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 141l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEMA VNLAKSRWYN QTPNRAKRII 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 0.000 175.772 176.300 -0.881 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.875 0.000 0.988 1 M CB 0.000 31.714 32.600 -1.476 0.000 1.302 2 N N 1.844 120.098 118.700 -0.743 0.000 3.020 2 N HA 0.457 5.196 4.740 -0.001 0.000 0.248 2 N C -0.133 175.212 175.510 -0.275 0.000 1.480 2 N CA -0.624 52.209 53.050 -0.363 0.000 0.874 2 N CB 0.301 38.739 38.487 -0.082 0.000 1.433 2 N HN 0.640 nan 8.380 nan 0.000 0.530 3 I N -0.181 120.339 120.570 -0.084 0.000 2.145 3 I HA -0.119 4.050 4.170 -0.001 0.000 0.244 3 I C 1.236 177.193 176.117 -0.267 0.000 1.075 3 I CA 1.601 62.793 61.300 -0.181 0.000 1.332 3 I CB -0.521 37.329 38.000 -0.249 0.000 1.033 3 I HN 0.609 nan 8.210 nan 0.000 0.410 4 F N 0.828 120.704 119.950 -0.122 0.000 2.102 4 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 4 F C 2.529 178.368 175.800 0.064 0.000 1.105 4 F CA 1.878 59.854 58.000 -0.040 0.000 1.239 4 F CB -0.816 38.132 39.000 -0.086 0.000 0.991 4 F HN 0.114 nan 8.300 nan 0.000 0.474 5 E N -0.127 120.138 120.200 0.108 0.000 2.077 5 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 5 E C 2.232 178.781 176.600 -0.084 0.000 0.989 5 E CA 1.352 57.746 56.400 -0.010 0.000 0.800 5 E CB -0.292 29.329 29.700 -0.131 0.000 0.746 5 E HN 0.397 nan 8.360 nan 0.000 0.452 6 M N 0.631 120.098 119.600 -0.222 0.000 2.065 6 M HA -0.203 4.276 4.480 -0.001 0.000 0.259 6 M C 2.124 178.349 176.300 -0.126 0.000 1.069 6 M CA 1.564 56.661 55.300 -0.339 0.000 1.110 6 M CB -0.023 32.312 32.600 -0.443 0.000 1.328 6 M HN 0.149 nan 8.290 nan 0.000 0.405 7 L N -0.362 120.810 121.223 -0.085 0.000 2.156 7 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 7 L C 2.571 179.392 176.870 -0.082 0.000 1.095 7 L CA 0.850 55.635 54.840 -0.091 0.000 0.770 7 L CB -0.478 41.446 42.059 -0.225 0.000 0.914 7 L HN 0.327 nan 8.230 nan 0.000 0.439 8 R N 0.707 121.194 120.500 -0.021 0.000 2.115 8 R HA -0.118 4.221 4.340 -0.001 0.000 0.230 8 R C 1.942 178.215 176.300 -0.045 0.000 1.111 8 R CA 1.476 57.510 56.100 -0.110 0.000 0.976 8 R CB -0.413 29.880 30.300 -0.013 0.000 0.870 8 R HN 0.284 nan 8.270 nan 0.000 0.445 9 I N 0.254 120.837 120.570 0.022 0.000 2.286 9 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 9 I C 1.370 177.538 176.117 0.084 0.000 1.104 9 I CA 1.391 62.736 61.300 0.075 0.000 1.397 9 I CB -0.218 37.888 38.000 0.177 0.000 1.072 9 I HN 0.175 nan 8.210 nan 0.000 0.417 10 D N 0.395 120.867 120.400 0.120 0.000 2.149 10 D HA -0.128 4.512 4.640 -0.001 0.000 0.201 10 D C 2.082 178.429 176.300 0.077 0.000 0.972 10 D CA 1.071 55.145 54.000 0.123 0.000 0.835 10 D CB -0.027 40.881 40.800 0.179 0.000 0.966 10 D HN 0.296 nan 8.370 nan 0.000 0.476 11 E N 0.016 120.238 120.200 0.036 0.000 2.276 11 E HA 0.207 4.556 4.350 -0.001 0.000 0.193 11 E C 1.379 177.985 176.600 0.010 0.000 0.983 11 E CA 0.522 56.957 56.400 0.059 0.000 0.861 11 E CB 0.604 30.340 29.700 0.059 0.000 0.817 11 E HN 0.205 nan 8.360 nan 0.000 0.485 12 G N 1.411 110.186 108.800 -0.042 0.000 2.741 12 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.222 12 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.222 12 G C -0.962 173.883 174.900 -0.091 0.000 1.364 12 G CA -0.147 44.911 45.100 -0.070 0.000 0.866 12 G HN 0.207 nan 8.290 nan 0.000 0.555 13 L N -0.321 120.848 121.223 -0.090 0.000 2.516 13 L HA 0.857 5.197 4.340 -0.001 0.000 0.267 13 L C -0.261 176.570 176.870 -0.064 0.000 0.957 13 L CA -0.577 54.224 54.840 -0.065 0.000 0.860 13 L CB 1.716 43.739 42.059 -0.059 0.000 1.265 13 L HN 0.833 nan 8.230 nan 0.000 0.403 14 R N 5.323 125.810 120.500 -0.021 0.000 2.575 14 R HA 0.494 4.833 4.340 -0.001 0.000 0.293 14 R C -0.013 176.342 176.300 0.092 0.000 0.983 14 R CA -0.744 55.346 56.100 -0.017 0.000 0.887 14 R CB 1.993 32.185 30.300 -0.179 0.000 1.184 14 R HN 0.727 nan 8.270 nan 0.000 0.445 15 L N 1.547 122.809 121.223 0.065 0.000 2.591 15 L HA 0.161 4.501 4.340 -0.001 0.000 0.228 15 L C 0.158 177.084 176.870 0.094 0.000 1.133 15 L CA 0.853 55.737 54.840 0.074 0.000 0.880 15 L CB -0.137 41.947 42.059 0.042 0.000 1.033 15 L HN 0.343 nan 8.230 nan 0.000 0.450 16 K N 0.244 120.720 120.400 0.128 0.000 2.267 16 K HA 0.491 4.810 4.320 -0.001 0.000 0.246 16 K C -0.420 176.314 176.600 0.222 0.000 0.954 16 K CA -0.965 55.404 56.287 0.136 0.000 0.824 16 K CB 2.611 35.173 32.500 0.104 0.000 1.167 16 K HN -0.138 nan 8.250 nan 0.000 0.431 17 I N 2.962 123.628 120.570 0.161 0.000 2.775 17 I HA -0.099 4.071 4.170 -0.001 0.000 0.290 17 I C -0.285 175.997 176.117 0.275 0.000 1.203 17 I CA 0.526 61.923 61.300 0.162 0.000 1.433 17 I CB -0.160 37.880 38.000 0.067 0.000 1.354 17 I HN 0.575 nan 8.210 nan 0.000 0.579 18 Y N 4.592 124.999 120.300 0.178 0.000 2.715 18 Y HA 0.623 5.172 4.550 -0.001 0.000 0.331 18 Y C -1.245 174.751 175.900 0.159 0.000 1.197 18 Y CA -1.577 56.616 58.100 0.155 0.000 1.079 18 Y CB 0.892 39.405 38.460 0.089 0.000 1.298 18 Y HN 0.226 nan 8.280 nan 0.000 0.477 19 K N 2.229 122.742 120.400 0.188 0.000 2.206 19 K HA 0.210 4.530 4.320 -0.001 0.000 0.264 19 K C -0.923 175.735 176.600 0.096 0.000 0.967 19 K CA -0.775 55.492 56.287 -0.033 0.000 0.844 19 K CB 1.381 33.800 32.500 -0.135 0.000 1.099 19 K HN 0.865 nan 8.250 nan 0.000 0.441 20 D N 0.864 121.252 120.400 -0.019 0.000 2.325 20 D HA -0.087 4.553 4.640 -0.001 0.000 0.262 20 D C 1.189 177.507 176.300 0.031 0.000 1.263 20 D CA -0.016 54.039 54.000 0.092 0.000 1.020 20 D CB -0.069 40.781 40.800 0.084 0.000 1.117 20 D HN 0.550 nan 8.370 nan 0.000 0.545 21 T N -3.249 111.331 114.554 0.042 0.000 2.962 21 T HA -0.108 4.241 4.350 -0.001 0.000 0.270 21 T