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 1qtc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEFA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.759 176.300 -0.902 0.000 1.140 1 M CA 0.000 54.834 55.300 -0.777 0.000 0.988 1 M CB 0.000 31.928 32.600 -1.121 0.000 1.302 2 N N 2.755 121.054 118.700 -0.668 0.000 3.243 2 N HA 0.519 5.260 4.740 0.001 0.000 0.280 2 N C 0.047 175.394 175.510 -0.272 0.000 1.545 2 N CA -0.705 52.106 53.050 -0.399 0.000 0.854 2 N CB 0.360 38.794 38.487 -0.089 0.000 1.612 2 N HN 0.601 nan 8.380 nan 0.000 0.577 3 I N -0.321 120.191 120.570 -0.096 0.000 2.194 3 I HA -0.142 4.029 4.170 0.001 0.000 0.246 3 I C 1.190 177.188 176.117 -0.199 0.000 1.093 3 I CA 1.587 62.791 61.300 -0.160 0.000 1.355 3 I CB -0.363 37.501 38.000 -0.227 0.000 1.046 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 0.831 120.732 119.950 -0.082 0.000 2.046 4 F HA -0.231 4.297 4.527 0.001 0.000 0.297 4 F C 2.565 178.414 175.800 0.081 0.000 1.123 4 F CA 2.053 60.062 58.000 0.015 0.000 1.199 4 F CB -0.847 38.137 39.000 -0.026 0.000 0.972 4 F HN 0.047 nan 8.300 nan 0.000 0.474 5 E N 0.006 120.277 120.200 0.118 0.000 2.097 5 E HA -0.303 4.048 4.350 0.001 0.000 0.196 5 E C 2.171 178.725 176.600 -0.077 0.000 1.000 5 E CA 1.725 58.117 56.400 -0.013 0.000 0.804 5 E CB -0.271 29.340 29.700 -0.148 0.000 0.740 5 E HN 0.398 nan 8.360 nan 0.000 0.454 6 M N 0.172 119.657 119.600 -0.192 0.000 2.065 6 M HA -0.211 4.269 4.480 0.001 0.000 0.259 6 M C 1.947 178.168 176.300 -0.132 0.000 1.069 6 M CA 1.647 56.762 55.300 -0.308 0.000 1.110 6 M CB -0.021 32.370 32.600 -0.349 0.000 1.328 6 M HN 0.128 nan 8.290 nan 0.000 0.405 7 L N -0.302 120.872 121.223 -0.080 0.000 2.217 7 L HA -0.129 4.212 4.340 0.001 0.000 0.211 7 L C 2.594 179.420 176.870 -0.072 0.000 1.107 7 L CA 0.870 55.658 54.840 -0.086 0.000 0.783 7 L CB -0.525 41.416 42.059 -0.197 0.000 0.919 7 L HN 0.369 nan 8.230 nan 0.000 0.442 8 R N 0.894 121.378 120.500 -0.026 0.000 2.081 8 R HA -0.147 4.194 4.340 0.001 0.000 0.235 8 R C 2.088 178.352 176.300 -0.059 0.000 1.131 8 R CA 1.609 57.628 56.100 -0.134 0.000 0.960 8 R CB -0.403 29.860 30.300 -0.061 0.000 0.856 8 R HN 0.240 nan 8.270 nan 0.000 0.436 9 I N 0.692 121.267 120.570 0.008 0.000 2.163 9 I HA -0.253 3.917 4.170 0.001 0.000 0.240 9 I C 1.528 177.694 176.117 0.082 0.000 1.081 9 I CA 1.571 62.906 61.300 0.059 0.000 1.353 9 I CB -0.347 37.739 38.000 0.144 0.000 1.054 9 I HN 0.248 nan 8.210 nan 0.000 0.407 10 D N 0.426 120.899 120.400 0.122 0.000 2.218 10 D HA -0.153 4.487 4.640 0.001 0.000 0.204 10 D C 1.981 178.330 176.300 0.082 0.000 0.976 10 D CA 1.129 55.211 54.000 0.137 0.000 0.853 10 D CB -0.015 40.892 40.800 0.178 0.000 0.939 10 D HN 0.368 nan 8.370 nan 0.000 0.481 11 E N -0.406 119.815 120.200 0.036 0.000 2.447 11 E HA 0.235 4.586 4.350 0.001 0.000 0.204 11 E C 1.266 177.880 176.600 0.024 0.000 0.977 11 E CA 0.373 56.808 56.400 0.057 0.000 0.950 11 E CB 0.896 30.628 29.700 0.054 0.000 0.975 11 E HN 0.165 nan 8.360 nan 0.000 0.496 12 G N 1.923 110.706 108.800 -0.029 0.000 2.877 12 G HA2 -0.249 3.712 3.960 0.001 0.000 0.279 12 G HA3 -0.249 3.712 3.960 0.001 0.000 0.279 12 G C -0.714 174.149 174.900 -0.063 0.000 1.431 12 G CA -0.016 45.052 45.100 -0.053 0.000 0.883 12 G HN 0.207 nan 8.290 nan 0.000 0.547 13 L N -0.064 121.119 121.223 -0.066 0.000 2.406 13 L HA 0.870 5.211 4.340 0.001 0.000 0.272 13 L C -0.226 176.623 176.870 -0.035 0.000 0.980 13 L CA -0.844 53.971 54.840 -0.042 0.000 0.831 13 L CB 1.636 43.662 42.059 -0.055 0.000 1.253 13 L HN 0.720 nan 8.230 nan 0.000 0.406 14 R N 5.639 126.157 120.500 0.029 0.000 2.534 14 R HA 0.473 4.814 4.340 0.001 0.000 0.301 14 R C 0.047 176.427 176.300 0.134 0.000 0.961 14 R CA -0.619 55.514 56.100 0.056 0.000 0.871 14 R CB 1.907 32.246 30.300 0.064 0.000 1.170 14 R HN 0.821 nan 8.270 nan 0.000 0.446 15 L N 0.502 121.780 121.223 0.092 0.000 2.592 15 L HA 0.243 4.583 4.340 0.001 0.000 0.227 15 L C 0.802 177.735 176.870 0.104 0.000 1.127 15 L CA 0.512 55.404 54.840 0.088 0.000 0.884 15 L CB 0.050 42.140 42.059 0.052 0.000 1.065 15 L HN 0.231 nan 8.230 nan 0.000 0.457 16 K N 0.921 121.407 120.400 0.144 0.000 2.318 16 K HA 0.359 4.679 4.320 0.001 0.000 0.249 16 K C -0.581 176.164 176.600 0.242 0.000 0.942 16 K CA -0.985 55.393 56.287 0.151 0.000 0.808 16 K CB 2.656 35.227 32.500 0.118 0.000 1.189 16 K HN -0.246 nan 8.250 nan 0.000 0.428 17 I N 3.669 124.344 120.570 0.175 0.000 2.932 17 I HA -0.045 4.126 4.170 0.001 0.000 0.295 17 I C 0.282 176.585 176.117 0.309 0.000 1.227 17 I CA 0.471 61.881 61.300 0.184 0.000 1.429 17 I CB -1.098 36.974 38.000 0.120 0.000 1.339 17 I HN 0.491 nan 8.210 nan 0.000 0.589 18 Y N 2.425 122.834 120.300 0.183 0.000 2.656 18 Y HA 0.649 5.200 4.550 0.001 0.000 0.334 18 Y C -0.908 175.077 175.900 0.142 0.000 1.179 18 Y CA -1.396 56.791 58.100 0.145 0.000 1.050 18 Y CB 1.210 39.722 38.460 0.087 0.000 1.308 18 Y HN 0.418 nan 8.280 nan 0.000 0.456 19 K N 1.960 122.505 120.400 0.242 0.000 2.159 19 K HA 0.273 4.593 4.320 0.001 0.000 0.266 19 K C -0.849 175.847 176.600 0.160 0.000 0.975 19 K CA -0.642 55.659 56.287 0.024 0.000 0.865 19 K CB 1.146 33.596 32.500 -0.083 0.000 1.087 19 K HN 0.899 nan 8.250 nan 0.000 0.446 20 D N 0.141 120.562 120.400 0.035 0.000 2.376 20 D HA -0.055 4.585 4.640 0.001 0.000 0.281 20 D C 1.105 177.390 176.300 -0.024 0.000 1.215 20 D CA -0.142 53.906 54.000 0.079 0.000 1.062 20 D CB -0.237 40.593 40.800 0.050 0.000 1.124 20 D HN 0.393 nan 8.370 nan 0.000 0.550 21 T N -2.298 112.225 114.554 -0.051 0.000 2.942 21 T HA -0.059 4.292 4.350 0.001 0.000 0.265 21 T