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 169l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWAA ATPNRAKRVI 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 0.000 175.679 176.300 -1.035 0.000 1.140 1 M CA 0.000 54.639 55.300 -1.103 0.000 0.988 1 M CB 0.000 31.434 32.600 -1.944 0.000 1.302 2 N N 2.199 120.296 118.700 -1.004 0.000 2.610 2 N HA 0.456 5.227 4.740 0.053 0.000 0.264 2 N C -0.089 175.125 175.510 -0.493 0.000 1.348 2 N CA -1.011 51.747 53.050 -0.487 0.000 0.819 2 N CB 0.628 39.017 38.487 -0.163 0.000 1.521 2 N HN 0.766 nan 8.380 nan 0.000 0.497 3 I N -0.352 120.167 120.570 -0.085 0.000 2.335 3 I HA -0.164 4.038 4.170 0.053 0.000 0.251 3 I C 1.257 177.371 176.117 -0.005 0.000 1.129 3 I CA 1.235 62.559 61.300 0.041 0.000 1.402 3 I CB -0.102 38.028 38.000 0.216 0.000 1.069 3 I HN 0.531 nan 8.210 nan 0.000 0.424 4 F N 1.767 121.593 119.950 -0.207 0.000 2.128 4 F HA -0.186 4.372 4.527 0.052 0.000 0.295 4 F C 2.352 177.778 175.800 -0.623 0.000 1.100 4 F CA 1.560 59.138 58.000 -0.704 0.000 1.260 4 F CB -0.286 38.408 39.000 -0.510 0.000 1.009 4 F HN -0.003 nan 8.300 nan 0.000 0.476 5 E N 0.419 120.333 120.200 -0.478 0.000 2.077 5 E HA -0.263 4.119 4.350 0.053 0.000 0.193 5 E C 2.324 178.610 176.600 -0.523 0.000 0.989 5 E CA 1.451 57.552 56.400 -0.497 0.000 0.800 5 E CB -0.711 28.744 29.700 -0.409 0.000 0.746 5 E HN 0.548 nan 8.360 nan 0.000 0.452 6 M N -0.236 119.019 119.600 -0.575 0.000 2.082 6 M HA -0.225 4.287 4.480 0.053 0.000 0.258 6 M C 1.889 177.963 176.300 -0.377 0.000 1.071 6 M CA 1.641 56.597 55.300 -0.574 0.000 1.103 6 M CB -0.151 32.136 32.600 -0.522 0.000 1.307 6 M HN 0.083 nan 8.290 nan 0.000 0.409 7 L N -0.458 120.524 121.223 -0.401 0.000 2.551 7 L HA -0.088 4.283 4.340 0.053 0.000 0.228 7 L C 2.560 179.202 176.870 -0.380 0.000 1.153 7 L CA 0.249 54.895 54.840 -0.324 0.000 0.851 7 L CB -0.619 41.250 42.059 -0.316 0.000 0.959 7 L HN 0.332 nan 8.230 nan 0.000 0.451 8 R N 0.831 121.004 120.500 -0.545 0.000 2.062 8 R HA -0.119 4.253 4.340 0.053 0.000 0.231 8 R C 2.161 178.305 176.300 -0.259 0.000 1.136 8 R CA 1.823 57.605 56.100 -0.530 0.000 0.948 8 R CB -0.336 29.601 30.300 -0.605 0.000 0.845 8 R HN 0.286 nan 8.270 nan 0.000 0.430 9 I N 1.050 121.512 120.570 -0.180 0.000 2.353 9 I HA -0.225 3.977 4.170 0.053 0.000 0.248 9 I C 1.896 178.015 176.117 0.004 0.000 1.119 9 I CA 1.230 62.501 61.300 -0.048 0.000 1.417 9 I CB -0.189 37.848 38.000 0.061 0.000 1.078 9 I HN 0.102 nan 8.210 nan 0.000 0.421 10 D N 0.268 120.683 120.400 0.025 0.000 2.107 10 D HA -0.101 4.570 4.640 0.053 0.000 0.204 10 D C 2.186 178.510 176.300 0.040 0.000 0.978 10 D CA 1.041 55.084 54.000 0.071 0.000 0.852 10 D CB -0.219 40.668 40.800 0.145 0.000 1.008 10 D HN 0.183 nan 8.370 nan 0.000 0.458 11 E N 0.509 120.724 120.200 0.024 0.000 2.015 11 E HA 0.119 4.500 4.350 0.053 0.000 0.191 11 E C 1.335 177.942 176.600 0.011 0.000 0.991 11 E CA 1.124 57.557 56.400 0.054 0.000 0.802 11 E CB -0.149 29.609 29.700 0.097 0.000 0.759 11 E HN 0.320 nan 8.360 nan 0.000 0.447 12 G N 0.323 109.100 108.800 -0.038 0.000 2.408 12 G HA2 0.001 3.992 3.960 0.053 0.000 0.682 12 G HA3 0.001 3.992 3.960 0.053 0.000 0.682 12 G C -1.598 173.264 174.900 -0.065 0.000 1.303 12 G CA -0.323 44.736 45.100 -0.069 0.000 0.966 12 G HN 0.222 nan 8.290 nan 0.000 0.560 13 L N -0.317 120.868 121.223 -0.064 0.000 2.408 13 L HA 0.949 5.320 4.340 0.053 0.000 0.268 13 L C -0.349 176.528 176.870 0.012 0.000 0.986 13 L CA -0.940 53.894 54.840 -0.010 0.000 0.820 13 L CB 1.757 43.794 42.059 -0.036 0.000 1.303 13 L HN 0.739 nan 8.230 nan 0.000 0.411 14 R N 5.184 125.739 120.500 0.092 0.000 2.621 14 R HA 0.456 4.828 4.340 0.053 0.000 0.292 14 R C -0.172 176.242 176.300 0.190 0.000 0.969 14 R CA -0.576 55.592 56.100 0.114 0.000 0.887 14 R CB 1.948 32.316 30.300 0.114 0.000 1.180 14 R HN 0.825 nan 8.270 nan 0.000 0.450 15 L N 0.636 121.944 121.223 0.141 0.000 2.515 15 L HA 0.267 4.639 4.340 0.053 0.000 0.223 15 L C 0.829 177.782 176.870 0.139 0.000 1.079 15 L CA 0.580 55.498 54.840 0.130 0.000 0.857 15 L CB 0.248 42.358 42.059 0.086 0.000 1.050 15 L HN 0.286 nan 8.230 nan 0.000 0.476 16 K N 1.294 121.792 120.400 0.162 0.000 2.185 16 K HA 0.362 4.714 4.320 0.053 0.000 0.269 16 K C -0.178 176.569 176.600 0.244 0.000 0.987 16 K CA -0.725 55.658 56.287 0.160 0.000 0.865 16 K CB 1.383 33.960 32.500 0.127 0.000 1.090 16 K HN -0.124 nan 8.250 nan 0.000 0.450 17 I N 4.620 125.297 120.570 0.180 0.000 3.017 17 I HA -0.193 4.008 4.170 0.053 0.000 0.310 17 I C -0.368 175.918 176.117 0.282 0.000 1.220 17 I CA 0.967 62.370 61.300 0.171 0.000 1.450 17 I CB -0.042 38.027 38.000 0.116 0.000 1.317 17 I HN 0.546 nan 8.210 nan 0.000 0.570 18 Y N 3.664 124.086 120.300 0.203 0.000 2.565 18 Y HA 0.548 5.129 4.550 0.051 0.000 0.330 18 Y C -1.166 174.792 175.900 0.096 0.000 1.150 18 Y CA -1.590 56.597 58.100 0.144 0.000 1.055 18 Y CB 0.616 39.130 38.460 0.091 0.000 1.337 18 Y HN 0.320 nan 8.280 nan 0.000 0.457 19 K N 2.415 122.885 120.400 0.116 0.000 2.168 19 K HA 0.246 4.597 4.320 0.053 0.000 0.258 19 K C -0.600 176.085 176.600 0.142 0.000 1.010 19 K CA -0.367 55.860 56.287 -0.099 0.000 0.929 19 K CB 0.479 32.854 32.500 -0.207 0.000 0.998 19 K HN 0.859 nan 8.250 nan 0.000 0.479 20 D N -1.074 119.351 120.400 0.041 0.000 2.588 20 D HA 0.022 4.694 4.640 0.053 0.000 0.268 20 D C 1.035 177.362 176.300 0.045 0.000 1.176 20 D CA -0.453 53.636 54.000 0.147 0.000 1.080 20 D CB -0.191 40.711 40.800 0.170 0.000 1.186 20 D HN 0.565 nan 8.370 nan 0.000 0.619 21 T N -2.300 112.293 114.554 0.065 0.000 2.699 21 T HA -0.214 4.168 4.350 0.053 