C 1.089 175.741 174.700 -0.080 0.000 1.088 21 T CA 0.865 62.964 62.100 -0.001 0.000 1.127 21 T CB -0.257 68.629 68.868 0.029 0.000 0.883 21 T HN 0.443 nan 8.240 nan 0.000 0.493 22 E N 0.888 120.991 120.200 -0.162 0.000 2.479 22 E HA 0.264 4.613 4.350 -0.001 0.000 0.193 22 E C 1.503 177.737 176.600 -0.610 0.000 1.049 22 E CA 0.451 56.636 56.400 -0.359 0.000 0.870 22 E CB 0.275 29.730 29.700 -0.409 0.000 0.944 22 E HN 0.730 nan 8.360 nan 0.000 0.492 23 G N 1.331 109.867 108.800 -0.440 0.000 2.141 23 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.231 23 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.231 23 G C -0.317 174.319 174.900 -0.441 0.000 0.984 23 G CA -0.135 44.726 45.100 -0.399 0.000 0.660 23 G HN 0.140 nan 8.290 nan 0.000 0.525 24 Y N -0.277 119.901 120.300 -0.203 0.000 2.334 24 Y HA 0.640 5.190 4.550 -0.001 0.000 0.328 24 Y C 0.728 176.463 175.900 -0.275 0.000 1.130 24 Y CA -2.079 55.877 58.100 -0.240 0.000 1.163 24 Y CB 0.471 38.859 38.460 -0.119 0.000 1.207 24 Y HN 0.151 nan 8.280 nan 0.000 0.471 25 Y N 1.617 121.969 120.300 0.087 0.000 2.721 25 Y HA 0.205 4.754 4.550 -0.001 0.000 0.329 25 Y C 0.704 176.519 175.900 -0.141 0.000 1.211 25 Y CA 0.333 58.406 58.100 -0.045 0.000 1.512 25 Y CB -0.037 38.415 38.460 -0.014 0.000 1.249 25 Y HN 0.555 nan 8.280 nan 0.000 0.549 26 T N 4.379 118.825 114.554 -0.180 0.000 2.812 26 T HA 0.743 5.092 4.350 -0.001 0.000 0.294 26 T C -1.226 173.224 174.700 -0.416 0.000 1.159 26 T CA -0.744 61.136 62.100 -0.368 0.000 1.008 26 T CB 2.138 70.591 68.868 -0.692 0.000 1.289 26 T HN 0.511 nan 8.240 nan 0.000 0.514 27 I N -0.810 119.690 120.570 -0.116 0.000 3.066 27 I HA 0.541 4.711 4.170 -0.001 0.000 0.307 27 I C 0.535 176.831 176.117 0.300 0.000 1.366 27 I CA 0.374 61.768 61.300 0.157 0.000 0.972 27 I CB 1.504 39.588 38.000 0.140 0.000 1.307 27 I HN 0.917 nan 8.210 nan 0.000 0.470 28 G N 4.393 113.375 108.800 0.302 0.000 2.561 28 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.289 28 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.289 28 G C -0.118 174.888 174.900 0.177 0.000 1.169 28 G CA 0.444 45.662 45.100 0.197 0.000 0.980 28 G HN 0.751 nan 8.290 nan 0.000 0.550 29 I N 2.626 123.262 120.570 0.110 0.000 2.417 29 I HA 0.495 4.664 4.170 -0.001 0.000 0.283 29 I C 1.348 177.577 176.117 0.187 0.000 1.121 29 I CA 0.831 62.102 61.300 -0.047 0.000 1.211 29 I CB 0.396 38.036 38.000 -0.600 0.000 1.492 29 I HN 1.802 nan 8.210 nan 0.000 0.522 30 G N 2.681 111.665 108.800 0.306 0.000 2.160 30 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.251 30 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.251 30 G C 0.214 175.266 174.900 0.254 0.000 1.008 30 G CA 0.017 45.340 45.100 0.373 0.000 0.724 30 G HN 0.718 nan 8.290 nan 0.000 0.514 31 H N -0.219 118.944 119.070 0.154 0.000 2.934 31 H HA 0.498 5.053 4.556 -0.001 0.000 0.273 31 H C 0.714 176.036 175.328 -0.010 0.000 1.121 31 H CA -0.708 55.374 56.048 0.058 0.000 1.451 31 H CB 0.335 30.153 29.762 0.093 0.000 1.469 31 H HN 0.370 nan 8.280 nan 0.000 0.476 32 L N 5.753 126.700 121.223 -0.461 0.000 2.462 32 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 32 L C -0.185 176.506 176.870 -0.298 0.000 1.166 32 L CA 0.497 55.159 54.840 -0.296 0.000 0.880 32 L CB 0.231 42.146 42.059 -0.241 0.000 1.142 32 L HN 0.858 nan 8.230 nan 0.000 0.473 33 L N 3.202 124.371 121.223 -0.090 0.000 2.200 33 L HA 0.263 4.603 4.340 -0.001 0.000 0.200 33 L C 0.860 177.714 176.870 -0.027 0.000 1.072 33 L CA 0.728 55.565 54.840 -0.006 0.000 0.787 33 L CB -0.032 42.070 42.059 0.072 0.000 0.957 33 L HN 0.805 nan 8.230 nan 0.000 0.459 34 T N -2.061 112.485 114.554 -0.014 0.000 2.827 34 T HA 0.211 4.561 4.350 -0.001 0.000 0.328 34 T C -0.393 174.250 174.700 -0.095 0.000 1.598 34 T CA -0.641 61.433 62.100 -0.043 0.000 1.043 34 T CB 1.518 70.401 68.868 0.025 0.000 1.447 34 T HN -0.033 nan 8.240 nan 0.000 0.491 35 K N 0.801 121.065 120.400 -0.227 0.000 2.352 35 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 35 K C 1.035 177.612 176.600 -0.039 0.000 1.038 35 K CA -0.013 56.011 56.287 -0.438 0.000 1.023 35 K CB 0.314 32.397 32.500 -0.695 0.000 0.840 35 K HN 0.499 nan 8.250 nan 0.000 0.519 36 S N 2.296 118.010 115.700 0.024 0.000 2.568 36 S HA 0.056 4.525 4.470 -0.001 0.000 0.282 36 S C -1.769 172.948 174.600 0.194 0.000 1.338 36 S CA -1.173 57.081 58.200 0.091 0.000 1.045 36 S CB 0.688 63.928 63.200 0.067 0.000 0.873 36 S HN -0.052 nan 8.310 nan 0.000 0.516 37 P HA 0.109 nan 4.420 nan 0.000 0.241 37 P C 0.063 177.554 177.300 0.317 0.000 1.191 37 P CA 0.182 63.407 63.100 0.208 0.000 0.771 37 P CB -0.001 31.770 31.700 0.118 0.000 0.929 38 S N 0.324 116.158 115.700 0.224 0.000 2.489 38 S HA 0.195 4.665 4.470 -0.001 0.000 0.277 38 S C 1.032 175.618 174.600 -0.022 0.000 1.230 38 S CA -0.674 57.597 58.200 0.119 0.000 1.053 38 S CB 0.131 63.360 63.200 0.049 0.000 0.955 38 S HN -0.128 nan 8.310 nan 0.000 0.488 39 L N 6.100 127.230 121.223 -0.154 0.000 2.141 39 L HA 0.037 4.377 4.340 -0.001 0.000 0.209 39 L C 1.831 178.523 176.870 -0.296 0.000 1.094 39 L CA 1.730 56.271 54.840 -0.498 0.000 0.763 39 L CB -0.660 41.211 42.059 -0.314 0.000 0.908 39 L HN 0.657 nan 8.230 nan 0.000 0.437 40 N N 0.237 118.851 118.700 -0.143 0.000 2.142 40 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 40 N C 1.864 177.322 175.510 -0.086 0.000 1.023 40 N CA 1.496 54.489 53.050 -0.095 0.000 0.852 40 N CB -0.404 38.053 38.487 -0.049 0.000 0.998 40 N HN 0.482 nan 8.380 nan 0.000 0.424 41 A N 1.192 123.971 122.820 -0.067 0.000 1.940 41 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 41 A C 2.365 179.914 177.584 -0.059 0.000 1.176 41 A CA 1.969 53.982 52.037 -0.041 0.000 0.631 41 A CB -0.694 18.302 19.000 -0.006 0.000 0.814 41 A HN 0.339 