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 1c43_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.455 32.600 -0.242 0.000 1.302 2 V N 3.245 123.122 119.914 -0.061 0.000 2.318 2 V HA 0.455 4.578 4.120 0.004 0.000 0.271 2 V C -0.509 175.594 176.094 0.014 0.000 1.030 2 V CA -0.126 62.197 62.300 0.038 0.000 0.844 2 V CB 0.652 32.498 31.823 0.039 0.000 1.015 2 V HN 0.703 nan 8.190 nan 0.000 0.460 3 F N 2.664 122.623 119.950 0.015 0.000 2.496 3 F HA 0.228 4.757 4.527 0.003 0.000 0.344 3 F C 1.247 177.025 175.800 -0.037 0.000 1.155 3 F CA 0.141 58.114 58.000 -0.044 0.000 1.302 3 F CB 0.615 39.539 39.000 -0.127 0.000 1.159 3 F HN 0.453 nan 8.300 nan 0.000 0.595 4 E N 1.929 122.205 120.200 0.126 0.000 2.277 4 E HA 0.167 4.520 4.350 0.004 0.000 0.274 4 E C 0.897 177.469 176.600 -0.047 0.000 1.022 4 E CA -0.618 55.817 56.400 0.058 0.000 0.853 4 E CB 1.382 31.100 29.700 0.030 0.000 1.086 4 E HN 0.577 nan 8.360 nan 0.000 0.397 5 R N 1.562 122.004 120.500 -0.096 0.000 2.143 5 R HA -0.251 4.091 4.340 0.004 0.000 0.239 5 R C 1.864 178.058 176.300 -0.177 0.000 1.126 5 R CA 2.556 58.509 56.100 -0.244 0.000 0.927 5 R CB -0.504 29.786 30.300 -0.016 0.000 0.860 5 R HN 0.666 nan 8.270 nan 0.000 0.433 6 c N 0.417 118.979 118.600 -0.064 0.000 2.422 6 c HA -0.041 4.531 4.570 0.004 0.000 0.279 6 c C 2.564 176.635 174.090 -0.032 0.000 1.305 6 c CA 0.796 57.102 56.329 -0.038 0.000 1.757 6 c CB -0.918 41.586 42.510 -0.010 0.000 1.962 6 c HN 0.667 nan 8.230 nan 0.000 0.499 7 E N 0.729 120.927 120.200 -0.003 0.000 2.051 7 E HA -0.237 4.115 4.350 0.004 0.000 0.192 7 E C 2.070 178.697 176.600 0.045 0.000 0.991 7 E CA 1.145 57.580 56.400 0.059 0.000 0.799 7 E CB -0.205 29.569 29.700 0.123 0.000 0.748 7 E HN 0.519 nan 8.360 nan 0.000 0.449 8 L N 0.975 122.162 121.223 -0.060 0.000 2.046 8 L HA -0.074 4.269 4.340 0.004 0.000 0.208 8 L C 2.316 179.027 176.870 -0.264 0.000 1.077 8 L CA 2.134 56.750 54.840 -0.373 0.000 0.747 8 L CB -0.721 40.954 42.059 -0.641 0.000 0.896 8 L HN 0.189 nan 8.230 nan 0.000 0.432 9 A N -0.228 122.489 122.820 -0.172 0.000 1.883 9 A HA -0.246 4.076 4.320 0.004 0.000 0.217 9 A C 2.428 179.974 177.584 -0.063 0.000 1.186 9 A CA 2.010 53.993 52.037 -0.090 0.000 0.624 9 A CB -0.595 18.382 19.000 -0.039 0.000 0.822 9 A HN 0.518 nan 8.150 nan 0.000 0.444 10 R N -1.152 119.319 120.500 -0.048 0.000 2.092 10 R HA -0.074 4.268 4.340 0.004 0.000 0.231 10 R C 2.243 178.519 176.300 -0.040 0.000 1.119 10 R CA 1.680 57.763 56.100 -0.028 0.000 0.970 10 R CB -0.671 29.624 30.300 -0.009 0.000 0.864 10 R HN 0.544 nan 8.270 nan 0.000 0.440 11 T N 1.652 116.168 114.554 -0.063 0.000 2.737 11 T HA -0.060 4.293 4.350 0.004 0.000 0.265 11 T C 1.899 176.530 174.700 -0.115 0.000 1.038 11 T CA 0.951 63.007 62.100 -0.075 0.000 1.144 11 T CB -0.108 68.707 68.868 -0.089 0.000 0.866 11 T HN 0.122 nan 8.240 nan 0.000 0.434 12 L N 0.632 121.762 121.223 -0.154 0.000 2.083 12 L HA -0.099 4.244 4.340 0.004 0.000 0.209 12 L C 2.686 179.482 176.870 -0.123 0.000 1.083 12 L CA 1.353 56.094 54.840 -0.165 0.000 0.752 12 L CB -0.447 41.516 42.059 -0.159 0.000 0.899 12 L HN 0.226 nan 8.230 nan 0.000 0.433 13 K N 0.431 120.789 120.400 -0.070 0.000 2.057 13 K HA -0.232 4.090 4.320 0.004 0.000 0.207 13 K C 2.319 178.896 176.600 -0.039 0.000 1.049 13 K CA 1.375 57.641 56.287 -0.035 0.000 0.931 13 K CB -0.025 32.469 32.500 -0.010 0.000 0.714 13 K HN 0.057 nan 8.250 nan 0.000 0.440 14 R N 0.397 120.871 120.500 -0.043 0.000 2.120 14 R HA -0.031 4.311 4.340 0.004 0.000 0.234 14 R C 1.729 177.999 176.300 -0.050 0.000 1.123 14 R CA 1.069 57.148 56.100 -0.036 0.000 0.975 14 R CB -0.055 30.228 30.300 -0.028 0.000 0.866 14 R HN 0.227 nan 8.270 nan 0.000 0.446 15 L N -0.233 120.941 121.223 -0.082 0.000 2.627 15 L HA 0.192 4.535 4.340 0.004 0.000 0.233 15 L C 0.874 177.664 176.870 -0.133 0.000 1.144 15 L CA 0.438 55.212 54.840 -0.110 0.000 0.892 15 L CB 0.240 42.213 42.059 -0.144 0.000 1.039 15 L HN 0.520 nan 8.230 nan 0.000 0.442 16 G N -0.292 108.453 108.800 -0.092 0.000 2.182 16 G HA2 -0.278 3.684 3.960 0.004 0.000 0.248 16 G HA3 -0.278 3.684 3.960 0.004 0.000 0.248 16 G C 0.745 175.603 174.900 -0.070 0.000 1.042 16 G CA 0.182 45.249 45.100 -0.055 0.000 0.775 16 G HN 0.144 nan 8.290 nan 0.000 0.501 17 M N -0.047 119.468 119.600 -0.142 0.000 2.476 17 M HA 0.136 4.618 4.480 0.004 0.000 0.262 17 M C 0.904 177.275 176.300 0.119 0.000 1.111 17 M CA 0.210 55.385 55.300 -0.209 0.000 1.127 17 M