0.000 0.268 21 T C 1.049 175.722 174.700 -0.046 0.000 1.036 21 T CA 1.267 63.380 62.100 0.022 0.000 1.147 21 T CB -0.489 68.408 68.868 0.049 0.000 0.862 21 T HN 0.515 nan 8.240 nan 0.000 0.446 22 E N 1.129 121.290 120.200 -0.065 0.000 2.368 22 E HA 0.294 4.675 4.350 0.053 0.000 0.188 22 E C 1.552 177.818 176.600 -0.557 0.000 1.061 22 E CA 0.234 56.492 56.400 -0.237 0.000 0.933 22 E CB -0.290 29.356 29.700 -0.091 0.000 1.091 22 E HN 0.762 nan 8.360 nan 0.000 0.458 23 G N 1.285 109.898 108.800 -0.311 0.000 2.205 23 G HA2 -0.340 3.652 3.960 0.053 0.000 0.269 23 G HA3 -0.340 3.652 3.960 0.053 0.000 0.269 23 G C 0.175 174.834 174.900 -0.403 0.000 0.977 23 G CA 0.547 45.447 45.100 -0.334 0.000 0.652 23 G HN 0.295 nan 8.290 nan 0.000 0.539 24 Y N -0.226 119.956 120.300 -0.197 0.000 2.683 24 Y HA 0.382 4.963 4.550 0.052 0.000 0.340 24 Y C 1.176 176.872 175.900 -0.339 0.000 1.245 24 Y CA -0.692 57.273 58.100 -0.224 0.000 1.485 24 Y CB 0.049 38.440 38.460 -0.115 0.000 1.328 24 Y HN 0.200 nan 8.280 nan 0.000 0.603 25 Y N 1.026 121.383 120.300 0.096 0.000 2.442 25 Y HA 0.270 4.852 4.550 0.053 0.000 0.330 25 Y C 0.638 176.435 175.900 -0.172 0.000 1.129 25 Y CA 0.219 58.286 58.100 -0.054 0.000 1.365 25 Y CB 0.551 38.997 38.460 -0.022 0.000 1.233 25 Y HN 0.467 nan 8.280 nan 0.000 0.529 26 T N 4.745 119.137 114.554 -0.271 0.000 2.900 26 T HA 0.671 5.053 4.350 0.053 0.000 0.303 26 T C -1.367 173.013 174.700 -0.534 0.000 1.142 26 T CA -0.670 61.139 62.100 -0.485 0.000 1.007 26 T CB 1.764 70.206 68.868 -0.710 0.000 1.156 26 T HN 0.522 nan 8.240 nan 0.000 0.490 27 I N 0.406 120.914 120.570 -0.104 0.000 2.918 27 I HA 0.581 4.783 4.170 0.053 0.000 0.301 27 I C 0.503 176.792 176.117 0.286 0.000 1.312 27 I CA 0.233 61.611 61.300 0.130 0.000 1.007 27 I CB 1.698 39.775 38.000 0.128 0.000 1.281 27 I HN 0.925 nan 8.210 nan 0.000 0.440 28 G N 5.531 114.522 108.800 0.318 0.000 2.547 28 G HA2 -0.254 3.738 3.960 0.053 0.000 0.271 28 G HA3 -0.254 3.738 3.960 0.053 0.000 0.271 28 G C 0.194 175.292 174.900 0.329 0.000 1.209 28 G CA 0.109 45.386 45.100 0.295 0.000 0.959 28 G HN 0.707 nan 8.290 nan 0.000 0.563 29 I N 2.812 123.588 120.570 0.343 0.000 2.967 29 I HA 0.362 4.563 4.170 0.053 0.000 0.284 29 I C 1.613 178.000 176.117 0.450 0.000 1.145 29 I CA 1.059 62.551 61.300 0.321 0.000 1.704 29 I CB -1.333 36.802 38.000 0.225 0.000 1.385 29 I HN 1.921 nan 8.210 nan 0.000 0.673 30 G N 2.234 111.273 108.800 0.399 0.000 2.303 30 G HA2 -0.289 3.703 3.960 0.053 0.000 0.260 30 G HA3 -0.289 3.703 3.960 0.053 0.000 0.260 30 G C -0.075 174.962 174.900 0.229 0.000 1.106 30 G CA -0.274 45.023 45.100 0.328 0.000 0.900 30 G HN 0.741 nan 8.290 nan 0.000 0.495 31 H N -0.026 119.133 119.070 0.147 0.000 2.705 31 H HA 0.590 5.178 4.556 0.053 0.000 0.291 31 H C 0.690 176.019 175.328 0.001 0.000 1.085 31 H CA -0.744 55.348 56.048 0.073 0.000 1.357 31 H CB 0.693 30.511 29.762 0.092 0.000 1.419 31 H HN 0.442 nan 8.280 nan 0.000 0.462 32 L N 6.335 127.241 121.223 -0.528 0.000 2.410 32 L HA 0.062 4.434 4.340 0.053 0.000 0.273 32 L C 0.099 176.737 176.870 -0.387 0.000 1.152 32 L CA -0.080 54.539 54.840 -0.368 0.000 0.855 32 L CB 0.416 42.277 42.059 -0.330 0.000 1.129 32 L HN 0.845 nan 8.230 nan 0.000 0.463 33 L N 3.274 124.428 121.223 -0.113 0.000 2.269 33 L HA 0.227 4.598 4.340 0.053 0.000 0.200 33 L C 0.877 177.738 176.870 -0.015 0.000 1.069 33 L CA 0.532 55.372 54.840 0.000 0.000 0.804 33 L CB 0.296 42.404 42.059 0.081 0.000 0.987 33 L HN 0.728 nan 8.230 nan 0.000 0.468 34 T N -1.748 112.812 114.554 0.010 0.000 2.693 34 T HA 0.270 4.652 4.350 0.053 0.000 0.304 34 T C -0.832 173.885 174.700 0.028 0.000 1.471 34 T CA -0.551 61.555 62.100 0.010 0.000 0.993 34 T CB 1.613 70.508 68.868 0.045 0.000 1.554 34 T HN 0.026 nan 8.240 nan 0.000 0.496 35 K N 0.571 120.990 120.400 0.032 0.000 2.438 35 K HA 0.272 4.624 4.320 0.053 0.000 0.206 35 K C 0.301 177.042 176.600 0.234 0.000 1.081 35 K CA -0.215 56.145 56.287 0.122 0.000 1.053 35 K CB 0.850 33.282 32.500 -0.113 0.000 0.908 35 K HN 0.582 nan 8.250 nan 0.000 0.556 36 S N 1.107 116.908 115.700 0.168 0.000 2.584 36 S HA 0.232 4.734 4.470 0.053 0.000 0.273 36 S C -1.982 172.745 174.600 0.213 0.000 1.311 36 S CA -1.110 57.178 58.200 0.146 0.000 1.034 36 S CB 1.012 64.263 63.200 0.085 0.000 0.939 36 S HN -0.165 nan 8.310 nan 0.000 0.513 37 P HA 0.024 nan 4.420 nan 0.000 0.234 37 P C 0.695 178.149 177.300 0.257 0.000 1.167 37 P CA 0.516 63.740 63.100 0.207 0.000 0.763 37 P CB -0.209 31.557 31.700 0.110 0.000 0.835 38 S N -0.033 115.755 115.700 0.147 0.000 2.596 38 S HA 0.134 4.636 4.470 0.053 0.000 0.260 38 S C 0.829 175.365 174.600 -0.106 0.000 1.336 38 S CA -0.401 57.825 58.200 0.044 0.000 0.993 38 S CB 0.358 63.548 63.200 -0.015 0.000 0.923 38 S HN -0.013 nan 8.310 nan 0.000 0.567 39 L N 1.872 122.953 121.223 -0.238 0.000 2.717 39 L HA 0.394 4.765 4.340 0.053 0.000 0.239 39 L C 1.698 178.390 176.870 -0.297 0.000 1.086 39 L CA 0.873 55.395 54.840 -0.530 0.000 0.897 39 L CB -1.121 40.764 42.059 -0.289 0.000 1.214 39 L HN 0.866 nan 8.230 nan 0.000 0.508 40 N N 0.916 119.523 118.700 -0.155 0.000 2.120 40 N HA -0.182 4.589 4.740 0.053 0.000 0.188 40 N C 1.605 177.055 175.510 -0.100 0.000 1.024 40 N CA 1.688 54.678 53.050 -0.099 0.000 0.852 40 N CB 0.232 38.688 38.487 -0.053 0.000 1.003 40 N HN 0.528 nan 8.380 nan 0.000 0.424 41 A N 1.051 123.809 122.820 -0.104 0.000 1.840 41 A HA 0.157 4.509 4.320 0.053 0.000 0.214 41 A C 2.494 180.019 177.584 -0.099 0.000 1.198 41 A CA 1.844 53.835 52.037 -0.076 0.000 0.608 41 A CB -1.265 17.709 19.000 -0.043 0.000 0.839 41 A HN 0.418 nan 8.150 