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 229l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVARAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.763 176.300 -0.896 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.889 0.000 0.988 1 M CB 0.000 31.638 32.600 -1.603 0.000 1.302 2 N N 2.104 120.364 118.700 -0.732 0.000 3.039 2 N HA 0.488 5.227 4.740 -0.002 0.000 0.257 2 N C -0.091 175.249 175.510 -0.283 0.000 1.497 2 N CA -0.726 52.111 53.050 -0.355 0.000 0.861 2 N CB 0.296 38.740 38.487 -0.071 0.000 1.479 2 N HN 0.597 nan 8.380 nan 0.000 0.547 3 I N -0.334 120.183 120.570 -0.090 0.000 2.248 3 I HA -0.051 4.118 4.170 -0.002 0.000 0.248 3 I C 1.070 177.021 176.117 -0.276 0.000 1.107 3 I CA 1.459 62.648 61.300 -0.185 0.000 1.373 3 I CB -0.563 37.288 38.000 -0.249 0.000 1.055 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.827 120.698 119.950 -0.131 0.000 2.113 4 F HA -0.126 4.400 4.527 -0.001 0.000 0.297 4 F C 2.492 178.322 175.800 0.050 0.000 1.103 4 F CA 1.668 59.636 58.000 -0.054 0.000 1.248 4 F CB -0.695 38.248 39.000 -0.095 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.129 120.122 120.200 0.086 0.000 2.106 5 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 5 E C 2.192 178.724 176.600 -0.112 0.000 0.984 5 E CA 1.116 57.500 56.400 -0.027 0.000 0.806 5 E CB -0.258 29.349 29.700 -0.156 0.000 0.750 5 E HN 0.424 nan 8.360 nan 0.000 0.458 6 M N 0.743 120.194 119.600 -0.249 0.000 2.067 6 M HA -0.193 4.286 4.480 -0.002 0.000 0.260 6 M C 2.150 178.357 176.300 -0.155 0.000 1.069 6 M CA 1.559 56.633 55.300 -0.376 0.000 1.117 6 M CB -0.023 32.320 32.600 -0.429 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.323 120.838 121.223 -0.104 0.000 2.083 7 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 7 L C 2.616 179.435 176.870 -0.086 0.000 1.083 7 L CA 1.205 55.981 54.840 -0.106 0.000 0.752 7 L CB -0.613 41.317 42.059 -0.214 0.000 0.899 7 L HN 0.352 nan 8.230 nan 0.000 0.433 8 R N 0.768 121.255 120.500 -0.023 0.000 2.096 8 R HA -0.156 4.182 4.340 -0.002 0.000 0.235 8 R C 2.036 178.305 176.300 -0.051 0.000 1.127 8 R CA 1.565 57.600 56.100 -0.108 0.000 0.968 8 R CB -0.414 29.873 30.300 -0.020 0.000 0.861 8 R HN 0.272 nan 8.270 nan 0.000 0.440 9 I N 0.414 120.991 120.570 0.012 0.000 2.202 9 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 9 I C 1.501 177.667 176.117 0.081 0.000 1.091 9 I CA 1.530 62.871 61.300 0.069 0.000 1.368 9 I CB -0.275 37.829 38.000 0.173 0.000 1.058 9 I HN 0.195 nan 8.210 nan 0.000 0.410 10 D N 0.330 120.799 120.400 0.116 0.000 2.178 10 D HA -0.130 4.509 4.640 -0.002 0.000 0.202 10 D C 2.053 178.398 176.300 0.076 0.000 0.974 10 D CA 1.053 55.125 54.000 0.120 0.000 0.841 10 D CB -0.033 40.869 40.800 0.171 0.000 0.953 10 D HN 0.333 nan 8.370 nan 0.000 0.478 11 E N -0.118 120.101 120.200 0.033 0.000 2.389 11 E HA 0.213 4.562 4.350 -0.002 0.000 0.199 11 E C 1.346 177.951 176.600 0.007 0.000 0.978 11 E CA 0.454 56.888 56.400 0.057 0.000 0.912 11 E CB 0.782 30.509 29.700 0.044 0.000 0.907 11 E HN 0.184 nan 8.360 nan 0.000 0.494 12 G N 1.617 110.389 108.800 -0.047 0.000 2.750 12 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.228 12 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.228 12 G C -0.872 173.966 174.900 -0.104 0.000 1.367 12 G CA -0.071 44.982 45.100 -0.079 0.000 0.871 12 G HN 0.197 nan 8.290 nan 0.000 0.560 13 L N -0.216 120.943 121.223 -0.107 0.000 2.439 13 L HA 0.883 5.222 4.340 -0.002 0.000 0.270 13 L C -0.173 176.642 176.870 -0.091 0.000 0.972 13 L CA -0.682 54.107 54.840 -0.085 0.000 0.836 13 L CB 1.787 43.803 42.059 -0.072 0.000 1.255 13 L HN 0.823 nan 8.230 nan 0.000 0.404 14 R N 5.326 125.796 120.500 -0.051 0.000 2.575 14 R HA 0.501 4.840 4.340 -0.002 0.000 0.293 14 R C -0.049 176.299 176.300 0.081 0.000 0.983 14 R CA -0.709 55.361 56.100 -0.051 0.000 0.887 14 R CB 1.908 32.045 30.300 -0.271 0.000 1.184 14 R HN 0.716 nan 8.270 nan 0.000 0.445 15 L N 1.857 123.114 121.223 0.057 0.000 2.592 15 L HA 0.177 4.516 4.340 -0.002 0.000 0.227 15 L C 0.150 177.077 176.870 0.094 0.000 1.127 15 L CA 0.621 55.504 54.840 0.072 0.000 0.884 15 L CB -0.185 41.897 42.059 0.039 0.000 1.065 15 L HN 0.347 nan 8.230 nan 0.000 0.457 16 K N 0.587 121.064 120.400 0.127 0.000 2.328 16 K HA 0.486 4.805 4.320 -0.002 0.000 0.246 16 K C -0.389 176.336 176.600 0.208 0.000 0.955 16 K CA -1.047 55.317 56.287 0.128 0.000 0.817 16 K CB 2.495 35.053 32.500 0.097 0.000 1.208 16 K HN -0.140 nan 8.250 nan 0.000 0.432 17 I N 2.644 123.303 120.570 0.148 0.000 2.919 17 I HA -0.169 4.000 4.170 -0.002 0.000 0.303 17 I C -0.184 176.095 176.117 0.271 0.000 1.221 17 I CA 0.606 61.998 61.300 0.153 0.000 1.444 17 I CB -0.403 37.625 38.000 0.046 0.000 1.331 17 I HN 0.597 nan 8.210 nan 0.000 0.572 18 Y N 4.295 124.700 120.300 0.175 0.000 2.644 18 Y HA 0.636 5.184 4.550 -0.002 0.000 0.338 18 Y C -1.116 174.886 175.900 0.169 0.000 1.119 18 Y CA -1.599 56.594 58.100 0.155 0.000 1.060 18 Y CB 0.919 39.433 38.460 0.090 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.472 19 K N 2.157 122.664 120.400 0.178 0.000 2.159 19 K HA 0.215 4.534 4.320 -0.002 0.000 0.266 19 K C -0.848 175.804 176.600 0.087 0.000 0.975 19 K CA -0.807 55.462 56.287 -0.029 0.000 0.865 19 K CB 1.139 33.571 32.500 -0.113 0.000 1.087 19 K HN 0.866 nan 8.250 nan 0.000 0.446 20 D N 0.589 120.974 120.400 -0.026 0.000 2.398 20 D HA -0.073 4.566 4.640 -0.002 0.000 0.264 20 D C 1.172 177.488 176.300 0.027 0.000 1.263 20 D CA -0.137 53.914 54.000 0.085 0.000 1.037 20 D CB -0.021 40.820 40.800 0.068 0.000 1.101 20 D HN 0.565 nan 8.370 nan 0.000 0.551 21 T N -2.973 111.608 114.554 0.046 0.000 2.881 21 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 21 T C 1.064 