C 1.165 175.764 174.700 -0.168 0.000 1.062 21 T CA 0.720 62.772 62.100 -0.081 0.000 1.139 21 T CB -0.323 68.516 68.868 -0.048 0.000 0.883 21 T HN 0.321 nan 8.240 nan 0.000 0.468 22 E N 0.479 120.494 120.200 -0.309 0.000 2.435 22 E HA 0.168 4.519 4.350 0.001 0.000 0.195 22 E C 1.464 177.654 176.600 -0.684 0.000 1.029 22 E CA 0.614 56.676 56.400 -0.563 0.000 0.865 22 E CB 0.001 29.167 29.700 -0.891 0.000 0.833 22 E HN 0.672 nan 8.360 nan 0.000 0.510 23 G N 1.370 109.896 108.800 -0.457 0.000 2.171 23 G HA2 -0.270 3.690 3.960 0.001 0.000 0.238 23 G HA3 -0.270 3.690 3.960 0.001 0.000 0.238 23 G C -0.248 174.533 174.900 -0.198 0.000 1.039 23 G CA -0.057 44.874 45.100 -0.281 0.000 0.759 23 G HN 0.295 nan 8.290 nan 0.000 0.501 24 Y N -1.067 119.109 120.300 -0.206 0.000 2.420 24 Y HA 0.536 5.086 4.550 0.001 0.000 0.334 24 Y C 0.896 176.631 175.900 -0.275 0.000 1.094 24 Y CA -1.641 56.312 58.100 -0.245 0.000 1.126 24 Y CB 1.131 39.526 38.460 -0.108 0.000 1.217 24 Y HN 0.166 nan 8.280 nan 0.000 0.462 25 Y N 1.738 122.102 120.300 0.106 0.000 2.650 25 Y HA 0.092 4.642 4.550 0.001 0.000 0.331 25 Y C 0.513 176.344 175.900 -0.115 0.000 1.165 25 Y CA 0.513 58.600 58.100 -0.021 0.000 1.473 25 Y CB 0.293 38.747 38.460 -0.010 0.000 1.224 25 Y HN 0.502 nan 8.280 nan 0.000 0.533 26 T N 4.634 119.093 114.554 -0.157 0.000 2.841 26 T HA 0.674 5.024 4.350 0.001 0.000 0.296 26 T C -1.223 173.176 174.700 -0.501 0.000 1.166 26 T CA -0.740 61.129 62.100 -0.385 0.000 1.007 26 T CB 1.928 70.346 68.868 -0.751 0.000 1.253 26 T HN 0.493 nan 8.240 nan 0.000 0.511 27 I N -0.230 120.216 120.570 -0.207 0.000 2.984 27 I HA 0.487 4.657 4.170 0.001 0.000 0.303 27 I C 0.668 176.931 176.117 0.245 0.000 1.381 27 I CA 0.223 61.569 61.300 0.076 0.000 0.988 27 I CB 1.711 39.776 38.000 0.107 0.000 1.307 27 I HN 0.909 nan 8.210 nan 0.000 0.460 28 G N 5.430 114.397 108.800 0.278 0.000 2.565 28 G HA2 -0.289 3.672 3.960 0.001 0.000 0.295 28 G HA3 -0.289 3.672 3.960 0.001 0.000 0.295 28 G C 0.034 175.050 174.900 0.194 0.000 1.165 28 G CA 0.412 45.632 45.100 0.200 0.000 0.977 28 G HN 0.634 nan 8.290 nan 0.000 0.546 29 I N 2.876 123.518 120.570 0.120 0.000 2.373 29 I HA 0.451 4.621 4.170 0.001 0.000 0.287 29 I C 1.437 177.711 176.117 0.261 0.000 1.124 29 I CA 0.618 61.913 61.300 -0.008 0.000 1.273 29 I CB -0.045 37.620 38.000 -0.559 0.000 1.578 29 I HN 1.683 nan 8.210 nan 0.000 0.572 30 G N 2.611 111.614 108.800 0.338 0.000 2.273 30 G HA2 -0.339 3.622 3.960 0.001 0.000 0.280 30 G HA3 -0.339 3.622 3.960 0.001 0.000 0.280 30 G C 0.099 175.181 174.900 0.304 0.000 1.047 30 G CA 0.078 45.414 45.100 0.394 0.000 0.869 30 G HN 0.781 nan 8.290 nan 0.000 0.502 31 H N -0.395 118.784 119.070 0.181 0.000 2.872 31 H HA 0.512 5.069 4.556 0.001 0.000 0.273 31 H C 0.745 176.083 175.328 0.017 0.000 1.205 31 H CA -0.943 55.161 56.048 0.094 0.000 1.342 31 H CB 0.326 30.160 29.762 0.120 0.000 1.469 31 H HN 0.364 nan 8.280 nan 0.000 0.487 32 L N 5.945 126.909 121.223 -0.433 0.000 2.584 32 L HA -0.023 4.317 4.340 0.001 0.000 0.272 32 L C -0.015 176.697 176.870 -0.264 0.000 1.195 32 L CA 0.529 55.202 54.840 -0.279 0.000 0.920 32 L CB 0.038 41.988 42.059 -0.181 0.000 1.173 32 L HN 0.828 nan 8.230 nan 0.000 0.489 33 L N 3.020 124.202 121.223 -0.069 0.000 2.051 33 L HA 0.150 4.491 4.340 0.001 0.000 0.202 33 L C 0.928 177.786 176.870 -0.021 0.000 1.097 33 L CA 1.137 55.984 54.840 0.011 0.000 0.762 33 L CB -0.264 41.836 42.059 0.068 0.000 0.913 33 L HN 0.760 nan 8.230 nan 0.000 0.447 34 T N -1.972 112.577 114.554 -0.009 0.000 2.889 34 T HA 0.229 4.579 4.350 0.001 0.000 0.315 34 T C -0.129 174.481 174.700 -0.150 0.000 1.291 34 T CA -0.672 61.395 62.100 -0.056 0.000 1.028 34 T CB 1.748 70.613 68.868 -0.005 0.000 1.235 34 T HN 0.057 nan 8.240 nan 0.000 0.491 35 K N 1.206 121.430 120.400 -0.292 0.000 2.426 35 K HA 0.149 4.470 4.320 0.001 0.000 0.193 35 K C 1.046 177.495 176.600 -0.250 0.000 1.028 35 K CA 0.051 55.980 56.287 -0.597 0.000 1.047 35 K CB 0.208 32.255 32.500 -0.756 0.000 0.821 35 K HN 0.605 nan 8.250 nan 0.000 0.513 36 S N 1.762 117.420 115.700 -0.070 0.000 2.592 36 S HA 0.172 4.643 4.470 0.001 0.000 0.271 36 S C -2.121 172.589 174.600 0.183 0.000 1.326 36 S CA -1.178 57.041 58.200 0.031 0.000 1.024 36 S CB 0.826 64.038 63.200 0.021 0.000 0.921 36 S HN -0.080 nan 8.310 nan 0.000 0.527 37 P HA 0.249 nan 4.420 nan 0.000 0.243 37 P C -0.526 176.945 177.300 0.285 0.000 1.672 37 P CA -0.152 63.115 63.100 0.278 0.000 1.000 37 P CB -0.077 31.709 31.700 0.144 0.000 1.562 38 S N 0.583 116.402 115.700 0.197 0.000 2.601 38 S HA 0.258 4.728 4.470 0.001 0.000 0.312 38 S C 0.922 175.402 174.600 -0.201 0.000 1.107 38 S CA -0.674 57.542 58.200 0.028 0.000 1.129 38 S CB 0.167 63.364 63.200 -0.005 0.000 0.982 38 S HN 0.034 nan 8.310 nan 0.000 0.469 39 L N 5.440 126.463 121.223 -0.334 0.000 2.197 39 L HA -0.164 4.176 4.340 0.001 0.000 0.215 39 L C 1.943 178.613 176.870 -0.333 0.000 1.095 39 L CA 1.739 56.211 54.840 -0.614 0.000 0.764 39 L CB -0.236 41.623 42.059 -0.334 0.000 0.897 39 L HN 0.639 nan 8.230 nan 0.000 0.436 40 N N 0.202 118.795 118.700 -0.178 0.000 2.062 40 N HA -0.178 4.562 4.740 0.001 0.000 0.191 40 N C 1.906 177.347 175.510 -0.115 0.000 1.042 40 N CA 1.621 54.601 53.050 -0.116 0.000 0.845 40 N CB -0.549 37.899 38.487 -0.065 0.000 1.024 40 N HN 0.500 nan 8.380 nan 0.000 0.424 41 A N 1.329 124.090 122.820 -0.099 0.000 1.927 41 A HA -0.164 4.156 4.320 0.001 0.000 0.220 41 A C 2.377 179.907 177.584 -0.091 0.000 1.185 41 A CA 2.407 54.401 52.037 -0.072 0.000 0.639 41 A CB -0.874 18.100 19.000 -0.044 0.000 0.820 41 A HN 0.396 nan 8.150 