CB -0.486 31.762 32.600 -0.588 0.000 1.376 17 M HN 0.273 nan 8.290 nan 0.000 0.465 18 D N 1.109 121.576 120.400 0.111 0.000 2.363 18 D HA 0.298 4.940 4.640 0.004 0.000 0.263 18 D C 1.190 177.599 176.300 0.181 0.000 1.258 18 D CA 1.289 55.389 54.000 0.168 0.000 0.907 18 D CB 0.215 41.076 40.800 0.101 0.000 1.107 18 D HN 0.569 nan 8.370 nan 0.000 0.495 19 G N 3.611 112.539 108.800 0.215 0.000 2.159 19 G HA2 -0.337 3.626 3.960 0.004 0.000 0.256 19 G HA3 -0.337 3.626 3.960 0.004 0.000 0.256 19 G C 0.281 175.281 174.900 0.168 0.000 0.977 19 G CA 0.191 45.380 45.100 0.148 0.000 0.652 19 G HN 0.598 nan 8.290 nan 0.000 0.531 20 Y N 2.459 122.866 120.300 0.178 0.000 2.650 20 Y HA 0.342 4.894 4.550 0.004 0.000 0.331 20 Y C 1.534 177.513 175.900 0.131 0.000 1.165 20 Y CA 0.411 58.604 58.100 0.155 0.000 1.473 20 Y CB 0.334 38.907 38.460 0.188 0.000 1.224 20 Y HN 0.355 nan 8.280 nan 0.000 0.533 21 R N 4.025 124.243 120.500 -0.470 0.000 3.516 21 R HA -0.217 4.125 4.340 0.004 0.000 0.271 21 R C 1.022 177.235 176.300 -0.146 0.000 1.098 21 R CA 0.981 56.885 56.100 -0.327 0.000 0.732 21 R CB -2.261 27.850 30.300 -0.315 0.000 1.152 21 R HN 1.417 nan 8.270 nan 0.000 0.455 22 G N -0.608 108.137 108.800 -0.093 0.000 2.159 22 G HA2 -0.327 3.636 3.960 0.004 0.000 0.256 22 G HA3 -0.327 3.636 3.960 0.004 0.000 0.256 22 G C 0.258 175.119 174.900 -0.066 0.000 0.977 22 G CA 0.329 45.391 45.100 -0.064 0.000 0.652 22 G HN 0.423 nan 8.290 nan 0.000 0.531 23 I N 2.612 123.150 120.570 -0.055 0.000 2.304 23 I HA 0.395 4.567 4.170 0.004 0.000 0.291 23 I C 1.176 177.285 176.117 -0.012 0.000 1.018 23 I CA -0.235 60.965 61.300 -0.165 0.000 1.260 23 I CB 1.442 39.152 38.000 -0.484 0.000 1.390 23 I HN 0.316 nan 8.210 nan 0.000 0.475 24 S N 5.582 121.271 115.700 -0.018 0.000 2.579 24 S HA 0.077 4.550 4.470 0.004 0.000 0.275 24 S C 0.996 175.699 174.600 0.172 0.000 1.345 24 S CA -0.656 57.596 58.200 0.086 0.000 1.031 24 S CB 1.193 64.438 63.200 0.074 0.000 0.892 24 S HN 0.624 nan 8.310 nan 0.000 0.529 25 L N 2.611 123.976 121.223 0.236 0.000 2.042 25 L HA -0.013 4.330 4.340 0.004 0.000 0.210 25 L C 2.623 179.637 176.870 0.241 0.000 1.076 25 L CA 2.452 57.467 54.840 0.292 0.000 0.749 25 L CB -1.498 40.664 42.059 0.173 0.000 0.893 25 L HN 0.965 nan 8.230 nan 0.000 0.432 26 A N -0.805 122.124 122.820 0.181 0.000 2.024 26 A HA -0.214 4.109 4.320 0.004 0.000 0.220 26 A C 2.118 179.795 177.584 0.155 0.000 1.164 26 A CA 1.823 53.977 52.037 0.196 0.000 0.643 26 A CB -0.725 18.398 19.000 0.206 0.000 0.806 26 A HN 0.641 nan 8.150 nan 0.000 0.451 27 N N -1.166 117.600 118.700 0.110 0.000 2.171 27 N HA -0.143 4.599 4.740 0.004 0.000 0.184 27 N C 1.595 177.107 175.510 0.003 0.000 1.021 27 N CA 1.271 54.369 53.050 0.081 0.000 0.854 27 N CB -0.341 38.139 38.487 -0.011 0.000 0.994 27 N HN 0.775 nan 8.380 nan 0.000 0.426 28 W N 1.180 122.477 121.300 -0.005 0.000 2.388 28 W HA 0.020 4.682 4.660 0.003 0.000 0.294 28 W C 2.385 178.917 176.519 0.021 0.000 1.212 28 W CA 0.166 57.475 57.345 -0.060 0.000 1.271 28 W CB -0.118 29.299 29.460 -0.071 0.000 1.126 28 W HN -0.000 nan 8.180 nan 0.000 0.535 29 M N -0.840 118.905 119.600 0.241 0.000 2.132 29 M HA -0.187 4.296 4.480 0.004 0.000 0.263 29 M C 2.210 178.477 176.300 -0.055 0.000 1.065 29 M CA 1.207 56.592 55.300 0.140 0.000 1.122 29 M CB -1.919 30.770 32.600 0.149 0.000 1.365 29 M HN 0.194 nan 8.290 nan 0.000 0.411 30 c N 0.621 119.018 118.600 -0.337 0.000 2.425 30 c HA -0.153 4.420 4.570 0.004 0.000 0.277 30 c C 2.812 176.865 174.090 -0.062 0.000 1.280 30 c CA 0.818 56.759 56.329 -0.646 0.000 1.744 30 c CB -1.243 40.985 42.510 -0.471 0.000 1.989 30 c HN 0.521 nan 8.230 nan 0.000 0.491 31 L N 2.048 123.317 121.223 0.076 0.000 1.994 31 L HA 0.069 4.412 4.340 0.004 0.000 0.208 31 L C 2.669 179.595 176.870 0.093 0.000 1.071 31 L CA 2.676 57.575 54.840 0.097 0.000 0.745 31 L CB -1.034 40.980 42.059 -0.075 0.000 0.892 31 L HN 0.332 nan 8.230 nan 0.000 0.431 32 A N -0.430 122.492 122.820 0.171 0.000 1.933 32 A HA -0.262 4.060 4.320 0.004 0.000 0.218 32 A C 2.316 179.867 177.584 -0.054 0.000 1.175 32 A CA 1.997 54.102 52.037 0.113 0.000 0.628 32 A CB -0.664 18.424 19.000 0.146 0.000 0.814 32 A HN 0.504 nan 8.150 nan 0.000 0.444 33 K N -0.718 119.574 120.400 -0.180 0.000 2.032 33 K HA -0.181 4.142 4.320 0.004 0.000 0.209 33 K C 1.534 177.747 176.600 -0.644 0.000 1.048 33 K CA 2.021 57.863 56.287 -0.742 0.000 0.927 33 K CB -0.667 31.432 32.500 -0.669 0.000 