nan 8.150 nan 0.000 0.446 42 A N -0.414 122.327 122.820 -0.131 0.000 1.930 42 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 42 A C 2.096 179.615 177.584 -0.109 0.000 1.175 42 A CA 1.661 53.614 52.037 -0.140 0.000 0.627 42 A CB -0.348 18.432 19.000 -0.366 0.000 0.815 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 K N -0.416 119.907 120.400 -0.129 0.000 2.097 43 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 43 K C 2.397 178.970 176.600 -0.044 0.000 1.050 43 K CA 1.248 57.487 56.287 -0.081 0.000 0.938 43 K CB -0.164 32.287 32.500 -0.082 0.000 0.718 43 K HN 0.453 nan 8.250 nan 0.000 0.442 44 S N 0.993 116.669 115.700 -0.041 0.000 2.368 44 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 44 S C 1.820 176.413 174.600 -0.011 0.000 1.029 44 S CA 1.134 59.320 58.200 -0.023 0.000 0.988 44 S CB -0.051 63.136 63.200 -0.020 0.000 0.838 44 S HN 0.180 nan 8.310 nan 0.000 0.462 45 E N 0.945 121.140 120.200 -0.008 0.000 2.077 45 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 45 E C 2.091 178.705 176.600 0.024 0.000 0.989 45 E CA 0.943 57.350 56.400 0.012 0.000 0.800 45 E CB -0.685 29.028 29.700 0.021 0.000 0.746 45 E HN 0.490 nan 8.360 nan 0.000 0.452 46 L N 1.859 123.091 121.223 0.016 0.000 2.017 46 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 46 L C 1.540 178.411 176.870 0.002 0.000 1.073 46 L CA 1.955 56.805 54.840 0.017 0.000 0.745 46 L CB -0.531 41.532 42.059 0.008 0.000 0.894 46 L HN -0.082 nan 8.230 nan 0.000 0.432 47 D N -0.357 120.041 120.400 -0.003 0.000 2.117 47 D HA -0.220 4.419 4.640 -0.001 0.000 0.198 47 D C 2.131 178.429 176.300 -0.003 0.000 0.982 47 D CA 1.498 55.495 54.000 -0.005 0.000 0.828 47 D CB -0.094 40.701 40.800 -0.008 0.000 0.967 47 D HN 0.430 nan 8.370 nan 0.000 0.464 48 K N 0.805 121.205 120.400 0.000 0.000 2.057 48 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 48 K C 1.943 178.545 176.600 0.003 0.000 1.049 48 K CA 1.452 57.741 56.287 0.003 0.000 0.931 48 K CB -0.057 32.446 32.500 0.006 0.000 0.714 48 K HN 0.025 nan 8.250 nan 0.000 0.440 49 A N 0.932 123.755 122.820 0.005 0.000 1.930 49 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 49 A C 1.995 179.561 177.584 -0.030 0.000 1.175 49 A CA 1.183 53.213 52.037 -0.011 0.000 0.627 49 A CB -0.305 18.680 19.000 -0.025 0.000 0.815 49 A HN 0.322 nan 8.150 nan 0.000 0.443 50 I N -1.669 118.886 120.570 -0.025 0.000 2.703 50 I HA 0.115 4.285 4.170 -0.001 0.000 0.259 50 I C 1.791 177.902 176.117 -0.011 0.000 1.151 50 I CA 1.489 62.776 61.300 -0.022 0.000 1.470 50 I CB -1.380 36.610 38.000 -0.016 0.000 1.112 50 I HN 0.534 nan 8.210 nan 0.000 0.437 51 G N 2.595 111.390 108.800 -0.008 0.000 2.140 51 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.211 51 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.211 51 G C 0.345 175.243 174.900 -0.004 0.000 1.013 51 G CA 0.323 45.420 45.100 -0.005 0.000 0.705 51 G HN 0.596 nan 8.290 nan 0.000 0.508 52 R N -1.866 118.632 120.500 -0.004 0.000 2.741 52 R HA 0.487 4.826 4.340 -0.001 0.000 0.274 52 R C -1.361 174.937 176.300 -0.004 0.000 1.029 52 R CA -0.894 55.204 56.100 -0.003 0.000 0.880 52 R CB 0.105 30.404 30.300 -0.002 0.000 1.264 52 R HN 0.028 nan 8.270 nan 0.000 0.465 53 N N 0.491 119.189 118.700 -0.003 0.000 2.439 53 N HA 0.079 4.818 4.740 -0.001 0.000 0.243 53 N C 0.568 176.076 175.510 -0.003 0.000 1.088 53 N CA 0.195 53.242 53.050 -0.004 0.000 0.940 53 N CB 1.350 39.834 38.487 -0.004 0.000 1.180 53 N HN 0.650 nan 8.380 nan 0.000 0.505 54 T N 0.018 114.570 114.554 -0.004 0.000 3.044 54 T HA 0.043 4.392 4.350 -0.001 0.000 0.255 54 T C 0.900 175.600 174.700 -0.000 0.000 1.073 54 T CA 0.078 62.178 62.100 -0.000 0.000 1.125 54 T CB -0.105 68.763 68.868 0.002 0.000 0.908 54 T HN 0.523 nan 8.240 nan 0.000 0.480 55 N N 0.899 119.596 118.700 -0.005 0.000 2.747 55 N HA -0.150 4.589 4.740 -0.001 0.000 0.249 55 N C 0.933 176.441 175.510 -0.003 0.000 1.107 55 N CA 1.442 54.488 53.050 -0.006 0.000 0.707 55 N CB -1.588 36.898 38.487 -0.002 0.000 1.054 55 N HN 1.123 nan 8.380 nan 0.000 0.555 56 G N -2.847 105.950 108.800 -0.005 0.000 2.162 56 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 56 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 56 G C -0.045 174.870 174.900 0.025 0.000 0.976 56 G CA 0.526 45.628 45.100 0.002 0.000 0.655 56 G HN 0.913 nan 8.290 nan 0.000 0.533 57 V N 1.629 121.556 119.914 0.023 0.000 2.735 57 V HA 0.817 4.937 4.120 -0.001 0.000 0.310 57 V C 0.521 176.631 176.094 0.027 0.000 1.061 57 V CA -0.459 61.860 62.300 0.031 0.000 0.913 57 V CB 1.946 33.784 31.823 0.026 0.000 1.005 57 V HN 0.717 nan 8.190 nan 0.000 0.428 58 I N 0.503 121.094 120.570 0.035 0.000 3.206 58 I HA 0.902 5.071 4.170 -0.001 0.000 0.313 58 I C 0.137 176.271 176.117 0.028 0.000 1.103 58 I CA -0.631 60.686 61.300 0.028 0.000 0.985 58 I CB 2.527 40.544 38.000 0.029 0.000 1.240 58 I HN 0.669 nan 8.210 nan 0.000 0.464 59 T N -1.194 113.373 114.554 0.023 0.000 2.912 59 T HA 0.343 4.692 4.350 -0.001 0.000 0.280 59 T C 0.713 175.429 174.700 0.027 0.000 0.989 59 T CA -0.537 61.576 62.100 0.021 0.000 0.995 59 T CB 1.914 70.791 68.868 0.016 0.000 1.077 59 T HN 0.873 nan 8.240 nan 0.000 0.531 60 K N 0.142 120.556 120.400 0.024 0.000 2.063 60 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 60 K C 1.603 178.225 176.600 0.036 0.000 1.048 60 K CA 1.919 58.223 56.287 0.028 0.000 0.928 60 K CB -0.257 32.255 32.500 0.020 0.000 0.713 60 K HN 0.624 nan 8.250 nan 0.000 0.442 61 D N 0.538 120.954 120.400 0.028 0.000 2.144 61 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 61 D C 1.706 178.027 176.300 0.036 0.000 0.984 61 D CA 1.227 55.244 54.000 0.028 0.000 0.834 61 D CB -0.033 40.777 40.800 0.017 0.000 0.955 61 D HN 0.403 nan 8.370 nan 0.000 0.465 