nan 0.000 0.451 42 A N -0.838 121.878 122.820 -0.173 0.000 1.929 42 A HA -0.089 4.231 4.320 0.001 0.000 0.216 42 A C 2.088 179.599 177.584 -0.122 0.000 1.176 42 A CA 1.775 53.710 52.037 -0.170 0.000 0.628 42 A CB -0.353 18.411 19.000 -0.393 0.000 0.816 42 A HN 0.545 nan 8.150 nan 0.000 0.444 43 K N -0.057 120.259 120.400 -0.140 0.000 2.057 43 K HA -0.128 4.193 4.320 0.001 0.000 0.207 43 K C 2.500 179.072 176.600 -0.048 0.000 1.049 43 K CA 1.492 57.729 56.287 -0.082 0.000 0.931 43 K CB -0.213 32.239 32.500 -0.079 0.000 0.714 43 K HN 0.523 nan 8.250 nan 0.000 0.440 44 S N 1.100 116.772 115.700 -0.047 0.000 2.353 44 S HA -0.203 4.268 4.470 0.001 0.000 0.222 44 S C 1.881 176.472 174.600 -0.016 0.000 1.035 44 S CA 1.307 59.491 58.200 -0.028 0.000 1.025 44 S CB -0.213 62.971 63.200 -0.026 0.000 0.902 44 S HN 0.187 nan 8.310 nan 0.000 0.440 45 E N 0.778 120.970 120.200 -0.013 0.000 2.118 45 E HA -0.120 4.231 4.350 0.001 0.000 0.195 45 E C 2.094 178.705 176.600 0.018 0.000 0.992 45 E CA 1.113 57.517 56.400 0.007 0.000 0.804 45 E CB -0.622 29.085 29.700 0.011 0.000 0.741 45 E HN 0.546 nan 8.360 nan 0.000 0.458 46 L N 1.821 123.050 121.223 0.009 0.000 2.046 46 L HA -0.174 4.167 4.340 0.001 0.000 0.208 46 L C 1.491 178.362 176.870 0.002 0.000 1.077 46 L CA 1.942 56.791 54.840 0.016 0.000 0.747 46 L CB -0.531 41.533 42.059 0.009 0.000 0.896 46 L HN -0.106 nan 8.230 nan 0.000 0.432 47 D N -0.170 120.228 120.400 -0.004 0.000 2.104 47 D HA -0.247 4.394 4.640 0.001 0.000 0.194 47 D C 2.148 178.445 176.300 -0.004 0.000 0.994 47 D CA 1.651 55.648 54.000 -0.006 0.000 0.830 47 D CB -0.169 40.626 40.800 -0.009 0.000 0.959 47 D HN 0.393 nan 8.370 nan 0.000 0.452 48 K N 0.446 120.844 120.400 -0.002 0.000 2.063 48 K HA -0.137 4.184 4.320 0.001 0.000 0.208 48 K C 1.903 178.504 176.600 0.000 0.000 1.048 48 K CA 1.521 57.808 56.287 0.000 0.000 0.928 48 K CB -0.083 32.419 32.500 0.004 0.000 0.713 48 K HN 0.078 nan 8.250 nan 0.000 0.442 49 A N 0.561 123.382 122.820 0.001 0.000 1.968 49 A HA -0.036 4.285 4.320 0.001 0.000 0.217 49 A C 1.907 179.474 177.584 -0.029 0.000 1.169 49 A CA 0.900 52.929 52.037 -0.013 0.000 0.638 49 A CB -0.181 18.808 19.000 -0.018 0.000 0.812 49 A HN 0.290 nan 8.150 nan 0.000 0.446 50 I N -1.357 119.200 120.570 -0.021 0.000 2.852 50 I HA 0.112 4.283 4.170 0.001 0.000 0.264 50 I C 1.788 177.899 176.117 -0.011 0.000 1.179 50 I CA 1.300 62.589 61.300 -0.020 0.000 1.480 50 I CB -1.116 36.876 38.000 -0.013 0.000 1.111 50 I HN 0.513 nan 8.210 nan 0.000 0.441 51 G N 2.542 111.338 108.800 -0.008 0.000 2.132 51 G HA2 -0.250 3.711 3.960 0.001 0.000 0.228 51 G HA3 -0.250 3.711 3.960 0.001 0.000 0.228 51 G C 0.436 175.334 174.900 -0.004 0.000 1.000 51 G CA 0.496 45.593 45.100 -0.005 0.000 0.693 51 G HN 0.567 nan 8.290 nan 0.000 0.515 52 R N -1.660 118.838 120.500 -0.004 0.000 2.747 52 R HA 0.434 4.774 4.340 0.001 0.000 0.272 52 R C -1.323 174.975 176.300 -0.003 0.000 1.032 52 R CA -0.803 55.295 56.100 -0.003 0.000 0.896 52 R CB 0.053 30.352 30.300 -0.001 0.000 1.253 52 R HN 0.003 nan 8.270 nan 0.000 0.461 53 N N 0.908 119.606 118.700 -0.003 0.000 2.402 53 N HA 0.030 4.771 4.740 0.001 0.000 0.259 53 N C 0.640 176.148 175.510 -0.002 0.000 1.167 53 N CA 0.485 53.533 53.050 -0.004 0.000 0.949 53 N CB 1.453 39.938 38.487 -0.004 0.000 1.212 53 N HN 0.662 nan 8.380 nan 0.000 0.493 54 T N -0.288 114.264 114.554 -0.003 0.000 3.044 54 T HA 0.029 4.380 4.350 0.001 0.000 0.255 54 T C 0.842 175.544 174.700 0.002 0.000 1.073 54 T CA 0.001 62.102 62.100 0.001 0.000 1.125 54 T CB -0.128 68.742 68.868 0.004 0.000 0.908 54 T HN 0.503 nan 8.240 nan 0.000 0.480 55 N N 0.978 119.676 118.700 -0.003 0.000 2.740 55 N HA -0.150 4.590 4.740 0.001 0.000 0.248 55 N C 0.949 176.460 175.510 0.001 0.000 1.062 55 N CA 1.352 54.400 53.050 -0.004 0.000 0.704 55 N CB -1.500 36.986 38.487 -0.001 0.000 0.968 55 N HN 1.079 nan 8.380 nan 0.000 0.547 56 G N -2.530 106.269 108.800 -0.001 0.000 2.184 56 G HA2 -0.206 3.754 3.960 0.001 0.000 0.264 56 G HA3 -0.206 3.754 3.960 0.001 0.000 0.264 56 G C 0.208 175.126 174.900 0.030 0.000 0.975 56 G CA 0.954 46.060 45.100 0.010 0.000 0.642 56 G HN 1.557 nan 8.290 nan 0.000 0.536 57 V N 0.833 120.763 119.914 0.027 0.000 2.841 57 V HA 0.864 4.985 4.120 0.001 0.000 0.310 57 V C 0.075 176.188 176.094 0.032 0.000 1.090 57 V CA -0.529 61.793 62.300 0.038 0.000 0.930 57 V CB 2.024 33.870 31.823 0.038 0.000 1.014 57 V HN 1.048 nan 8.190 nan 0.000 0.425 58 I N 2.425 123.019 120.570 0.040 0.000 3.436 58 I HA 0.901 5.071 4.170 0.001 0.000 0.296 58 I C 0.185 176.321 176.117 0.032 0.000 1.143 58 I CA -0.383 60.936 61.300 0.032 0.000 1.009 58 I CB 2.168 40.187 38.000 0.032 0.000 1.301 58 I HN 0.826 nan 8.210 nan 0.000 0.503 59 T N -1.819 112.751 114.554 0.026 0.000 2.948 59 T HA 0.348 4.698 4.350 0.001 0.000 0.285 59 T C 0.745 175.462 174.700 0.028 0.000 1.019 59 T CA -0.694 61.420 62.100 0.024 0.000 1.013 59 T CB 1.912 70.790 68.868 0.017 0.000 1.117 59 T HN 0.769 nan 8.240 nan 0.000 0.533 60 K N 0.339 120.754 120.400 0.024 0.000 2.044 60 K HA -0.175 4.145 4.320 0.001 0.000 0.210 60 K C 1.652 178.273 176.600 0.034 0.000 1.049 60 K CA 2.254 58.557 56.287 0.025 0.000 0.927 60 K CB -0.456 32.054 32.500 0.017 0.000 0.713 60 K HN 0.676 nan 8.250 nan 0.000 0.443 61 D N 0.359 120.776 120.400 0.027 0.000 2.144 61 D HA -0.174 4.467 4.640 0.001 0.000 0.199 61 D C 1.722 178.044 176.300 0.037 0.000 0.984 61 D CA 1.138 55.156 54.000 0.029 0.000 0.834 61 D CB -0.071 40.739 40.800 0.017 0.000 0.955 61 D HN 0.419 nan 8.370 nan 0.000 0.465 62 E N 0.997 121.216 120.200 0.030 0.000 2.110 62 E HA -0.129 4.222 4.350 0.001 0.000 0.193 62 E C 2.236 178.859 176.600 0.039 0.000 0.988 62 E CA 0.830 57.245 56.400 0.026 0.000 0.804 62 E CB -0.041 29.669 29.700 0.016 0.000 0.745 62 E HN 0.199 nan 8.360 nan 0.000 0.458 63 A N 1.334 124.187 122.820 0.055 0.000 1.902 63 A HA -0.245 4.076 4.320 0.001 0.000 0.217 63 A C 1.942 179.614 177.584 0.145 0.000 1.181 63 A CA 1.520 53.605 52.037 0.081 0.000 0.623 63 A CB -0.383 18.655 19.000 0.063 0.000 0.818 63 A HN 0.154 nan 8.150 nan 0.000 0.443 64 E N -0.648 119.636 120.200 0.140 0.000 2.072 64 E HA -0.170 4.180 4.350 0.001 0.000 0.191 64 E C 2.121 178.848 176.600 0.210 0.000 0.985 64 E CA 1.216 57.744 56.400 0.213 0.000 0.801 64 E CB -0.082 29.697 29.700 0.131 0.000 0.750 64 E HN 0.603 nan 8.360 nan 0.000 0.452 65 K N 0.765 121.236 120.400 0.117 0.000 2.002 65 K HA -0.148 4.172 4.320 0.001 0.000 0.209 65 K C 2.173 178.839 176.600 0.110 0.000 1.048 65 K CA 0.976 57.314 56.287 0.085 0.000 0.930 65 K CB -0.092 32.431 32.500 0.039 0.000 0.714 65 K HN 0.080 nan 8.250 nan 0.000 0.438 66 L N 0.223 121.497 121.223 0.086 0.000 2.013 66 L HA -0.241 4.099 4.340 0.001 0.000 0.212 66 L C 2.500 179.525 176.870 0.258 0.000 1.073 66 L CA 1.336 56.204 54.840 0.047 0.000 0.753 66 L CB -0.651 41.334 42.059 -0.124 0.000 0.890 66 L HN 0.223 nan 8.230 nan 0.000 0.432 67 F N 1.470 121.524 119.950 0.173 0.000 2.069 67 F HA -0.229 4.299 4.527 0.001 0.000 0.298 67 F C 2.532 178.537 175.800 0.341 0.000 1.113 67 F CA 1.587 59.764 58.000 0.294 0.000 1.214 67 F CB -0.671 38.486 39.000 0.262 0.000 0.978 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.382 119.195 118.700 0.190 0.000 2.192 68 N HA -0.213 4.528 4.740 0.001 0.000 0.188 68 N C 1.769 177.354 175.510 0.126 0.000 1.013 68 N CA 1.654 54.791 53.050 0.144 0.000 0.863 68 N CB -0.339 38.192 38.487 0.073 0.000 0.990 68 N HN 0.579 nan 8.380 nan 0.000 0.430 69 Q N 0.106 119.982 119.800 0.125 0.000 2.137 69 Q HA -0.059 4.281 4.340 0.001 0.000 0.198 69 Q C 1.144 177.207 176.000 0.107 0.000 0.960 69 Q CA 0.768 56.630 55.803 0.097 0.000 0.847 69 Q CB 0.083 28.869 28.738 0.081 0.000 0.915 69 Q HN 0.229 nan 8.270 nan 0.000 0.448 70 D N 0.148 120.652 120.400 0.173 0.000 2.097 70 D HA -0.126 4.515 4.640 0.001 0.000 0.195 70 D C 1.901 178.300 176.300 0.164 0.000 0.989 70 D CA 0.951 55.059 54.000 0.180 0.000 0.827 70 D CB -0.030 41.005 40.800 0.391 0.000 0.966 70 D HN 0.012 nan 8.370 nan 0.000 0.456 71 V N 0.673 120.663 119.914 0.127 0.000 2.427 71 V HA -0.197 3.924 4.120 0.001 0.000 0.248 71 V C 1.981 178.059 176.094 -0.027 0.000 1.051 71 V CA 1.617 63.896 62.300 -0.035 0.000 1.048 71 V CB -0.380 31.122 31.823 -0.536 0.000 0.666 71 V HN 0.101 nan 8.190 nan 0.000 0.456 72 D N 0.349 120.760 120.400 0.018 0.000 2.117 72 D HA -0.108 4.532 4.640 0.001 0.000 0.198 72 D C 2.175 178.476 176.300 0.003 0.000 0.982 72 D CA 1.454 55.465 54.000 0.017 0.000 0.828 72 D CB -0.137 40.689 40.800 0.043 0.000 0.967 72 D HN 0.341 nan 8.370 nan 0.000 0.464 73 A N 0.584 123.412 122.820 0.014 0.000 1.908 73 A HA -0.056 4.264 4.320 0.001 0.000 0.218 73 A C 2.364 179.939 177.584 -0.016 0.000 1.181 73 A CA 2.432 54.468 52.037 -0.001 0.000 0.627 73 A CB -1.070 17.933 19.000 0.005 0.000 0.818 73 A HN 0.307 nan 8.150 nan 0.000 0.445 74 A N -0.514 122.305 122.820 -0.002 0.000 1.877 74 A HA -0.009 4.311 4.320 0.001 0.000 0.216 74 A C 2.242 179.802 177.584 -0.040 0.000 1.186 74 A CA 1.868 53.907 52.037 0.004 0.000 0.620 74 A CB -1.040 18.010 19.000 0.085 0.000 0.822 74 A HN 0.446 nan 8.150 nan 0.000 0.443 75 V N 0.060 119.940 119.914 -0.057 0.000 2.255 75 V HA -0.317 3.803 4.120 0.001 0.000 0.247 75 V C 2.620 178.629 176.094 -0.142 0.000 1.051 75 V CA 2.401 64.628 62.300 -0.121 0.000 1.018 75 V CB -0.919 30.849 31.823 -0.092 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N 0.237 120.687 120.500 -0.083 0.000 2.096 76 R HA -0.097 4.243 4.340 0.001 0.000 0.235 76 R C 2.480 178.738 176.300 -0.070 0.000 1.127 76 R CA 1.386 57.444 56.100 -0.071 0.000 0.968 76 R CB -0.830 29.447 30.300 -0.039 0.000 0.861 76 R HN 0.612 nan 8.270 nan 0.000 0.440 77 G N 0.867 109.631 108.800 -0.060 0.000 2.432 77 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 77 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 77 G C 1.398 176.261 174.900 -0.062 0.000 1.135 77 G CA 0.494 45.566 45.100 -0.048 0.000 0.767 77 G HN 0.170 nan 8.290 nan 0.000 0.550 78 I N 0.310 120.813 120.570 -0.110 0.000 2.163 78 I HA -0.090 4.080 4.170 0.001 0.000 0.240 78 I C 2.585 178.617 176.117 -0.141 0.000 1.081 78 I CA 0.709 61.922 61.300 -0.145 0.000 1.353 78 I CB -0.152 37.672 38.000 -0.293 0.000 1.054 78 I HN 0.098 nan 8.210 nan 0.000 0.407 79 L N 0.487 121.601 121.223 -0.182 0.000 2.261 79 L HA -0.188 4.153 4.340 0.001 0.000 0.216 79 L C 2.447 179.282 176.870 -0.059 0.000 1.114 79 L CA 1.245 56.011 54.840 -0.123 0.000 0.777 79 L CB -0.641 41.348 42.059 -0.117 0.000 0.910 79 L HN 0.356 nan 8.230 nan 0.000 0.440 80 R N -0.523 119.946 120.500 -0.052 0.000 2.312 80 R HA 0.072 4.413 4.340 0.001 0.000 0.205 80 R C 0.743 177.032 176.300 -0.018 0.000 0.904 80 R CA -0.033 56.050 56.100 -0.029 0.000 1.052 80 R CB 0.039 30.322 30.300 -0.027 0.000 1.014 80 R HN 0.150 nan 8.270 nan 0.000 0.503 81 N N 0.590 119.279 118.700 -0.018 0.000 2.434 81 N HA 0.130 4.871 4.740 0.001 0.000 0.272 81 N C 0.185 175.702 175.510 0.011 0.000 1.040 81 N CA 0.269 53.318 53.050 -0.002 0.000 0.956 81 N CB 1.872 40.361 38.487 0.004 0.000 1.108 81 N HN 0.298 nan 8.380 nan 0.000 0.481 82 A N 3.871 126.698 122.820 0.012 0.000 2.067 82 A HA -0.096 4.224 4.320 0.001 0.000 0.219 82 A C 1.962 179.563 