -0.098 119.114 119.300 -0.146 0.000 2.413 97 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 97 C C 2.899 177.782 174.990 -0.177 0.000 1.265 97 C CA 0.774 59.734 59.018 -0.096 0.000 1.752 97 C CB -0.967 26.760 27.740 -0.021 0.000 1.998 97 C HN 0.602 nan 8.230 nan 0.000 0.489 98 A N -0.181 122.402 122.820 -0.394 0.000 1.930 98 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 98 A C 2.018 179.385 177.584 -0.362 0.000 1.175 98 A CA 1.501 53.172 52.037 -0.610 0.000 0.627 98 A CB -0.541 17.566 19.000 -1.488 0.000 0.815 98 A HN 0.499 nan 8.150 nan 0.000 0.443 99 L N -0.156 121.015 121.223 -0.086 0.000 2.109 99 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 99 L C 2.158 179.090 176.870 0.104 0.000 1.086 99 L CA 1.401 56.362 54.840 0.201 0.000 0.760 99 L CB -0.350 41.899 42.059 0.318 0.000 0.910 99 L HN 0.425 nan 8.230 nan 0.000 0.437 100 I N -0.396 120.227 120.570 0.087 0.000 2.226 100 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 100 I C 2.364 178.518 176.117 0.061 0.000 1.100 100 I CA 1.285 62.626 61.300 0.068 0.000 1.374 100 I CB -0.604 37.422 38.000 0.044 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.447 120.158 118.700 0.018 0.000 2.043 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.193 101 N C 1.980 177.560 175.510 0.115 0.000 1.037 101 N CA 1.835 54.916 53.050 0.051 0.000 0.851 101 N CB -0.128 38.377 38.487 0.029 0.000 1.027 101 N HN 0.272 nan 8.380 nan 0.000 0.422 102 M N 0.071 119.688 119.600 0.028 0.000 2.080 102 M HA -0.158 4.321 4.480 -0.001 0.000 0.260 102 M C 2.255 178.506 176.300 -0.081 0.000 1.068 102 M CA 1.240 56.468 55.300 -0.119 0.000 1.109 102 M CB -0.287 32.123 32.600 -0.316 0.000 1.342 102 M HN -0.041 nan 8.290 nan 0.000 0.405 103 V N -0.190 119.715 119.914 -0.014 0.000 2.343 103 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 103 V C 2.108 178.238 176.094 0.060 0.000 1.051 103 V CA 1.862 64.162 62.300 -0.000 0.000 1.036 103 V CB -0.783 31.044 31.823 0.006 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.533 120.473 119.950 -0.016 0.000 2.134 104 F HA -0.220 4.306 4.527 -0.002 0.000 0.299 104 F C 2.562 178.385 175.800 0.039 0.000 1.097 104 F CA 2.331 60.344 58.000 0.022 0.000 1.264 104 F CB -0.132 38.899 39.000 0.051 0.000 1.001 104 F HN 0.112 nan 8.300 nan 0.000 0.479 105 Q N -0.071 119.901 119.800 0.286 0.000 2.096 105 Q HA -0.147 4.192 4.340 -0.001 0.000 0.197 105 Q C 1.930 177.976 176.000 0.077 0.000 0.964 105 Q CA 1.784 57.717 55.803 0.216 0.000 0.838 105 Q CB -0.018 28.881 28.738 0.267 0.000 0.906 105 Q HN 0.632 nan 8.270 nan 0.000 0.444 106 M N -2.723 116.881 119.600 0.008 0.000 2.306 106 M HA 0.390 4.869 4.480 -0.001 0.000 0.292 106 M C 0.287 176.567 176.300 -0.033 0.000 1.018 106 M CA 0.521 55.813 55.300 -0.012 0.000 1.007 106 M CB 1.515 34.085 32.600 -0.050 0.000 1.510 106 M HN 0.071 nan 8.290 nan 0.000 0.537 107 G N 1.966 110.734 108.800 -0.053 0.000 2.722 107 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.686 107 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.686 107 G C -0.118 174.755 174.900 -0.046 0.000 1.282 107 G CA 0.065 45.132 45.100 -0.054 0.000 0.817 107 G HN 0.556 nan 8.290 nan 0.000 0.605 108 E N -0.184 119.992 120.200 -0.041 0.000 2.065 108 E HA -0.203 4.147 4.350 -0.001 0.000 0.201 108 E C 2.669 179.259 176.600 -0.017 0.000 1.016 108 E CA 2.311 58.692 56.400 -0.032 0.000 0.818 108 E CB -0.147 29.535 29.700 -0.030 0.000 0.749 108 E HN 0.673 nan 8.360 nan 0.000 0.453 109 T N -0.365 114.184 114.554 -0.009 0.000 2.684 109 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 109 T C 1.720 176.442 174.700 0.035 0.000 1.036 109 T CA 1.222 63.328 62.100 0.010 0.000 1.148 109 T CB -0.689 68.182 68.868 0.005 0.000 0.863 109 T HN 0.403 nan 8.240 nan 0.000 0.436 110 G N 1.105 109.925 108.800 0.033 0.000 2.446 110 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 110 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 110 G C 1.712 176.685 174.900 0.122 0.000 1.168 110 G CA 1.012 46.162 45.100 0.084 0.000 0.771 110 G HN 0.446 nan 8.290 nan 0.000 0.551 111 V N 1.605 121.497 119.914 -0.036 0.000 2.358 111 V HA -0.088 4.032 4.120 -0.001 0.000 0.246 111 V C 3.314 179.427 176.094 0.033 0.000 1.047 111 V CA 1.825 64.029 62.300 -0.159 0.000 1.035 111 V CB -0.876 30.813 31.823 -0.223 0.000 0.658 111 V HN 0.470 nan 8.190 nan 0.000 0.452 112 A N 0.702 123.547 122.820 0.042 0.000 2.076 112 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 112 A C 2.307 179.953 177.584 0.102 0.000 1.160 112 A CA 1.734 53.806 52.037 0.058 0.000 0.653 112 A CB -0.985 18.033 19.000 0.029 0.000 0.801 112 A HN 0.561 nan 8.150 nan 0.000 0.455 113 G N -1.677 107.218 108.800 0.158 0.000 2.534 113 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.217 113 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.217 113 G C 0.651 175.636 174.900 0.142 0.000 1.128 113 G CA 0.093 45.274 45.100 0.136 0.000 0.784 113 G HN 0.490 nan 8.290 nan 0.000 0.542 114 F N 2.222 122.153 119.950 -0.032 0.000 2.783 114 F HA 0.146 4.672 4.527 -0.002 0.000 0.338 114 F C 2.057 177.836 175.800 -0.035 0.000 1.178 114 F CA -0.499 57.481 58.000 -0.033 0.000 1.343 114 F CB -0.205 38.760 39.000 -0.059 0.000 1.496 114 F HN -0.046 nan 8.300 nan 0.000 0.583 115 T N -0.260 114.343 114.554 0.081 0.000 2.592 115 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 115 T C 1.973 176.688 174.700 0.024 0.000 1.060 115 T CA 1.907 64.031 62.100 0.039 0.000 1.167 115 T CB -0.136 68.737 68.868 0.008 0.000 0.863 115 T HN 0.415 nan 8.240 nan 0.000 0.431 116 N N 0.930 119.635 118.700 0.008 0.000 2.142 116 N HA -0.028 4.711 4.740 -0.001 0.000 0.186 116 N C 2.231 177.743 175.510 0.003 0.000 1.023 116 N CA 1.128 54.176 53.050 -0.004 0.000 0.852 116 N CB -0.579 37.897 38.487 -0.019 0.000 0.998 116 N HN 0.299 nan 8.380 nan 0.000 0.424 117 S N 1.547 117.269 115.700 0.037 0.000 2.368 117 S HA 0.025 4.494 4.470 -0.001 0.000 0.225 117 S C 2.181 176.766 174.600 -0.025 0.000 1.030 117 S CA 0.589 58.806 58.200 0.028 0.000 0.999 117 S CB -0.280 62.987 63.200 0.113 0.000 0.844 117 S HN 0.241 nan 8.310 nan 0.000 0.459 118 L N 0.883 122.107 121.223 0.002 0.000 2.042 118 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 118 L C 2.814 179.667 176.870 -0.028 0.000 1.076 118 L CA 1.332 56.160 54.840 -0.020 0.000 0.749 118 L CB -0.469 41.599 42.059 0.014 0.000 0.893 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N -0.010 120.476 120.500 -0.024 0.000 2.073 119 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 