nan 0.000 0.443 42 A N -0.182 122.534 122.820 -0.173 0.000 1.940 42 A HA -0.293 4.058 4.320 0.053 0.000 0.221 42 A C 2.105 179.611 177.584 -0.130 0.000 1.190 42 A CA 2.406 54.336 52.037 -0.178 0.000 0.647 42 A CB -0.584 18.168 19.000 -0.413 0.000 0.821 42 A HN 0.563 nan 8.150 nan 0.000 0.457 43 K N -0.654 119.649 120.400 -0.162 0.000 1.978 43 K HA -0.158 4.194 4.320 0.053 0.000 0.214 43 K C 2.571 179.138 176.600 -0.056 0.000 1.049 43 K CA 1.705 57.934 56.287 -0.096 0.000 0.939 43 K CB -0.341 32.103 32.500 -0.095 0.000 0.721 43 K HN 0.515 nan 8.250 nan 0.000 0.441 44 S N 0.734 116.402 115.700 -0.054 0.000 2.387 44 S HA -0.217 4.284 4.470 0.053 0.000 0.230 44 S C 1.875 176.461 174.600 -0.022 0.000 1.035 44 S CA 1.508 59.688 58.200 -0.034 0.000 1.014 44 S CB -0.282 62.898 63.200 -0.032 0.000 0.836 44 S HN 0.206 nan 8.310 nan 0.000 0.466 45 E N 0.882 121.069 120.200 -0.023 0.000 2.051 45 E HA -0.078 4.304 4.350 0.053 0.000 0.192 45 E C 2.011 178.616 176.600 0.008 0.000 0.991 45 E CA 1.040 57.438 56.400 -0.002 0.000 0.799 45 E CB -0.863 28.840 29.700 0.005 0.000 0.748 45 E HN 0.506 nan 8.360 nan 0.000 0.449 46 L N 2.003 123.227 121.223 0.003 0.000 1.944 46 L HA -0.230 4.142 4.340 0.053 0.000 0.218 46 L C 1.573 178.437 176.870 -0.009 0.000 1.075 46 L CA 2.205 57.047 54.840 0.004 0.000 0.767 46 L CB -1.130 40.929 42.059 0.001 0.000 0.890 46 L HN -0.005 nan 8.230 nan 0.000 0.434 47 D N -0.285 120.107 120.400 -0.012 0.000 2.200 47 D HA -0.249 4.423 4.640 0.053 0.000 0.192 47 D C 2.117 178.409 176.300 -0.013 0.000 1.008 47 D CA 1.869 55.861 54.000 -0.013 0.000 0.872 47 D CB -0.111 40.681 40.800 -0.014 0.000 0.923 47 D HN 0.514 nan 8.370 nan 0.000 0.447 48 K N 0.339 120.732 120.400 -0.012 0.000 1.991 48 K HA 0.062 4.414 4.320 0.053 0.000 0.207 48 K C 2.284 178.875 176.600 -0.015 0.000 1.045 48 K CA 1.004 57.285 56.287 -0.011 0.000 0.937 48 K CB -0.265 32.231 32.500 -0.007 0.000 0.720 48 K HN 0.051 nan 8.250 nan 0.000 0.438 49 A N 1.840 124.651 122.820 -0.014 0.000 2.009 49 A HA -0.220 4.132 4.320 0.053 0.000 0.222 49 A C 2.181 179.731 177.584 -0.056 0.000 1.175 49 A CA 2.297 54.315 52.037 -0.032 0.000 0.651 49 A CB -0.685 18.296 19.000 -0.032 0.000 0.815 49 A HN 0.538 nan 8.150 nan 0.000 0.459 50 I N -5.673 114.871 120.570 -0.043 0.000 3.718 50 I HA 0.559 4.760 4.170 0.053 0.000 0.297 50 I C 1.023 177.123 176.117 -0.027 0.000 1.220 50 I CA 0.852 62.127 61.300 -0.041 0.000 1.381 50 I CB 0.044 38.024 38.000 -0.034 0.000 1.238 50 I HN 0.705 nan 8.210 nan 0.000 0.448 51 G N 2.776 111.563 108.800 -0.021 0.000 2.894 51 G HA2 0.023 4.015 3.960 0.053 0.000 0.263 51 G HA3 0.023 4.015 3.960 0.053 0.000 0.263 51 G C -0.201 174.691 174.900 -0.013 0.000 1.013 51 G CA -0.053 45.038 45.100 -0.016 0.000 1.226 51 G HN 1.065 nan 8.290 nan 0.000 0.563 52 R N -0.821 119.672 120.500 -0.011 0.000 3.966 52 R HA -0.036 4.335 4.340 0.053 0.000 0.253 52 R C -0.442 175.853 176.300 -0.008 0.000 0.919 52 R CA -0.297 55.797 56.100 -0.009 0.000 0.828 52 R CB -0.670 29.625 30.300 -0.008 0.000 1.390 52 R HN 0.888 nan 8.270 nan 0.000 0.524 53 N N 0.702 119.399 118.700 -0.006 0.000 2.598 53 N HA 0.118 4.890 4.740 0.053 0.000 0.300 53 N C 0.367 175.875 175.510 -0.003 0.000 1.224 53 N CA -0.186 52.861 53.050 -0.005 0.000 1.125 53 N CB 0.287 38.772 38.487 -0.004 0.000 1.468 53 N HN 0.464 nan 8.380 nan 0.000 0.504 54 C N 0.839 120.137 119.300 -0.003 0.000 2.518 54 C HA 0.084 4.576 4.460 0.053 0.000 0.279 54 C C 1.409 176.401 174.990 0.004 0.000 1.279 54 C CA 0.137 59.156 59.018 0.002 0.000 1.703 54 C CB -1.109 26.632 27.740 0.002 0.000 2.072 54 C HN 0.954 nan 8.230 nan 0.000 0.487 55 N N -0.360 118.340 118.700 -0.000 0.000 2.815 55 N HA -0.134 4.638 4.740 0.053 0.000 0.248 55 N C 0.506 176.019 175.510 0.005 0.000 1.110 55 N CA 1.406 54.455 53.050 -0.001 0.000 0.699 55 N CB -1.422 37.066 38.487 0.002 0.000 1.040 55 N HN 0.985 nan 8.380 nan 0.000 0.555 56 G N -1.672 107.132 108.800 0.006 0.000 2.182 56 G HA2 -0.175 3.817 3.960 0.053 0.000 0.248 56 G HA3 -0.175 3.817 3.960 0.053 0.000 0.248 56 G C -0.329 174.597 174.900 0.043 0.000 1.042 56 G CA 0.325 45.437 45.100 0.019 0.000 0.775 56 G HN 1.075 nan 8.290 nan 0.000 0.501 57 V N 0.130 120.067 119.914 0.038 0.000 2.697 57 V HA 0.676 4.828 4.120 0.053 0.000 0.300 57 V C 0.471 176.588 176.094 0.039 0.000 1.115 57 V CA -0.464 61.865 62.300 0.047 0.000 0.912 57 V CB 1.498 33.346 31.823 0.042 0.000 1.024 57 V HN 0.707 nan 8.190 nan 0.000 0.431 58 I N 1.119 121.718 120.570 0.049 0.000 4.030 58 I HA 0.967 5.169 4.170 0.053 0.000 0.248 58 I C 0.296 176.434 176.117 0.035 0.000 1.284 58 I CA -0.696 60.626 61.300 0.037 0.000 1.223 58 I CB 1.969 39.991 38.000 0.036 0.000 1.446 58 I HN 0.636 nan 8.210 nan 0.000 0.519 59 T N -1.610 112.962 114.554 0.029 0.000 2.876 59 T HA 0.353 4.735 4.350 0.053 0.000 0.289 59 T C 0.571 175.290 174.700 0.031 0.000 1.014 59 T CA -0.777 61.337 62.100 0.025 0.000 0.986 59 T CB 1.808 70.682 68.868 0.011 0.000 1.021 59 T HN 0.683 nan 8.240 nan 0.000 0.458 60 K N 1.439 121.861 120.400 0.037 0.000 2.107 60 K HA -0.194 4.158 4.320 0.053 0.000 0.211 60 K C 1.230 177.838 176.600 0.014 0.000 1.049 60 K CA 2.345 58.663 56.287 0.052 0.000 0.927 60 K CB -0.210 32.317 32.500 0.044 0.000 0.714 60 K HN 0.710 nan 8.250 nan 0.000 0.452 61 D N 0.107 120.495 120.400 -0.020 0.000 2.103 61 D HA -0.116 4.556 4.640 0.053 0.000 0.199 61 D C 1.835 178.102 176.300 -0.055 0.000 0.978 61 D CA 0.813 54.773 54.000 -0.067 0.000 0.829 61 D CB -0.079 40.687 40.800 -0.058 0.000 0.981 61 D HN 0.309 nan 8.370 nan 0.000 0.464 62 E N 0.936 121.123 120.200 -0.020 0.000 2.108 