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 3cdo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRVCALI 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 0.000 175.845 176.300 -0.758 0.000 1.140 1 M CA 0.000 54.798 55.300 -0.837 0.000 0.988 1 M CB 0.000 31.647 32.600 -1.588 0.000 1.302 2 N N 2.539 120.872 118.700 -0.612 0.000 2.853 2 N HA 0.506 5.246 4.740 0.000 0.000 0.258 2 N C -0.054 175.337 175.510 -0.198 0.000 1.444 2 N CA -0.832 52.092 53.050 -0.211 0.000 0.837 2 N CB 0.362 38.844 38.487 -0.008 0.000 1.489 2 N HN 0.563 nan 8.380 nan 0.000 0.529 3 I N -0.342 120.205 120.570 -0.039 0.000 2.248 3 I HA -0.052 4.118 4.170 0.000 0.000 0.248 3 I C 1.016 176.971 176.117 -0.271 0.000 1.107 3 I CA 1.443 62.645 61.300 -0.162 0.000 1.373 3 I CB -0.534 37.322 38.000 -0.240 0.000 1.055 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 0.827 120.707 119.950 -0.117 0.000 2.113 4 F HA -0.126 4.402 4.527 0.000 0.000 0.297 4 F C 2.487 178.331 175.800 0.074 0.000 1.103 4 F CA 1.689 59.671 58.000 -0.031 0.000 1.248 4 F CB -0.656 38.293 39.000 -0.084 0.000 0.999 4 F HN 0.102 nan 8.300 nan 0.000 0.475 5 E N -0.200 120.052 120.200 0.087 0.000 2.152 5 E HA -0.215 4.135 4.350 0.000 0.000 0.192 5 E C 2.182 178.694 176.600 -0.148 0.000 0.983 5 E CA 0.991 57.364 56.400 -0.045 0.000 0.818 5 E CB -0.232 29.374 29.700 -0.156 0.000 0.758 5 E HN 0.425 nan 8.360 nan 0.000 0.467 6 M N 0.755 120.185 119.600 -0.284 0.000 2.067 6 M HA -0.170 4.310 4.480 0.000 0.000 0.260 6 M C 2.135 178.337 176.300 -0.163 0.000 1.069 6 M CA 1.536 56.595 55.300 -0.401 0.000 1.117 6 M CB -0.013 32.303 32.600 -0.474 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.177 120.976 121.223 -0.118 0.000 2.131 7 L HA -0.202 4.138 4.340 0.000 0.000 0.210 7 L C 2.628 179.421 176.870 -0.128 0.000 1.092 7 L CA 0.927 55.690 54.840 -0.129 0.000 0.759 7 L CB -0.611 41.296 42.059 -0.253 0.000 0.903 7 L HN 0.333 nan 8.230 nan 0.000 0.435 8 R N 0.901 121.356 120.500 -0.075 0.000 2.105 8 R HA -0.161 4.180 4.340 0.000 0.000 0.239 8 R C 1.980 178.233 176.300 -0.078 0.000 1.135 8 R CA 1.713 57.718 56.100 -0.158 0.000 0.967 8 R CB -0.603 29.662 30.300 -0.057 0.000 0.861 8 R HN 0.284 nan 8.270 nan 0.000 0.442 9 I N 0.382 120.948 120.570 -0.007 0.000 2.202 9 I HA -0.248 3.923 4.170 0.000 0.000 0.242 9 I C 1.483 177.637 176.117 0.062 0.000 1.091 9 I CA 1.661 62.993 61.300 0.054 0.000 1.368 9 I CB -0.307 37.793 38.000 0.167 0.000 1.058 9 I HN 0.162 nan 8.210 nan 0.000 0.410 10 D N 0.250 120.708 120.400 0.095 0.000 2.224 10 D HA -0.113 4.528 4.640 0.000 0.000 0.205 10 D C 2.026 178.365 176.300 0.064 0.000 0.965 10 D CA 0.972 55.034 54.000 0.103 0.000 0.852 10 D CB 0.001 40.896 40.800 0.159 0.000 0.947 10 D HN 0.375 nan 8.370 nan 0.000 0.494 11 E N -0.117 120.091 120.200 0.015 0.000 2.340 11 E HA 0.220 4.570 4.350 0.000 0.000 0.198 11 E C 1.387 177.988 176.600 