119 R C 2.368 178.628 176.300 -0.067 0.000 1.134 119 R CA 1.574 57.652 56.100 -0.036 0.000 0.952 119 R CB -0.134 30.148 30.300 -0.030 0.000 0.850 119 R HN 0.303 nan 8.270 nan 0.000 0.433 120 M N 0.185 119.741 119.600 -0.073 0.000 2.175 120 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 120 M C 2.189 178.392 176.300 -0.162 0.000 1.063 120 M CA 1.476 56.709 55.300 -0.110 0.000 1.119 120 M CB -0.122 32.429 32.600 -0.080 0.000 1.377 120 M HN 0.168 nan 8.290 nan 0.000 0.415 121 L N -0.491 120.667 121.223 -0.108 0.000 2.056 121 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 121 L C 2.633 179.446 176.870 -0.095 0.000 1.078 121 L CA 1.299 56.106 54.840 -0.056 0.000 0.749 121 L CB -0.641 41.402 42.059 -0.026 0.000 0.901 121 L HN 0.390 nan 8.230 nan 0.000 0.433 122 Q N -0.126 119.633 119.800 -0.068 0.000 2.181 122 Q HA -0.256 4.083 4.340 -0.001 0.000 0.205 122 Q C 1.993 177.920 176.000 -0.123 0.000 0.980 122 Q CA 1.501 57.273 55.803 -0.052 0.000 0.862 122 Q CB 0.074 28.794 28.738 -0.030 0.000 0.905 122 Q HN 0.575 nan 8.270 nan 0.000 0.429 123 Q N -0.291 119.400 119.800 -0.183 0.000 2.444 123 Q HA -0.001 4.338 4.340 -0.001 0.000 0.206 123 Q C -0.350 175.422 176.000 -0.379 0.000 0.948 123 Q CA 0.203 55.875 55.803 -0.218 0.000 0.946 123 Q CB 0.420 29.050 28.738 -0.179 0.000 1.027 123 Q HN 0.171 nan 8.270 nan 0.000 0.513 124 K N 0.183 120.192 120.400 -0.652 0.000 3.192 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.278 124 K C -0.757 175.018 176.600 -1.376 0.000 1.164 124 K CA 0.487 55.930 56.287 -1.405 0.000 0.816 124 K CB -1.346 30.642 32.500 -0.853 0.000 1.256 124 K HN 0.241 nan 8.250 nan 0.000 0.497 125 R N 0.423 120.436 120.500 -0.811 0.000 3.171 125 R HA 0.099 4.438 4.340 -0.001 0.000 0.241 125 R C 0.729 176.871 176.300 -0.265 0.000 1.421 125 R CA -0.367 55.456 56.100 -0.460 0.000 1.444 125 R CB -0.181 29.969 30.300 -0.250 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.946 122.244 121.300 -0.004 0.000 2.317 126 W HA -0.225 4.435 4.660 0.000 0.000 0.318 126 W C 1.182 177.709 176.519 0.014 0.000 1.227 126 W CA 0.814 58.165 57.345 0.010 0.000 1.269 126 W CB -0.164 29.312 29.460 0.026 0.000 1.155 126 W HN 0.396 nan 8.180 nan 0.000 0.484 127 D N -0.008 120.517 120.400 0.208 0.000 2.144 127 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 127 D C 1.788 178.133 176.300 0.075 0.000 0.978 127 D CA 1.631 55.706 54.000 0.125 0.000 0.833 127 D CB -0.312 40.541 40.800 0.087 0.000 0.961 127 D HN 0.179 nan 8.370 nan 0.000 0.470 128 E N 0.442 120.664 120.200 0.036 0.000 2.072 128 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 128 E C 2.018 178.630 176.600 0.021 0.000 0.985 128 E CA 1.089 57.495 56.400 0.010 0.000 0.801 128 E CB -0.237 29.447 29.700 -0.026 0.000 0.750 128 E HN 0.244 nan 8.360 nan 0.000 0.452 129 A N 1.187 124.028 122.820 0.035 0.000 1.933 129 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 129 A C 2.379 180.005 177.584 0.070 0.000 1.175 129 A CA 1.720 53.777 52.037 0.033 0.000 0.628 129 A CB -0.852 18.162 19.000 0.023 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.560 122.327 122.820 0.112 0.000 1.908 130 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 130 A C 2.246 179.869 