62 E HA -0.243 4.139 4.350 0.053 0.000 0.203 62 E C 2.062 178.662 176.600 0.000 0.000 1.022 62 E CA 1.551 57.943 56.400 -0.013 0.000 0.823 62 E CB -0.052 29.648 29.700 -0.001 0.000 0.744 62 E HN 0.206 nan 8.360 nan 0.000 0.456 63 A N 0.818 123.662 122.820 0.040 0.000 1.858 63 A HA -0.279 4.073 4.320 0.053 0.000 0.216 63 A C 2.053 179.719 177.584 0.136 0.000 1.190 63 A CA 1.755 53.862 52.037 0.116 0.000 0.617 63 A CB -0.659 18.455 19.000 0.190 0.000 0.827 63 A HN 0.310 nan 8.150 nan 0.000 0.443 64 E N -0.234 119.946 120.200 -0.034 0.000 2.169 64 E HA -0.347 4.035 4.350 0.053 0.000 0.202 64 E C 1.987 178.549 176.600 -0.063 0.000 1.016 64 E CA 2.006 58.187 56.400 -0.366 0.000 0.817 64 E CB -0.073 29.219 29.700 -0.680 0.000 0.736 64 E HN 0.524 nan 8.360 nan 0.000 0.462 65 K N 0.696 121.072 120.400 -0.039 0.000 2.001 65 K HA -0.137 4.215 4.320 0.053 0.000 0.208 65 K C 1.997 178.610 176.600 0.021 0.000 1.048 65 K CA 1.453 57.730 56.287 -0.017 0.000 0.932 65 K CB -0.663 31.814 32.500 -0.038 0.000 0.715 65 K HN 0.212 nan 8.250 nan 0.000 0.437 66 L N -0.022 121.217 121.223 0.026 0.000 1.970 66 L HA -0.128 4.244 4.340 0.053 0.000 0.212 66 L C 2.389 179.343 176.870 0.140 0.000 1.071 66 L CA 1.790 56.625 54.840 -0.007 0.000 0.751 66 L CB -0.601 41.410 42.059 -0.079 0.000 0.889 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.145 121.179 119.950 0.141 0.000 2.063 67 F HA -0.350 4.209 4.527 0.053 0.000 0.298 67 F C 2.188 178.111 175.800 0.204 0.000 1.109 67 F CA 2.381 60.537 58.000 0.260 0.000 1.212 67 F CB -0.563 38.678 39.000 0.402 0.000 0.973 67 F HN 0.125 nan 8.300 nan 0.000 0.480 68 N N -0.228 118.550 118.700 0.130 0.000 2.094 68 N HA -0.265 4.507 4.740 0.053 0.000 0.191 68 N C 1.726 177.196 175.510 -0.066 0.000 1.023 68 N CA 1.891 54.944 53.050 0.004 0.000 0.857 68 N CB -0.278 38.237 38.487 0.047 0.000 1.013 68 N HN 0.550 nan 8.380 nan 0.000 0.426 69 Q N 0.016 119.803 119.800 -0.023 0.000 2.224 69 Q HA -0.111 4.261 4.340 0.053 0.000 0.203 69 Q C 0.721 176.707 176.000 -0.023 0.000 0.970 69 Q CA 0.903 56.696 55.803 -0.016 0.000 0.865 69 Q CB 0.086 28.825 28.738 0.002 0.000 0.922 69 Q HN 0.532 nan 8.270 nan 0.000 0.445 70 D N 0.337 120.717 120.400 -0.033 0.000 2.183 70 D HA -0.062 4.609 4.640 0.053 0.000 0.205 70 D C 2.073 178.342 176.300 -0.051 0.000 0.962 70 D CA 0.609 54.586 54.000 -0.039 0.000 0.849 70 D CB -0.012 40.782 40.800 -0.009 0.000 0.978 70 D HN 0.036 nan 8.370 nan 0.000 0.488 71 V N 2.010 121.848 119.914 -0.127 0.000 2.332 71 V HA -0.251 3.901 4.120 0.053 0.000 0.248 71 V C 1.763 177.842 176.094 -0.024 0.000 1.055 71 V CA 1.878 64.136 62.300 -0.070 0.000 1.038 71 V CB -0.515 31.156 31.823 -0.253 0.000 0.651 71 V HN 0.022 nan 8.190 nan 0.000 0.450 72 D N 0.748 121.122 120.400 -0.045 0.000 2.092 72 D HA -0.145 4.527 4.640 0.053 0.000 0.193 72 D C 2.232 178.510 176.300 -0.036 0.000 0.994 72 D CA 1.710 55.694 54.000 -0.026 0.000 0.828 72 D CB -0.550 40.237 40.800 -0.022 0.000 0.963 72 D HN 0.432 nan 8.370 nan 0.000 0.450 73 A N 0.936 123.728 122.820 -0.047 0.000 1.908 73 A HA -0.091 4.260 4.320 0.053 0.000 0.218 73 A C 2.273 179.809 177.584 -0.079 0.000 1.181 73 A CA 2.405 54.404 52.037 -0.064 0.000 0.627 73 A CB -1.003 17.950 19.000 -0.079 0.000 0.818 73 A HN 0.239 nan 8.150 nan 0.000 0.445 74 A N -0.503 122.278 122.820 -0.065 0.000 1.849 74 A HA -0.116 4.236 4.320 0.053 0.000 0.217 74 A C 2.262 179.791 177.584 -0.092 0.000 1.202 74 A CA 2.164 54.169 52.037 -0.053 0.000 0.629 74 A CB -1.268 17.785 19.000 0.090 0.000 0.834 74 A HN 0.482 nan 8.150 nan 0.000 0.447 75 V N -0.172 119.683 119.914 -0.098 0.000 2.255 75 V HA -0.309 3.842 4.120 0.053 0.000 0.247 75 V C 2.680 178.659 176.094 -0.191 0.000 1.051 75 V CA 2.454 64.634 62.300 -0.199 0.000 1.018 75 V CB -0.818 30.950 31.823 -0.093 0.000 0.641 75 V HN 0.546 nan 8.190 nan 0.000 0.445 76 R N -0.315 120.122 120.500 -0.105 0.000 2.117 76 R HA -0.174 4.198 4.340 0.053 0.000 0.243 76 R C 2.379 178.624 176.300 -0.091 0.000 1.143 76 R CA 1.620 57.673 56.100 -0.079 0.000 0.968 76 R CB -0.808 29.461 30.300 -0.052 0.000 0.863 76 R HN 0.638 nan 8.270 nan 0.000 0.444 77 G N 0.941 109.680 108.800 -0.101 0.000 2.433 77 G HA2 -0.240 3.752 3.960 0.053 0.000 0.216 77 G HA3 -0.240 3.752 3.960 0.053 0.000 0.216 77 G C 1.429 176.263 174.900 -0.109 0.000 1.186 77 G CA 0.712 45.756 45.100 -0.093 0.000 0.779 77 G HN 0.189 nan 8.290 nan 0.000 0.543 78 I N 0.791 121.262 120.570 -0.164 0.000 2.145 78 I HA -0.270 3.932 4.170 0.053 0.000 0.244 78 I C 2.664 178.685 176.117 -0.160 0.000 1.075 78 I CA 1.169 62.346 61.300 -0.205 0.000 1.332 78 I CB -0.290 37.466 38.000 -0.407 0.000 1.033 78 I HN 0.144 nan 8.210 nan 0.000 0.410 79 L N -0.342 120.779 121.223 -0.169 0.000 2.201 79 L HA -0.129 4.243 4.340 0.053 0.000 0.212 79 L C 2.446 179.292 176.870 -0.040 0.000 1.105 79 L CA 1.108 55.904 54.840 -0.074 0.000 0.775 79 L CB -0.580 41.451 42.059 -0.046 0.000 0.913 79 L HN 0.086 nan 8.230 nan 0.000 0.440 80 R N -0.224 120.244 120.500 -0.054 0.000 2.240 80 R HA 0.036 4.408 4.340 0.053 0.000 0.203 80 R C 0.679 176.962 176.300 -0.029 0.000 1.011 80 R CA 0.021 56.099 56.100 -0.036 0.000 1.007 80 R CB -0.013 30.263 30.300 -0.040 0.000 0.911 80 R HN 0.204 nan 8.270 nan 0.000 0.468 81 N N 0.156 118.836 118.700 -0.034 0.000 2.419 81 N HA 0.090 4.862 4.740 0.053 0.000 0.264 81 N C 0.029 175.536 175.510 -0.004 0.000 1.031 81 N CA -0.001 53.037 53.050 -0.020 0.000 0.951 81 N CB 1.738 40.210 38.487 -0.026 0.000 1.101 81 N HN 0.070 nan 8.380 nan 0.000 0.488 82 A N 4.081 126.902 122.820 0.002 0.000 2.167 82 A HA -0.026 4.326 4.320 0.053 0.000 0.214 