177.584 0.029 0.000 1.158 82 A CA 1.311 53.359 52.037 0.018 0.000 0.661 82 A CB 0.034 19.042 19.000 0.013 0.000 0.801 82 A HN 0.651 nan 8.150 nan 0.000 0.452 83 K N -0.526 119.894 120.400 0.033 0.000 2.166 83 K HA 0.283 4.604 4.320 0.001 0.000 0.201 83 K C 1.688 178.327 176.600 0.065 0.000 1.052 83 K CA 0.572 56.886 56.287 0.045 0.000 0.969 83 K CB -0.203 32.323 32.500 0.043 0.000 0.761 83 K HN 0.451 nan 8.250 nan 0.000 0.459 84 L N 0.300 121.562 121.223 0.066 0.000 2.072 84 L HA -0.059 4.282 4.340 0.001 0.000 0.205 84 L C 2.339 179.282 176.870 0.122 0.000 1.079 84 L CA 1.061 55.957 54.840 0.093 0.000 0.752 84 L CB -0.417 41.684 42.059 0.070 0.000 0.906 84 L HN 0.142 nan 8.230 nan 0.000 0.436 85 K N 0.480 120.928 120.400 0.080 0.000 2.015 85 K HA -0.207 4.114 4.320 0.001 0.000 0.216 85 K C -0.487 176.209 176.600 0.160 0.000 1.052 85 K CA 2.199 58.547 56.287 0.100 0.000 0.937 85 K CB -0.851 31.680 32.500 0.051 0.000 0.719 85 K HN 0.171 nan 8.250 nan 0.000 0.446 86 P HA -0.126 nan 4.420 nan 0.000 0.215 86 P C 1.528 178.892 177.300 0.107 0.000 1.157 86 P CA 1.041 64.197 63.100 0.093 0.000 0.863 86 P CB -0.056 31.681 31.700 0.062 0.000 0.787 87 V N -0.732 119.251 119.914 0.115 0.000 2.231 87 V HA -0.313 3.808 4.120 0.001 0.000 0.250 87 V C 2.465 178.635 176.094 0.127 0.000 1.058 87 V CA 2.242 64.611 62.300 0.116 0.000 1.022 87 V CB -1.538 30.369 31.823 0.140 0.000 0.640 87 V HN 0.006 nan 8.190 nan 0.000 0.445 88 Y N 1.330 121.662 120.300 0.055 0.000 2.097 88 Y HA -0.279 4.270 4.550 -0.001 0.000 0.282 88 Y C 2.377 178.298 175.900 0.035 0.000 1.152 88 Y CA 2.218 60.346 58.100 0.047 0.000 1.136 88 Y CB -0.448 38.036 38.460 0.040 0.000 0.975 88 Y HN 0.323 nan 8.280 nan 0.000 0.498 89 D N -0.955 119.575 120.400 0.217 0.000 2.354 89 D HA -0.134 4.506 4.640 0.001 0.000 0.216 89 D C 2.158 178.468 176.300 0.018 0.000 0.970 89 D CA 1.373 55.443 54.000 0.116 0.000 0.905 89 D CB -0.283 40.590 40.800 0.122 0.000 0.903 89 D HN 0.476 nan 8.370 nan 0.000 0.508 90 S N -1.106 114.596 115.700 0.004 0.000 2.511 90 S HA 0.115 4.586 4.470 0.001 0.000 0.214 90 S C 0.847 175.439 174.600 -0.012 0.000 0.997 90 S CA -0.407 57.796 58.200 0.004 0.000 0.908 90 S CB 0.123 63.339 63.200 0.026 0.000 0.803 90 S HN 0.037 nan 8.310 nan 0.000 0.504 91 L N 2.753 123.932 121.223 -0.073 0.000 2.439 91 L HA 0.446 4.787 4.340 0.001 0.000 0.261 91 L C 0.418 177.196 176.870 -0.155 0.000 1.153 91 L CA -0.909 53.874 54.840 -0.095 0.000 0.808 91 L CB 0.271 42.231 42.059 -0.165 0.000 1.126 91 L HN 0.315 nan 8.230 nan 0.000 0.460 92 D N 0.397 120.707 120.400 -0.149 0.000 2.414 92 D HA 0.276 4.917 4.640 0.001 0.000 0.259 92 D C 0.884 177.058 176.300 -0.211 0.000 1.269 92 D CA -0.066 53.842 54.000 -0.154 0.000 1.028 92 D CB 0.716 41.423 40.800 -0.155 0.000 1.093 92 D HN 0.524 nan 8.370 nan 0.000 0.545 93 A N -0.328 122.393 122.820 -0.166 0.000 1.969 93 A HA -0.069 4.252 4.320 0.001 0.000 0.218 93 A C 2.142 179.611 177.584 -0.192 0.000 1.169 93 A CA 1.224 53.178 52.037 -0.139 0.000 0.635 93 A CB -0.960 18.018 19.000 -0.037 0.000 0.810 93 A HN 0.399 nan 8.150 nan 0.000 0.445 94 V N -0.017 119.701 119.914 -0.328 0.000 2.323 94 V HA -0.224 3.896 4.120 0.001 0.000 0.244 94 V C 2.551 178.258 176.094 -0.646 0.000 1.041 94 V CA 2.062 63.979 62.300 -0.639 0.000 1.025 94 V CB -0.833 30.472 31.823 -0.863 0.000 0.656 94 V HN 0.512 nan 8.190 nan 0.000 0.451 95 R N -0.069 120.102 120.500 -0.549 0.000 2.115 95 R HA -0.064 4.276 4.340 0.001 0.000 0.230 95 R C 2.500 178.512 176.300 -0.480 0.000 1.111 95 R CA 1.072 56.820 56.100 -0.587 0.000 0.976 95 R CB -0.320 29.708 30.300 -0.453 0.000 0.870 95 R HN 0.487 nan 8.270 nan 0.000 0.445 96 R N 0.396 120.672 120.500 -0.374 0.000 2.120 96 R HA -0.052 4.289 4.340 0.001 0.000 0.234 96 R C 2.284 178.524 176.300 -0.099 0.000 1.123 96 R CA 1.174 57.080 56.100 -0.324 0.000 0.975 96 R CB -0.312 29.696 30.300 -0.487 0.000 0.866 96 R HN 0.196 nan 8.270 nan 0.000 0.446 97 A N 1.494 124.219 122.820 -0.159 0.000 1.902 97 A HA -0.131 4.190 4.320 0.001 0.000 0.217 97 A C 2.396 179.898 177.584 -0.136 0.000 1.181 97 A CA 1.742 53.736 52.037 -0.071 0.000 0.623 97 A CB -0.552 18.474 19.000 0.044 0.000 0.818 97 A HN 0.383 nan 8.150 nan 0.000 0.443 98 A N -0.751 121.846 122.820 -0.372 0.000 1.930 98 A HA 0.015 4.335 4.320 0.001 0.000 0.217 98 A C 2.104 179.570 177.584 -0.197 0.000 1.175 98 A CA 1.661 53.413 52.037 -0.474 0.000 0.627 98 A CB -0.546 17.671 19.000 -1.305 0.000 0.815 98 A HN 0.625 nan 8.150 nan 0.000 0.443 99 L N 0.121 121.282 121.223 -0.104 0.000 2.046 99 L HA -0.083 4.258 4.340 0.001 0.000 0.208 99 L C 2.195 179.177 176.870 0.187 0.000 1.077 99 L CA 1.654 56.636 54.840 0.237 0.000 0.747 99 L CB -0.473 41.767 42.059 0.301 0.000 0.896 99 L HN 0.445 nan 8.230 nan 0.000 0.432 100 I N -0.462 120.194 120.570 0.143 0.000 2.226 100 I HA -0.295 3.876 4.170 0.001 0.000 0.245 100 I C 2.370 178.567 176.117 0.134 0.000 1.100 100 I CA 1.337 62.714 61.300 0.127 0.000 1.374 100 I CB -0.669 37.384 38.000 0.087 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.420 120.177 118.700 0.096 0.000 2.094 101 N HA -0.226 4.514 4.740 0.001 0.000 0.191 101 N C 1.926 177.578 175.510 0.237 0.000 1.023 101 N CA 1.917 55.047 53.050 0.132 0.000 0.857 101 N CB -0.095 38.460 38.487 0.114 0.000 1.013 101 N HN 0.313 nan 8.380 nan 0.000 0.426 102 M N -0.291 119.429 119.600 0.200 0.000 2.200 102 M HA -0.087 4.394 4.480 0.001 0.000 0.265 102 M C 2.190 178.573 176.300 0.139 0.000 1.066 102 M CA 0.764 56.143 55.300 0.132 0.000 1.127 102 M CB 0.021 32.618 32.600 -0.004 0.000 1.379 102 M HN -0.075 nan 8.290 nan 0.000 0.420 