0.712 33 K HN 0.631 nan 8.250 nan 0.000 0.441 34 W N 0.986 122.203 121.300 -0.139 0.000 2.658 34 W HA 0.090 4.751 4.660 0.002 0.000 0.263 34 W C 1.995 178.490 176.519 -0.040 0.000 1.274 34 W CA 0.144 57.443 57.345 -0.076 0.000 1.343 34 W CB 0.295 29.726 29.460 -0.049 0.000 1.106 34 W HN 0.107 nan 8.180 nan 0.000 0.615 35 E N -0.362 119.915 120.200 0.128 0.000 2.086 35 E HA -0.082 4.270 4.350 0.004 0.000 0.190 35 E C 1.896 178.532 176.600 0.059 0.000 0.975 35 E CA 1.716 58.188 56.400 0.119 0.000 0.813 35 E CB -0.317 29.447 29.700 0.107 0.000 0.768 35 E HN 0.311 nan 8.360 nan 0.000 0.457 36 S N -2.321 113.366 115.700 -0.023 0.000 2.744 36 S HA 0.323 4.795 4.470 0.004 0.000 0.265 36 S C 1.260 175.796 174.600 -0.107 0.000 1.065 36 S CA 0.390 58.569 58.200 -0.035 0.000 1.191 36 S CB 1.057 64.248 63.200 -0.015 0.000 1.150 36 S HN 0.232 nan 8.310 nan 0.000 0.646 37 G N 1.559 110.203 108.800 -0.260 0.000 2.198 37 G HA2 -0.313 3.650 3.960 0.004 0.000 0.257 37 G HA3 -0.313 3.650 3.960 0.004 0.000 0.257 37 G C 0.232 174.962 174.900 -0.284 0.000 1.042 37 G CA -0.011 44.839 45.100 -0.418 0.000 0.791 37 G HN 1.004 nan 8.290 nan 0.000 0.502 38 Y N -3.106 117.150 120.300 -0.073 0.000 3.929 38 Y HA -0.254 4.299 4.550 0.005 0.000 0.225 38 Y C 0.951 176.876 175.900 0.042 0.000 1.200 38 Y CA 0.434 58.511 58.100 -0.038 0.000 1.791 38 Y CB -1.697 36.774 38.460 0.018 0.000 1.561 38 Y HN 0.581 nan 8.280 nan 0.000 0.657 39 N N 1.149 119.914 118.700 0.110 0.000 2.444 39 N HA 0.201 4.944 4.740 0.004 0.000 0.262 39 N C 0.836 176.387 175.510 0.068 0.000 0.974 39 N CA 0.215 53.319 53.050 0.089 0.000 0.933 39 N CB 1.355 39.867 38.487 0.042 0.000 1.137 39 N HN 0.212 nan 8.380 nan 0.000 0.498 40 T N 1.129 115.740 114.554 0.094 0.000 3.035 40 T HA -0.121 4.231 4.350 0.004 0.000 0.268 40 T C 1.307 176.049 174.700 0.070 0.000 1.109 40 T CA 0.908 63.052 62.100 0.073 0.000 1.119 40 T CB -0.064 68.868 68.868 0.106 0.000 0.900 40 T HN 0.659 nan 8.240 nan 0.000 0.503 41 R N 1.367 121.904 120.500 0.063 0.000 2.334 41 R HA 0.628 4.971 4.340 0.004 0.000 0.216 41 R C 0.775 177.119 176.300 0.073 0.000 0.905 41 R CA 0.074 56.215 56.100 0.070 0.000 1.064 41 R CB -0.351 29.979 30.300 0.050 0.000 1.046 41 R HN 0.285 nan 8.270 nan 0.000 0.508 42 A N 1.398 124.256 122.820 0.064 0.000 2.520 42 A HA 0.336 4.659 4.320 0.004 0.000 0.245 42 A C 0.131 177.749 177.584 0.057 0.000 1.072 42 A CA 0.497 52.565 52.037 0.053 0.000 0.761 42 A CB -0.001 19.025 19.000 0.043 0.000 1.004 42 A HN 0.547 nan 8.150 nan 0.000 0.499 43 T N 0.104 114.672 114.554 0.023 0.000 2.900 43 T HA 0.662 5.015 4.350 0.004 0.000 0.295 43 T C -0.849 173.825 174.700 -0.043 0.000 1.044 43 T CA -0.880 61.188 62.100 -0.052 0.000 0.995 43 T CB 1.522 70.350 68.868 -0.066 0.000 1.072 43 T HN 0.539 nan 8.240 nan 0.000 0.473 44 N N 0.853 119.503 118.700 -0.083 0.000 2.533 44 N HA 0.346 5.088 4.740 0.004 0.000 0.289 44 N C -1.948 173.566 175.510 0.007 0.000 1.103 44 N CA -0.612 52.433 53.050 -0.008 0.000 0.877 44 N CB 1.433 39.931 38.487 0.019 0.000 1.419 44 N HN 0.778 nan 8.380 nan 0.000 0.517 45 Y N 2.689 122.944 120.300 -0.075 0.000 2.335 45 Y HA 0.365 4.916 4.550 0.003 0.000 0.331 45 Y C -0.359 175.528 175.900 -0.023 0.000 1.094 45 Y CA -0.322 57.743 58.100 -0.059 0.000 1.253 45 Y CB 0.645 39.080 38.460 -0.041 0.000 1.203 45 Y HN 0.443 nan 8.280 nan 0.000 0.508 46 N N 6.044 124.366 118.700 -0.631 0.000 2.678 46 N HA 0.189 4.931 4.740 0.004 0.000 0.231 46 N C 0.478 175.499 175.510 -0.815 0.000 1.038 46 N CA 0.291 53.046 53.050 -0.493 0.000 0.932 46 N CB 1.626 39.957 38.487 -0.260 0.000 1.176 46 N HN 0.897 nan 8.380 nan 0.000 0.511 47 A N 1.941 124.374 122.820 -0.644 0.000 1.986 47 A HA -0.130 4.193 4.320 0.004 0.000 0.220 47 A C 2.092 179.556 177.584 -0.200 0.000 1.171 47 A CA 2.025 53.840 52.037 -0.370 0.000 0.640 47 A CB -0.654 18.337 19.000 -0.014 0.000 0.811 47 A HN 0.593 nan 8.150 nan 0.000 0.451 48 G N -0.045 108.654 108.800 -0.168 0.000 2.448 48 G HA2 -0.169 3.794 3.960 0.004 0.000 0.219 48 G HA3 -0.169 3.794 3.960 0.004 0.000 0.219 48 G C 1.003 175.850 174.900 -0.089 0.000 1.127 48 G CA 1.487 46.531 45.100 -0.094 0.000 0.766 48 G HN 0.730 nan 8.290 nan 0.000 0.552 49 D N -2.023 118.297 120.400 -0.135 0.000 2.539 49 D HA 0.036 4.679 4.640 0.004 0.000 0.232 49 D C 0.989 177.228 176.300 -0.102 0.000 1.256 49 D CA -0.458 53.484 54.000 -0.097 0.000 0.810 49 D CB -0.265 40.489 40.800 -0.077 0.000 1.090 49 D HN 0.220 nan 8.370 