0.003 0.000 0.961 11 E CA 0.472 56.897 56.400 0.042 0.000 0.905 11 E CB 0.747 30.465 29.700 0.030 0.000 0.884 11 E HN 0.162 nan 8.360 nan 0.000 0.491 12 G N 1.713 110.479 108.800 -0.055 0.000 2.750 12 G HA2 -0.237 3.723 3.960 0.000 0.000 0.228 12 G HA3 -0.237 3.723 3.960 0.000 0.000 0.228 12 G C -0.859 173.989 174.900 -0.086 0.000 1.367 12 G CA -0.054 45.002 45.100 -0.072 0.000 0.871 12 G HN 0.186 nan 8.290 nan 0.000 0.560 13 L N 0.119 121.296 121.223 -0.077 0.000 2.406 13 L HA 0.880 5.220 4.340 0.000 0.000 0.272 13 L C -0.334 176.509 176.870 -0.045 0.000 0.980 13 L CA -0.796 54.012 54.840 -0.053 0.000 0.831 13 L CB 1.714 43.741 42.059 -0.053 0.000 1.253 13 L HN 0.753 nan 8.230 nan 0.000 0.406 14 R N 5.828 126.331 120.500 0.006 0.000 2.532 14 R HA 0.448 4.788 4.340 0.000 0.000 0.297 14 R C -0.154 176.201 176.300 0.092 0.000 0.984 14 R CA -0.528 55.578 56.100 0.011 0.000 0.884 14 R CB 1.808 32.071 30.300 -0.062 0.000 1.182 14 R HN 0.797 nan 8.270 nan 0.000 0.442 15 L N 1.202 122.463 121.223 0.063 0.000 2.607 15 L HA 0.224 4.564 4.340 0.000 0.000 0.228 15 L C 0.240 177.161 176.870 0.085 0.000 1.123 15 L CA 0.705 55.586 54.840 0.068 0.000 0.890 15 L CB 0.084 42.166 42.059 0.038 0.000 1.103 15 L HN 0.250 nan 8.230 nan 0.000 0.468 16 K N 0.420 120.888 120.400 0.114 0.000 2.328 16 K HA 0.499 4.819 4.320 0.000 0.000 0.246 16 K C -0.438 176.285 176.600 0.206 0.000 0.955 16 K CA -0.949 55.412 56.287 0.123 0.000 0.817 16 K CB 2.667 35.225 32.500 0.096 0.000 1.208 16 K HN -0.123 nan 8.250 nan 0.000 0.432 17 I N 3.251 123.915 120.570 0.156 0.000 2.752 17 I HA -0.099 4.071 4.170 0.000 0.000 0.289 17 I C -0.118 176.165 176.117 0.275 0.000 1.197 17 I CA 0.461 61.860 61.300 0.166 0.000 1.432 17 I CB -0.335 37.706 38.000 0.069 0.000 1.359 17 I HN 0.575 nan 8.210 nan 0.000 0.571 18 Y N 4.421 124.814 120.300 0.156 0.000 2.705 18 Y HA 0.672 5.223 4.550 0.000 0.000 0.332 18 Y C -1.065 174.934 175.900 0.164 0.000 1.157 18 Y CA -1.563 56.624 58.100 0.146 0.000 1.091 18 Y CB 0.949 39.462 38.460 0.088 0.000 1.301 18 Y HN 0.241 nan 8.280 nan 0.000 0.488 19 K N 2.001 122.503 120.400 0.170 0.000 2.159 19 K HA 0.213 4.533 4.320 0.000 0.000 0.266 19 K C -0.957 175.687 176.600 0.073 0.000 0.975 19 K CA -0.858 55.412 56.287 -0.027 0.000 0.865 19 K CB 1.153 33.603 32.500 -0.082 0.000 1.087 19 K HN 0.803 nan 8.250 nan 0.000 0.446 20 D N 0.511 120.884 120.400 -0.045 0.000 2.376 20 D HA -0.065 4.575 4.640 0.000 0.000 0.268 20 D C 1.088 177.405 176.300 0.027 0.000 1.252 20 D CA -0.213 53.832 54.000 0.074 0.000 1.041 20 D CB -0.027 40.806 40.800 0.053 0.000 1.109 20 D HN 0.550 nan 8.370 nan 0.000 0.552 21 T N -3.291 111.289 114.554 0.044 0.000 3.007 21 T HA -0.098 4.252 4.350 0.000 0.000 0.270 21 T C 1.010 175.661 174.700 -0.081 0.000 1.107 21 T CA 0.775 62.877 62.100 0.003 0.000 1.118 21 T CB -0.197 68.695 68.868 0.040 0.000 0.889 21 T