175.717 174.700 -0.078 0.000 1.068 21 T CA 0.989 63.090 62.100 0.003 0.000 1.131 21 T CB -0.268 68.621 68.868 0.036 0.000 0.871 21 T HN 0.435 nan 8.240 nan 0.000 0.479 22 E N 0.911 121.012 120.200 -0.166 0.000 2.479 22 E HA 0.254 4.603 4.350 -0.002 0.000 0.193 22 E C 1.606 177.837 176.600 -0.614 0.000 1.049 22 E CA 0.541 56.716 56.400 -0.375 0.000 0.870 22 E CB 0.158 29.601 29.700 -0.429 0.000 0.944 22 E HN 0.740 nan 8.360 nan 0.000 0.492 23 G N 1.252 109.796 108.800 -0.427 0.000 2.141 23 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.231 23 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.231 23 G C -0.329 174.314 174.900 -0.428 0.000 0.984 23 G CA -0.122 44.749 45.100 -0.382 0.000 0.660 23 G HN 0.129 nan 8.290 nan 0.000 0.525 24 Y N -0.376 119.808 120.300 -0.193 0.000 2.352 24 Y HA 0.637 5.186 4.550 -0.002 0.000 0.326 24 Y C 0.725 176.465 175.900 -0.267 0.000 1.166 24 Y CA -2.053 55.905 58.100 -0.238 0.000 1.182 24 Y CB 0.471 38.857 38.460 -0.123 0.000 1.216 24 Y HN 0.150 nan 8.280 nan 0.000 0.474 25 Y N 1.514 121.862 120.300 0.081 0.000 2.650 25 Y HA 0.226 4.775 4.550 -0.002 0.000 0.331 25 Y C 0.644 176.459 175.900 -0.142 0.000 1.165 25 Y CA 0.193 58.264 58.100 -0.048 0.000 1.473 25 Y CB -0.027 38.424 38.460 -0.015 0.000 1.224 25 Y HN 0.528 nan 8.280 nan 0.000 0.533 26 T N 4.466 118.918 114.554 -0.170 0.000 2.841 26 T HA 0.731 5.080 4.350 -0.002 0.000 0.296 26 T C -1.252 173.204 174.700 -0.405 0.000 1.166 26 T CA -0.725 61.156 62.100 -0.367 0.000 1.007 26 T CB 2.145 70.602 68.868 -0.685 0.000 1.253 26 T HN 0.487 nan 8.240 nan 0.000 0.511 27 I N -0.547 119.967 120.570 -0.095 0.000 3.093 27 I HA 0.569 4.738 4.170 -0.002 0.000 0.308 27 I C 0.558 176.864 176.117 0.315 0.000 1.303 27 I CA 0.381 61.789 61.300 0.180 0.000 0.975 27 I CB 1.611 39.700 38.000 0.149 0.000 1.286 27 I HN 0.919 nan 8.210 nan 0.000 0.459 28 G N 4.554 113.540 108.800 0.309 0.000 2.561 28 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.289 28 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.289 28 G C -0.109 174.901 174.900 0.183 0.000 1.169 28 G CA 0.410 45.629 45.100 0.198 0.000 0.980 28 G HN 0.736 nan 8.290 nan 0.000 0.550 29 I N 2.684 123.317 120.570 0.105 0.000 2.448 29 I HA 0.492 4.661 4.170 -0.002 0.000 0.284 29 I C 1.346 177.579 176.117 0.194 0.000 1.135 29 I CA 0.910 62.186 61.300 -0.040 0.000 1.207 29 I CB 0.378 38.024 38.000 -0.591 0.000 1.548 29 I HN 1.812 nan 8.210 nan 0.000 0.543 30 G N 2.638 111.631 108.800 0.322 0.000 2.179 30 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.257 30 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.257 30 G C 0.209 175.270 174.900 0.268 0.000 1.010 30 G CA -0.015 45.311 45.100 0.378 0.000 0.736 30 G HN 0.712 nan 8.290 nan 0.000 0.513 31 H N -0.225 118.940 119.070 0.158 0.000 3.004 31 H HA 0.503 5.058 4.556 -0.002 0.000 0.267 31 H C 0.729 176.054 175.328 -0.005 0.000 1.165 31 H CA -0.703 55.384 56.048 0.065 0.000 1.450 31 H CB 0.266 30.084 29.762 0.093 0.000 1.488 31 H HN 0.381 nan 8.280 nan 0.000 0.478 32 L N 5.571 126.539 121.223 -0.425 0.000 2.462 32 L HA 0.057 4.396 4.340 -0.002 0.000 0.272 32 L C -0.082 176.594 176.870 -0.323 0.000 1.166 32 L CA 0.468 55.134 54.840 -0.290 0.000 0.880 32 L CB 0.299 42.212 42.059 -0.243 0.000 1.142 32 L HN 0.844 nan 8.230 nan 0.000 0.473 33 L N 3.080 124.236 121.223 -0.113 0.000 2.200 33 L HA 0.243 4.582 4.340 -0.002 0.000 0.200 33 L C 0.814 177.658 176.870 -0.042 0.000 1.072 33 L CA 0.795 55.619 54.840 -0.027 0.000 0.787 33 L CB -0.069 42.024 42.059 0.057 0.000 0.957 33 L HN 0.807 nan 8.230 nan 0.000 0.459 34 T N -1.974 112.561 114.554 -0.032 0.000 2.893 34 T HA 0.194 4.542 4.350 -0.002 0.000 0.337 34 T C -0.430 174.200 174.700 -0.117 0.000 1.587 34 T CA -0.638 61.426 62.100 -0.059 0.000 1.066 34 T CB 1.547 70.423 68.868 0.013 0.000 1.414 34 T HN -0.037 nan 8.240 nan 0.000 0.488 35 K N 1.086 121.331 120.400 -0.257 0.000 2.393 35 K HA 0.229 4.548 4.320 -0.002 0.000 0.193 35 K C 0.902 177.453 176.600 -0.081 0.000 1.026 35 K CA -0.039 55.961 56.287 -0.478 0.000 1.064 35 K CB 0.328 32.406 32.500 -0.703 0.000 0.833 35 K HN 0.462 nan 8.250 nan 0.000 0.521 36 S N 1.496 117.198 115.700 0.003 0.000 2.562 36 S HA 0.089 4.558 4.470 -0.002 0.000 0.281 36 S C -1.842 172.865 174.600 0.179 0.000 1.333 36 S CA -1.337 56.910 58.200 0.077 0.000 1.052 36 S CB 0.675 63.911 63.200 0.060 0.000 0.884 36 S HN -0.059 nan 8.310 nan 0.000 0.506 37 P HA 0.093 nan 4.420 nan 0.000 0.241 37 P C -0.021 177.454 177.300 0.292 0.000 1.191 37 P CA 0.259 63.468 63.100 0.181 0.000 0.771 37 P CB 0.046 31.811 31.700 0.107 0.000 0.929 38 S N 0.300 116.136 115.700 0.226 0.000 2.465 38 S HA 0.181 4.650 4.470 -0.002 0.000 0.279 38 S C 1.019 175.628 174.600 0.016 0.000 1.201 38 S CA -0.668 57.614 58.200 0.136 0.000 1.053 38 S CB 0.090 63.324 63.200 0.057 0.000 0.953 38 S HN -0.133 nan 8.310 nan 0.000 0.488 39 L N 5.980 127.132 121.223 -0.118 0.000 2.201 39 L HA 0.050 4.389 4.340 -0.002 0.000 0.212 39 L C 1.807 178.512 176.870 -0.275 0.000 1.105 39 L CA 1.730 56.288 54.840 -0.470 0.000 0.775 39 L CB -0.673 41.193 42.059 -0.322 0.000 0.913 39 L HN 0.650 nan 8.230 nan 0.000 0.440 40 N N 0.019 118.641 118.700 -0.130 0.000 2.171 40 N HA -0.063 4.676 4.740 -0.002 0.000 0.184 40 N C 1.857 177.322 175.510 -0.075 0.000 1.021 40 N CA 1.378 54.377 53.050 -0.085 0.000 0.854 40 N CB -0.306 38.156 38.487 -0.043 0.000 0.994 40 N HN 0.477 nan 8.380 nan 0.000 0.426 41 A N 1.063 123.848 122.820 -0.058 0.000 1.940 41 A HA -0.027 4.292 4.320 -0.002 0.000 0.219 41 A C 2.344 179.897 177.584 -0.052 0.000 1.176 41 A CA 1.965 53.982 52.037 -0.033 0.000 0.631 41 A CB -0.723 18.278 19.000 0.002 0.000 0.814 41 A HN 0.320 nan 8.150 nan 0.000 0.446 42 