nan 0.000 0.519 50 R N 0.103 120.504 120.500 -0.165 0.000 3.776 50 R HA -0.135 4.207 4.340 0.004 0.000 0.312 50 R C -0.196 176.113 176.300 0.015 0.000 1.181 50 R CA 1.038 57.113 56.100 -0.042 0.000 0.836 50 R CB -2.818 27.530 30.300 0.080 0.000 1.324 50 R HN 0.500 nan 8.270 nan 0.000 0.501 51 S N -1.032 114.600 115.700 -0.114 0.000 2.664 51 S HA 0.734 5.207 4.470 0.004 0.000 0.304 51 S C 0.044 174.637 174.600 -0.012 0.000 1.099 51 S CA -0.576 57.614 58.200 -0.017 0.000 1.003 51 S CB 2.885 66.056 63.200 -0.049 0.000 1.092 51 S HN 0.098 nan 8.310 nan 0.000 0.525 52 T N 1.759 116.353 114.554 0.067 0.000 2.876 52 T HA 0.494 4.846 4.350 0.004 0.000 0.289 52 T C -1.628 172.982 174.700 -0.151 0.000 1.014 52 T CA -0.721 61.334 62.100 -0.075 0.000 0.986 52 T CB 1.339 70.077 68.868 -0.217 0.000 1.021 52 T HN 0.638 nan 8.240 nan 0.000 0.458 53 D N 1.820 122.114 120.400 -0.177 0.000 2.198 53 D HA 0.367 5.009 4.640 0.004 0.000 0.245 53 D C -0.891 175.320 176.300 -0.148 0.000 1.079 53 D CA -0.017 53.980 54.000 -0.004 0.000 0.854 53 D CB 1.119 41.975 40.800 0.094 0.000 1.148 53 D HN 0.435 nan 8.370 nan 0.000 0.456 54 Y N 0.394 120.802 120.300 0.180 0.000 2.409 54 Y HA 0.497 5.050 4.550 0.005 0.000 0.343 54 Y C 1.182 177.169 175.900 0.144 0.000 0.973 54 Y CA -0.361 57.828 58.100 0.148 0.000 1.064 54 Y CB 2.119 40.660 38.460 0.136 0.000 1.207 54 Y HN 0.647 nan 8.280 nan 0.000 0.452 55 G N 1.973 110.928 108.800 0.258 0.000 2.693 55 G HA2 -0.307 3.656 3.960 0.004 0.000 0.226 55 G HA3 -0.307 3.656 3.960 0.004 0.000 0.226 55 G C 0.649 175.587 174.900 0.064 0.000 1.354 55 G CA -0.035 45.155 45.100 0.151 0.000 0.873 55 G HN 0.856 nan 8.290 nan 0.000 0.562 56 I N -0.548 119.980 120.570 -0.069 0.000 2.335 56 I HA -0.016 4.156 4.170 0.004 0.000 0.251 56 I C 2.031 177.953 176.117 -0.325 0.000 1.129 56 I CA 1.905 63.048 61.300 -0.262 0.000 1.402 56 I CB -0.149 37.565 38.000 -0.477 0.000 1.069 56 I HN 0.407 nan 8.210 nan 0.000 0.424 57 F N 0.047 120.033 119.950 0.059 0.000 2.678 57 F HA 0.197 4.727 4.527 0.005 0.000 0.305 57 F C 0.542 176.470 175.800 0.212 0.000 1.090 57 F CA -0.522 57.491 58.000 0.022 0.000 1.272 57 F CB 0.295 39.303 39.000 0.012 0.000 1.060 57 F HN -0.055 nan 8.300 nan 0.000 0.576 58 Q N 1.483 121.492 119.800 0.349 0.000 2.443 58 Q HA -0.200 4.143 4.340 0.004 0.000 0.337 58 Q C -0.343 175.955 176.000 0.496 0.000 1.401 58 Q CA 0.683 56.702 55.803 0.360 0.000 0.943 58 Q CB -1.784 27.137 28.738 0.304 0.000 1.177 58 Q HN 0.526 nan 8.270 nan 0.000 0.394 59 I N 1.065 121.925 120.570 0.484 0.000 2.441 59 I HA 0.088 4.260 4.170 0.004 0.000 0.287 59 I C 1.276 177.669 176.117 0.460 0.000 1.049 59 I CA -0.102 61.469 61.300 0.452 0.000 1.381 59 I CB 0.649 38.873 38.000 0.374 0.000 1.409 59 I HN 0.165 nan 8.210 nan 0.000 0.523 60 N N 3.848 122.839 118.700 0.486 0.000 2.514 60 N HA -0.000 4.742 4.740 0.004 0.000 0.277 60 N C 1.011 176.747 175.510 0.377 0.000 1.126 60 N CA -0.067 53.231 53.050 0.414 0.000 0.978 60 N CB 1.259 39.960 38.487 0.356 0.000 1.106 60 N HN 0.709 nan 8.380 nan 0.000 0.461 61 S N 3.275 119.153 115.700 0.296 0.000 2.555 61 S HA -0.088 4.384 4.470 0.004 0.000 0.230 61 S C 1.679 176.270 174.600 -0.014 0.000 0.978 61 S CA 0.371 58.693 58.200 0.204 0.000 0.934 61 S CB 0.022 63.409 63.200 0.311 0.000 0.766 61 S HN 0.688 nan 8.310 nan 0.000 0.533 62 R N -0.131 120.269 120.500 -0.167 0.000 2.115 62 R HA 0.028 4.370 4.340 0.004 0.000 0.226 62 R C 1.112 176.969 176.300 -0.739 0.000 1.100 62 R CA 1.409 57.201 56.100 -0.513 0.000 0.980 62 R CB -0.091 29.726 30.300 -0.804 0.000 0.875 62 R HN 0.624 nan 8.270 nan 0.000 0.445 63 Y N -3.381 116.702 120.300 -0.362 0.000 2.589 63 Y HA 0.149 4.701 4.550 0.004 0.000 0.271 63 Y C 1.284 176.678 175.900 -0.844 0.000 1.107 63 Y CA -0.471 57.172 58.100 -0.762 0.000 1.273 63 Y CB 0.051 37.736 38.460 -1.292 0.000 1.266 63 Y HN 0.007 nan 8.280 nan 0.000 0.504 64 W N 0.096 121.466 121.300 0.117 0.000 2.630 64 W HA 0.240 4.902 4.660 0.004 0.000 0.275 64 W C 0.595 177.115 176.519 0.001 0.000 1.192 64 W CA 0.072 57.448 57.345 0.052 0.000 1.410 64 W CB -0.063 29.446 29.460 0.082 0.000 1.075 64 W HN -0.016 nan 8.180 nan 0.000 0.581 65 c N -0.197 118.521 118.600 0.195 0.000 2.889 65 c HA 0.668 5.241 4.570 0.004 0.000 0.307 65 c C -0.516 173.578 174.090 0.008 0.000 1.251 65 c CA -1.344 55.031 56.329 0.076 0.000 1.593 65 c CB 0.949 43.492 42.510 0.055 0.000 2.104 65 c HN 0.193 nan 8.230 nan 0.000 0.476 66 N N 1.022 119.705 