HN 0.358 nan 8.240 nan 0.000 0.506 22 E N 0.862 120.959 120.200 -0.170 0.000 2.474 22 E HA 0.262 4.612 4.350 0.000 0.000 0.195 22 E C 1.547 177.763 176.600 -0.640 0.000 1.039 22 E CA 0.443 56.599 56.400 -0.405 0.000 0.881 22 E CB 0.075 29.472 29.700 -0.506 0.000 0.970 22 E HN 0.714 nan 8.360 nan 0.000 0.486 23 G N 1.324 109.889 108.800 -0.391 0.000 2.143 23 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 23 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 23 G C -0.308 174.375 174.900 -0.361 0.000 0.991 23 G CA 0.058 44.956 45.100 -0.337 0.000 0.689 23 G HN 0.132 nan 8.290 nan 0.000 0.522 24 Y N -0.086 120.089 120.300 -0.208 0.000 2.334 24 Y HA 0.583 5.133 4.550 0.000 0.000 0.328 24 Y C 1.011 176.740 175.900 -0.286 0.000 1.130 24 Y CA -2.093 55.852 58.100 -0.258 0.000 1.163 24 Y CB 0.463 38.841 38.460 -0.137 0.000 1.207 24 Y HN 0.215 nan 8.280 nan 0.000 0.471 25 Y N 1.668 122.010 120.300 0.070 0.000 2.620 25 Y HA 0.263 4.814 4.550 0.000 0.000 0.330 25 Y C 0.657 176.469 175.900 -0.146 0.000 1.186 25 Y CA 0.618 58.683 58.100 -0.057 0.000 1.467 25 Y CB 0.344 38.789 38.460 -0.025 0.000 1.262 25 Y HN 0.487 nan 8.280 nan 0.000 0.550 26 T N 4.718 119.180 114.554 -0.152 0.000 2.868 26 T HA 0.646 4.996 4.350 0.000 0.000 0.306 26 T C -1.252 173.256 174.700 -0.320 0.000 1.224 26 T CA -0.720 61.181 62.100 -0.331 0.000 1.012 26 T CB 1.993 70.477 68.868 -0.640 0.000 1.221 26 T HN 0.555 nan 8.240 nan 0.000 0.499 27 I N -0.143 120.414 120.570 -0.022 0.000 3.093 27 I HA 0.592 4.762 4.170 0.000 0.000 0.308 27 I C 0.579 176.861 176.117 0.274 0.000 1.303 27 I CA 0.287 61.702 61.300 0.191 0.000 0.975 27 I CB 1.711 39.806 38.000 0.159 0.000 1.286 27 I HN 0.934 nan 8.210 nan 0.000 0.459 28 G N 4.269 113.221 108.800 0.253 0.000 2.531 28 G HA2 -0.274 3.686 3.960 0.000 0.000 0.274 28 G HA3 -0.274 3.686 3.960 0.000 0.000 0.274 28 G C -0.181 174.817 174.900 0.163 0.000 1.159 28 G CA 0.279 45.484 45.100 0.175 0.000 0.969 28 G HN 0.701 nan 8.290 nan 0.000 0.554 29 I N 2.724 123.357 120.570 0.106 0.000 2.325 29 I HA 0.477 4.647 4.170 0.000 0.000 0.285 29 I C 1.388 177.635 176.117 0.217 0.000 1.128 29 I CA 0.823 62.101 61.300 -0.038 0.000 1.261 29 I CB 0.241 37.900 38.000 -0.567 0.000 1.529 29 I HN 1.830 nan 8.210 nan 0.000 0.557 30 G N 2.713 111.705 108.800 0.319 0.000 2.198 30 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 30 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 30 G C 0.194 175.270 174.900 0.294 0.000 1.025 30 G CA -0.016 45.325 45.100 0.403 0.000 0.769 30 G HN 0.732 nan 8.290 nan 0.000 0.507 31 H N -0.275 118.891 119.070 0.160 0.000 3.089 31 H HA 0.488 5.044 4.556 0.000 0.000 0.262 31 H C 0.672 175.992 175.328 -0.013 0.000 1.160 31 H CA -0.719 55.362 56.048 0.055 0.000 1.482 31 H CB 0.329 30.145 29.762 0.090 0.000 1.511 31 H HN 0.340 nan 8.280 nan 0.000 0.483 32 L N 5.979 126.944 121.223 -0.430 