62 E N 0.810 121.028 120.200 0.029 0.000 2.072 62 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 62 E C 2.194 178.818 176.600 0.040 0.000 0.985 62 E CA 0.859 57.274 56.400 0.025 0.000 0.801 62 E CB -0.037 29.672 29.700 0.015 0.000 0.750 62 E HN 0.168 nan 8.360 nan 0.000 0.452 63 A N 1.531 124.384 122.820 0.055 0.000 1.883 63 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 63 A C 1.941 179.612 177.584 0.144 0.000 1.186 63 A CA 1.775 53.861 52.037 0.082 0.000 0.624 63 A CB -0.527 18.515 19.000 0.070 0.000 0.822 63 A HN 0.184 nan 8.150 nan 0.000 0.444 64 E N -0.850 119.437 120.200 0.146 0.000 2.150 64 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 64 E C 2.078 178.799 176.600 0.202 0.000 0.985 64 E CA 1.349 57.883 56.400 0.223 0.000 0.814 64 E CB -0.079 29.709 29.700 0.145 0.000 0.752 64 E HN 0.669 nan 8.360 nan 0.000 0.466 65 K N 0.855 121.326 120.400 0.117 0.000 2.062 65 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 65 K C 2.000 178.664 176.600 0.107 0.000 1.051 65 K CA 0.693 57.031 56.287 0.085 0.000 0.941 65 K CB 0.042 32.566 32.500 0.040 0.000 0.719 65 K HN 0.042 nan 8.250 nan 0.000 0.440 66 L N 0.177 121.454 121.223 0.090 0.000 2.083 66 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 66 L C 2.326 179.361 176.870 0.274 0.000 1.083 66 L CA 0.846 55.718 54.840 0.054 0.000 0.752 66 L CB -0.511 41.453 42.059 -0.158 0.000 0.899 66 L HN 0.206 nan 8.230 nan 0.000 0.433 67 F N 1.493 121.546 119.950 0.171 0.000 2.102 67 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 67 F C 2.456 178.446 175.800 0.317 0.000 1.105 67 F CA 1.433 59.602 58.000 0.282 0.000 1.239 67 F CB -0.560 38.591 39.000 0.252 0.000 0.991 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.539 119.360 118.700 0.203 0.000 2.104 68 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 68 N C 1.835 177.421 175.510 0.126 0.000 1.024 68 N CA 1.720 54.851 53.050 0.136 0.000 0.853 68 N CB -0.562 37.970 38.487 0.075 0.000 1.008 68 N HN 0.530 nan 8.380 nan 0.000 0.424 69 Q N 0.332 120.210 119.800 0.130 0.000 2.124 69 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 69 Q C 1.117 177.193 176.000 0.126 0.000 0.977 69 Q CA 1.033 56.900 55.803 0.107 0.000 0.850 69 Q CB 0.004 28.795 28.738 0.089 0.000 0.901 69 Q HN 0.329 nan 8.270 nan 0.000 0.429 70 D N -0.053 120.470 120.400 0.205 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 70 D C 1.970 178.412 176.300 0.236 0.000 0.978 70 D CA 0.845 54.987 54.000 0.237 0.000 0.833 70 D CB -0.067 40.954 40.800 0.369 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.022 121.028 119.914 0.153 0.000 2.307 71 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 71 V C 2.140 178.229 176.094 -0.008 0.000 1.045 71 V CA 1.771 64.053 62.300 -0.030 0.000 1.024 71 V CB -0.437 31.080 31.823 -0.510 0.000 0.651 71 V HN 0.082 nan 8.190 nan 0.000 0.449 72 D N 0.382 120.797 120.400 0.027 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 72 D C 2.115 178.422 176.300 0.013 0.000 0.994 72 D CA 1.706 55.722 54.000 0.027 0.000 0.830 72 D CB -0.169 40.659 40.800 0.046 0.000 0.959 72 D HN 0.367 nan 8.370 nan 0.000 0.452 73 A N 0.397 123.234 122.820 0.028 0.000 1.902 73 A HA 0.024 4.344 4.320 -0.001 0.000 0.217 73 A C 2.374 179.956 177.584 -0.005 0.000 1.181 73 A CA 2.320 54.363 52.037 0.011 0.000 0.623 73 A CB -1.073 17.937 19.000 0.016 0.000 0.818 73 A HN 0.328 nan 8.150 nan 0.000 0.443 74 A N -0.454 122.378 122.820 0.019 0.000 1.858 74 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 74 A C 2.238 179.802 177.584 -0.033 0.000 1.190 74 A CA 1.897 53.945 52.037 0.018 0.000 0.617 74 A CB -1.145 17.919 19.000 0.107 0.000 0.827 74 A HN 0.428 nan 8.150 nan 0.000 0.443 75 V N -0.135 119.749 119.914 -0.049 0.000 2.282 75 V HA -0.327 3.793 4.120 -0.001 0.000 0.249 75 V C 2.689 178.690 176.094 -0.155 0.000 1.057 75 V CA 2.539 64.765 62.300 -0.123 0.000 1.032 75 V CB -0.821 30.949 31.823 -0.089 0.000 0.645 75 V HN 0.541 nan 8.190 nan 0.000 0.447 76 R N -0.165 120.281 120.500 -0.089 0.000 2.092 76 R HA -0.081 4.259 4.340 -0.001 0.000 0.231 76 R C 2.462 178.715 176.300 -0.078 0.000 1.119 76 R CA 1.357 57.410 56.100 -0.079 0.000 0.970 76 R CB -0.819 29.456 30.300 -0.042 0.000 0.864 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 G N 0.820 109.581 108.800 -0.065 0.000 2.418 77 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 77 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 77 G C 1.410 176.267 174.900 -0.072 0.000 1.158 77 G CA 0.674 45.741 45.100 -0.055 0.000 0.771 77 G HN 0.189 nan 8.290 nan 0.000 0.545 78 I N 0.388 120.894 120.570 -0.108 0.000 2.179 78 I HA -0.132 4.037 4.170 -0.001 0.000 0.242 78 I C 2.599 178.625 176.117 -0.153 0.000 1.088 78 I CA 0.793 62.013 61.300 -0.134 0.000 1.357 78 I CB -0.135 37.718 38.000 -0.245 0.000 1.051 78 I HN 0.128 nan 8.210 nan 0.000 0.409 79 L N -0.144 120.960 121.223 -0.198 0.000 2.275 79 L HA -0.127 4.213 4.340 -0.001 0.000 0.215 79 L C 2.395 179.220 176.870 -0.075 0.000 1.119 79 L CA 0.975 55.724 54.840 -0.152 0.000 0.790 79 L CB -0.475 41.488 42.059 -0.160 0.000 0.919 79 L HN 0.163 nan 8.230 nan 0.000 0.443 80 R N -0.551 119.911 120.500 -0.062 0.000 2.280 80 R HA 0.056 4.396 4.340 -0.001 0.000 0.195 80 R C 0.674 176.958 176.300 -0.025 0.000 0.935 80 R CA -0.144 55.934 56.100 -0.036 0.000 1.033 80 R CB 0.054 30.335 30.300 -0.032 0.000 0.964 80 R HN 0.227 nan 8.270 nan 0.000 0.489 81 N N 0.843 119.527 118.700 -0.028 0.000 2.422 81 N HA 0.052 4.792 4.740 -0.001 0.000 0.264 81 N C 0.535 176.045 175.510 -0.001 0.000 1.063 81 N CA 0.112 53.154 53.050 -0.013 0.000 0.959 81 N CB 1.666 40.146 38.487 -0.011 0.000 1.087 81 N HN 0.038 nan 8.380 nan 0.000 0.483 82 A N 4.910 127.731 122.820 0.003 0.000 1.978 82 A HA -0.166 4.154 