118.700 -0.028 0.000 2.425 66 N HA 0.440 5.183 4.740 0.004 0.000 0.268 66 N C 0.077 175.557 175.510 -0.049 0.000 0.991 66 N CA -0.071 52.960 53.050 -0.031 0.000 0.931 66 N CB 1.001 39.475 38.487 -0.022 0.000 1.130 66 N HN 0.865 nan 8.380 nan 0.000 0.493 67 D N 2.088 122.480 120.400 -0.013 0.000 2.469 67 D HA 0.198 4.841 4.640 0.004 0.000 0.213 67 D C 1.186 177.504 176.300 0.030 0.000 1.135 67 D CA 0.279 54.281 54.000 0.003 0.000 0.834 67 D CB -0.312 40.541 40.800 0.087 0.000 1.009 67 D HN 0.668 nan 8.370 nan 0.000 0.507 68 G N 2.067 110.878 108.800 0.018 0.000 2.353 68 G HA2 -0.441 3.522 3.960 0.004 0.000 0.258 68 G HA3 -0.441 3.522 3.960 0.004 0.000 0.258 68 G C 1.013 175.928 174.900 0.024 0.000 1.013 68 G CA 0.905 46.014 45.100 0.016 0.000 0.622 68 G HN 0.622 nan 8.290 nan 0.000 0.535 69 K N -0.010 120.417 120.400 0.045 0.000 2.373 69 K HA 0.364 4.687 4.320 0.004 0.000 0.202 69 K C 0.088 176.723 176.600 0.059 0.000 1.025 69 K CA 0.419 56.736 56.287 0.049 0.000 1.115 69 K CB 0.446 32.980 32.500 0.055 0.000 0.858 69 K HN 0.215 nan 8.250 nan 0.000 0.525 70 T N 4.089 118.672 114.554 0.049 0.000 2.771 70 T HA 0.294 4.647 4.350 0.004 0.000 0.291 70 T C -2.569 172.123 174.700 -0.014 0.000 0.954 70 T CA -1.498 60.619 62.100 0.028 0.000 1.045 70 T CB 1.404 70.282 68.868 0.017 0.000 0.917 70 T HN 0.071 nan 8.240 nan 0.000 0.484 71 P HA 0.292 nan 4.420 nan 0.000 0.271 71 P C 0.885 178.144 177.300 -0.068 0.000 1.216 71 P CA 0.026 63.106 63.100 -0.033 0.000 0.776 71 P CB 0.322 32.008 31.700 -0.023 0.000 0.881 72 G N 1.509 110.272 108.800 -0.061 0.000 2.390 72 G HA2 -0.078 3.885 3.960 0.004 0.000 0.299 72 G HA3 -0.078 3.885 3.960 0.004 0.000 0.299 72 G C 0.382 175.206 174.900 -0.127 0.000 1.002 72 G CA 0.195 45.248 45.100 -0.078 0.000 0.979 72 G HN 0.835 nan 8.290 nan 0.000 0.513 73 A N -1.175 121.570 122.820 -0.125 0.000 2.295 73 A HA 0.931 5.254 4.320 0.004 0.000 0.318 73 A C 0.582 178.079 177.584 -0.144 0.000 1.134 73 A CA 0.073 52.003 52.037 -0.178 0.000 0.827 73 A CB 1.604 20.517 19.000 -0.145 0.000 1.136 73 A HN 1.819 nan 8.150 nan 0.000 0.493 74 V N -0.667 119.136 119.914 -0.186 0.000 3.103 74 V HA 0.733 4.855 4.120 0.004 0.000 0.318 74 V C -0.302 175.690 176.094 -0.169 0.000 1.114 74 V CA -0.938 61.271 62.300 -0.150 0.000 1.020 74 V CB 2.020 33.759 31.823 -0.141 0.000 1.085 74 V HN 0.804 nan 8.190 nan 0.000 0.446 75 N N 0.604 119.196 118.700 -0.181 0.000 2.844 75 N HA 0.525 5.267 4.740 0.004 0.000 0.268 75 N C 0.627 175.884 175.510 -0.421 0.000 1.574 75 N CA 0.198 53.124 53.050 -0.207 0.000 0.838 75 N CB 0.967 39.367 38.487 -0.145 0.000 1.177 75 N HN 0.981 nan 8.380 nan 0.000 0.495 76 A N 0.310 122.966 122.820 -0.273 0.000 1.933 76 A HA -0.120 4.202 4.320 0.004 0.000 0.218 76 A C 1.926 179.439 177.584 -0.118 0.000 1.175 76 A CA 1.242 53.154 52.037 -0.207 0.000 0.628 76 A CB -0.544 18.433 19.000 -0.038 0.000 0.814 76 A HN 0.647 nan 8.150 nan 0.000 0.444 77 c N -1.730 116.906 118.600 0.060 0.000 2.522 77 c HA 0.192 4.765 4.570 0.004 0.000 0.271 77 c C 0.641 174.793 174.090 0.102 0.000 1.425 77 c CA 0.133 56.541 56.329 0.133 0.000 1.751 77 c CB -2.110 40.510 42.510 0.183 0.000 1.775 77 c HN 0.785 nan 8.230 nan 0.000 0.557 78 H N -0.816 118.311 119.070 0.095 0.000 2.604 78 H HA -0.142 4.417 4.556 0.004 0.000 0.321 78 H C -0.466 174.889 175.328 0.045 0.000 1.132 78 H CA 0.486 56.568 56.048 0.057 0.000 1.129 78 H CB -1.590 28.200 29.762 0.047 0.000 1.526 78 H HN 0.477 nan 8.280 nan 0.000 0.415 79 L N -0.485 120.784 121.223 0.076 0.000 2.415 79 L HA 0.458 4.800 4.340 0.004 0.000 0.256 79 L C 0.238 177.115 176.870 0.011 0.000 1.010 79 L CA -0.967 53.904 54.840 0.052 0.000 0.826 79 L CB 2.188 44.279 42.059 0.052 0.000 1.405 79 L HN 0.219 nan 8.230 nan 0.000 0.410 80 S N -0.489 115.205 115.700 -0.009 0.000 2.565 80 S HA 0.101 4.574 4.470 0.004 0.000 0.276 80 S C 1.047 175.580 174.600 -0.110 0.000 1.326 80 S CA -0.657 57.513 58.200 -0.051 0.000 1.045 80 S CB 1.028 64.204 63.200 -0.040 0.000 0.918 80 S HN 0.708 nan 8.310 nan 0.000 0.505 81 c N 3.403 121.866 118.600 -0.228 0.000 2.419 81 c HA -0.020 4.553 4.570 0.004 0.000 0.283 81 c C 3.025 176.873 174.090 -0.404 0.000 1.373 81 c CA 0.994 57.035 56.329 -0.480 0.000 1.781 81 c CB -1.852 39.982 42.510 -1.127 0.000 1.886 81 c HN 0.999 nan 8.230 nan 0.000 0.520 82 S N 1.021 116.581 115.700 -0.232 0.000 2.383 82 S HA -0.170 4.302 4.470 0.004 0.000 0.229 82 S C 2.050 176.620 174.600 -0.051 0.000 1.030 