103 V N -0.054 119.953 119.914 0.155 0.000 2.343 103 V HA -0.277 3.844 4.120 0.001 0.000 0.247 103 V C 2.101 178.287 176.094 0.154 0.000 1.051 103 V CA 1.849 64.225 62.300 0.128 0.000 1.036 103 V CB -0.802 31.080 31.823 0.099 0.000 0.654 103 V HN 0.395 nan 8.190 nan 0.000 0.451 104 F N 0.472 120.460 119.950 0.063 0.000 2.120 104 F HA -0.273 4.254 4.527 0.000 0.000 0.300 104 F C 2.586 178.446 175.800 0.100 0.000 1.095 104 F CA 2.382 60.429 58.000 0.079 0.000 1.249 104 F CB -0.117 38.945 39.000 0.103 0.000 0.995 104 F HN 0.104 nan 8.300 nan 0.000 0.480 105 Q N -0.380 119.664 119.800 0.406 0.000 2.049 105 Q HA -0.131 4.209 4.340 0.001 0.000 0.198 105 Q C 1.841 177.942 176.000 0.168 0.000 0.971 105 Q CA 1.800 57.797 55.803 0.323 0.000 0.833 105 Q CB 0.041 29.005 28.738 0.376 0.000 0.896 105 Q HN 0.518 nan 8.270 nan 0.000 0.434 106 M N -2.021 117.651 119.600 0.120 0.000 2.308 106 M HA 0.370 4.850 4.480 0.001 0.000 0.269 106 M C 0.487 176.813 176.300 0.043 0.000 1.040 106 M CA 0.455 55.805 55.300 0.082 0.000 1.024 106 M CB 1.456 34.104 32.600 0.080 0.000 1.465 106 M HN 0.084 nan 8.290 nan 0.000 0.517 107 G N 1.848 110.666 108.800 0.030 0.000 2.785 107 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 107 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 107 G C -0.040 174.874 174.900 0.023 0.000 1.155 107 G CA -0.190 44.914 45.100 0.007 0.000 0.760 107 G HN 0.437 nan 8.290 nan 0.000 0.624 108 E N -0.053 120.154 120.200 0.012 0.000 2.086 108 E HA -0.269 4.082 4.350 0.001 0.000 0.205 108 E C 2.784 179.395 176.600 0.018 0.000 1.027 108 E CA 2.619 59.030 56.400 0.018 0.000 0.830 108 E CB -0.141 29.559 29.700 -0.000 0.000 0.751 108 E HN 0.780 nan 8.360 nan 0.000 0.456 109 T N -0.800 113.753 114.554 -0.001 0.000 2.674 109 T HA -0.144 4.207 4.350 0.001 0.000 0.265 109 T C 1.959 176.637 174.700 -0.036 0.000 1.039 109 T CA 1.166 63.256 62.100 -0.017 0.000 1.150 109 T CB -0.998 67.855 68.868 -0.025 0.000 0.864 109 T HN 0.314 nan 8.240 nan 0.000 0.427 110 G N 1.453 110.235 108.800 -0.031 0.000 2.480 110 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 110 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 110 G C 1.717 176.577 174.900 -0.068 0.000 1.200 110 G CA 1.120 46.177 45.100 -0.071 0.000 0.782 110 G HN 0.454 nan 8.290 nan 0.000 0.554 111 V N 1.649 121.620 119.914 0.096 0.000 2.407 111 V HA -0.113 4.008 4.120 0.001 0.000 0.248 111 V C 3.301 179.530 176.094 0.225 0.000 1.055 111 V CA 1.902 64.371 62.300 0.281 0.000 1.049 111 V CB -0.863 31.076 31.823 0.193 0.000 0.662 111 V HN 0.488 nan 8.190 nan 0.000 0.455 112 A N 0.538 123.409 122.820 0.085 0.000 2.125 112 A HA -0.032 4.289 4.320 0.001 0.000 0.219 112 A C 2.199 179.790 177.584 0.011 0.000 1.156 112 A CA 1.499 53.572 52.037 0.061 0.000 0.671 112 A CB -0.798 18.223 19.000 0.035 0.000 0.794 112 A HN 0.566 nan 8.150 nan 0.000 0.459 113 G N -2.150 106.587 108.800 -0.105 0.000 2.920 113 G HA2 0.144 4.105 3.960 0.001 0.000 0.208 113 G HA3 0.144 4.105 3.960 0.001 0.000 0.208 113 G C 0.451 175.210 174.900 -0.235 0.000 1.159 113 G CA -0.145 44.840 45.100 -0.192 0.000 0.784 113 G HN 0.456 nan 8.290 nan 0.000 0.535 114 F N 1.181 121.114 119.950 -0.028 0.000 2.913 114 F HA 0.173 4.700 4.527 -0.000 0.000 0.306 114 F C 2.186 177.975 175.800 -0.018 0.000 1.205 114 F CA -0.274 57.702 58.000 -0.040 0.000 1.359 114 F CB 0.465 39.427 39.000 -0.063 0.000 1.260 114 F HN 0.057 nan 8.300 nan 0.000 0.545 115 T N -0.056 114.566 114.554 0.112 0.000 2.849 115 T HA -0.197 4.153 4.350 0.001 0.000 0.270 115 T C 1.990 176.740 174.700 0.082 0.000 1.066 115 T CA 2.037 64.189 62.100 0.086 0.000 1.130 115 T CB -0.117 68.776 68.868 0.041 0.000 0.864 115 T HN 0.341 nan 8.240 nan 0.000 0.481 116 N N 1.038 119.785 118.700 0.079 0.000 2.207 116 N HA -0.020 4.721 4.740 0.001 0.000 0.182 116 N C 2.213 177.765 175.510 0.070 0.000 1.020 116 N CA 1.502 54.585 53.050 0.055 0.000 0.858 116 N CB -0.619 37.886 38.487 0.030 0.000 0.991 116 N HN 0.526 nan 8.380 nan 0.000 0.427 117 S N 1.360 117.102 115.700 0.070 0.000 2.423 117 S HA 0.022 4.493 4.470 0.001 0.000 0.231 117 S C 1.923 176.694 174.600 0.284 0.000 1.014 117 S CA 0.457 58.693 58.200 0.060 0.000 0.965 117 S CB -0.175 62.804 63.200 -0.368 0.000 0.785 117 S HN 0.058 nan 8.310 nan 0.000 0.495 118 L N 2.882 124.218 121.223 0.188 0.000 2.046 118 L HA -0.056 4.285 4.340 0.001 0.000 0.208 118 L C 2.777 179.705 176.870 0.096 0.000 1.077 118 L CA 1.815 56.747 54.840 0.153 0.000 0.747 118 L CB -1.473 40.664 42.059 0.129 0.000 0.896 118 L HN 0.539 nan 8.230 nan 0.000 0.432 119 R N -0.538 120.007 120.500 0.076 0.000 2.073 119 R HA -0.148 4.193 4.340 0.001 0.000 0.234 119 R C 2.176 178.479 176.300 0.006 0.000 1.134 119 R CA 1.367 57.487 56.100 0.032 0.000 0.952 119 R CB -0.661 29.651 30.300 0.021 0.000 0.850 119 R HN 0.188 nan 8.270 nan 0.000 0.433 120 M N 1.269 120.892 119.600 0.040 0.000 2.082 120 M HA -0.160 4.320 4.480 0.001 0.000 0.258 120 M C 2.470 178.724 176.300 -0.076 0.000 1.071 120 M CA 1.897 57.204 55.300 0.011 0.000 1.103 120 M CB -0.476 32.195 32.600 0.118 0.000 1.307 120 M HN 0.151 nan 8.290 nan 0.000 0.409 121 L N -0.360 120.837 121.223 -0.043 0.000 2.137 121 L HA -0.298 4.043 4.340 0.001 0.000 0.213 121 L C 2.601 179.394 176.870 -0.129 0.000 1.085 121 L CA 1.463 56.176 54.840 -0.211 0.000 0.760 121 L CB -0.670 41.255 42.059 -0.222 0.000 0.893 121 L HN 0.476 nan 8.230 nan 0.000 0.434 122 Q N -0.479 119.279 119.800 -0.070 0.000 2.124 122 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 122 Q C 2.083 178.013 176.000 -0.117 0.000 0.977 122 Q CA 1.334 57.104 55.803 -0.055 0.000 0.850 