177.584 0.065 0.000 1.181 130 A CA 1.877 53.990 52.037 0.127 0.000 0.627 130 A CB -0.978 18.105 19.000 0.139 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.445 131 V N 1.063 120.996 119.914 0.033 0.000 2.343 131 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 131 V C 2.507 178.591 176.094 -0.017 0.000 1.051 131 V CA 2.160 64.453 62.300 -0.012 0.000 1.036 131 V CB -0.879 30.939 31.823 -0.008 0.000 0.654 131 V HN 0.750 nan 8.190 nan 0.000 0.451 132 N N 0.066 118.776 118.700 0.015 0.000 2.188 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 132 N C 1.877 177.436 175.510 0.082 0.000 1.018 132 N CA 1.291 54.356 53.050 0.025 0.000 0.858 132 N CB -0.044 38.458 38.487 0.025 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.775 122.090 121.223 0.154 0.000 2.131 133 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 133 L C 2.436 179.502 176.870 0.327 0.000 1.092 133 L CA 0.987 56.037 54.840 0.351 0.000 0.759 133 L CB -0.300 42.014 42.059 0.426 0.000 0.903 133 L HN 0.163 nan 8.230 nan 0.000 0.435 134 A N -0.470 122.356 122.820 0.010 0.000 2.119 134 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 134 A C 1.271 178.698 177.584 -0.263 0.000 1.153 134 A CA 0.715 52.484 52.037 -0.447 0.000 0.692 134 A CB -0.245 18.244 19.000 -0.851 0.000 0.799 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.744 122.112 120.400 -0.053 0.000 2.518 135 K HA 0.258 4.577 4.320 -0.001 0.000 0.244 135 K C -0.652 175.977 176.600 0.047 0.000 1.232 135 K CA 0.160 56.440 56.287 -0.011 0.000 1.189 135 K CB -0.048 32.436 32.500 -0.027 0.000 1.737 135 K HN 0.484 nan 8.250 nan 0.000 0.333 136 S N -1.160 114.630 115.700 0.151 0.000 2.570 136 S HA 0.297 4.766 4.470 -0.001 0.000 0.270 136 S C 0.563 175.317 174.600 0.257 0.000 1.149 136 S CA -1.171 57.142 58.200 0.188 0.000 0.837 136 S CB 2.077 65.517 63.200 0.401 0.000 1.124 136 S HN 0.455 nan 8.310 nan 0.000 0.465 137 R N -0.185 120.444 120.500 0.215 0.000 2.091 137 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 137 R C 1.880 178.357 176.300 0.295 0.000 1.136 137 R CA 2.093 58.318 56.100 0.208 0.000 0.959 137 R CB -0.501 29.900 30.300 0.168 0.000 0.856 137 R HN 0.804 nan 8.270 nan 0.000 0.437 138 W N 0.714 122.144 121.300 0.217 0.000 2.302 138 W HA -0.336 4.324 4.660 0.000 0.000 0.320 138 W C 1.891 178.531 176.519 0.203 0.000 1.241 138 W CA 2.131 59.616 57.345 0.234 0.000 1.264 138 W CB -0.991 28.680 29.460 0.351 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.443 121.746 120.300 0.006 0.000 2.163 139 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 139 Y C 2.243 178.057 175.900 -0.144 0.000 1.136 139 Y CA 2.743 60.686 58.100 -0.263 0.000 1.147 139 Y CB -1.028 37.389 38.460 -0.071 0.000 0.987 139 Y HN 0.025 nan 8.280 nan 0.000 0.509 140 N N -0.612 118.138 118.700 0.084 0.000 2.223 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.185 140 N C 1.652 177.113 175.510 -0.081 0.000 1.016 140 N CA 1.295 54.344 53.050 -0.001 0.000 0.863 140 N CB -0.077 38.467 38.487 0.095 0.000 0.983 140 N HN 0.324 nan 8.380 nan 0.000 0.429 141 Q N -0.506 119.265 119.800 -0.047 0.000 2.123 141 Q HA 0.060 4.400 4.340 -0.001 0.000 0.196 141 Q C 0.525 176.464 176.000 -0.101 0.000 0.958 141 Q CA 1.103 56.882 55.803 -0.040 