A N -0.432 122.318 122.820 -0.117 0.000 1.898 42 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 42 A C 2.104 179.626 177.584 -0.104 0.000 1.181 42 A CA 1.778 53.737 52.037 -0.131 0.000 0.620 42 A CB -0.379 18.404 19.000 -0.362 0.000 0.819 42 A HN 0.520 nan 8.150 nan 0.000 0.442 43 K N -0.395 119.928 120.400 -0.128 0.000 2.097 43 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 43 K C 2.430 179.004 176.600 -0.043 0.000 1.050 43 K CA 1.297 57.536 56.287 -0.080 0.000 0.938 43 K CB -0.148 32.304 32.500 -0.081 0.000 0.718 43 K HN 0.469 nan 8.250 nan 0.000 0.442 44 S N 0.803 116.479 115.700 -0.040 0.000 2.368 44 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 44 S C 1.778 176.373 174.600 -0.009 0.000 1.029 44 S CA 1.088 59.275 58.200 -0.022 0.000 0.988 44 S CB -0.066 63.123 63.200 -0.020 0.000 0.838 44 S HN 0.185 nan 8.310 nan 0.000 0.462 45 E N 0.979 121.175 120.200 -0.006 0.000 2.077 45 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 45 E C 2.100 178.716 176.600 0.027 0.000 0.989 45 E CA 0.901 57.309 56.400 0.014 0.000 0.800 45 E CB -0.686 29.027 29.700 0.021 0.000 0.746 45 E HN 0.488 nan 8.360 nan 0.000 0.452 46 L N 2.018 123.253 121.223 0.019 0.000 2.012 46 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 46 L C 1.567 178.441 176.870 0.007 0.000 1.073 46 L CA 1.989 56.843 54.840 0.023 0.000 0.748 46 L CB -0.550 41.517 42.059 0.013 0.000 0.891 46 L HN -0.074 nan 8.230 nan 0.000 0.431 47 D N -0.403 119.997 120.400 -0.001 0.000 2.144 47 D HA -0.228 4.411 4.640 -0.002 0.000 0.199 47 D C 2.127 178.426 176.300 -0.002 0.000 0.984 47 D CA 1.493 55.491 54.000 -0.003 0.000 0.834 47 D CB -0.098 40.698 40.800 -0.006 0.000 0.955 47 D HN 0.461 nan 8.370 nan 0.000 0.465 48 K N 0.773 121.174 120.400 0.002 0.000 2.097 48 K HA -0.056 4.263 4.320 -0.002 0.000 0.205 48 K C 1.970 178.572 176.600 0.005 0.000 1.050 48 K CA 1.242 57.532 56.287 0.004 0.000 0.938 48 K CB -0.005 32.499 32.500 0.008 0.000 0.718 48 K HN 0.009 nan 8.250 nan 0.000 0.442 49 A N 1.103 123.928 122.820 0.008 0.000 1.930 49 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 49 A C 1.960 179.526 177.584 -0.029 0.000 1.175 49 A CA 1.151 53.184 52.037 -0.007 0.000 0.627 49 A CB -0.297 18.697 19.000 -0.010 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.712 118.844 120.570 -0.023 0.000 2.703 50 I HA 0.122 4.291 4.170 -0.002 0.000 0.259 50 I C 1.769 177.880 176.117 -0.011 0.000 1.151 50 I CA 1.442 62.729 61.300 -0.021 0.000 1.470 50 I CB -1.451 36.540 38.000 -0.016 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 2.770 111.566 108.800 -0.007 0.000 2.140 51 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.211 51 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.211 51 G C 0.323 175.221 174.900 -0.004 0.000 1.013 51 G CA 0.325 45.422 45.100 -0.005 0.000 0.705 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -1.907 118.591 120.500 -0.004 0.000 2.741 52 R HA 0.414 4.753 4.340 -0.002 0.000 0.276 52 R C -1.462 174.836 176.300 -0.003 0.000 1.028 52 R CA -0.903 55.195 56.100 -0.003 0.000 0.865 52 R CB 0.030 30.328 30.300 -0.002 0.000 1.268 52 R HN 0.018 nan 8.270 nan 0.000 0.475 53 N N 0.772 119.470 118.700 -0.003 0.000 2.415 53 N HA 0.061 4.800 4.740 -0.002 0.000 0.250 53 N C 0.688 176.196 175.510 -0.003 0.000 1.127 53 N CA 0.389 53.437 53.050 -0.004 0.000 0.945 53 N CB 1.385 39.869 38.487 -0.004 0.000 1.196 53 N HN 0.654 nan 8.380 nan 0.000 0.499 54 T N -0.161 114.391 114.554 -0.004 0.000 3.031 54 T HA 0.029 4.378 4.350 -0.002 0.000 0.254 54 T C 0.912 175.611 174.700 -0.001 0.000 1.060 54 T CA 0.101 62.200 62.100 -0.001 0.000 1.135 54 T CB -0.073 68.796 68.868 0.002 0.000 0.896 54 T HN 0.495 nan 8.240 nan 0.000 0.472 55 N N 0.996 119.692 118.700 -0.006 0.000 2.776 55 N HA -0.145 4.594 4.740 -0.002 0.000 0.249 55 N C 0.882 176.389 175.510 -0.006 0.000 1.111 55 N CA 1.454 54.499 53.050 -0.008 0.000 0.711 55 N CB -1.666 36.819 38.487 -0.004 0.000 1.065 55 N HN 1.195 nan 8.380 nan 0.000 0.556 56 G N -2.479 106.316 108.800 -0.007 0.000 2.153 56 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.252 56 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.252 56 G C -0.092 174.821 174.900 0.022 0.000 0.994 56 G CA 0.555 45.654 45.100 -0.001 0.000 0.698 56 G HN 0.977 nan 8.290 nan 0.000 0.521 57 V N 1.193 121.119 119.914 0.021 0.000 2.709 57 V HA 0.820 4.939 4.120 -0.002 0.000 0.308 57 V C 0.403 176.512 176.094 0.026 0.000 1.062 57 V CA -0.448 61.870 62.300 0.029 0.000 0.901 57 V CB 1.998 33.835 31.823 0.023 0.000 1.003 57 V HN 0.772 nan 8.190 nan 0.000 0.425 58 I N 0.492 121.082 120.570 0.032 0.000 3.174 58 I HA 0.888 5.057 4.170 -0.002 0.000 0.313 58 I C 0.174 176.306 176.117 0.025 0.000 1.155 58 I CA -0.630 60.685 61.300 0.026 0.000 0.977 58 I CB 2.547 40.564 38.000 0.028 0.000 1.248 58 I HN 0.667 nan 8.210 nan 0.000 0.453 59 T N -0.908 113.658 114.554 0.019 0.000 2.862 59 T HA 0.310 4.659 4.350 -0.002 0.000 0.276 59 T C 0.790 175.503 174.700 0.022 0.000 0.974 59 T CA -0.365 61.745 62.100 0.017 0.000 0.966 59 T CB 1.664 70.540 68.868 0.012 0.000 1.072 59 T HN 0.917 nan 8.240 nan 0.000 0.538 60 K N 0.160 120.571 120.400 0.018 0.000 2.057 60 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 60 K C 1.561 178.178 176.600 0.028 0.000 1.049 60 K CA 1.931 58.231 56.287 0.021 0.000 0.931 60 K CB -0.461 32.047 32.500 0.013 0.000 0.714 60 K HN 0.681 nan 8.250 nan 0.000 0.440 61 D N 0.338 120.751 120.400 0.021 0.000 2.144 61 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 61 D C 1.579 177.897 176.300 0.030 0.000 0.984 61 D CA 1.216 55.230 54.000 0.023 0.000 0.834 61 D CB 0.159 40.966 40.800 0.012 0.000 0.955 61 D HN 0.332 nan 8.370 nan 0.000 0.465 62 E N 0.062 120.277 120.200 