82 S CA 1.552 59.689 58.200 -0.106 0.000 1.002 82 S CB -0.267 62.900 63.200 -0.054 0.000 0.829 82 S HN 0.657 nan 8.310 nan 0.000 0.467 83 A N 0.943 123.736 122.820 -0.045 0.000 2.024 83 A HA 0.074 4.397 4.320 0.004 0.000 0.220 83 A C 1.847 179.440 177.584 0.015 0.000 1.164 83 A CA 1.141 53.174 52.037 -0.006 0.000 0.643 83 A CB -0.574 18.427 19.000 0.002 0.000 0.806 83 A HN 0.612 nan 8.150 nan 0.000 0.451 84 L N -0.899 120.331 121.223 0.012 0.000 2.612 84 L HA 0.169 4.512 4.340 0.004 0.000 0.230 84 L C 0.931 177.858 176.870 0.094 0.000 1.140 84 L CA 0.035 54.917 54.840 0.070 0.000 0.896 84 L CB -0.105 42.025 42.059 0.118 0.000 1.065 84 L HN 0.316 nan 8.230 nan 0.000 0.447 85 L N -1.084 120.181 121.223 0.070 0.000 2.906 85 L HA 0.217 4.560 4.340 0.004 0.000 0.255 85 L C 0.567 177.472 176.870 0.057 0.000 1.166 85 L CA -0.143 54.749 54.840 0.087 0.000 0.977 85 L CB 0.252 42.375 42.059 0.107 0.000 1.313 85 L HN 0.282 nan 8.230 nan 0.000 0.549 86 Q N 0.150 119.977 119.800 0.045 0.000 2.368 86 Q HA 0.037 4.380 4.340 0.004 0.000 0.237 86 Q C 0.121 176.146 176.000 0.042 0.000 0.987 86 Q CA -0.443 55.381 55.803 0.034 0.000 0.896 86 Q CB 1.275 30.029 28.738 0.027 0.000 1.241 86 Q HN 0.009 nan 8.270 nan 0.000 0.485 87 D N 0.271 120.686 120.400 0.025 0.000 2.183 87 D HA -0.102 4.541 4.640 0.004 0.000 0.203 87 D C 0.211 176.552 176.300 0.067 0.000 0.969 87 D CA 0.903 54.914 54.000 0.018 0.000 0.842 87 D CB 0.029 40.806 40.800 -0.038 0.000 0.957 87 D HN 0.356 nan 8.370 nan 0.000 0.484 88 N N 1.323 120.052 118.700 0.049 0.000 2.420 88 N HA -0.000 4.742 4.740 0.004 0.000 0.262 88 N C 0.876 176.423 175.510 0.061 0.000 1.144 88 N CA -0.077 53.009 53.050 0.060 0.000 0.952 88 N CB 0.611 39.116 38.487 0.030 0.000 1.081 88 N HN 0.152 nan 8.380 nan 0.000 0.480 89 I N 1.423 122.037 120.570 0.074 0.000 3.749 89 I HA 0.173 4.345 4.170 0.004 0.000 0.314 89 I C 1.557 177.670 176.117 -0.007 0.000 1.267 89 I CA -0.204 61.106 61.300 0.016 0.000 1.169 89 I CB -0.014 37.949 38.000 -0.061 0.000 1.009 89 I HN 0.321 nan 8.210 nan 0.000 0.444 90 A N 1.932 124.751 122.820 -0.003 0.000 1.883 90 A HA -0.219 4.103 4.320 0.004 0.000 0.217 90 A C 1.969 179.543 177.584 -0.017 0.000 1.186 90 A CA 2.259 54.284 52.037 -0.021 0.000 0.624 90 A CB -0.597 18.395 19.000 -0.014 0.000 0.822 90 A HN 0.515 nan 8.150 nan 0.000 0.444 91 D N -0.141 120.262 120.400 0.005 0.000 2.144 91 D HA -0.008 4.635 4.640 0.004 0.000 0.200 91 D C 2.239 178.559 176.300 0.034 0.000 0.978 91 D CA 1.386 55.396 54.000 0.016 0.000 0.833 91 D CB -0.430 40.385 40.800 0.026 0.000 0.961 91 D HN 0.434 nan 8.370 nan 0.000 0.470 92 A N 0.771 123.624 122.820 0.055 0.000 1.933 92 A HA -0.125 4.197 4.320 0.004 0.000 0.218 92 A C 2.527 180.198 177.584 0.145 0.000 1.175 92 A CA 1.030 53.142 52.037 0.125 0.000 0.628 92 A CB -0.643 18.424 19.000 0.110 0.000 0.814 92 A HN 0.136 nan 8.150 nan 0.000 0.444 93 V N -0.354 119.591 119.914 0.050 0.000 2.358 93 V HA -0.194 3.928 4.120 0.004 0.000 0.246 93 V C 3.045 179.016 176.094 -0.204 0.000 1.047 93 V CA 1.787 64.031 62.300 -0.095 0.000 1.035 93 V CB -1.044 30.683 31.823 -0.160 0.000 0.658 93 V HN 0.606 nan 8.190 nan 0.000 0.452 94 A N -1.320 121.424 122.820 -0.127 0.000 1.933 94 A HA -0.292 4.031 4.320 0.004 0.000 0.218 94 A C 2.387 179.919 177.584 -0.088 0.000 1.175 94 A CA 2.128 54.092 52.037 -0.122 0.000 0.628 94 A CB -1.096 17.872 19.000 -0.054 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -1.013 117.565 118.600 -0.036 0.000 2.466 95 c HA 0.225 4.798 4.570 0.004 0.000 0.278 95 c C 3.171 177.200 174.090 -0.101 0.000 1.288 95 c CA 0.931 57.253 56.329 -0.011 0.000 1.722 95 c CB -1.248 41.300 42.510 0.065 0.000 2.017 95 c HN 0.677 nan 8.230 nan 0.000 0.488 96 A N 0.341 123.094 122.820 -0.111 0.000 1.933 96 A HA -0.184 4.138 4.320 0.004 0.000 0.218 96 A C 2.204 179.719 177.584 -0.115 0.000 1.175 96 A CA 1.794 53.749 52.037 -0.136 0.000 0.628 96 A CB -0.563 18.112 19.000 -0.543 0.000 0.814 96 A HN 0.755 nan 8.150 nan 0.000 0.444 97 K N -0.941 119.305 120.400 -0.257 0.000 2.057 97 K HA -0.177 4.146 4.320 0.004 0.000 0.207 97 K C 2.343 178.971 176.600 0.047 0.000 1.049 97 K CA 1.549 57.692 56.287 -0.240 0.000 0.931 97 K CB -0.145 31.981 32.500 -0.623 0.000 0.714 97 K HN 0.362 nan 8.250 nan 0.000 0.440 98 R N 1.354 121.839 120.500 -0.025 0.000 2.073 98 R HA -0.107 4.235 4.340 0.004 0.000 0.234 98 R C 1.913 178.158 176.300 -0.093 0.000 1.134 98 R CA 1.395 57.513 56.100 0.030 0.000 