4.320 -0.001 0.000 0.220 82 A C 1.861 179.455 177.584 0.016 0.000 1.170 82 A CA 1.468 53.511 52.037 0.009 0.000 0.636 82 A CB -0.070 18.934 19.000 0.006 0.000 0.810 82 A HN 0.805 nan 8.150 nan 0.000 0.448 83 K N -0.602 119.808 120.400 0.018 0.000 2.211 83 K HA 0.222 4.541 4.320 -0.001 0.000 0.201 83 K C 1.687 178.309 176.600 0.038 0.000 1.052 83 K CA 0.776 57.079 56.287 0.026 0.000 0.973 83 K CB -0.170 32.345 32.500 0.025 0.000 0.766 83 K HN 0.428 nan 8.250 nan 0.000 0.466 84 L N 1.172 122.416 121.223 0.035 0.000 2.095 84 L HA -0.026 4.313 4.340 -0.001 0.000 0.204 84 L C 2.547 179.466 176.870 0.082 0.000 1.080 84 L CA 0.867 55.740 54.840 0.055 0.000 0.759 84 L CB -0.385 41.696 42.059 0.037 0.000 0.914 84 L HN 0.104 nan 8.230 nan 0.000 0.439 85 K N 0.533 120.963 120.400 0.050 0.000 2.034 85 K HA -0.205 4.114 4.320 -0.001 0.000 0.214 85 K C -0.466 176.205 176.600 0.119 0.000 1.051 85 K CA 2.020 58.347 56.287 0.066 0.000 0.931 85 K CB -0.836 31.681 32.500 0.028 0.000 0.715 85 K HN 0.196 nan 8.250 nan 0.000 0.446 86 P HA -0.115 nan 4.420 nan 0.000 0.217 86 P C 1.466 178.828 177.300 0.103 0.000 1.150 86 P CA 0.981 64.130 63.100 0.082 0.000 0.832 86 P CB 0.010 31.742 31.700 0.052 0.000 0.787 87 V N -0.937 119.048 119.914 0.117 0.000 2.244 87 V HA -0.269 3.850 4.120 -0.001 0.000 0.244 87 V C 2.443 178.636 176.094 0.165 0.000 1.042 87 V CA 1.788 64.165 62.300 0.129 0.000 1.006 87 V CB -1.613 30.285 31.823 0.124 0.000 0.641 87 V HN -0.019 nan 8.190 nan 0.000 0.446 88 Y N 1.519 121.860 120.300 0.067 0.000 2.102 88 Y HA -0.322 4.226 4.550 -0.002 0.000 0.280 88 Y C 2.406 178.339 175.900 0.055 0.000 1.178 88 Y CA 2.271 60.408 58.100 0.062 0.000 1.146 88 Y CB -0.372 38.113 38.460 0.042 0.000 0.968 88 Y HN 0.321 nan 8.280 nan 0.000 0.504 89 D N -0.881 119.662 120.400 0.239 0.000 2.178 89 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 89 D C 2.380 178.713 176.300 0.054 0.000 0.980 89 D CA 1.624 55.708 54.000 0.141 0.000 0.842 89 D CB -0.453 40.425 40.800 0.130 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.639 115.098 115.700 0.061 0.000 2.522 90 S HA 0.023 4.493 4.470 -0.001 0.000 0.227 90 S C 1.031 175.664 174.600 0.056 0.000 0.986 90 S CA -0.108 58.125 58.200 0.056 0.000 0.929 90 S CB -0.172 63.069 63.200 0.067 0.000 0.769 90 S HN 0.085 nan 8.310 nan 0.000 0.529 91 L N 2.230 123.457 121.223 0.006 0.000 2.439 91 L HA 0.449 4.788 4.340 -0.001 0.000 0.259 91 L C 0.299 177.115 176.870 -0.089 0.000 1.129 91 L CA -0.985 53.854 54.840 -0.002 0.000 0.803 91 L CB 0.360 42.392 42.059 -0.045 0.000 1.161 91 L HN 0.296 nan 8.230 nan 0.000 0.462 92 D N -0.135 120.209 120.400 -0.094 0.000 2.383 92 D HA 0.309 4.948 4.640 -0.001 0.000 0.248 92 D C 0.838 177.020 176.300 -0.196 0.000 1.170 92 D CA -0.109 53.814 54.000 -0.129 0.000 0.977 92 D CB 1.016 41.733 40.800 -0.137 0.000 1.120 92 D HN 0.543 nan 8.370 nan 0.000 0.481 93 A N 0.403 123.127 122.820 -0.158 0.000 1.908 93 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 93 A C 2.145 179.599 177.584 -0.216 0.000 1.181 93 A CA 1.618 53.566 52.037 -0.147 0.000 0.627 93 A CB -1.082 17.888 19.000 -0.051 0.000 0.818 93 A HN 0.444 nan 8.150 nan 0.000 0.445 94 V N -0.085 119.624 119.914 -0.342 0.000 2.358 94 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 94 V C 2.598 178.325 176.094 -0.612 0.000 1.047 94 V CA 2.119 64.036 62.300 -0.639 0.000 1.035 94 V CB -0.829 30.471 31.823 -0.873 0.000 0.658 94 V HN 0.522 nan 8.190 nan 0.000 0.452 95 R N -0.130 120.064 120.500 -0.510 0.000 2.096 95 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 95 R C 2.525 178.584 176.300 -0.402 0.000 1.127 95 R CA 1.196 56.983 56.100 -0.521 0.000 0.968 95 R CB -0.368 29.705 30.300 -0.379 0.000 0.861 95 R HN 0.482 nan 8.270 nan 0.000 0.440 96 R N 0.507 120.809 120.500 -0.330 0.000 2.103 96 R HA -0.145 4.194 4.340 -0.001 0.000 0.242 96 R C 2.332 178.552 176.300 -0.134 0.000 1.142 96 R CA 1.572 57.477 56.100 -0.327 0.000 0.960 96 R CB -0.444 29.527 30.300 -0.549 0.000 0.858 96 R HN 0.222 nan 8.270 nan 0.000 0.439 97 A N 1.154 123.872 122.820 -0.170 0.000 1.933 97 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 97 A C 2.369 179.863 177.584 -0.150 0.000 1.175 97 A CA 1.607 53.595 52.037 -0.083 0.000 0.628 97 A CB -0.534 18.494 19.000 0.047 0.000 0.814 97 A HN 0.409 nan 8.150 nan 0.000 0.444 98 A N -0.612 121.995 122.820 -0.354 0.000 1.933 98 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 98 A C 2.122 179.580 177.584 -0.209 0.000 1.175 98 A CA 1.669 53.434 52.037 -0.454 0.000 0.628 98 A CB -0.535 17.734 19.000 -1.217 0.000 0.814 98 A HN 0.613 nan 8.150 nan 0.000 0.444 99 L N -0.099 121.075 121.223 -0.081 0.000 2.056 99 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 99 L C 2.218 179.152 176.870 0.107 0.000 1.078 99 L CA 1.542 56.477 54.840 0.157 0.000 0.749 99 L CB -0.338 41.877 42.059 0.260 0.000 0.901 99 L HN 0.431 nan 8.230 nan 0.000 0.433 100 I N -0.231 120.399 120.570 0.101 0.000 2.208 100 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 100 I C 2.366 178.535 176.117 0.085 0.000 1.097 100 I CA 1.393 62.746 61.300 0.089 0.000 1.363 100 I CB -0.637 37.399 38.000 0.060 0.000 1.051 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 N N 1.480 120.208 118.700 0.047 0.000 2.043 101 N HA -0.204 4.536 4.740 -0.001 0.000 0.193 101 N C 1.959 177.554 175.510 0.142 0.000 1.037 101 N CA 1.864 54.959 53.050 0.076 0.000 0.851 101 N CB -0.154 38.369 38.487 0.060 0.000 1.027 101 N HN 0.267 nan 8.380 nan 0.000 0.422 102 M N -0.078 119.561 119.600 0.066 0.000 2.159 102 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 102 M C 2.172 178.450 176.300 -0.035 0.000 1.063 102 M CA 1.021 56.283 55.300 -0.063 0.000 1.110 102 M CB -0.061 32.387 32.600 -0.253 0.000 1.374 