0.025 0.000 2.072 62 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 62 E C 2.116 178.736 176.600 0.033 0.000 0.985 62 E CA 0.840 57.252 56.400 0.020 0.000 0.801 62 E CB -0.051 29.656 29.700 0.012 0.000 0.750 62 E HN 0.243 nan 8.360 nan 0.000 0.452 63 A N 1.298 124.146 122.820 0.047 0.000 1.902 63 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 63 A C 1.885 179.547 177.584 0.131 0.000 1.181 63 A CA 1.460 53.541 52.037 0.073 0.000 0.623 63 A CB -0.373 18.664 19.000 0.063 0.000 0.818 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.757 119.520 120.200 0.128 0.000 2.204 64 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 64 E C 2.015 178.731 176.600 0.194 0.000 0.989 64 E CA 1.199 57.722 56.400 0.206 0.000 0.824 64 E CB -0.050 29.728 29.700 0.130 0.000 0.756 64 E HN 0.654 nan 8.360 nan 0.000 0.477 65 K N 0.883 121.350 120.400 0.111 0.000 2.057 65 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 65 K C 1.982 178.641 176.600 0.100 0.000 1.050 65 K CA 0.743 57.077 56.287 0.079 0.000 0.935 65 K CB 0.050 32.571 32.500 0.035 0.000 0.715 65 K HN 0.047 nan 8.250 nan 0.000 0.439 66 L N 0.116 121.391 121.223 0.085 0.000 2.083 66 L HA -0.148 4.190 4.340 -0.002 0.000 0.209 66 L C 2.319 179.344 176.870 0.258 0.000 1.083 66 L CA 0.787 55.654 54.840 0.045 0.000 0.752 66 L CB -0.479 41.494 42.059 -0.142 0.000 0.899 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 F N 1.477 121.521 119.950 0.157 0.000 2.102 67 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 67 F C 2.469 178.462 175.800 0.322 0.000 1.105 67 F CA 1.457 59.623 58.000 0.276 0.000 1.239 67 F CB -0.577 38.574 39.000 0.252 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.511 119.348 118.700 0.228 0.000 2.104 68 N HA -0.207 4.532 4.740 -0.002 0.000 0.190 68 N C 1.870 177.462 175.510 0.137 0.000 1.024 68 N CA 1.655 54.796 53.050 0.152 0.000 0.853 68 N CB -0.519 38.011 38.487 0.071 0.000 1.008 68 N HN 0.532 nan 8.380 nan 0.000 0.424 69 Q N 0.383 120.262 119.800 0.132 0.000 2.084 69 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 69 Q C 1.140 177.214 176.000 0.123 0.000 0.978 69 Q CA 1.148 57.014 55.803 0.106 0.000 0.844 69 Q CB -0.026 28.763 28.738 0.086 0.000 0.898 69 Q HN 0.344 nan 8.270 nan 0.000 0.426 70 D N -0.129 120.391 120.400 0.200 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 70 D C 1.967 178.394 176.300 0.211 0.000 0.978 70 D CA 0.803 54.926 54.000 0.205 0.000 0.833 70 D CB -0.055 40.926 40.800 0.303 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.470 71 V N 1.082 121.093 119.914 0.162 0.000 2.307 71 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 71 V C 2.154 178.240 176.094 -0.012 0.000 1.045 71 V CA 1.635 63.926 62.300 -0.015 0.000 1.024 71 V CB -0.408 31.116 31.823 -0.499 0.000 0.651 71 V HN 0.062 nan 8.190 nan 0.000 0.449 72 D N 0.436 120.851 120.400 0.024 0.000 2.116 72 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 72 D C 2.147 178.453 176.300 0.010 0.000 0.998 72 D CA 1.779 55.794 54.000 0.026 0.000 0.836 72 D CB -0.183 40.646 40.800 0.048 0.000 0.951 72 D HN 0.368 nan 8.370 nan 0.000 0.449 73 A N 0.455 123.289 122.820 0.022 0.000 1.908 73 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 73 A C 2.380 179.955 177.584 -0.016 0.000 1.181 73 A CA 2.503 54.541 52.037 0.003 0.000 0.627 73 A CB -1.037 17.967 19.000 0.006 0.000 0.818 73 A HN 0.315 nan 8.150 nan 0.000 0.445 74 A N -0.561 122.261 122.820 0.003 0.000 1.877 74 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 74 A C 2.243 179.796 177.584 -0.052 0.000 1.186 74 A CA 1.872 53.908 52.037 -0.002 0.000 0.620 74 A CB -1.022 18.029 19.000 0.084 0.000 0.822 74 A HN 0.419 nan 8.150 nan 0.000 0.443 75 V N -0.032 119.844 119.914 -0.063 0.000 2.343 75 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 75 V C 2.639 178.636 176.094 -0.162 0.000 1.051 75 V CA 2.308 64.524 62.300 -0.140 0.000 1.036 75 V CB -0.834 30.934 31.823 -0.093 0.000 0.654 75 V HN 0.519 nan 8.190 nan 0.000 0.451 76 R N 0.007 120.452 120.500 -0.091 0.000 2.096 76 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 76 R C 2.454 178.704 176.300 -0.083 0.000 1.127 76 R CA 1.336 57.389 56.100 -0.079 0.000 0.968 76 R CB -0.726 29.549 30.300 -0.042 0.000 0.861 76 R HN 0.606 nan 8.270 nan 0.000 0.440 77 G N 1.067 109.822 108.800 -0.076 0.000 2.402 77 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 77 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 77 G C 1.438 176.283 174.900 -0.091 0.000 1.162 77 G CA 0.416 45.474 45.100 -0.069 0.000 0.777 77 G HN 0.150 nan 8.290 nan 0.000 0.539 78 I N 0.529 121.018 120.570 -0.134 0.000 2.208 78 I HA -0.167 4.001 4.170 -0.002 0.000 0.245 78 I C 2.586 178.593 176.117 -0.183 0.000 1.097 78 I CA 0.875 62.071 61.300 -0.174 0.000 1.363 78 I CB -0.133 37.674 38.000 -0.323 0.000 1.051 78 I HN 0.131 nan 8.210 nan 0.000 0.413 79 L N -0.042 121.052 121.223 -0.216 0.000 2.275 79 L HA -0.131 4.208 4.340 -0.002 0.000 0.215 79 L C 2.227 179.049 176.870 -0.079 0.000 1.119 79 L CA 1.015 55.762 54.840 -0.155 0.000 0.790 79 L CB -0.484 41.489 42.059 -0.143 0.000 0.919 79 L HN 0.203 nan 8.230 nan 0.000 0.443 80 R N -0.773 119.685 120.500 -0.069 0.000 2.312 80 R HA 0.091 4.430 4.340 -0.002 0.000 0.205 80 R C 0.561 176.841 176.300 -0.033 0.000 0.904 80 R CA -0.172 55.903 56.100 -0.042 0.000 1.052 80 R CB -0.053 30.225 30.300 -0.037 0.000 1.014 80 R HN 0.195 nan 8.270 nan 0.000 0.503 81 N N 1.104 119.781 118.700 -0.039 0.000 2.444 81 N HA 0.099 4.838 4.740 -0.002 0.000 0.271 81 N C 0.528 176.030 175.510 -0.013 0.000 1.069 81 N CA 0.083 53.118 53.050 -0.025 0.000 0.965 81 N CB 1.710 40.181 38.487 -0.028 0.000 1.092 81 N HN 0.042 nan 8.380 nan 0.000 0.476 82 A N 4.385 127.201 122.820 -0.006 