122 Q CB 0.084 28.812 28.738 -0.016 0.000 0.901 122 Q HN 0.586 nan 8.270 nan 0.000 0.429 123 Q N 0.105 119.803 119.800 -0.169 0.000 2.472 123 Q HA -0.044 4.296 4.340 0.001 0.000 0.208 123 Q C -0.347 175.427 176.000 -0.377 0.000 0.958 123 Q CA 0.469 56.144 55.803 -0.213 0.000 0.932 123 Q CB 0.319 28.956 28.738 -0.167 0.000 1.007 123 Q HN 0.244 nan 8.270 nan 0.000 0.508 124 K N -0.211 119.817 120.400 -0.619 0.000 3.192 124 K HA -0.190 4.131 4.320 0.001 0.000 0.278 124 K C -0.717 174.867 176.600 -1.693 0.000 1.164 124 K CA 0.659 56.074 56.287 -1.454 0.000 0.816 124 K CB -1.953 30.027 32.500 -0.867 0.000 1.256 124 K HN 0.267 nan 8.250 nan 0.000 0.497 125 R N 0.723 120.661 120.500 -0.935 0.000 3.657 125 R HA 0.121 4.461 4.340 0.001 0.000 0.220 125 R C 0.790 176.896 176.300 -0.324 0.000 1.548 125 R CA -0.344 55.429 56.100 -0.545 0.000 1.465 125 R CB -0.399 29.743 30.300 -0.264 0.000 1.330 125 R HN 0.287 nan 8.270 nan 0.000 0.707 126 W N 1.054 122.355 121.300 0.001 0.000 2.298 126 W HA -0.250 4.411 4.660 0.002 0.000 0.328 126 W C 1.194 177.771 176.519 0.096 0.000 1.259 126 W CA 1.236 58.595 57.345 0.023 0.000 1.251 126 W CB -0.450 29.014 29.460 0.008 0.000 1.161 126 W HN 0.356 nan 8.180 nan 0.000 0.466 127 D N 0.189 120.736 120.400 0.245 0.000 2.149 127 D HA -0.239 4.402 4.640 0.001 0.000 0.194 127 D C 2.046 178.421 176.300 0.125 0.000 1.001 127 D CA 2.069 56.169 54.000 0.166 0.000 0.849 127 D CB -0.535 40.336 40.800 0.118 0.000 0.939 127 D HN 0.443 nan 8.370 nan 0.000 0.449 128 E N 0.306 120.564 120.200 0.097 0.000 2.170 128 E HA -0.127 4.224 4.350 0.001 0.000 0.191 128 E C 2.058 178.706 176.600 0.080 0.000 0.981 128 E CA 0.289 56.724 56.400 0.059 0.000 0.830 128 E CB -0.719 28.992 29.700 0.018 0.000 0.775 128 E HN 0.484 nan 8.360 nan 0.000 0.470 129 F N 2.890 122.818 119.950 -0.037 0.000 2.171 129 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 129 F C 2.345 178.112 175.800 -0.055 0.000 1.090 129 F CA 1.494 59.457 58.000 -0.062 0.000 1.293 129 F CB -0.068 38.884 39.000 -0.081 0.000 1.013 129 F HN 0.041 nan 8.300 nan 0.000 0.486 130 A N 0.436 123.389 122.820 0.221 0.000 1.902 130 A HA -0.123 4.198 4.320 0.001 0.000 0.217 130 A C 2.271 179.803 177.584 -0.086 0.000 1.181 130 A CA 1.966 54.066 52.037 0.105 0.000 0.623 130 A CB -1.391 17.745 19.000 0.226 0.000 0.818 130 A HN 0.313 nan 8.150 nan 0.000 0.443 131 V N 1.403 121.282 119.914 -0.059 0.000 2.407 131 V HA -0.249 3.872 4.120 0.001 0.000 0.248 131 V C 2.554 178.548 176.094 -0.167 0.000 1.055 131 V CA 2.068 64.304 62.300 -0.107 0.000 1.049 131 V CB -0.963 30.824 31.823 -0.061 0.000 0.662 131 V HN 0.785 nan 8.190 nan 0.000 0.455 132 N N 0.597 119.187 118.700 -0.183 0.000 2.084 132 N HA -0.149 4.592 4.740 0.001 0.000 0.190 132 N C 1.892 177.245 175.510 -0.262 0.000 1.030 132 N CA 1.587 54.515 53.050 -0.203 0.000 0.849 132 N CB -0.205 38.162 38.487 -0.199 0.000 1.012 132 N HN 0.440 nan 8.380 nan 0.000 0.423 133 L N 0.752 121.708 121.223 -0.446 0.000 2.349 133 L HA -0.097 4.244 4.340 0.001 0.000 0.220 133 L C 2.366 179.187 176.870 -0.081 0.000 1.130 133 L CA 0.895 55.538 54.840 -0.328 0.000 0.791 133 L CB -0.352 41.429 42.059 -0.463 0.000 0.918 133 L HN 0.238 nan 8.230 nan 0.000 0.444 134 A N -0.666 121.987 122.820 -0.278 0.000 2.066 134 A HA -0.091 4.229 4.320 0.001 0.000 0.218 134 A C 1.428 178.769 177.584 -0.406 0.000 1.157 134 A CA 0.734 52.382 52.037 -0.649 0.000 0.670 134 A CB -0.091 18.356 19.000 -0.923 0.000 0.804 134 A HN 0.229 nan 8.150 nan 0.000 0.453 135 K N 1.811 122.117 120.400 -0.157 0.000 3.165 135 K HA 0.149 4.470 4.320 0.001 0.000 0.259 135 K C -0.380 176.272 176.600 0.087 0.000 1.282 135 K CA 0.253 56.519 56.287 -0.034 0.000 1.259 135 K CB -0.317 32.164 32.500 -0.032 0.000 1.546 135 K HN 0.500 nan 8.250 nan 0.000 0.384 136 S N -0.929 114.882 115.700 0.185 0.000 2.542 136 S HA 0.334 4.804 4.470 0.001 0.000 0.293 136 S C 0.800 175.595 174.600 0.324 0.000 1.089 136 S CA -1.040 57.356 58.200 0.326 0.000 0.961 136 S CB 2.757 66.276 63.200 0.531 0.000 1.062 136 S HN 0.387 nan 8.310 nan 0.000 0.483 137 R N 0.268 120.940 120.500 0.287 0.000 2.127 137 R HA -0.133 4.207 4.340 0.001 0.000 0.238 137 R C 1.728 178.188 176.300 0.266 0.000 1.134 137 R CA 1.945 58.180 56.100 0.224 0.000 0.975 137 R CB -0.379 30.034 30.300 0.188 0.000 0.865 137 R HN 0.844 nan 8.270 nan 0.000 0.447 138 W N 0.553 121.959 121.300 0.176 0.000 2.332 138 W HA -0.307 4.354 4.660 0.002 0.000 0.321 138 W C 1.919 178.529 176.519 0.152 0.000 1.219 138 W CA 1.902 59.352 57.345 0.175 0.000 1.277 138 W CB -1.136 28.474 29.460 0.250 0.000 1.161 138 W HN 0.178 nan 8.180 nan 0.000 0.476 139 Y N 1.778 121.976 120.300 -0.169 0.000 2.165 139 Y HA -0.305 4.246 4.550 0.001 0.000 0.286 139 Y C 1.982 177.726 175.900 -0.260 0.000 1.155 139 Y CA 2.806 60.632 58.100 -0.457 0.000 1.164 139 Y CB -0.952 37.384 38.460 -0.207 0.000 0.978 139 Y HN 0.097 nan 8.280 nan 0.000 0.513 140 N N -0.796 117.860 118.700 -0.074 0.000 2.354 140 N HA -0.121 4.619 4.740 0.001 0.000 0.179 140 N C 1.564 176.982 175.510 -0.153 0.000 1.021 140 N CA 0.702 53.673 53.050 -0.133 0.000 0.887 140 N CB -0.121 38.393 38.487 0.046 0.000 0.974 140 N HN 0.237 nan 8.380 nan 0.000 0.437 141 Q N 0.006 119.744 119.800 -0.103 0.000 2.172 141 Q HA 0.031 4.372 4.340 0.001 0.000 0.200 141 Q C 0.169 176.088 176.000 -0.136 0.000 0.964 141 Q CA 1.042 56.798 55.803 -0.078 0.000 0.855 141 Q CB 0.103 28.841 28.738 0.001 0.000 0.918 141 Q HN 0.438 nan 8.270 nan 0.000 0.444 142 T N -4.131 110.277 114.554 -0.244 0.000 3.686 142 T HA 0.270 4.620 4.350 0.001 0.000 0.248 142 T C -2.361 172.075 