0.000 0.841 141 Q CB -0.043 28.717 28.738 0.037 0.000 0.915 141 Q HN 0.445 nan 8.270 nan 0.000 0.455 142 T N -2.176 112.264 114.554 -0.190 0.000 3.504 142 T HA 0.295 4.645 4.350 -0.001 0.000 0.286 142 T C -2.301 172.159 174.700 -0.400 0.000 1.530 142 T CA -1.508 60.461 62.100 -0.217 0.000 1.652 142 T CB 1.238 70.041 68.868 -0.109 0.000 0.895 142 T HN -0.081 nan 8.240 nan 0.000 0.674 143 P HA -0.122 nan 4.420 nan 0.000 0.216 143 P C 1.151 178.170 177.300 -0.469 0.000 1.150 143 P CA 1.177 63.853 63.100 -0.707 0.000 0.837 143 P CB 0.087 31.392 31.700 -0.659 0.000 0.786 144 N N -0.432 118.097 118.700 -0.285 0.000 2.106 144 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 144 N C 2.139 177.545 175.510 -0.173 0.000 1.029 144 N CA 0.667 53.601 53.050 -0.193 0.000 0.848 144 N CB -0.339 38.067 38.487 -0.135 0.000 1.007 144 N HN 0.092 nan 8.380 nan 0.000 0.423 145 R N 1.225 121.632 120.500 -0.155 0.000 2.066 145 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 145 R C 2.195 178.432 176.300 -0.105 0.000 1.131 145 R CA 1.366 57.424 56.100 -0.070 0.000 0.955 145 R CB -0.252 30.061 30.300 0.021 0.000 0.851 145 R HN 0.153 nan 8.270 nan 0.000 0.432 146 A N 1.345 123.933 122.820 -0.386 0.000 1.908 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 146 A C 2.070 179.536 177.584 -0.197 0.000 1.181 146 A CA 1.808 53.426 52.037 -0.699 0.000 0.627 146 A CB -0.439 17.722 19.000 -1.397 0.000 0.818 146 A HN 0.392 nan 8.150 nan 0.000 0.445 147 K N -0.793 119.528 120.400 -0.131 0.000 2.063 147 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 147 K C 2.372 178.978 176.600 0.011 0.000 1.048 147 K CA 1.464 57.763 56.287 0.020 0.000 0.928 147 K CB -0.176 32.312 32.500 -0.020 0.000 0.713 147 K HN 0.406 nan 8.250 nan 0.000 0.442 148 R N 0.241 120.706 120.500 -0.058 0.000 2.073 148 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 148 R C 2.278 178.620 176.300 0.070 0.000 1.134 148 R CA 1.449 57.476 56.100 -0.122 0.000 0.952 148 R CB -0.445 29.633 30.300 -0.371 0.000 0.850 148 R HN 0.034 nan 8.270 nan 0.000 0.433 149 V N 1.370 121.397 119.914 0.189 0.000 2.343 149 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 149 V C 2.285 178.522 176.094 0.238 0.000 1.051 149 V CA 1.675 64.124 62.300 0.249 0.000 1.036 149 V CB -0.400 31.694 31.823 0.452 0.000 0.654 149 V HN 0.273 nan 8.190 nan 0.000 0.451 150 I N 0.058 120.837 120.570 0.347 0.000 2.163 150 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 150 I C 2.563 178.824 176.117 0.240 0.000 1.085 150 I CA 1.977 63.505 61.300 0.380 0.000 1.347 150 I CB -0.626 37.562 38.000 0.313 0.000 1.044 150 I HN 0.302 nan 8.210 nan 0.000 0.408 151 T N -0.064 114.570 114.554 0.134 0.000 2.788 151 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 151 T C 1.867 176.579 174.700 0.020 0.000 1.044 151 T CA 1.949 64.090 62.100 0.068 0.000 1.139 151 T CB -0.314 68.572 68.868 0.030 0.000 0.867 151 T HN 0.402 nan 8.240 nan 0.000 0.454 152 T N 1.386 115.936 114.554 -0.006 0.000 2.746 152 T HA -0.013 4.337 4.350 -0.001 0.000 0.267 152 T C 1.589 176.158 174.700 -0.218 0.000 1.039 152 T CA 1.092 63.096 62.100 -0.160 0.000 1.142 152 T CB -0.515 68.230 68.868 -0.204 0.000 0.866 152 T HN 0.406 nan 8.240 nan 0.000 0.444 153 F N 0.796 120.687 