0.000 2.019 82 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 82 A C 1.801 179.389 177.584 0.007 0.000 1.164 82 A CA 1.416 53.453 52.037 0.001 0.000 0.644 82 A CB -0.007 18.994 19.000 0.000 0.000 0.805 82 A HN 0.741 nan 8.150 nan 0.000 0.449 83 K N -0.504 119.900 120.400 0.007 0.000 2.211 83 K HA 0.263 4.582 4.320 -0.002 0.000 0.201 83 K C 1.617 178.230 176.600 0.021 0.000 1.052 83 K CA 0.604 56.899 56.287 0.013 0.000 0.973 83 K CB -0.150 32.358 32.500 0.014 0.000 0.766 83 K HN 0.430 nan 8.250 nan 0.000 0.466 84 L N 0.692 121.925 121.223 0.016 0.000 2.127 84 L HA 0.017 4.356 4.340 -0.002 0.000 0.203 84 L C 2.427 179.332 176.870 0.059 0.000 1.080 84 L CA 0.824 55.682 54.840 0.031 0.000 0.768 84 L CB -0.302 41.760 42.059 0.005 0.000 0.924 84 L HN 0.108 nan 8.230 nan 0.000 0.444 85 K N 0.676 121.094 120.400 0.031 0.000 2.044 85 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 85 K C -0.574 176.092 176.600 0.109 0.000 1.049 85 K CA 1.870 58.190 56.287 0.054 0.000 0.927 85 K CB -0.793 31.718 32.500 0.017 0.000 0.713 85 K HN 0.185 nan 8.250 nan 0.000 0.443 86 P HA -0.101 nan 4.420 nan 0.000 0.218 86 P C 1.419 178.770 177.300 0.084 0.000 1.149 86 P CA 0.914 64.055 63.100 0.069 0.000 0.817 86 P CB 0.016 31.739 31.700 0.039 0.000 0.785 87 V N -1.035 118.936 119.914 0.095 0.000 2.307 87 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 87 V C 2.466 178.651 176.094 0.152 0.000 1.045 87 V CA 1.662 64.021 62.300 0.099 0.000 1.024 87 V CB -1.586 30.288 31.823 0.086 0.000 0.651 87 V HN -0.013 nan 8.190 nan 0.000 0.449 88 Y N 1.506 121.838 120.300 0.054 0.000 2.165 88 Y HA -0.275 4.273 4.550 -0.003 0.000 0.286 88 Y C 2.364 178.297 175.900 0.056 0.000 1.155 88 Y CA 2.120 60.257 58.100 0.063 0.000 1.164 88 Y CB -0.283 38.203 38.460 0.043 0.000 0.978 88 Y HN 0.302 nan 8.280 nan 0.000 0.513 89 D N -0.912 119.614 120.400 0.210 0.000 2.178 89 D HA -0.157 4.482 4.640 -0.002 0.000 0.201 89 D C 2.380 178.701 176.300 0.034 0.000 0.980 89 D CA 1.545 55.611 54.000 0.110 0.000 0.842 89 D CB -0.393 40.476 40.800 0.115 0.000 0.948 89 D HN 0.486 nan 8.370 nan 0.000 0.472 90 S N -0.607 115.119 115.700 0.045 0.000 2.489 90 S HA 0.016 4.485 4.470 -0.002 0.000 0.228 90 S C 1.028 175.658 174.600 0.050 0.000 0.995 90 S CA -0.101 58.122 58.200 0.037 0.000 0.934 90 S CB -0.131 63.089 63.200 0.033 0.000 0.771 90 S HN 0.085 nan 8.310 nan 0.000 0.522 91 L N 2.938 124.178 121.223 0.028 0.000 2.421 91 L HA 0.357 4.696 4.340 -0.002 0.000 0.263 91 L C 0.601 177.456 176.870 -0.024 0.000 1.122 91 L CA -0.932 53.947 54.840 0.066 0.000 0.804 91 L CB 0.442 42.530 42.059 0.048 0.000 1.150 91 L HN 0.393 nan 8.230 nan 0.000 0.457 92 D N 1.002 121.400 120.400 -0.004 0.000 2.371 92 D HA 0.049 4.688 4.640 -0.002 0.000 0.242 92 D C 0.766 176.982 176.300 -0.141 0.000 1.218 92 D CA -0.093 53.864 54.000 -0.071 0.000 0.945 92 D CB 1.319 42.066 40.800 -0.088 0.000 1.137 92 D HN 0.579 nan 8.370 nan 0.000 0.464 93 A N 0.776 123.519 122.820 -0.128 0.000 1.933 93 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 93 A C 2.366 179.842 177.584 -0.180 0.000 1.175 93 A CA 1.448 53.410 52.037 -0.125 0.000 0.628 93 A CB -0.824 18.148 19.000 -0.048 0.000 0.814 93 A HN 0.445 nan 8.150 nan 0.000 0.444 94 V N -0.288 119.452 119.914 -0.290 0.000 2.307 94 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 94 V C 3.039 178.821 176.094 -0.519 0.000 1.045 94 V CA 1.867 63.829 62.300 -0.562 0.000 1.024 94 V CB -1.241 30.122 31.823 -0.766 0.000 0.651 94 V HN 0.596 nan 8.190 nan 0.000 0.449 95 A N -0.175 122.416 122.820 -0.382 0.000 1.972 95 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 95 A C 2.358 179.811 177.584 -0.218 0.000 1.169 95 A CA 1.658 53.521 52.037 -0.290 0.000 0.635 95 A CB -0.500 18.465 19.000 -0.060 0.000 0.810 95 A HN 0.507 nan 8.150 nan 0.000 0.446 96 R N -0.553 119.823 120.500 -0.206 0.000 2.096 96 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 96 R C 2.430 178.684 176.300 -0.077 0.000 1.127 96 R CA 1.177 57.155 56.100 -0.203 0.000 0.968 96 R CB -0.426 29.615 30.300 -0.432 0.000 0.861 96 R HN 0.519 nan 8.270 nan 0.000 0.440 97 A N 1.065 123.806 122.820 -0.130 0.000 1.933 97 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 97 A C 2.328 179.821 177.584 -0.153 0.000 1.175 97 A CA 1.591 53.589 52.037 -0.065 0.000 0.628 97 A CB -0.519 18.526 19.000 0.074 0.000 0.814 97 A HN 0.397 nan 8.150 nan 0.000 0.444 98 A N -0.607 121.990 122.820 -0.373 0.000 1.930 98 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 98 A C 2.103 179.472 177.584 -0.359 0.000 1.175 98 A CA 1.648 53.335 52.037 -0.583 0.000 0.627 98 A CB -0.526 17.586 19.000 -1.479 0.000 0.815 98 A HN 0.601 nan 8.150 nan 0.000 0.443 99 L N -0.063 121.081 121.223 -0.131 0.000 2.056 99 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 99 L C 2.197 179.129 176.870 0.104 0.000 1.078 99 L CA 1.571 56.523 54.840 0.187 0.000 0.749 99 L CB -0.369 41.889 42.059 0.333 0.000 0.901 99 L HN 0.431 nan 8.230 nan 0.000 0.433 100 I N -0.330 120.295 120.570 0.092 0.000 2.226 100 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 100 I C 2.359 178.518 176.117 0.072 0.000 1.100 100 I CA 1.322 62.668 61.300 0.076 0.000 1.374 100 I CB -0.612 37.421 38.000 0.055 0.000 1.057 100 I HN 0.439 nan 8.210 nan 0.000 0.413 101 N N 1.440 120.156 118.700 0.027 0.000 2.069 101 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 101 N C 1.951 177.535 175.510 0.123 0.000 1.031 101 N CA 1.784 54.869 53.050 0.059 0.000 0.852 101 N CB -0.094 38.418 38.487 0.041 0.000 1.018 101 N HN 0.290 nan 8.380 nan 0.000 0.423 102 M N -0.121 119.503 119.600 0.041 0.000 2.159 102 M HA -0.111 4.368 4.480 -0.002 0.000 0.263 102 M C 2.190 178.452 176.300 -0.063 0.000 1.063 102 M CA 0.956 