174.700 -0.440 0.000 1.090 142 T CA -1.273 60.669 62.100 -0.265 0.000 1.659 142 T CB 1.140 69.912 68.868 -0.159 0.000 0.780 142 T HN -0.077 nan 8.240 nan 0.000 0.632 143 P HA -0.176 nan 4.420 nan 0.000 0.215 143 P C 1.362 178.384 177.300 -0.462 0.000 1.157 143 P CA 1.359 64.007 63.100 -0.754 0.000 0.874 143 P CB 0.117 31.410 31.700 -0.679 0.000 0.790 144 N N 0.221 118.751 118.700 -0.283 0.000 2.058 144 N HA -0.183 4.558 4.740 0.001 0.000 0.191 144 N C 2.109 177.520 175.510 -0.164 0.000 1.037 144 N CA 1.212 54.151 53.050 -0.185 0.000 0.848 144 N CB -0.795 37.613 38.487 -0.132 0.000 1.021 144 N HN 0.240 nan 8.380 nan 0.000 0.422 145 R N 1.429 121.840 120.500 -0.148 0.000 2.080 145 R HA -0.105 4.235 4.340 0.001 0.000 0.236 145 R C 2.284 178.540 176.300 -0.073 0.000 1.137 145 R CA 1.806 57.865 56.100 -0.068 0.000 0.943 145 R CB -0.461 29.845 30.300 0.010 0.000 0.846 145 R HN 0.172 nan 8.270 nan 0.000 0.431 146 A N 1.196 123.838 122.820 -0.296 0.000 1.958 146 A HA -0.265 4.056 4.320 0.001 0.000 0.221 146 A C 2.043 179.540 177.584 -0.145 0.000 1.178 146 A CA 2.233 53.937 52.037 -0.555 0.000 0.642 146 A CB -0.490 17.868 19.000 -1.070 0.000 0.816 146 A HN 0.538 nan 8.150 nan 0.000 0.453 147 K N -0.746 119.596 120.400 -0.098 0.000 2.097 147 K HA -0.088 4.233 4.320 0.001 0.000 0.205 147 K C 2.270 178.895 176.600 0.042 0.000 1.050 147 K CA 1.356 57.661 56.287 0.030 0.000 0.938 147 K CB -0.190 32.313 32.500 0.005 0.000 0.718 147 K HN 0.431 nan 8.250 nan 0.000 0.442 148 R N 0.656 121.141 120.500 -0.026 0.000 2.073 148 R HA -0.095 4.246 4.340 0.001 0.000 0.234 148 R C 2.346 178.738 176.300 0.153 0.000 1.134 148 R CA 1.371 57.419 56.100 -0.087 0.000 0.952 148 R CB -0.652 29.404 30.300 -0.407 0.000 0.850 148 R HN -0.004 nan 8.270 nan 0.000 0.433 149 V N 1.619 121.701 119.914 0.281 0.000 2.287 149 V HA -0.259 3.862 4.120 0.001 0.000 0.248 149 V C 2.262 178.645 176.094 0.482 0.000 1.053 149 V CA 1.831 64.384 62.300 0.421 0.000 1.027 149 V CB -0.400 31.768 31.823 0.576 0.000 0.646 149 V HN 0.304 nan 8.190 nan 0.000 0.447 150 I N -0.343 120.529 120.570 0.504 0.000 2.394 150 I HA -0.195 3.976 4.170 0.001 0.000 0.251 150 I C 2.445 178.783 176.117 0.369 0.000 1.136 150 I CA 1.529 63.154 61.300 0.542 0.000 1.425 150 I CB -0.573 37.657 38.000 0.384 0.000 1.079 150 I HN 0.313 nan 8.210 nan 0.000 0.425 151 T N 0.045 114.732 114.554 0.222 0.000 2.821 151 T HA -0.128 4.222 4.350 0.001 0.000 0.267 151 T C 1.930 176.671 174.700 0.069 0.000 1.046 151 T CA 1.848 64.023 62.100 0.125 0.000 1.139 151 T CB -0.221 68.684 68.868 0.062 0.000 0.871 151 T HN 0.353 nan 8.240 nan 0.000 0.454 152 T N 1.460 116.050 114.554 0.060 0.000 2.746 152 T HA -0.016 4.334 4.350 0.001 0.000 0.267 152 T C 1.579 176.125 174.700 -0.256 0.000 1.039 152 T CA 1.038 63.063 62.100 -0.125 0.000 1.142 152 T CB -0.510 68.306 68.868 -0.087 0.000 0.866 152 T HN 0.334 nan 8.240 nan 0.000 0.444 153 F N 1.057 120.937 119.950 -0.116 0.000 2.146 153 F HA -0.006 4.522 4.527 0.001 0.000 0.298 153 F C 2.805 178.399 175.800 -0.343 0.000 1.096 153 F CA 0.934 58.795 58.000 -0.231 0.000 1.275 153 F CB -0.079 38.885 39.000 -0.061 0.000 1.008 153 F HN -0.063 nan 8.300 nan 0.000 0.480 154 R N 0.077 120.657 120.500 0.134 0.000 2.088 154 R HA -0.201 4.140 4.340 0.001 0.000 0.232 154 R C 2.367 178.521 176.300 -0.243 0.000 1.136 154 R CA 2.435 58.573 56.100 0.064 0.000 0.926 154 R CB -0.868 29.529 30.300 0.162 0.000 0.837 154 R HN 0.379 nan 8.270 nan 0.000 0.429 155 T N -3.651 110.780 114.554 -0.204 0.000 2.978 155 T HA 0.082 4.433 4.350 0.001 0.000 0.262 155 T C 1.413 175.878 174.700 -0.392 0.000 1.063 155 T CA 1.085 63.036 62.100 -0.248 0.000 1.140 155 T CB 0.172 68.962 68.868 -0.131 0.000 0.886 155 T HN 0.515 nan 8.240 nan 0.000 0.470 156 G N 1.355 109.872 108.800 -0.471 0.000 2.148 156 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 156 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 156 G C 0.308 174.930 174.900 -0.464 0.000 0.981 156 G CA 0.970 45.752 45.100 -0.529 0.000 0.670 156 G HN 1.271 nan 8.290 nan 0.000 0.528 157 T N -4.155 110.159 114.554 -0.399 0.000 2.910 157 T HA 0.596 4.946 4.350 0.001 0.000 0.287 157 T C 0.377 174.856 174.700 -0.368 0.000 1.050 157 T CA -0.348 61.554 62.100 -0.331 0.000 1.011 157 T CB 1.379 70.178 68.868 -0.116 0.000 1.195 157 T HN 0.340 nan 8.240 nan 0.000 0.540 158 W N 0.365 121.666 121.300 0.002 0.000 3.325 158 W HA 0.265 4.925 4.660 0.002 0.000 0.370 158 W C 1.068 177.649 176.519 0.104 0.000 1.169 158 W CA -0.584 56.806 57.345 0.074 0.000 1.874 158 W CB 0.089 29.573 29.460 0.040 0.000 1.076 158 W HN 0.721 nan 8.180 nan 0.000 0.684 159 D N 1.068 121.581 120.400 0.189 0.000 2.116 159 D HA -0.261 4.380 4.640 0.001 0.000 0.193 159 D C 2.221 178.584 176.300 0.106 0.000 0.998 159 D CA 1.885 55.962 54.000 0.130 0.000 0.836 159 D CB -0.805 40.032 40.800 0.061 0.000 0.951 159 D HN 0.231 nan 8.370 nan 0.000 0.449 160 A N 0.215 123.077 122.820 0.071 0.000 2.032 160 A HA -0.217 4.103 4.320 0.001 0.000 0.221 160 A C 1.621 179.059 177.584 -0.242 0.000 1.165 160 A CA 1.239 53.211 52.037 -0.109 0.000 0.645 160 A CB -0.908 17.963 19.000 -0.214 0.000 0.807 160 A HN 0.329 nan 8.150 nan 0.000 0.453 161 Y N -0.574 119.798 120.300 0.120 0.000 2.457 161 Y HA 0.221 4.771 4.550 0.001 0.000 0.263 161 Y C 1.079 177.014 175.900 0.059 0.000 1.164 161 Y CA 0.134 58.293 58.100 0.099 0.000 1.274 161 Y CB 0.283 38.835 38.460 0.154 0.000 1.097 161 Y HN 0.152 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.491 120.400 0.152 0.000 2.780 162 K HA 0.000 4.321 4.320 0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543