0.952 98 R CB -0.811 29.537 30.300 0.080 0.000 0.850 98 R HN -0.043 nan 8.270 nan 0.000 0.433 99 V N 0.751 120.404 119.914 -0.436 0.000 2.282 99 V HA -0.266 3.857 4.120 0.004 0.000 0.249 99 V C 2.263 178.167 176.094 -0.317 0.000 1.057 99 V CA 2.025 63.799 62.300 -0.877 0.000 1.032 99 V CB -0.730 30.402 31.823 -1.151 0.000 0.645 99 V HN 0.488 nan 8.190 nan 0.000 0.447 100 V N -1.545 118.332 119.914 -0.061 0.000 3.380 100 V HA -0.007 4.115 4.120 0.004 0.000 0.268 100 V C 2.170 178.290 176.094 0.044 0.000 1.168 100 V CA 1.517 63.835 62.300 0.029 0.000 1.156 100 V CB -1.033 30.888 31.823 0.163 0.000 0.785 100 V HN 0.412 nan 8.190 nan 0.000 0.487 101 R N 0.165 120.712 120.500 0.078 0.000 2.276 101 R HA 0.044 4.387 4.340 0.004 0.000 0.203 101 R C 0.368 176.694 176.300 0.043 0.000 1.017 101 R CA 0.451 56.594 56.100 0.072 0.000 1.010 101 R CB -0.008 30.363 30.300 0.118 0.000 0.900 101 R HN 0.560 nan 8.270 nan 0.000 0.469 102 D N -0.291 120.137 120.400 0.046 0.000 2.358 102 D HA 0.047 4.690 4.640 0.004 0.000 0.244 102 D C -1.326 174.970 176.300 -0.007 0.000 1.163 102 D CA -1.867 52.158 54.000 0.043 0.000 0.945 102 D CB 0.878 41.731 40.800 0.089 0.000 1.152 102 D HN -0.087 nan 8.370 nan 0.000 0.451 103 P HA -0.214 nan 4.420 nan 0.000 0.217 103 P C 0.842 178.114 177.300 -0.048 0.000 1.151 103 P CA 1.459 64.540 63.100 -0.031 0.000 0.849 103 P CB 0.325 32.010 31.700 -0.026 0.000 0.787 104 Q N -0.802 118.964 119.800 -0.056 0.000 2.224 104 Q HA 0.055 4.397 4.340 0.004 0.000 0.203 104 Q C 1.552 177.486 176.000 -0.110 0.000 0.970 104 Q CA 0.832 56.592 55.803 -0.071 0.000 0.865 104 Q CB -0.457 28.236 28.738 -0.076 0.000 0.922 104 Q HN 0.299 nan 8.270 nan 0.000 0.445 105 G N 1.302 110.032 108.800 -0.117 0.000 2.550 105 G HA2 -0.381 3.581 3.960 0.004 0.000 0.277 105 G HA3 -0.381 3.581 3.960 0.004 0.000 0.277 105 G C 0.521 175.295 174.900 -0.211 0.000 1.190 105 G CA 0.166 45.171 45.100 -0.158 0.000 0.971 105 G HN 0.349 nan 8.290 nan 0.000 0.559 106 I N 1.679 122.019 120.570 -0.383 0.000 2.567 106 I HA 0.021 4.194 4.170 0.004 0.000 0.257 106 I C 2.623 178.529 176.117 -0.352 0.000 1.184 106 I CA 1.927 62.903 61.300 -0.541 0.000 1.451 106 I CB -0.238 37.007 38.000 -1.258 0.000 1.089 106 I HN 0.487 nan 8.210 nan 0.000 0.441 107 R N 0.360 120.694 120.500 -0.276 0.000 2.293 107 R HA -0.023 4.320 4.340 0.004 0.000 0.219 107 R C 2.224 178.555 176.300 0.052 0.000 1.091 107 R CA 0.790 56.901 56.100 0.019 0.000 1.004 107 R CB -0.464 29.861 30.300 0.043 0.000 0.865 107 R HN 0.464 nan 8.270 nan 0.000 0.469 108 A N 0.594 123.374 122.820 -0.067 0.000 2.024 108 A HA -0.135 4.187 4.320 0.004 0.000 0.220 108 A C 0.348 177.837 177.584 -0.160 0.000 1.164 108 A CA 0.676 52.594 52.037 -0.198 0.000 0.643 108 A CB -0.165 18.556 19.000 -0.464 0.000 0.806 108 A HN 0.294 nan 8.150 nan 0.000 0.451 109 W N -0.016 121.307 121.300 0.039 0.000 2.316 109 W HA 0.385 5.047 4.660 0.004 0.000 0.308 109 W C 0.621 177.230 176.519 0.151 0.000 1.106 109 W CA -0.804 56.605 57.345 0.106 0.000 1.262 109 W CB 1.212 30.747 29.460 0.125 0.000 1.233 109 W HN -0.029 nan 8.180 nan 0.000 0.447 110 V N 3.732 123.823 119.914 0.295 0.000 2.490 110 V HA -0.316 3.807 4.120 0.004 0.000 0.250 110 V C 2.292 178.497 176.094 0.186 0.000 1.061 110 V CA 2.460 64.882 62.300 0.204 0.000 1.064 110 V CB -0.991 30.908 31.823 0.126 0.000 0.670 110 V HN 0.720 nan 8.190 nan 0.000 0.461 111 A N -0.914 122.040 122.820 0.223 0.000 1.972 111 A HA -0.280 4.042 4.320 0.004 0.000 0.219 111 A C 1.925 179.561 177.584 0.086 0.000 1.169 111 A CA 1.828 53.942 52.037 0.128 0.000 0.635 111 A CB -0.836 18.274 19.000 0.185 0.000 0.810 111 A HN 0.760 nan 8.150 nan 0.000 0.446 112 W N 0.671 122.008 121.300 0.060 0.000 2.358 112 W HA -0.172 4.491 4.660 0.004 0.000 0.303 112 W C 2.238 178.738 176.519 -0.033 0.000 1.208 112 W CA 1.917 59.262 57.345 0.000 0.000 1.274 112 W CB -0.129 29.344 29.460 0.021 0.000 1.138 112 W HN 0.253 nan 8.180 nan 0.000 0.515 113 R N 0.232 120.765 120.500 0.056 0.000 2.081 113 R HA -0.179 4.163 4.340 0.004 0.000 0.235 113 R C 2.002 178.150 176.300 -0.252 0.000 1.131 113 R CA 1.974 57.999 56.100 -0.125 0.000 0.960 113 R CB -0.731 29.611 30.300 0.071 0.000 0.856 113 R HN 0.180 nan 8.270 nan 0.000 0.436 114 N N 0.273 118.859 118.700 -0.190 0.000 2.106 114 N HA -0.116 4.626 4.740 0.004 0.000 0.188 114 N C 1.293 176.589 175.510 -0.356 0.000 1.029 114 N CA 1.302 54.213 53.050 -0.230 0.000 0.848 114 N CB -0.025 38.349 