56.199 55.300 -0.095 0.000 1.110 102 M CB -0.081 32.332 32.600 -0.312 0.000 1.374 102 M HN -0.057 nan 8.290 nan 0.000 0.411 103 V N -0.284 119.629 119.914 -0.001 0.000 2.427 103 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 103 V C 2.073 178.207 176.094 0.067 0.000 1.051 103 V CA 1.640 63.941 62.300 0.001 0.000 1.048 103 V CB -0.701 31.124 31.823 0.003 0.000 0.666 103 V HN 0.377 nan 8.190 nan 0.000 0.456 104 F N 0.655 120.597 119.950 -0.013 0.000 2.171 104 F HA -0.200 4.326 4.527 -0.002 0.000 0.300 104 F C 2.489 178.314 175.800 0.042 0.000 1.090 104 F CA 2.256 60.270 58.000 0.024 0.000 1.293 104 F CB -0.093 38.939 39.000 0.053 0.000 1.013 104 F HN 0.154 nan 8.300 nan 0.000 0.486 105 Q N 0.076 120.058 119.800 0.302 0.000 2.096 105 Q HA -0.133 4.206 4.340 -0.002 0.000 0.197 105 Q C 1.987 178.047 176.000 0.101 0.000 0.964 105 Q CA 1.758 57.705 55.803 0.239 0.000 0.838 105 Q CB -0.064 28.846 28.738 0.286 0.000 0.906 105 Q HN 0.605 nan 8.270 nan 0.000 0.444 106 M N -2.349 117.268 119.600 0.028 0.000 2.308 106 M HA 0.401 4.880 4.480 -0.002 0.000 0.269 106 M C 0.442 176.729 176.300 -0.021 0.000 1.040 106 M CA 0.596 55.898 55.300 0.003 0.000 1.024 106 M CB 1.341 33.928 32.600 -0.020 0.000 1.465 106 M HN 0.105 nan 8.290 nan 0.000 0.517 107 G N 2.555 111.329 108.800 -0.044 0.000 2.712 107 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.686 107 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.686 107 G C 0.018 174.890 174.900 -0.047 0.000 1.321 107 G CA 0.096 45.164 45.100 -0.053 0.000 0.813 107 G HN 0.680 nan 8.290 nan 0.000 0.599 108 E N -0.357 119.816 120.200 -0.044 0.000 2.118 108 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 108 E C 2.203 178.790 176.600 -0.022 0.000 0.992 108 E CA 2.216 58.594 56.400 -0.037 0.000 0.804 108 E CB -0.286 29.390 29.700 -0.039 0.000 0.741 108 E HN 0.579 nan 8.360 nan 0.000 0.458 109 T N 0.188 114.733 114.554 -0.013 0.000 2.701 109 T HA -0.067 4.282 4.350 -0.002 0.000 0.263 109 T C 1.722 176.441 174.700 0.032 0.000 1.040 109 T CA 1.352 63.456 62.100 0.006 0.000 1.147 109 T CB -0.768 68.102 68.868 0.004 0.000 0.865 109 T HN 0.479 nan 8.240 nan 0.000 0.426 110 G N 1.343 110.162 108.800 0.031 0.000 2.553 110 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 110 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 110 G C 1.704 176.670 174.900 0.110 0.000 1.195 110 G CA 1.346 46.493 45.100 0.079 0.000 0.779 110 G HN 0.440 nan 8.290 nan 0.000 0.577 111 V N 1.668 121.560 119.914 -0.037 0.000 2.295 111 V HA -0.118 4.001 4.120 -0.002 0.000 0.246 111 V C 3.345 179.454 176.094 0.025 0.000 1.049 111 V CA 1.991 64.204 62.300 -0.145 0.000 1.024 111 V CB -1.073 30.620 31.823 -0.217 0.000 0.648 111 V HN 0.503 nan 8.190 nan 0.000 0.447 112 A N 0.628 123.468 122.820 0.033 0.000 2.084 112 A HA -0.124 4.195 4.320 -0.002 0.000 0.221 112 A C 2.207 179.847 177.584 0.093 0.000 1.161 112 A CA 1.783 53.850 52.037 0.049 0.000 0.653 112 A CB -0.944 18.070 19.000 0.024 0.000 0.802 112 A HN 0.593 nan 8.150 nan 0.000 0.457 113 G N -2.361 106.528 108.800 0.147 0.000 2.920 113 G HA2 0.192 4.151 3.960 -0.002 0.000 0.208 113 G HA3 0.192 4.151 3.960 -0.002 0.000 0.208 113 G C 0.272 175.265 174.900 0.155 0.000 1.159 113 G CA -0.111 45.067 45.100 0.130 0.000 0.784 113 G HN 0.348 nan 8.290 nan 0.000 0.535 114 F N 1.947 121.878 119.950 -0.032 0.000 2.833 114 F HA 0.250 4.775 4.527 -0.003 0.000 0.327 114 F C 1.985 177.763 175.800 -0.036 0.000 1.184 114 F CA -0.620 57.361 58.000 -0.033 0.000 1.328 114 F CB -0.413 38.553 39.000 -0.056 0.000 1.440 114 F HN -0.073 nan 8.300 nan 0.000 0.569 115 T N -0.206 114.404 114.554 0.093 0.000 2.653 115 T HA -0.264 4.085 4.350 -0.002 0.000 0.268 115 T C 2.041 176.756 174.700 0.026 0.000 1.035 115 T CA 1.940 64.067 62.100 0.046 0.000 1.154 115 T CB -0.064 68.812 68.868 0.014 0.000 0.862 115 T HN 0.337 nan 8.240 nan 0.000 0.441 116 N N 0.875 119.581 118.700 0.011 0.000 2.188 116 N HA -0.017 4.722 4.740 -0.002 0.000 0.184 116 N C 2.184 177.695 175.510 0.002 0.000 1.018 116 N CA 1.088 54.136 53.050 -0.005 0.000 0.858 116 N CB -0.489 37.986 38.487 -0.020 0.000 0.989 116 N HN 0.333 nan 8.380 nan 0.000 0.426 117 S N 1.413 117.138 115.700 0.042 0.000 2.383 117 S HA 0.050 4.519 4.470 -0.002 0.000 0.227 117 S C 2.177 176.756 174.600 -0.035 0.000 1.026 117 S CA 0.507 58.725 58.200 0.030 0.000 0.981 117 S CB -0.268 63.012 63.200 0.133 0.000 0.818 117 S HN 0.230 nan 8.310 nan 0.000 0.472 118 L N 1.328 122.549 121.223 -0.004 0.000 2.042 118 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 118 L C 2.805 179.645 176.870 -0.050 0.000 1.076 118 L CA 1.516 56.336 54.840 -0.034 0.000 0.749 118 L CB -0.499 41.564 42.059 0.007 0.000 0.893 118 L HN 0.293 nan 8.230 nan 0.000 0.432 119 R N 0.389 120.865 120.500 -0.040 0.000 2.075 119 R HA -0.162 4.177 4.340 -0.002 0.000 0.232 119 R C 2.271 178.516 176.300 -0.092 0.000 1.126 119 R CA 1.474 57.541 56.100 -0.055 0.000 0.963 119 R CB -0.174 30.102 30.300 -0.041 0.000 0.858 119 R HN 0.269 nan 8.270 nan 0.000 0.435 120 M N 0.480 120.021 119.600 -0.097 0.000 2.175 120 M HA -0.120 4.359 4.480 -0.002 0.000 0.264 120 M C 2.150 178.320 176.300 -0.217 0.000 1.063 120 M CA 1.402 56.618 55.300 -0.140 0.000 1.119 120 M CB -0.040 32.497 32.600 -0.105 0.000 1.377 120 M HN 0.193 nan 8.290 nan 0.000 0.415 121 L N -0.529 120.584 121.223 -0.183 0.000 2.056 121 L HA -0.224 4.115 4.340 -0.002 0.000 0.207 121 L C 2.594 179.320 176.870 -0.240 0.000 1.078 121 L CA 1.345 56.057 54.840 -0.213 0.000 0.749 121 L CB -0.588 41.381 42.059 -0.151 0.000 0.901 121 L HN 0.375 nan 8.230 nan 0.000 0.433 122 Q N -0.059 119.654 119.800 -0.144 0.000 2.170 122 Q HA -0.245 4.094 4.340 -0.002 0.000 0.203 122 Q C 1.985 177.880 