119.950 -0.099 0.000 2.206 153 F HA 0.062 4.588 4.527 -0.000 0.000 0.298 153 F C 2.823 178.495 175.800 -0.212 0.000 1.090 153 F CA 0.579 58.489 58.000 -0.149 0.000 1.323 153 F CB -0.062 38.957 39.000 0.033 0.000 1.028 153 F HN -0.059 nan 8.300 nan 0.000 0.492 154 R N 0.140 120.715 120.500 0.126 0.000 2.066 154 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 154 R C 2.246 178.485 176.300 -0.102 0.000 1.131 154 R CA 2.064 58.212 56.100 0.080 0.000 0.955 154 R CB -0.455 29.913 30.300 0.113 0.000 0.851 154 R HN 0.347 nan 8.270 nan 0.000 0.432 155 T N -4.462 110.004 114.554 -0.147 0.000 3.040 155 T HA 0.161 4.510 4.350 -0.001 0.000 0.252 155 T C 1.288 175.813 174.700 -0.292 0.000 1.064 155 T CA 0.666 62.661 62.100 -0.176 0.000 1.110 155 T CB 0.628 69.440 68.868 -0.094 0.000 0.921 155 T HN 0.395 nan 8.240 nan 0.000 0.480 156 G N 1.717 110.287 108.800 -0.383 0.000 2.153 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G C 0.252 174.924 174.900 -0.380 0.000 0.994 156 G CA 0.874 45.711 45.100 -0.439 0.000 0.698 156 G HN 1.265 nan 8.290 nan 0.000 0.521 157 T N -4.632 109.727 114.554 -0.325 0.000 2.888 157 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 157 T C 0.308 174.845 174.700 -0.272 0.000 1.063 157 T CA -0.507 61.435 62.100 -0.263 0.000 1.010 157 T CB 1.384 70.202 68.868 -0.084 0.000 1.214 157 T HN 0.312 nan 8.240 nan 0.000 0.533 158 W N 0.289 121.593 121.300 0.007 0.000 3.223 158 W HA 0.270 4.930 4.660 -0.000 0.000 0.389 158 W C 0.836 177.414 176.519 0.098 0.000 1.118 158 W CA -0.594 56.791 57.345 0.066 0.000 1.902 158 W CB 0.160 29.640 29.460 0.034 0.000 1.094 158 W HN 0.728 nan 8.180 nan 0.000 0.666 159 D N 0.878 121.410 120.400 0.220 0.000 2.158 159 D HA -0.225 4.415 4.640 -0.001 0.000 0.197 159 D C 2.235 178.603 176.300 0.114 0.000 0.995 159 D CA 1.750 55.836 54.000 0.143 0.000 0.846 159 D CB -0.552 40.288 40.800 0.067 0.000 0.941 159 D HN 0.199 nan 8.370 nan 0.000 0.456 160 A N -0.502 122.373 122.820 0.092 0.000 2.070 160 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 160 A C 1.379 178.821 177.584 -0.237 0.000 1.159 160 A CA 0.989 52.971 52.037 -0.092 0.000 0.656 160 A CB -0.583 18.312 19.000 -0.176 0.000 0.800 160 A HN 0.308 nan 8.150 nan 0.000 0.453 161 Y N -1.268 119.102 120.300 0.116 0.000 2.467 161 Y HA 0.216 4.765 4.550 -0.001 0.000 0.250 161 Y C 1.643 177.570 175.900 0.044 0.000 1.155 161 Y CA 0.242 58.394 58.100 0.086 0.000 1.249 161 Y CB 0.435 38.970 38.460 0.125 0.000 1.146 161 Y HN 0.150 nan 8.280 nan 0.000 0.524 162 K N -0.039 120.459 120.400 0.163 0.000 2.417 162 K HA 0.037 4.356 4.320 -0.001 0.000 0.196 162 K C 0.789 177.418 176.600 0.050 0.000 1.023 162 K CA 0.111 56.456 56.287 0.096 0.000 1.122 162 K CB 0.157 32.717 32.500 0.101 0.000 0.850 162 K HN 0.188 nan 8.250 nan 0.000 0.521 163 N N 0.165 118.887 118.700 0.037 0.000 2.258 163 N HA 0.006 4.745 4.740 -0.001 0.000 0.183 163 N C 0.307 175.821 175.510 0.007 0.000 1.029 163 N CA 0.546 53.602 53.050 0.010 0.000 0.857 163 N CB 0.104 38.582 38.487 -0.015 0.000 1.008 163 N HN -0.056 nan 8.380 nan 0.000 0.433 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.017 0.000 0.813 164 L CB 0.000 42.075 42.059 0.027 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502