82 A C 1.498 179.093 177.584 0.019 0.000 1.151 82 A CA 0.905 52.949 52.037 0.011 0.000 0.735 82 A CB 0.013 19.018 19.000 0.009 0.000 0.802 82 A HN 0.781 nan 8.150 nan 0.000 0.467 83 K N -0.756 119.656 120.400 0.019 0.000 2.308 83 K HA 0.303 4.654 4.320 0.053 0.000 0.197 83 K C 1.460 178.083 176.600 0.038 0.000 1.049 83 K CA 0.194 56.498 56.287 0.028 0.000 0.991 83 K CB -0.050 32.466 32.500 0.028 0.000 0.836 83 K HN 0.347 nan 8.250 nan 0.000 0.500 84 L N 1.573 122.816 121.223 0.033 0.000 2.071 84 L HA -0.041 4.330 4.340 0.053 0.000 0.201 84 L C 2.542 179.461 176.870 0.083 0.000 1.076 84 L CA 0.996 55.864 54.840 0.047 0.000 0.755 84 L CB -0.308 41.758 42.059 0.011 0.000 0.915 84 L HN 0.098 nan 8.230 nan 0.000 0.445 85 K N -0.000 120.435 120.400 0.060 0.000 2.044 85 K HA -0.256 4.096 4.320 0.053 0.000 0.224 85 K C -0.468 176.211 176.600 0.131 0.000 1.056 85 K CA 2.626 58.970 56.287 0.096 0.000 0.962 85 K CB -1.245 31.288 32.500 0.055 0.000 0.730 85 K HN 0.225 nan 8.250 nan 0.000 0.453 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.542 178.892 177.300 0.083 0.000 1.148 86 P CA 1.140 64.284 63.100 0.073 0.000 0.822 86 P CB 0.010 31.738 31.700 0.046 0.000 0.784 87 V N -1.460 118.514 119.914 0.100 0.000 2.407 87 V HA -0.209 3.943 4.120 0.053 0.000 0.245 87 V C 2.477 178.657 176.094 0.142 0.000 1.041 87 V CA 1.244 63.604 62.300 0.100 0.000 1.040 87 V CB -1.364 30.508 31.823 0.082 0.000 0.671 87 V HN -0.051 nan 8.190 nan 0.000 0.455 88 Y N 1.815 122.147 120.300 0.052 0.000 2.053 88 Y HA -0.327 4.242 4.550 0.030 0.000 0.277 88 Y C 2.474 178.411 175.900 0.061 0.000 1.159 88 Y CA 2.221 60.357 58.100 0.061 0.000 1.125 88 Y CB -0.527 37.962 38.460 0.049 0.000 0.969 88 Y HN 0.340 nan 8.280 nan 0.000 0.492 89 D N -0.688 119.781 120.400 0.115 0.000 2.133 89 D HA -0.247 4.425 4.640 0.053 0.000 0.192 89 D C 2.419 178.706 176.300 -0.021 0.000 1.001 89 D CA 2.030 56.045 54.000 0.026 0.000 0.844 89 D CB -0.823 40.023 40.800 0.076 0.000 0.944 89 D HN 0.454 nan 8.370 nan 0.000 0.447 90 S N -0.141 115.569 115.700 0.018 0.000 2.474 90 S HA -0.081 4.421 4.470 0.053 0.000 0.235 90 S C 1.011 175.645 174.600 0.057 0.000 0.997 90 S CA 0.044 58.264 58.200 0.033 0.000 0.949 90 S CB -0.260 62.966 63.200 0.044 0.000 0.766 90 S HN 0.126 nan 8.310 nan 0.000 0.517 91 L N 3.427 124.653 121.223 0.005 0.000 2.349 91 L HA 0.309 4.681 4.340 0.053 0.000 0.275 91 L C 0.417 177.246 176.870 -0.069 0.000 1.115 91 L CA -0.700 54.150 54.840 0.016 0.000 0.820 91 L CB 0.545 42.605 42.059 0.001 0.000 1.135 91 L HN 0.455 nan 8.230 nan 0.000 0.445 92 D N 2.330 122.711 120.400 -0.030 0.000 2.393 92 D HA 0.066 4.738 4.640 0.053 0.000 0.246 92 D C 0.885 177.111 176.300 -0.123 0.000 1.275 92 D CA -0.340 53.618 54.000 -0.070 0.000 0.979 92 D CB 1.097 41.864 40.800 -0.055 0.000 1.101 92 D HN 0.538 nan 8.370 nan 0.000 0.505 93 A N 0.080 122.838 122.820 -0.103 0.000 2.019 93 A HA -0.075 4.276 4.320 0.053 0.000 0.219 93 A C 2.083 179.609 177.584 -0.096 0.000 1.164 93 A CA 1.002 52.990 52.037 -0.081 0.000 0.644 93 A CB -0.496 18.489 19.000 -0.025 0.000 0.805 93 A HN 0.370 nan 8.150 nan 0.000 0.449 94 V N -0.925 118.862 119.914 -0.212 0.000 3.471 94 V HA -0.002 4.150 4.120 0.053 0.000 0.258 94 V C 2.275 178.098 176.094 -0.451 0.000 1.192 94 V CA 0.855 62.896 62.300 -0.431 0.000 1.116 94 V CB -0.478 30.868 31.823 -0.796 0.000 0.792 94 V HN 0.514 nan 8.190 nan 0.000 0.459 95 R N 0.233 120.559 120.500 -0.291 0.000 2.127 95 R HA 0.062 4.434 4.340 0.053 0.000 0.217 95 R C 2.328 178.597 176.300 -0.053 0.000 1.074 95 R CA 0.582 56.569 56.100 -0.187 0.000 0.991 95 R CB -0.142 30.099 30.300 -0.099 0.000 0.895 95 R HN 0.473 nan 8.270 nan 0.000 0.450 96 R N 0.085 120.541 120.500 -0.073 0.000 2.148 96 R HA -0.037 4.335 4.340 0.053 0.000 0.227 96 R C 2.170 178.539 176.300 0.115 0.000 1.103 96 R CA 1.032 57.135 56.100 0.005 0.000 0.983 96 R CB -0.580 29.609 30.300 -0.186 0.000 0.874 96 R HN 0.166 nan 8.270 nan 0.000 0.451 97 C N 0.951 120.262 119.300 0.018 0.000 2.429 97 C HA -0.060 4.432 4.460 0.053 0.000 0.277 97 C C 3.070 178.037 174.990 -0.039 0.000 1.262 97 C CA 1.009 60.059 59.018 0.053 0.000 1.733 97 C CB -0.876 26.932 27.740 0.114 0.000 2.010 97 C HN 0.633 nan 8.230 nan 0.000 0.483 98 A N -0.161 122.527 122.820 -0.220 0.000 1.841 98 A HA -0.119 4.233 4.320 0.053 0.000 0.214 98 A C 2.018 179.484 177.584 -0.197 0.000 1.195 98 A CA 1.575 53.363 52.037 -0.415 0.000 0.611 98 A CB -0.890 17.410 19.000 -1.167 0.000 0.835 98 A HN 0.457 nan 8.150 nan 0.000 0.443 99 L N -0.061 121.169 121.223 0.012 0.000 2.010 99 L HA -0.260 4.111 4.340 0.053 0.000 0.219 99 L C 2.397 179.344 176.870 0.128 0.000 1.077 99 L CA 2.168 57.133 54.840 0.208 0.000 0.773 99 L CB -0.371 41.887 42.059 0.333 0.000 0.892 99 L HN 0.491 nan 8.230 nan 0.000 0.436 100 I N -0.771 119.884 120.570 0.142 0.000 2.127 100 I HA -0.362 3.840 4.170 0.053 0.000 0.241 100 I C 2.360 178.565 176.117 0.146 0.000 1.075 100 I CA 1.595 62.985 61.300 0.149 0.000 1.334 100 I CB -0.567 37.525 38.000 0.152 0.000 1.040 100 I HN 0.453 nan 8.210 nan 0.000 0.405 101 N N 1.090 119.814 118.700 0.041 0.000 2.091 101 N HA -0.243 4.529 4.740 0.053 0.000 0.193 101 N C 1.856 177.418 175.510 0.088 0.000 1.021 101 N CA 1.949 55.011 53.050 0.019 0.000 0.862 101 N CB -0.177 38.291 38.487 -0.031 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.429 102 M N -0.596 119.016 119.600 0.020 0.000 2.059 102 M HA -0.145 4.366 4.480 0.053 0.000 0.259 102 M C 2.249 178.530 176.300 -0.032 0.000 1.072 102 M CA 1.190 56.432 55.300 -0.096 0.000 1.117 102 M CB -0.551 31.890 32.600 -0.265 0.000 1.320 102 M