102 M HN -0.037 nan 8.290 nan 0.000 0.411 103 V N -0.308 119.621 119.914 0.024 0.000 2.358 103 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 103 V C 2.053 178.200 176.094 0.089 0.000 1.047 103 V CA 1.785 64.103 62.300 0.029 0.000 1.035 103 V CB -0.720 31.121 31.823 0.030 0.000 0.658 103 V HN 0.385 nan 8.190 nan 0.000 0.452 104 F N 0.741 120.691 119.950 0.000 0.000 2.095 104 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 104 F C 2.627 178.455 175.800 0.046 0.000 1.104 104 F CA 2.456 60.476 58.000 0.032 0.000 1.232 104 F CB -0.155 38.883 39.000 0.063 0.000 0.987 104 F HN 0.147 nan 8.300 nan 0.000 0.475 105 Q N 0.098 120.090 119.800 0.320 0.000 2.172 105 Q HA -0.159 4.180 4.340 -0.001 0.000 0.200 105 Q C 1.783 177.843 176.000 0.099 0.000 0.964 105 Q CA 1.782 57.726 55.803 0.235 0.000 0.855 105 Q CB -0.053 28.860 28.738 0.293 0.000 0.918 105 Q HN 0.658 nan 8.270 nan 0.000 0.444 106 M N -2.890 116.730 119.600 0.033 0.000 2.300 106 M HA 0.425 4.905 4.480 -0.001 0.000 0.313 106 M C 0.338 176.631 176.300 -0.012 0.000 0.988 106 M CA 0.386 55.691 55.300 0.008 0.000 1.012 106 M CB 1.567 34.152 32.600 -0.025 0.000 1.586 106 M HN 0.060 nan 8.290 nan 0.000 0.562 107 G N 2.553 111.334 108.800 -0.032 0.000 2.716 107 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.686 107 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.686 107 G C 0.015 174.902 174.900 -0.022 0.000 1.337 107 G CA 0.128 45.206 45.100 -0.036 0.000 0.829 107 G HN 0.693 nan 8.290 nan 0.000 0.599 108 E N -0.257 119.930 120.200 -0.021 0.000 2.118 108 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 108 E C 2.431 179.033 176.600 0.004 0.000 0.992 108 E CA 2.542 58.934 56.400 -0.012 0.000 0.804 108 E CB -0.349 29.340 29.700 -0.018 0.000 0.741 108 E HN 0.879 nan 8.360 nan 0.000 0.458 109 T N -1.565 112.991 114.554 0.005 0.000 2.737 109 T HA -0.025 4.325 4.350 -0.001 0.000 0.265 109 T C 2.063 176.790 174.700 0.045 0.000 1.038 109 T CA 1.072 63.183 62.100 0.018 0.000 1.144 109 T CB -1.027 67.846 68.868 0.008 0.000 0.866 109 T HN 0.289 nan 8.240 nan 0.000 0.434 110 G N 1.460 110.290 108.800 0.050 0.000 2.459 110 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 110 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 110 G C 1.682 176.693 174.900 0.184 0.000 1.183 110 G CA 1.138 46.301 45.100 0.106 0.000 0.776 110 G HN 0.477 nan 8.290 nan 0.000 0.552 111 V N 1.657 121.605 119.914 0.056 0.000 2.427 111 V HA -0.087 4.033 4.120 -0.001 0.000 0.248 111 V C 3.315 179.487 176.094 0.129 0.000 1.051 111 V CA 1.797 64.101 62.300 0.007 0.000 1.048 111 V CB -0.928 30.825 31.823 -0.117 0.000 0.666 111 V HN 0.477 nan 8.190 nan 0.000 0.456 112 A N 0.822 123.693 122.820 0.085 0.000 2.076 112 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 112 A C 2.320 179.966 177.584 0.103 0.000 1.160 112 A CA 1.772 53.854 52.037 0.076 0.000 0.653 112 A CB -1.023 18.003 19.000 0.043 0.000 0.801 112 A HN 0.563 nan 8.150 nan 0.000 0.455 113 G N -1.769 107.117 108.800 0.143 0.000 2.509 113 G HA2 0.008 3.968 3.960 -0.001 0.000 0.218 113 G HA3 0.008 3.968 3.960 -0.001 0.000 0.218 113 G C 0.489 175.410 174.900 0.035 0.000 1.124 113 G CA 0.189 45.337 45.100 0.080 0.000 0.776 113 G HN 0.403 nan 8.290 nan 0.000 0.547 114 F N 2.066 121.991 119.950 -0.041 0.000 2.833 114 F HA 0.249 4.775 4.527 -0.002 0.000 0.327 114 F C 2.019 177.793 175.800 -0.042 0.000 1.184 114 F CA -0.402 57.571 58.000 -0.045 0.000 1.328 114 F CB -0.499 38.455 39.000 -0.078 0.000 1.440 114 F HN -0.085 nan 8.300 nan 0.000 0.569 115 T N -0.147 114.444 114.554 0.061 0.000 2.597 115 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 115 T C 2.085 176.797 174.700 0.020 0.000 1.053 115 T CA 1.957 64.076 62.100 0.032 0.000 1.165 115 T CB -0.095 68.772 68.868 -0.002 0.000 0.863 115 T HN 0.366 nan 8.240 nan 0.000 0.427 116 N N 1.091 119.792 118.700 0.002 0.000 2.120 116 N HA -0.057 4.683 4.740 -0.001 0.000 0.188 116 N C 2.171 177.682 175.510 0.002 0.000 1.024 116 N CA 1.356 54.402 53.050 -0.007 0.000 0.852 116 N CB -0.541 37.934 38.487 -0.021 0.000 1.003 116 N HN 0.356 nan 8.380 nan 0.000 0.424 117 S N 1.452 117.176 115.700 0.040 0.000 2.402 117 S HA 0.025 4.494 4.470 -0.001 0.000 0.229 117 S C 2.212 176.794 174.600 -0.030 0.000 1.021 117 S CA 0.556 58.765 58.200 0.015 0.000 0.974 117 S CB -0.275 62.961 63.200 0.061 0.000 0.800 117 S HN 0.239 nan 8.310 nan 0.000 0.484 118 L N 1.369 122.596 121.223 0.006 0.000 2.046 118 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 118 L C 2.803 179.663 176.870 -0.017 0.000 1.077 118 L CA 1.371 56.209 54.840 -0.003 0.000 0.747 118 L CB -0.507 41.570 42.059 0.031 0.000 0.896 118 L HN 0.283 nan 8.230 nan 0.000 0.432 119 R N 0.588 121.076 120.500 -0.020 0.000 2.081 119 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 119 R C 2.248 178.503 176.300 -0.074 0.000 1.131 119 R CA 1.617 57.695 56.100 -0.037 0.000 0.960 119 R CB -0.220 30.062 30.300 -0.031 0.000 0.856 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 M N 0.345 119.894 119.600 -0.085 0.000 2.159 120 M HA -0.086 4.393 4.480 -0.001 0.000 0.263 120 M C 2.501 178.671 176.300 -0.216 0.000 1.063 120 M CA 1.764 56.981 55.300 -0.138 0.000 1.110 120 M CB -0.208 32.327 32.600 -0.108 0.000 1.374 120 M HN 0.350 nan 8.290 nan 0.000 0.411 121 A N -0.040 122.700 122.820 -0.134 0.000 1.883 121 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 121 A C 2.012 179.507 177.584 -0.148 0.000 1.186 121 A CA 1.718 53.704 52.037 -0.086 0.000 0.624 121 A CB -0.802 18.238 19.000 0.067 0.000 0.822 121 A HN 0.536 nan 8.150 nan 0.000 0.444 122 Q N -0.803 118.950 119.800 -0.078 0.000 2.135 122 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 122 Q C 1.948 177.866 176.000 -0.136 0.000 0.981 122 Q CA 