176.000 -0.175 0.000 0.976 122 Q CA 1.438 57.175 55.803 -0.110 0.000 0.858 122 Q CB 0.107 28.808 28.738 -0.060 0.000 0.907 122 Q HN 0.533 nan 8.270 nan 0.000 0.433 123 Q N -0.190 119.475 119.800 -0.225 0.000 2.444 123 Q HA 0.003 4.342 4.340 -0.002 0.000 0.206 123 Q C -0.421 175.351 176.000 -0.380 0.000 0.948 123 Q CA 0.326 55.988 55.803 -0.236 0.000 0.946 123 Q CB 0.418 29.045 28.738 -0.185 0.000 1.027 123 Q HN 0.232 nan 8.270 nan 0.000 0.513 124 K N 0.218 120.215 120.400 -0.672 0.000 3.129 124 K HA -0.192 4.126 4.320 -0.002 0.000 0.273 124 K C -0.623 175.284 176.600 -1.154 0.000 1.123 124 K CA 0.461 55.971 56.287 -1.295 0.000 0.800 124 K CB -1.361 30.666 32.500 -0.787 0.000 1.238 124 K HN 0.221 nan 8.250 nan 0.000 0.492 125 R N 0.499 120.563 120.500 -0.727 0.000 3.657 125 R HA 0.082 4.421 4.340 -0.002 0.000 0.220 125 R C 0.705 176.853 176.300 -0.252 0.000 1.548 125 R CA -0.318 55.550 56.100 -0.386 0.000 1.465 125 R CB -0.221 29.946 30.300 -0.221 0.000 1.330 125 R HN 0.281 nan 8.270 nan 0.000 0.707 126 W N 0.699 121.997 121.300 -0.005 0.000 2.315 126 W HA -0.238 4.423 4.660 0.000 0.000 0.323 126 W C 1.299 177.825 176.519 0.011 0.000 1.233 126 W CA 0.802 58.152 57.345 0.007 0.000 1.267 126 W CB -0.183 29.292 29.460 0.025 0.000 1.160 126 W HN 0.354 nan 8.180 nan 0.000 0.474 127 D N -0.051 120.479 120.400 0.217 0.000 2.144 127 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 127 D C 1.834 178.180 176.300 0.078 0.000 0.978 127 D CA 1.533 55.612 54.000 0.131 0.000 0.833 127 D CB -0.501 40.357 40.800 0.096 0.000 0.961 127 D HN 0.319 nan 8.370 nan 0.000 0.470 128 E N 0.479 120.704 120.200 0.041 0.000 2.106 128 E HA -0.075 4.274 4.350 -0.002 0.000 0.192 128 E C 2.092 178.702 176.600 0.016 0.000 0.984 128 E CA 0.919 57.326 56.400 0.011 0.000 0.806 128 E CB -0.076 29.611 29.700 -0.022 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.458 129 A N 1.608 124.442 122.820 0.023 0.000 1.933 129 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 129 A C 2.396 180.018 177.584 0.064 0.000 1.175 129 A CA 1.576 53.625 52.037 0.019 0.000 0.628 129 A CB -0.564 18.432 19.000 -0.008 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.606 122.277 122.820 0.105 0.000 1.902 130 A HA 0.020 4.339 4.320 -0.002 0.000 0.217 130 A C 2.225 179.849 177.584 0.065 0.000 1.181 130 A CA 1.729 53.840 52.037 0.124 0.000 0.623 130 A CB -0.838 18.245 19.000 0.137 0.000 0.818 130 A HN 0.357 nan 8.150 nan 0.000 0.443 131 V N 1.062 120.996 119.914 0.034 0.000 2.307 131 V HA -0.252 3.866 4.120 -0.002 0.000 0.245 131 V C 2.520 178.603 176.094 -0.018 0.000 1.045 131 V CA 2.109 64.402 62.300 -0.012 0.000 1.024 131 V CB -0.895 30.923 31.823 -0.009 0.000 0.651 131 V HN 0.742 nan 8.190 nan 0.000 0.449 132 N N 0.245 118.951 118.700 0.011 0.000 2.120 132 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 132 N C 1.903 177.459 175.510 0.075 0.000 1.024 132 N CA 1.447 54.508 53.050 0.019 0.000 0.852 132 N CB -0.103 38.394 38.487 0.017 0.000 1.003 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 L N 0.793 122.107 121.223 0.152 0.000 2.127 133 L HA -0.132 4.207 4.340 -0.002 0.000 0.211 133 L C 2.453 179.516 176.870 0.321 0.000 1.089 133 L CA 1.170 56.220 54.840 0.349 0.000 0.757 133 L CB -0.355 41.951 42.059 0.411 0.000 0.899 133 L HN 0.189 nan 8.230 nan 0.000 0.434 134 A N -0.591 122.243 122.820 0.023 0.000 2.119 134 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 134 A C 1.216 178.643 177.584 -0.262 0.000 1.153 134 A CA 0.661 52.466 52.037 -0.387 0.000 0.692 134 A CB -0.197 18.348 19.000 -0.758 0.000 0.799 134 A HN 0.259 nan 8.150 nan 0.000 0.458 135 K N 1.850 122.205 120.400 -0.075 0.000 2.307 135 K HA 0.268 4.587 4.320 -0.002 0.000 0.240 135 K C -0.649 175.963 176.600 0.018 0.000 1.214 135 K CA 0.224 56.487 56.287 -0.040 0.000 1.149 135 K CB -0.122 32.351 32.500 -0.045 0.000 1.668 135 K HN 0.488 nan 8.250 nan 0.000 0.314 136 S N -0.807 114.961 115.700 0.114 0.000 2.565 136 S HA 0.270 4.739 4.470 -0.002 0.000 0.269 136 S C 0.544 175.286 174.600 0.236 0.000 1.153 136 S CA -1.152 57.142 58.200 0.156 0.000 0.835 136 S CB 2.043 65.435 63.200 0.320 0.000 1.122 136 S HN 0.528 nan 8.310 nan 0.000 0.462 137 R N -0.122 120.499 120.500 0.203 0.000 2.096 137 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 137 R C 1.855 178.338 176.300 0.304 0.000 1.127 137 R CA 1.939 58.162 56.100 0.206 0.000 0.968 137 R CB -0.510 29.888 30.300 0.163 0.000 0.861 137 R HN 0.785 nan 8.270 nan 0.000 0.440 138 W N 0.787 122.218 121.300 0.218 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.892 178.548 176.519 0.228 0.000 1.241 138 W CA 2.075 59.568 57.345 0.247 0.000 1.264 138 W CB -1.012 28.675 29.460 0.380 0.000 1.154 138 W HN 0.223 nan 8.180 nan 0.000 0.483 139 Y N 1.412 121.732 120.300 0.034 0.000 2.242 139 Y HA -0.206 4.343 4.550 -0.002 0.000 0.291 139 Y C 2.121 177.942 175.900 -0.132 0.000 1.137 139 Y CA 2.646 60.588 58.100 -0.263 0.000 1.181 139 Y CB -0.864 37.541 38.460 -0.091 0.000 0.989 139 Y HN 0.022 nan 8.280 nan 0.000 0.527 140 N N -0.653 118.137 118.700 0.149 0.000 2.331 140 N HA -0.148 4.590 4.740 -0.002 0.000 0.180 140 N C 1.584 177.070 175.510 -0.039 0.000 1.019 140 N CA 1.130 54.214 53.050 0.056 0.000 0.881 140 N CB 0.004 38.563 38.487 0.121 0.000 0.972 140 N HN 0.376 nan 8.380 nan 0.000 0.435 141 Q N -0.541 119.249 119.800 -0.016 0.000 2.165 141 Q HA 0.067 4.406 4.340 -0.002 0.000 0.197 141 Q C 0.465 176.417 176.000 -0.081 0.000 0.952 141 Q CA 1.038 56.830 55.803 -0.019 0.000 0.848 141 Q CB 0.070 28.836 28.738 0.048 0.000 0.931 141 Q HN 0.396 nan 8.270 nan 0.000 0.470 142 T N -1.507 112.954 114.554 -0.154 0.000 3.410 142 T HA 0.300 4.648 4.350 -0.002 0.000 0.328 142 T C -2.338 172.125 174.700 -0.395 0.000 1.567 142 T CA -1.627 60.353 62.100 -0.199 0.000 1.626 142 T CB 1.359 70.172 68.868 -0.092 0.000 0.939 142 T HN -0.118 nan 8.240 nan 0.000 0.656 143 P HA -0.079 nan 4.420 nan 0.000 0.216 143 P C 1.253 178.253 177.300 -0.500 0.000 1.153 143 P CA 1.055 63.725 63.100 -0.715 0.000 0.848 143 P CB 0.221 31.542 31.700 -0.632 0.000 0.787 144 N N -0.205 118.314 118.700 -0.301 0.000 2.142 144 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 144 N C 2.004 177.400 175.510 -0.189 0.000 1.023 144 N CA 0.915 53.837 53.050 -0.213 0.000 0.852 144 N CB -0.706 37.693 38.487 -0.147 0.000 0.998 144 N HN 0.181 nan 8.380 nan 0.000 0.424 145 R N 0.884 121.284 120.500 -0.167 0.000 2.075 145 R HA 0.017 4.356 4.340 -0.002 0.000 0.232 145 R C 2.024 178.253 176.300 -0.118 0.000 1.126 145 R CA 1.344 57.396 56.100 -0.080 0.000 0.963 145 R CB -0.210 30.093 30.300 0.006 0.000 0.858 145 R HN 0.146 nan 8.270 nan 0.000 0.435 146 A N 1.441 124.024 122.820 -0.395 0.000 1.908 146 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 146 A C 1.962 179.415 177.584 -0.219 0.000 1.181 146 A CA 1.733 53.351 52.037 -0.698 0.000 0.627 146 A CB -0.372 17.805 19.000 -1.372 0.000 0.818 146 A HN 0.388 nan 8.150 nan 0.000 0.445 147 K N -0.582 119.722 120.400 -0.159 0.000 2.103 147 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 147 K C 2.279 178.885 176.600 0.011 0.000 1.048 147 K CA 1.460 57.749 56.287 0.003 0.000 0.930 147 K CB -0.214 32.270 32.500 -0.028 0.000 0.716 147 K HN 0.415 nan 8.250 nan 0.000 0.444 148 R N 0.576 121.043 120.500 -0.055 0.000 2.073 148 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 148 R C 2.379 178.745 176.300 0.110 0.000 1.134 148 R CA 1.251 57.292 56.100 -0.098 0.000 0.952 148 R CB -0.489 29.587 30.300 -0.373 0.000 0.850 148 R HN 0.010 nan 8.270 nan 0.000 0.433 149 V N 1.531 121.573 119.914 0.213 0.000 2.343 149 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 149 V C 2.294 178.552 176.094 0.273 0.000 1.051 149 V CA 1.689 64.153 62.300 0.273 0.000 1.036 149 V CB -0.390 31.712 31.823 0.466 0.000 0.654 149 V HN 0.274 nan 8.190 nan 0.000 0.451 150 I N 0.021 120.820 120.570 0.382 0.000 2.208 150 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 150 I C 2.514 178.795 176.117 0.274 0.000 1.097 150 I CA 1.920 63.475 61.300 0.425 0.000 1.363 150 I CB -0.644 37.559 38.000 0.338 0.000 1.051 150 I HN 0.314 nan 8.210 nan 0.000 0.413 151 T N -0.085 114.563 114.554 0.157 0.000 2.821 151 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 151 T C 1.884 176.602 174.700 0.029 0.000 1.046 151 T CA 1.866 64.015 62.100 0.081 0.000 1.139 151 T CB -0.271 68.621 68.868 0.041 0.000 0.871 151 T HN 0.392 nan 8.240 nan 0.000 0.454 152 T N 1.650 116.214 114.554 0.017 0.000 2.708 152 T HA -0.027 4.321 4.350 -0.002 0.000 0.266 152 T C 1.559 176.129 174.700 -0.218 0.000 1.037 152 T CA 1.023 63.039 62.100 -0.141 0.000 1.146 152 T CB -0.469 68.301 68.868 -0.163 0.000 0.865 152 T HN 0.263 nan 8.240 nan 0.000 0.435 153 F N 1.256 121.152 119.950 -0.091 0.000 2.113 153 F HA 0.074 4.600 4.527 -0.001 0.000 0.297 153 F C 2.632 178.249 175.800 -0.305 0.000 1.103 153 F CA 0.792 58.705 58.000 -0.145 0.000 1.248 153 F CB -0.437 38.607 39.000 0.073 0.000 0.999 153 F HN -0.040 nan 8.300 nan 0.000 0.475 154 R N -0.118 120.438 120.500 0.093 0.000 2.083 154 R HA -0.169 4.169 4.340 -0.002 0.000 0.237 154 R C 2.094 178.259 176.300 -0.224 0.000 1.137 154 R CA 2.168 58.273 56.100 0.010 0.000 0.951 154 R CB -0.454 29.906 30.300 0.099 0.000 0.851 154 R HN 0.428 nan 8.270 nan 0.000 0.434 155 T N -4.424 110.004 114.554 -0.211 0.000 3.037 155 T HA 0.189 4.538 4.350 -0.002 0.000 0.251 155 T C 1.241 175.740 174.700 -0.335 0.000 1.079 155 T CA 0.476 62.438 62.100 -0.231 0.000 1.067 155 T CB 0.719 69.510 68.868 -0.128 0.000 0.948 155 T HN 0.400 nan 8.240 nan 0.000 0.496 156 G N 1.854 110.396 108.800 -0.430 0.000 2.179 156 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.257 156 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.257 156 G C 0.233 174.891 174.900 -0.403 0.000 1.010 156 G CA 0.859 45.687 45.100 -0.454 0.000 0.736 156 G HN 1.267 nan 8.290 nan 0.000 0.513 157 T N -4.835 109.504 114.554 -0.359 0.000 2.864 157 T HA 0.589 4.938 4.350 -0.002 0.000 0.289 157 T C 0.319 174.829 174.700 -0.316 0.000 1.082 157 T CA -0.538 61.378 62.100 -0.307 0.000 1.009 157 T CB 1.310 70.110 68.868 -0.114 0.000 1.234 157 T HN 0.300 nan 8.240 nan 0.000 0.526 158 W N 0.317 121.620 121.300 0.004 0.000 3.325 158 W HA 0.259 4.918 4.660 -0.001 0.000 0.370 158 W C 0.814 177.395 176.519 0.104 0.000 1.169 158 W CA -0.590 56.794 57.345 0.065 0.000 1.874 158 W CB 0.152 29.631 29.460 0.031 0.000 1.076 158 W HN 0.720 nan 8.180 nan 0.000 0.684 159 D N 0.726 121.253 120.400 0.211 0.000 2.221 159 D HA -0.194 4.445 4.640 -0.002 0.000 0.204 159 D C 2.169 178.540 176.300 0.118 0.000 0.982 159 D CA 1.482 55.569 54.000 0.145 0.000 0.857 159 D CB -0.406 40.434 40.800 0.066 0.000 0.934 159 D HN 0.222 nan 8.370 nan 0.000 0.475 160 A N -0.542 122.344 122.820 0.111 0.000 2.168 160 A HA -0.108 4.211 4.320 -0.002 0.000 0.215 160 A C 1.277 178.741 177.584 -0.200 0.000 1.152 160 A CA 0.610 52.607 52.037 -0.066 0.000 0.716 160 A CB -0.465 18.447 19.000 -0.146 0.000 0.794 160 A HN 0.242 nan 8.150 nan 0.000 0.465 161 Y N -0.101 120.268 120.300 0.116 0.000 2.458 161 Y HA 0.230 4.779 4.550 -0.002 0.000 0.256 161 Y C 0.945 176.873 175.900 0.047 0.000 1.159 161 Y CA 0.059 58.212 58.100 0.089 0.000 1.261 161 Y CB 0.276 38.810 38.460 0.124 0.000 1.119 161 Y HN 0.150 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.154 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.341 56.287 0.091 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543