HN -0.045 nan 8.290 nan 0.000 0.408 103 V N 0.013 119.936 119.914 0.016 0.000 2.278 103 V HA -0.318 3.833 4.120 0.053 0.000 0.251 103 V C 2.155 178.308 176.094 0.098 0.000 1.062 103 V CA 2.122 64.444 62.300 0.037 0.000 1.038 103 V CB -0.594 31.255 31.823 0.043 0.000 0.646 103 V HN 0.330 nan 8.190 nan 0.000 0.447 104 F N -0.123 119.820 119.950 -0.011 0.000 2.202 104 F HA -0.224 4.328 4.527 0.042 0.000 0.301 104 F C 2.505 178.323 175.800 0.029 0.000 1.082 104 F CA 2.297 60.306 58.000 0.016 0.000 1.313 104 F CB -0.117 38.915 39.000 0.054 0.000 1.024 104 F HN 0.244 nan 8.300 nan 0.000 0.495 105 Q N 0.020 119.956 119.800 0.227 0.000 2.134 105 Q HA -0.103 4.269 4.340 0.053 0.000 0.195 105 Q C 1.681 177.730 176.000 0.081 0.000 0.958 105 Q CA 1.364 57.263 55.803 0.160 0.000 0.840 105 Q CB 0.035 28.868 28.738 0.158 0.000 0.918 105 Q HN 0.483 nan 8.270 nan 0.000 0.467 106 M N -1.072 118.540 119.600 0.021 0.000 2.596 106 M HA 0.416 4.928 4.480 0.053 0.000 0.364 106 M C 0.150 176.449 176.300 -0.000 0.000 1.158 106 M CA 0.302 55.606 55.300 0.008 0.000 0.940 106 M CB 1.114 33.697 32.600 -0.030 0.000 1.388 106 M HN 0.191 nan 8.290 nan 0.000 0.522 107 G N 1.642 110.436 108.800 -0.010 0.000 2.953 107 G HA2 -0.238 3.754 3.960 0.053 0.000 0.421 107 G HA3 -0.238 3.754 3.960 0.053 0.000 0.421 107 G C 0.032 174.919 174.900 -0.020 0.000 1.531 107 G CA 0.220 45.304 45.100 -0.028 0.000 0.971 107 G HN 0.669 nan 8.290 nan 0.000 0.558 108 E N -0.250 119.932 120.200 -0.030 0.000 2.033 108 E HA -0.196 4.186 4.350 0.053 0.000 0.199 108 E C 2.820 179.420 176.600 -0.000 0.000 1.011 108 E CA 2.129 58.515 56.400 -0.022 0.000 0.815 108 E CB -0.318 29.361 29.700 -0.034 0.000 0.755 108 E HN 0.635 nan 8.360 nan 0.000 0.451 109 T N 0.283 114.838 114.554 0.002 0.000 2.720 109 T HA -0.145 4.237 4.350 0.053 0.000 0.268 109 T C 1.905 176.629 174.700 0.040 0.000 1.037 109 T CA 1.208 63.318 62.100 0.016 0.000 1.144 109 T CB -0.718 68.155 68.868 0.008 0.000 0.864 109 T HN 0.401 nan 8.240 nan 0.000 0.444 110 G N 1.224 110.048 108.800 0.040 0.000 2.476 110 G HA2 -0.220 3.771 3.960 0.053 0.000 0.218 110 G HA3 -0.220 3.771 3.960 0.053 0.000 0.218 110 G C 1.695 176.690 174.900 0.157 0.000 1.164 110 G CA 1.166 46.310 45.100 0.074 0.000 0.768 110 G HN 0.451 nan 8.290 nan 0.000 0.560 111 V N 1.553 121.521 119.914 0.091 0.000 2.307 111 V HA -0.060 4.092 4.120 0.053 0.000 0.245 111 V C 3.311 179.519 176.094 0.191 0.000 1.045 111 V CA 1.823 64.169 62.300 0.078 0.000 1.024 111 V CB -0.985 30.804 31.823 -0.056 0.000 0.651 111 V HN 0.476 nan 8.190 nan 0.000 0.449 112 A N 0.598 123.483 122.820 0.108 0.000 2.148 112 A HA -0.147 4.205 4.320 0.053 0.000 0.222 112 A C 2.198 179.850 177.584 0.114 0.000 1.161 112 A CA 1.769 53.860 52.037 0.091 0.000 0.662 112 A CB -0.949 18.080 19.000 0.048 0.000 0.799 112 A HN 0.591 nan 8.150 nan 0.000 0.466 113 G N -2.172 106.719 108.800 0.152 0.000 2.712 113 G HA2 0.132 4.123 3.960 0.053 0.000 0.212 113 G HA3 0.132 4.123 3.960 0.053 0.000 0.212 113 G C 0.588 175.518 174.900 0.050 0.000 1.142 113 G CA 0.069 45.210 45.100 0.068 0.000 0.789 113 G HN 0.423 nan 8.290 nan 0.000 0.535 114 F N 2.293 122.241 119.950 -0.003 0.000 2.740 114 F HA 0.178 4.713 4.527 0.013 0.000 0.294 114 F C 2.172 177.977 175.800 0.008 0.000 1.225 114 F CA -0.124 57.882 58.000 0.010 0.000 1.426 114 F CB -0.869 38.134 39.000 0.006 0.000 1.021 114 F HN -0.046 nan 8.300 nan 0.000 0.508 115 T N 0.056 114.685 114.554 0.125 0.000 2.481 115 T HA -0.442 3.940 4.350 0.053 0.000 0.229 115 T C 1.817 176.559 174.700 0.070 0.000 1.382 115 T CA 2.615 64.759 62.100 0.074 0.000 1.082 115 T CB -0.698 68.192 68.868 0.036 0.000 0.821 115 T HN 0.497 nan 8.240 nan 0.000 0.457 116 N N 0.078 118.818 118.700 0.067 0.000 2.120 116 N HA -0.054 4.718 4.740 0.053 0.000 0.188 116 N C 2.211 177.762 175.510 0.069 0.000 1.024 116 N CA 1.108 54.191 53.050 0.056 0.000 0.852 116 N CB -0.220 38.296 38.487 0.049 0.000 1.003 116 N HN 0.230 nan 8.380 nan 0.000 0.424 117 S N 0.585 116.359 115.700 0.123 0.000 2.356 117 S HA -0.006 4.496 4.470 0.053 0.000 0.223 117 S C 1.846 176.464 174.600 0.031 0.000 1.032 117 S CA 0.853 59.126 58.200 0.120 0.000 1.005 117 S CB -0.195 63.168 63.200 0.272 0.000 0.867 117 S HN 0.173 nan 8.310 nan 0.000 0.449 118 L N 0.889 122.140 121.223 0.048 0.000 1.994 118 L HA -0.129 4.243 4.340 0.053 0.000 0.208 118 L C 2.681 179.550 176.870 -0.002 0.000 1.071 118 L CA 1.540 56.383 54.840 0.005 0.000 0.745 118 L CB -0.619 41.460 42.059 0.034 0.000 0.892 118 L HN 0.217 nan 8.230 nan 0.000 0.431 119 R N -0.049 120.457 120.500 0.011 0.000 2.136 119 R HA -0.262 4.109 4.340 0.053 0.000 0.242 119 R C 2.240 178.523 176.300 -0.028 0.000 1.131 119 R CA 2.130 58.227 56.100 -0.005 0.000 0.937 119 R CB -0.698 29.603 30.300 0.002 0.000 0.863 119 R HN 0.292 nan 8.270 nan 0.000 0.435 120 M N 0.418 120.005 119.600 -0.021 0.000 2.346 120 M HA -0.168 4.344 4.480 0.053 0.000 0.263 120 M C 2.051 178.315 176.300 -0.060 0.000 1.064 120 M CA 1.378 56.653 55.300 -0.041 0.000 1.083 120 M CB -0.227 32.369 32.600 -0.007 0.000 1.399 120 M HN 0.178 nan 8.290 nan 0.000 0.435 121 L N -0.936 120.266 121.223 -0.034 0.000 2.209 121 L HA -0.133 4.239 4.340 0.053 0.000 0.207 121 L C 2.554 179.431 176.870 0.012 0.000 1.094 121 L CA 0.973 55.830 54.840 0.028 0.000 0.790 121 L CB -0.380 41.638 42.059 -0.068 0.000 0.932 121 L HN 0.348 nan 8.230 nan 0.000 0.447 122 Q N -0.342 119.439 119.800 -0.030 0.000 2.083 122 Q HA -0.152 4.220 4.340 0.053 0.000 0.198 122 Q C 1.753 177.682 176.000 -0.118 0.000 0.969 122 Q CA 0.923 56.703 55.803 -0.039 0.000 0.838 122 Q CB 0.280 29.008 