1.721 57.487 55.803 -0.062 0.000 0.856 122 Q CB -0.143 28.577 28.738 -0.029 0.000 0.902 122 Q HN 0.800 nan 8.270 nan 0.000 0.425 123 Q N 0.016 119.698 119.800 -0.197 0.000 2.444 123 Q HA 0.016 4.355 4.340 -0.001 0.000 0.206 123 Q C -0.418 175.358 176.000 -0.373 0.000 0.948 123 Q CA 0.121 55.792 55.803 -0.219 0.000 0.946 123 Q CB 0.363 28.995 28.738 -0.177 0.000 1.027 123 Q HN 0.148 nan 8.270 nan 0.000 0.513 124 K N 0.477 120.491 120.400 -0.644 0.000 3.117 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.269 124 K C -0.717 175.086 176.600 -1.330 0.000 1.098 124 K CA 0.539 56.047 56.287 -1.298 0.000 0.785 124 K CB -1.358 30.766 32.500 -0.625 0.000 1.242 124 K HN 0.284 nan 8.250 nan 0.000 0.491 125 R N 0.321 120.290 120.500 -0.885 0.000 3.171 125 R HA 0.108 4.447 4.340 -0.001 0.000 0.241 125 R C 0.775 176.874 176.300 -0.336 0.000 1.421 125 R CA -0.361 55.446 56.100 -0.489 0.000 1.444 125 R CB -0.136 30.004 30.300 -0.266 0.000 1.247 125 R HN 0.279 nan 8.270 nan 0.000 0.636 126 W N 0.865 122.169 121.300 0.006 0.000 2.317 126 W HA -0.205 4.455 4.660 0.001 0.000 0.318 126 W C 1.153 177.683 176.519 0.019 0.000 1.227 126 W CA 0.658 58.015 57.345 0.021 0.000 1.269 126 W CB -0.077 29.407 29.460 0.039 0.000 1.155 126 W HN 0.379 nan 8.180 nan 0.000 0.484 127 D N 0.046 120.568 120.400 0.203 0.000 2.178 127 D HA -0.135 4.504 4.640 -0.001 0.000 0.202 127 D C 1.727 178.069 176.300 0.071 0.000 0.974 127 D CA 1.476 55.550 54.000 0.124 0.000 0.841 127 D CB -0.532 40.322 40.800 0.089 0.000 0.953 127 D HN 0.344 nan 8.370 nan 0.000 0.478 128 E N 0.177 120.397 120.200 0.033 0.000 2.072 128 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 128 E C 2.012 178.619 176.600 0.013 0.000 0.982 128 E CA 0.385 56.788 56.400 0.005 0.000 0.803 128 E CB -0.148 29.535 29.700 -0.028 0.000 0.755 128 E HN 0.234 nan 8.360 nan 0.000 0.453 129 M N 1.069 120.682 119.600 0.022 0.000 2.117 129 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 129 M C 2.282 178.612 176.300 0.049 0.000 1.065 129 M CA 1.733 57.044 55.300 0.019 0.000 1.114 129 M CB -0.090 32.522 32.600 0.019 0.000 1.361 129 M HN 0.176 nan 8.290 nan 0.000 0.408 130 A N -0.400 122.476 122.820 0.094 0.000 1.933 130 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 130 A C 2.041 179.657 177.584 0.052 0.000 1.175 130 A CA 1.694 53.795 52.037 0.107 0.000 0.628 130 A CB -0.983 18.098 19.000 0.134 0.000 0.814 130 A HN 0.427 nan 8.150 nan 0.000 0.444 131 V N 0.942 120.872 119.914 0.027 0.000 2.358 131 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 131 V C 2.482 178.565 176.094 -0.020 0.000 1.047 131 V CA 2.068 64.359 62.300 -0.015 0.000 1.035 131 V CB -0.824 30.992 31.823 -0.012 0.000 0.658 131 V HN 0.739 nan 8.190 nan 0.000 0.452 132 N N 0.137 118.843 118.700 0.011 0.000 2.188 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 132 N C 1.856 177.420 175.510 0.089 0.000 1.018 132 N CA 1.273 54.339 53.050 0.025 0.000 0.858 132 N CB -0.042 38.459 38.487 0.024 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.694 122.002 121.223 0.141 0.000 2.201 133 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 133 L C 2.463 179.508 176.870 0.292 0.000 1.105 133 L CA 0.866 55.902 54.840 0.326 0.000 0.775 133 L CB -0.298 41.976 42.059 0.358 0.000 0.913 133 L HN 0.162 nan 8.230 nan 0.000 0.440 134 A N -0.453 122.363 122.820 -0.006 0.000 2.066 134 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 134 A C 1.296 178.700 177.584 -0.300 0.000 1.157 134 A CA 0.758 52.538 52.037 -0.430 0.000 0.670 134 A CB -0.195 18.348 19.000 -0.760 0.000 0.804 134 A HN 0.248 nan 8.150 nan 0.000 0.453 135 K N 1.878 122.232 120.400 -0.077 0.000 2.307 135 K HA 0.238 4.557 4.320 -0.001 0.000 0.240 135 K C -0.633 176.000 176.600 0.054 0.000 1.214 135 K CA 0.263 56.536 56.287 -0.024 0.000 1.149 135 K CB -0.229 32.253 32.500 -0.030 0.000 1.668 135 K HN 0.512 nan 8.250 nan 0.000 0.314 136 S N -0.913 114.877 115.700 0.149 0.000 2.570 136 S HA 0.282 4.752 4.470 -0.001 0.000 0.270 136 S C 0.555 175.318 174.600 0.271 0.000 1.149 136 S CA -1.148 57.181 58.200 0.215 0.000 0.837 136 S CB 2.121 65.584 63.200 0.439 0.000 1.124 136 S HN 0.507 nan 8.310 nan 0.000 0.465 137 R N -0.149 120.488 120.500 0.230 0.000 2.096 137 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 137 R C 1.881 178.362 176.300 0.302 0.000 1.127 137 R CA 2.011 58.242 56.100 0.217 0.000 0.968 137 R CB -0.489 29.916 30.300 0.176 0.000 0.861 137 R HN 0.793 nan 8.270 nan 0.000 0.440 138 W N 0.659 122.091 121.300 0.220 0.000 2.304 138 W HA -0.324 4.336 4.660 0.001 0.000 0.315 138 W C 1.865 178.520 176.519 0.227 0.000 1.233 138 W CA 2.022 59.511 57.345 0.241 0.000 1.261 138 W CB -0.919 28.754 29.460 0.356 0.000 1.150 138 W HN 0.235 nan 8.180 nan 0.000 0.494 139 Y N 1.447 121.762 120.300 0.025 0.000 2.263 139 Y HA -0.167 4.383 4.550 -0.001 0.000 0.292 139 Y C 2.122 177.929 175.900 -0.155 0.000 1.130 139 Y CA 2.604 60.532 58.100 -0.286 0.000 1.179 139 Y CB -0.902 37.497 38.460 -0.102 0.000 0.998 139 Y HN -0.008 nan 8.280 nan 0.000 0.532 140 N N -0.393 118.385 118.700 0.130 0.000 2.244 140 N HA -0.168 4.572 4.740 -0.001 0.000 0.183 140 N C 1.615 177.085 175.510 -0.066 0.000 1.016 140 N CA 1.392 54.459 53.050 0.028 0.000 0.866 140 N CB -0.057 38.497 38.487 0.111 0.000 0.980 140 N HN 0.396 nan 8.380 nan 0.000 0.430 141 Q N -0.557 119.222 119.800 -0.034 0.000 2.163 141 Q HA 0.052 4.391 4.340 -0.001 0.000 0.198 141 Q C 0.471 176.414 176.000 -0.095 0.000 0.954 141 Q CA 1.088 56.869 55.803 -0.037 0.000 0.851 141 Q CB 0.044 28.802 28.738 0.033 0.000 0.928 141 Q HN 0.437 nan 8.270 nan 0.000 0.459 142 T N -1.918 112.529 114.554 -0.178 0.000 3.504 142 T HA 0.292 4.642 4.350 -0.001 0.000 0.286 142 T C -2.378 172.082 174.700 -0.400 0.000 1.530 