38.487 -0.188 0.000 1.007 114 N HN 0.264 nan 8.380 nan 0.000 0.423 115 R N -0.939 119.277 120.500 -0.473 0.000 2.437 115 R HA 0.363 4.705 4.340 0.004 0.000 0.257 115 R C 0.892 176.910 176.300 -0.470 0.000 0.927 115 R CA 0.121 55.850 56.100 -0.618 0.000 1.078 115 R CB -0.241 29.288 30.300 -1.285 0.000 1.161 115 R HN 0.236 nan 8.270 nan 0.000 0.529 116 c N 0.223 118.473 118.600 -0.583 0.000 2.683 116 c HA 0.170 4.742 4.570 0.004 0.000 0.491 116 c C 1.210 174.831 174.090 -0.782 0.000 1.342 116 c CA -0.284 55.670 56.329 -0.624 0.000 2.476 116 c CB 0.048 42.078 42.510 -0.799 0.000 3.150 116 c HN 0.445 nan 8.230 nan 0.000 0.551 117 Q N 2.048 121.091 119.800 -1.262 0.000 2.304 117 Q HA -0.006 4.336 4.340 0.004 0.000 0.301 117 Q C 0.071 175.826 176.000 -0.409 0.000 1.063 117 Q CA 1.004 56.207 55.803 -0.999 0.000 0.947 117 Q CB -0.103 28.056 28.738 -0.965 0.000 1.201 117 Q HN 0.674 nan 8.270 nan 0.000 0.389 118 N N 1.352 119.924 118.700 -0.214 0.000 2.753 118 N HA -0.242 4.500 4.740 0.004 0.000 0.251 118 N C -0.969 174.486 175.510 -0.092 0.000 1.097 118 N CA 0.748 53.733 53.050 -0.107 0.000 0.786 118 N CB -0.448 37.982 38.487 -0.096 0.000 1.137 118 N HN 0.565 nan 8.380 nan 0.000 0.566 119 R N 0.358 120.796 120.500 -0.103 0.000 2.828 119 R HA 0.289 4.631 4.340 0.004 0.000 0.264 119 R C -0.642 175.663 176.300 0.009 0.000 1.022 119 R CA -0.846 55.224 56.100 -0.051 0.000 1.021 119 R CB 0.763 31.027 30.300 -0.061 0.000 1.163 119 R HN -0.038 nan 8.270 nan 0.000 0.494 120 D N 1.899 122.316 120.400 0.028 0.000 2.374 120 D HA 0.050 4.693 4.640 0.004 0.000 0.240 120 D C 0.729 177.088 176.300 0.099 0.000 1.229 120 D CA -0.179 53.849 54.000 0.047 0.000 0.895 120 D CB 1.051 41.865 40.800 0.023 0.000 1.046 120 D HN 0.379 nan 8.370 nan 0.000 0.498 121 V N 1.919 121.928 119.914 0.158 0.000 3.596 121 V HA 0.216 4.339 4.120 0.004 0.000 0.289 121 V C 1.917 178.177 176.094 0.277 0.000 1.336 121 V CA -0.075 62.423 62.300 0.330 0.000 1.137 121 V CB -0.440 31.594 31.823 0.351 0.000 0.966 121 V HN 0.281 nan 8.190 nan 0.000 0.428 122 R N 1.865 122.442 120.500 0.129 0.000 2.117 122 R HA -0.230 4.113 4.340 0.004 0.000 0.243 122 R C 2.437 178.766 176.300 0.049 0.000 1.143 122 R CA 2.293 58.447 56.100 0.089 0.000 0.968 122 R CB -0.444 29.885 30.300 0.049 0.000 0.863 122 R HN 0.885 nan 8.270 nan 0.000 0.444 123 Q N -0.460 119.308 119.800 -0.052 0.000 2.248 123 Q HA -0.221 4.121 4.340 0.004 0.000 0.208 123 Q C 1.093 176.993 176.000 -0.166 0.000 0.984 123 Q CA 1.714 57.422 55.803 -0.158 0.000 0.875 123 Q CB -0.454 28.112 28.738 -0.288 0.000 0.910 123 Q HN 0.442 nan 8.270 nan 0.000 0.433 124 Y N 0.921 121.271 120.300 0.083 0.000 2.439 124 Y HA -0.046 4.506 4.550 0.003 0.000 0.292 124 Y C 2.142 178.079 175.900 0.063 0.000 1.130 124 Y CA 1.059 59.216 58.100 0.095 0.000 1.254 124 Y CB 0.346 38.886 38.460 0.134 0.000 1.000 124 Y HN 0.247 nan 8.280 nan 0.000 0.554 125 V N -3.820 116.197 119.914 0.171 0.000 3.477 125 V HA 0.225 4.348 4.120 0.004 0.000 0.297 125 V C 0.316 176.446 176.094 0.059 0.000 1.433 125 V CA -0.406 61.957 62.300 0.106 0.000 1.052 125 V CB -0.123 31.766 31.823 0.110 0.000 0.895 125 V HN -0.068 nan 8.190 nan 0.000 0.438 126 Q N 1.963 121.789 119.800 0.043 0.000 2.300 126 Q HA 0.364 4.706 4.340 0.004 0.000 0.280 126 Q C 1.471 177.481 176.000 0.017 0.000 1.033 126 Q CA 1.431 57.248 55.803 0.023 0.000 0.903 126 Q CB 0.604 29.346 28.738 0.006 0.000 1.195 126 Q HN 1.000 nan 8.270 nan 0.000 0.386 127 G N 1.934 110.743 108.800 0.015 0.000 2.184 127 G HA2 -0.333 3.629 3.960 0.004 0.000 0.264 127 G HA3 -0.333 3.629 3.960 0.004 0.000 0.264 127 G C 0.782 175.689 174.900 0.011 0.000 0.975 127 G CA 0.305 45.411 45.100 0.011 0.000 0.642 127 G HN 0.671 nan 8.290 nan 0.000 0.536 128 c N 0.604 119.213 118.600 0.015 0.000 2.618 128 c HA 0.524 5.096 4.570 0.004 0.000 0.264 128 c C 2.333 176.429 174.090 0.010 0.000 1.334 128 c CA 0.558 56.894 56.329 0.011 0.000 1.731 128 c CB -0.996 41.520 42.510 0.010 0.000 1.852 128 c HN 2.072 nan 8.230 nan 0.000 0.566 129 G N 1.254 110.062 108.800 0.013 0.000 2.198 129 G HA2 -0.157 3.805 3.960 0.004 0.000 0.257 129 G HA3 -0.157 3.805 3.960 0.004 0.000 0.257 129 G C 0.031 174.940 174.900 0.014 0.000 1.042 129 G CA 0.616 45.724 45.100 0.013 0.000 0.791 129 G HN 0.936 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.019 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.313 62.300 0.023 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556