28.738 -0.016 0.000 0.900 122 Q HN 0.429 nan 8.270 nan 0.000 0.436 123 Q N 0.619 120.330 119.800 -0.148 0.000 2.515 123 Q HA -0.062 4.310 4.340 0.053 0.000 0.214 123 Q C -0.375 175.399 176.000 -0.375 0.000 0.971 123 Q CA 0.514 56.199 55.803 -0.197 0.000 0.952 123 Q CB 0.012 28.661 28.738 -0.148 0.000 0.999 123 Q HN 0.343 nan 8.270 nan 0.000 0.524 124 K N 0.217 120.265 120.400 -0.586 0.000 3.035 124 K HA -0.218 4.134 4.320 0.053 0.000 0.262 124 K C 0.377 176.179 176.600 -1.328 0.000 1.024 124 K CA 0.504 55.933 56.287 -1.429 0.000 0.748 124 K CB -1.315 30.529 32.500 -1.094 0.000 1.247 124 K HN 0.053 nan 8.250 nan 0.000 0.482 125 R N 0.287 120.413 120.500 -0.623 0.000 2.541 125 R HA 0.056 4.428 4.340 0.053 0.000 0.245 125 R C 0.752 177.029 176.300 -0.038 0.000 1.154 125 R CA 0.255 56.188 56.100 -0.279 0.000 1.179 125 R CB -0.461 29.756 30.300 -0.138 0.000 1.189 125 R HN 0.413 nan 8.270 nan 0.000 0.526 126 W N -0.830 120.461 121.300 -0.015 0.000 2.058 126 W HA -0.425 4.255 4.660 0.033 0.000 0.318 126 W C 1.099 177.625 176.519 0.012 0.000 1.375 126 W CA 0.455 57.800 57.345 0.000 0.000 1.526 126 W CB -0.213 29.254 29.460 0.012 0.000 1.067 126 W HN 0.291 nan 8.180 nan 0.000 0.526 127 D N -1.240 119.288 120.400 0.212 0.000 2.490 127 D HA 0.064 4.736 4.640 0.053 0.000 0.244 127 D C 2.177 178.535 176.300 0.096 0.000 0.979 127 D CA 1.314 55.395 54.000 0.135 0.000 0.924 127 D CB -0.621 40.241 40.800 0.103 0.000 1.075 127 D HN 0.044 nan 8.370 nan 0.000 0.488 128 A N 0.787 123.649 122.820 0.070 0.000 2.067 128 A HA 0.162 4.513 4.320 0.053 0.000 0.217 128 A C 2.126 179.749 177.584 0.066 0.000 1.156 128 A CA 1.577 53.647 52.037 0.054 0.000 0.683 128 A CB -0.258 18.760 19.000 0.030 0.000 0.808 128 A HN 0.199 nan 8.150 nan 0.000 0.455 129 A N 0.054 122.921 122.820 0.078 0.000 1.872 129 A HA 0.258 4.610 4.320 0.053 0.000 0.214 129 A C 2.477 180.119 177.584 0.096 0.000 1.187 129 A CA 1.721 53.803 52.037 0.074 0.000 0.614 129 A CB -0.948 18.087 19.000 0.058 0.000 0.826 129 A HN 0.901 nan 8.150 nan 0.000 0.442 130 A N 0.049 122.942 122.820 0.122 0.000 1.877 130 A HA 0.170 4.522 4.320 0.053 0.000 0.216 130 A C 2.531 180.185 177.584 0.116 0.000 1.186 130 A CA 2.195 54.317 52.037 0.142 0.000 0.620 130 A CB -1.162 17.925 19.000 0.144 0.000 0.822 130 A HN 1.016 nan 8.150 nan 0.000 0.443 131 A N 0.027 122.903 122.820 0.093 0.000 1.841 131 A HA 0.079 4.431 4.320 0.053 0.000 0.216 131 A C 2.582 180.217 177.584 0.084 0.000 1.199 131 A CA 2.682 54.763 52.037 0.073 0.000 0.621 131 A CB -1.374 17.660 19.000 0.058 0.000 0.835 131 A HN 1.247 nan 8.150 nan 0.000 0.445 132 A N -0.473 122.402 122.820 0.092 0.000 1.927 132 A HA -0.178 4.173 4.320 0.053 0.000 0.220 132 A C 2.186 179.868 177.584 0.164 0.000 1.185 132 A CA 1.869 53.971 52.037 0.108 0.000 0.639 132 A CB -0.804 18.256 19.000 0.101 0.000 0.820 132 A HN 0.511 nan 8.150 nan 0.000 0.451 133 L N -0.809 120.538 121.223 0.206 0.000 2.079 133 L HA -0.250 4.122 4.340 0.053 0.000 0.210 133 L C 3.083 180.099 176.870 0.244 0.000 1.081 133 L CA 1.180 56.216 54.840 0.327 0.000 0.752 133 L CB -0.584 41.691 42.059 0.360 0.000 0.896 133 L HN 0.452 nan 8.230 nan 0.000 0.433 134 A N 0.212 123.102 122.820 0.116 0.000 1.892 134 A HA -0.246 4.106 4.320 0.053 0.000 0.218 134 A C 2.231 179.848 177.584 0.056 0.000 1.188 134 A CA 1.795 53.853 52.037 0.035 0.000 0.631 134 A CB -0.928 18.087 19.000 0.025 0.000 0.822 134 A HN 0.402 nan 8.150 nan 0.000 0.447 135 A N -0.922 121.949 122.820 0.086 0.000 2.207 135 A HA 0.485 4.837 4.320 0.053 0.000 0.205 135 A C 0.985 178.628 177.584 0.098 0.000 1.310 135 A CA 0.919 53.001 52.037 0.075 0.000 0.926 135 A CB -1.353 17.686 19.000 0.065 0.000 0.778 135 A HN 1.024 nan 8.150 nan 0.000 0.497 136 A N -1.701 121.209 122.820 0.151 0.000 2.263 136 A HA 0.768 5.120 4.320 0.053 0.000 0.318 136 A C 1.451 179.125 177.584 0.150 0.000 1.111 136 A CA 0.085 52.239 52.037 0.194 0.000 0.901 136 A CB 0.245 19.524 19.000 0.465 0.000 1.280 136 A HN 0.934 nan 8.150 nan 0.000 0.503 137 A N -0.834 122.083 122.820 0.162 0.000 1.840 137 A HA -0.010 4.342 4.320 0.053 0.000 0.214 137 A C 1.829 179.541 177.584 0.214 0.000 1.198 137 A CA 1.846 53.967 52.037 0.141 0.000 0.608 137 A CB -1.272 17.799 19.000 0.118 0.000 0.839 137 A HN 1.408 nan 8.150 nan 0.000 0.443 138 W N 1.093 122.473 121.300 0.134 0.000 2.269 138 W HA -0.391 4.328 4.660 0.099 0.000 0.336 138 W C 2.304 178.905 176.519 0.136 0.000 1.333 138 W CA 2.904 60.359 57.345 0.183 0.000 1.299 138 W CB -0.938 28.733 29.460 0.351 0.000 1.126 138 W HN 0.395 nan 8.180 nan 0.000 0.474 139 A N 0.311 123.012 122.820 -0.199 0.000 1.940 139 A HA 0.003 4.355 4.320 0.053 0.000 0.219 139 A C 2.203 179.685 177.584 -0.170 0.000 1.176 139 A CA 3.222 55.033 52.037 -0.376 0.000 0.631 139 A CB -1.546 17.316 19.000 -0.231 0.000 0.814 139 A HN 0.629 nan 8.150 nan 0.000 0.446 140 A N -0.099 122.695 122.820 -0.043 0.000 1.841 140 A HA 0.197 4.548 4.320 0.053 0.000 0.214 140 A C 2.557 180.143 177.584 0.002 0.000 1.195 140 A CA 2.218 54.249 52.037 -0.011 0.000 0.611 140 A CB -1.328 17.684 19.000 0.021 0.000 0.835 140 A HN 1.139 nan 8.150 nan 0.000 0.443 141 A N -0.498 122.352 122.820 0.050 0.000 1.863 141 A HA -0.105 4.246 4.320 0.053 0.000 0.218 141 A C 1.546 179.164 177.584 0.057 0.000 1.233 141 A CA 2.354 54.440 52.037 0.081 0.000 0.655 141 A CB -1.463 17.640 19.000 0.171 0.000 0.839 141 A HN 0.853 nan 8.150 nan 0.000 0.454 142 T N -2.590 111.995 114.554 0.051 0.000 3.332 142 T HA 0.495 4.877 4.350 0.053 0.000 0.385 142 T C -2.277 172.363 174.700 -0.100 0.000 1.695 142 T CA -1.323 60.795 62.100 0.031 0.000 1.397 