142 T CA -1.563 60.409 62.100 -0.212 0.000 1.652 142 T CB 1.265 70.066 68.868 -0.112 0.000 0.895 142 T HN -0.135 nan 8.240 nan 0.000 0.674 143 P HA -0.100 nan 4.420 nan 0.000 0.215 143 P C 1.336 178.362 177.300 -0.457 0.000 1.153 143 P CA 1.123 63.814 63.100 -0.681 0.000 0.853 143 P CB 0.168 31.500 31.700 -0.614 0.000 0.788 144 N N -0.292 118.236 118.700 -0.286 0.000 2.188 144 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 144 N C 1.985 177.387 175.510 -0.180 0.000 1.018 144 N CA 0.948 53.877 53.050 -0.202 0.000 0.858 144 N CB -0.608 37.794 38.487 -0.143 0.000 0.989 144 N HN 0.219 nan 8.380 nan 0.000 0.426 145 R N 0.971 121.371 120.500 -0.167 0.000 2.062 145 R HA 0.052 4.392 4.340 -0.001 0.000 0.229 145 R C 2.112 178.348 176.300 -0.107 0.000 1.128 145 R CA 1.290 57.343 56.100 -0.078 0.000 0.960 145 R CB -0.284 30.024 30.300 0.013 0.000 0.855 145 R HN 0.109 nan 8.270 nan 0.000 0.432 146 A N 1.342 123.931 122.820 -0.386 0.000 1.917 146 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 146 A C 2.048 179.528 177.584 -0.174 0.000 1.182 146 A CA 1.949 53.588 52.037 -0.663 0.000 0.633 146 A CB -0.483 17.761 19.000 -1.260 0.000 0.819 146 A HN 0.406 nan 8.150 nan 0.000 0.448 147 K N -0.753 119.566 120.400 -0.135 0.000 2.063 147 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 147 K C 2.350 178.961 176.600 0.018 0.000 1.048 147 K CA 1.631 57.919 56.287 0.000 0.000 0.928 147 K CB -0.187 32.290 32.500 -0.039 0.000 0.713 147 K HN 0.446 nan 8.250 nan 0.000 0.442 148 R N 0.311 120.786 120.500 -0.042 0.000 2.073 148 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 148 R C 2.211 178.588 176.300 0.128 0.000 1.134 148 R CA 1.189 57.244 56.100 -0.076 0.000 0.952 148 R CB -0.331 29.767 30.300 -0.337 0.000 0.850 148 R HN 0.149 nan 8.270 nan 0.000 0.433 149 I N 1.055 121.768 120.570 0.238 0.000 2.226 149 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 149 I C 2.392 178.728 176.117 0.366 0.000 1.100 149 I CA 1.402 62.902 61.300 0.333 0.000 1.374 149 I CB -0.885 37.450 38.000 0.558 0.000 1.057 149 I HN 0.159 nan 8.210 nan 0.000 0.413 150 I N 0.466 121.264 120.570 0.379 0.000 2.208 150 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 150 I C 2.464 178.732 176.117 0.252 0.000 1.097 150 I CA 1.539 63.060 61.300 0.367 0.000 1.363 150 I CB -0.632 37.535 38.000 0.277 0.000 1.051 150 I HN 0.182 nan 8.210 nan 0.000 0.413 151 T N -0.067 114.580 114.554 0.154 0.000 2.867 151 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 151 T C 1.889 176.612 174.700 0.039 0.000 1.057 151 T CA 1.865 64.016 62.100 0.086 0.000 1.136 151 T CB -0.232 68.665 68.868 0.048 0.000 0.874 151 T HN 0.394 nan 8.240 nan 0.000 0.466 152 T N 1.463 116.036 114.554 0.032 0.000 2.777 152 T HA -0.016 4.333 4.350 -0.001 0.000 0.266 152 T C 1.533 176.088 174.700 -0.242 0.000 1.040 152 T CA 0.961 62.979 62.100 -0.137 0.000 1.141 152 T CB -0.435 68.339 68.868 -0.156 0.000 0.868 152 T HN 0.274 nan 8.240 nan 0.000 0.444 153 F N 1.211 121.099 119.950 -0.104 0.000 2.186 153 F HA 0.115 4.642 4.527 -0.001 0.000 0.299 153 F C 2.603 178.258 175.800 -0.241 0.000 1.090 153 F CA 0.676 58.573 58.000 -0.172 0.000 1.307 153 F CB -0.293 38.721 39.000 0.024 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N -0.220 120.363 120.500 0.139 0.000 2.073 154 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 154 R C 2.172 178.425 176.300 -0.079 0.000 1.134 154 R CA 2.037 58.195 56.100 0.097 0.000 0.952 154 R CB -0.426 29.950 30.300 0.126 0.000 0.850 154 R HN 0.399 nan 8.270 nan 0.000 0.433 155 T N -4.323 110.151 114.554 -0.133 0.000 3.037 155 T HA 0.161 4.510 4.350 -0.001 0.000 0.251 155 T C 1.275 175.801 174.700 -0.291 0.000 1.079 155 T CA 0.574 62.573 62.100 -0.168 0.000 1.067 155 T CB 0.648 69.459 68.868 -0.096 0.000 0.948 155 T HN 0.388 nan 8.240 nan 0.000 0.496 156 G N 1.744 110.297 108.800 -0.412 0.000 2.179 156 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.257 156 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.257 156 G C 0.255 174.902 174.900 -0.422 0.000 1.010 156 G CA 0.951 45.765 45.100 -0.476 0.000 0.736 156 G HN 1.285 nan 8.290 nan 0.000 0.513 157 T N -4.766 109.566 114.554 -0.369 0.000 2.864 157 T HA 0.592 4.942 4.350 -0.001 0.000 0.289 157 T C 0.269 174.772 174.700 -0.328 0.000 1.082 157 T CA -0.511 61.394 62.100 -0.326 0.000 1.009 157 T CB 1.287 70.082 68.868 -0.120 0.000 1.234 157 T HN 0.320 nan 8.240 nan 0.000 0.526 158 W N 0.436 121.731 121.300 -0.009 0.000 3.305 158 W HA 0.260 4.920 4.660 -0.000 0.000 0.392 158 W C 0.734 177.312 176.519 0.099 0.000 1.121 158 W CA -0.616 56.759 57.345 0.051 0.000 1.909 158 W CB 0.145 29.615 29.460 0.015 0.000 1.065 158 W HN 0.728 nan 8.180 nan 0.000 0.714 159 D N 0.861 121.385 120.400 0.208 0.000 2.158 159 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 159 D C 2.211 178.587 176.300 0.127 0.000 0.995 159 D CA 1.680 55.765 54.000 0.142 0.000 0.846 159 D CB -0.581 40.260 40.800 0.068 0.000 0.941 159 D HN 0.208 nan 8.370 nan 0.000 0.456 160 A N -0.534 122.362 122.820 0.128 0.000 2.121 160 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 160 A C 1.174 178.670 177.584 -0.147 0.000 1.154 160 A CA 0.764 52.782 52.037 -0.031 0.000 0.679 160 A CB -0.519 18.419 19.000 -0.104 0.000 0.795 160 A HN 0.274 nan 8.150 nan 0.000 0.458 161 Y N -0.231 120.138 120.300 0.115 0.000 2.507 161 Y HA 0.262 4.811 4.550 -0.001 0.000 0.254 161 Y C 0.811 176.738 175.900 0.045 0.000 1.171 161 Y CA -0.144 58.007 58.100 0.084 0.000 1.238 161 Y CB 0.319 38.849 38.460 0.115 0.000 1.148 161 Y HN 0.144 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.499 120.400 0.164 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.559 32.500 0.098 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543