142 T CB 1.402 70.370 68.868 0.166 0.000 1.100 142 T HN 0.174 nan 8.240 nan 0.000 0.669 143 P HA -0.081 nan 4.420 nan 0.000 0.215 143 P C 1.503 178.725 177.300 -0.130 0.000 1.157 143 P CA 1.052 64.071 63.100 -0.136 0.000 0.863 143 P CB 0.177 31.826 31.700 -0.085 0.000 0.787 144 N N -0.903 117.748 118.700 -0.082 0.000 2.216 144 N HA -0.105 4.667 4.740 0.053 0.000 0.183 144 N C 2.010 177.477 175.510 -0.073 0.000 1.017 144 N CA 0.689 53.693 53.050 -0.078 0.000 0.861 144 N CB -0.180 38.272 38.487 -0.057 0.000 0.986 144 N HN 0.109 nan 8.380 nan 0.000 0.428 145 R N 1.141 121.626 120.500 -0.025 0.000 2.062 145 R HA 0.017 4.389 4.340 0.053 0.000 0.229 145 R C 2.215 178.547 176.300 0.054 0.000 1.128 145 R CA 1.094 57.229 56.100 0.057 0.000 0.960 145 R CB -0.214 30.170 30.300 0.141 0.000 0.855 145 R HN 0.095 nan 8.270 nan 0.000 0.432 146 A N 1.517 124.267 122.820 -0.117 0.000 1.873 146 A HA -0.252 4.099 4.320 0.053 0.000 0.218 146 A C 2.073 179.486 177.584 -0.285 0.000 1.193 146 A CA 1.867 53.613 52.037 -0.485 0.000 0.629 146 A CB -0.500 17.735 19.000 -1.274 0.000 0.826 146 A HN 0.307 nan 8.150 nan 0.000 0.447 147 K N -0.841 119.428 120.400 -0.218 0.000 2.000 147 K HA -0.220 4.131 4.320 0.053 0.000 0.218 147 K C 2.383 178.940 176.600 -0.071 0.000 1.053 147 K CA 2.019 58.226 56.287 -0.133 0.000 0.946 147 K CB -0.268 32.160 32.500 -0.120 0.000 0.723 147 K HN 0.404 nan 8.250 nan 0.000 0.446 148 R N 0.138 120.580 120.500 -0.098 0.000 2.162 148 R HA -0.234 4.138 4.340 0.053 0.000 0.245 148 R C 2.258 178.622 176.300 0.108 0.000 1.129 148 R CA 2.266 58.289 56.100 -0.128 0.000 0.940 148 R CB -1.026 29.058 30.300 -0.359 0.000 0.875 148 R HN 0.102 nan 8.270 nan 0.000 0.437 149 V N 1.699 121.722 119.914 0.182 0.000 2.324 149 V HA -0.270 3.882 4.120 0.053 0.000 0.250 149 V C 2.243 178.381 176.094 0.072 0.000 1.060 149 V CA 2.101 64.486 62.300 0.142 0.000 1.042 149 V CB -0.517 31.496 31.823 0.317 0.000 0.650 149 V HN 0.351 nan 8.190 nan 0.000 0.450 150 I N -0.145 120.513 120.570 0.147 0.000 2.676 150 I HA -0.130 4.072 4.170 0.053 0.000 0.259 150 I C 2.214 178.407 176.117 0.127 0.000 1.194 150 I CA 1.433 62.856 61.300 0.205 0.000 1.473 150 I CB -0.881 37.215 38.000 0.161 0.000 1.096 150 I HN 0.299 nan 8.210 nan 0.000 0.443 151 T N -0.239 114.344 114.554 0.049 0.000 3.023 151 T HA -0.059 4.323 4.350 0.053 0.000 0.266 151 T C 1.910 176.602 174.700 -0.014 0.000 1.093 151 T CA 1.291 63.402 62.100 0.018 0.000 1.129 151 T CB -0.216 68.647 68.868 -0.009 0.000 0.899 151 T HN 0.309 nan 8.240 nan 0.000 0.491 152 T N 1.528 116.059 114.554 -0.038 0.000 2.904 152 T HA 0.057 4.439 4.350 0.053 0.000 0.267 152 T C 1.078 175.640 174.700 -0.229 0.000 1.059 152 T CA 0.757 62.746 62.100 -0.185 0.000 1.137 152 T CB -0.279 68.429 68.868 -0.267 0.000 0.879 152 T HN 0.274 nan 8.240 nan 0.000 0.467 153 F N 0.714 120.569 119.950 -0.158 0.000 2.776 153 F HA 0.386 4.944 4.527 0.053 0.000 0.300 153 F C 2.190 177.840 175.800 -0.250 0.000 1.116 153 F CA -0.543 57.324 58.000 -0.222 0.000 1.375 153 F CB -0.128 38.843 39.000 -0.047 0.000 1.109 153 F HN -0.039 nan 8.300 nan 0.000 0.585 154 R N -0.485 120.025 120.500 0.016 0.000 2.062 154 R HA -0.039 4.333 4.340 0.053 0.000 0.218 154 R C 2.356 178.583 176.300 -0.122 0.000 1.161 154 R CA 1.779 57.883 56.100 0.006 0.000 0.994 154 R CB -0.320 30.006 30.300 0.044 0.000 0.888 154 R HN 0.334 nan 8.270 nan 0.000 0.442 155 T N -3.361 111.104 114.554 -0.148 0.000 2.815 155 T HA 0.154 4.536 4.350 0.053 0.000 0.244 155 T C 1.193 175.704 174.700 -0.315 0.000 1.040 155 T CA 1.052 63.046 62.100 -0.178 0.000 1.176 155 T CB 0.122 68.921 68.868 -0.115 0.000 0.880 155 T HN 0.366 nan 8.240 nan 0.000 0.414 156 G N 1.226 109.826 108.800 -0.333 0.000 2.247 156 G HA2 0.133 4.125 3.960 0.053 0.000 0.111 156 G HA3 0.133 4.125 3.960 0.053 0.000 0.111 156 G C 0.086 174.748 174.900 -0.396 0.000 1.045 156 G CA 0.219 45.074 45.100 -0.409 0.000 0.715 156 G HN 1.208 nan 8.290 nan 0.000 0.485 157 T N -4.169 110.156 114.554 -0.382 0.000 2.716 157 T HA 0.633 5.015 4.350 0.053 0.000 0.286 157 T C 0.200 174.676 174.700 -0.373 0.000 1.052 157 T CA -0.668 61.217 62.100 -0.357 0.000 1.024 157 T CB 1.429 70.212 68.868 -0.143 0.000 1.349 157 T HN 0.319 nan 8.240 nan 0.000 0.525 158 W N 0.432 121.732 121.300 -0.000 0.000 3.239 158 W HA 0.253 4.945 4.660 0.053 0.000 0.368 158 W C 0.988 177.564 176.519 0.095 0.000 1.154 158 W CA -0.645 56.728 57.345 0.046 0.000 1.860 158 W CB 0.182 29.645 29.460 0.006 0.000 1.094 158 W HN 0.710 nan 8.180 nan 0.000 0.643 159 D N 1.449 121.970 120.400 0.202 0.000 2.177 159 D HA -0.257 4.415 4.640 0.053 0.000 0.189 159 D C 2.145 178.509 176.300 0.107 0.000 1.002 159 D CA 1.981 56.053 54.000 0.120 0.000 0.845 159 D CB -0.873 39.955 40.800 0.047 0.000 0.960 159 D HN 0.141 nan 8.370 nan 0.000 0.447 160 A N -1.035 121.833 122.820 0.080 0.000 2.292 160 A HA -0.121 4.231 4.320 0.053 0.000 0.205 160 A C 0.512 177.897 177.584 -0.332 0.000 1.243 160 A CA 1.028 53.003 52.037 -0.103 0.000 0.783 160 A CB -0.701 18.223 19.000 -0.126 0.000 0.760 160 A HN 0.424 nan 8.150 nan 0.000 0.498 161 Y N -1.564 118.775 120.300 0.065 0.000 2.493 161 Y HA 0.098 4.678 4.550 0.051 0.000 0.295 161 Y C 0.914 176.818 175.900 0.007 0.000 0.999 161 Y CA -0.175 57.945 58.100 0.032 0.000 1.010 161 Y CB -0.011 38.484 38.460 0.058 0.000 1.402 161 Y HN 0.305 nan 8.280 nan 0.000 0.586 162 K N 0.000 120.529 120.400 0.215 0.000 2.780 162 K HA 0.000 4.352 4.320 0.053 0.000 0.191 162 K CA 0.000 56.357 56.287 0.116 0.000 0.838 162 K CB 0.000 32.586 32.500 0.143 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543