0.000 2.477 32 L HA 0.062 4.403 4.340 0.000 0.000 0.272 32 L C -0.015 176.606 176.870 -0.416 0.000 1.157 32 L CA 0.460 55.104 54.840 -0.327 0.000 0.889 32 L CB 0.187 42.097 42.059 -0.249 0.000 1.158 32 L HN 0.853 nan 8.230 nan 0.000 0.473 33 L N 3.149 124.266 121.223 -0.178 0.000 2.145 33 L HA 0.206 4.546 4.340 0.000 0.000 0.201 33 L C 0.861 177.684 176.870 -0.078 0.000 1.075 33 L CA 0.843 55.634 54.840 -0.081 0.000 0.773 33 L CB -0.099 41.981 42.059 0.036 0.000 0.936 33 L HN 0.789 nan 8.230 nan 0.000 0.451 34 T N -2.066 112.450 114.554 -0.063 0.000 2.827 34 T HA 0.191 4.541 4.350 0.000 0.000 0.328 34 T C -0.449 174.135 174.700 -0.193 0.000 1.598 34 T CA -0.668 61.376 62.100 -0.094 0.000 1.043 34 T CB 1.466 70.326 68.868 -0.013 0.000 1.447 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 1.064 121.264 120.400 -0.335 0.000 2.404 35 K HA 0.199 4.519 4.320 0.000 0.000 0.194 35 K C 0.844 177.352 176.600 -0.154 0.000 1.023 35 K CA -0.095 55.842 56.287 -0.584 0.000 1.094 35 K CB 0.338 32.376 32.500 -0.770 0.000 0.841 35 K HN 0.435 nan 8.250 nan 0.000 0.523 36 S N 2.228 117.913 115.700 -0.025 0.000 2.562 36 S HA 0.085 4.555 4.470 0.000 0.000 0.281 36 S C -1.477 173.231 174.600 0.179 0.000 1.333 36 S CA -1.377 56.864 58.200 0.067 0.000 1.052 36 S CB 0.713 63.950 63.200 0.062 0.000 0.884 36 S HN 0.039 nan 8.310 nan 0.000 0.506 37 P HA 0.041 nan 4.420 nan 0.000 0.237 37 P C 0.168 177.688 177.300 0.366 0.000 1.178 37 P CA 0.183 63.404 63.100 0.201 0.000 0.766 37 P CB -0.053 31.713 31.700 0.111 0.000 0.876 38 S N 0.374 116.235 115.700 0.269 0.000 2.465 38 S HA 0.168 4.639 4.470 0.000 0.000 0.279 38 S C 1.079 175.673 174.600 -0.011 0.000 1.201 38 S CA -0.730 57.555 58.200 0.141 0.000 1.053 38 S CB 0.108 63.342 63.200 0.057 0.000 0.953 38 S HN -0.124 nan 8.310 nan 0.000 0.488 39 L N 6.051 127.157 121.223 -0.195 0.000 2.131 39 L HA -0.004 4.336 4.340 0.000 0.000 0.210 39 L C 1.905 178.577 176.870 -0.329 0.000 1.092 39 L CA 1.815 56.290 54.840 -0.609 0.000 0.759 39 L CB -0.789 41.030 42.059 -0.399 0.000 0.903 39 L HN 0.658 nan 8.230 nan 0.000 0.435 40 N N 0.075 118.681 118.700 -0.156 0.000 2.166 40 N HA -0.137 4.604 4.740 0.000 0.000 0.186 40 N C 1.843 177.302 175.510 -0.086 0.000 1.019 40 N CA 1.500 54.491 53.050 -0.097 0.000 0.856 40 N CB -0.403 38.053 38.487 -0.051 0.000 0.993 40 N HN 0.529 nan 8.380 nan 0.000 0.426 41 A N 0.807 123.584 122.820 -0.072 0.000 1.902 41 A HA 0.010 4.330 4.320 0.000 0.000 0.217 41 A C 2.359 179.910 177.584 -0.056 0.000 1.181 41 A CA 1.937 53.950 52.037 -0.041 0.000 0.623 41 A CB -0.891 18.107 19.000 -0.003 0.000 0.818 41 A HN 0.312 nan 8.150 nan 0.000 0.443 42 A N -0.120 122.630 122.820 -0.116 0.000 1.883 42 A HA -0.195 4.125 4.320 0.000 0.000 0.217 42 A C 2.125 179.654 177.584 -0.092 0.000 1.186 42 A CA 1.902 53.868 52.037 -0.118 0.000 0.624 42 A CB -0.474 18.332 19.000 -0.322 0.000 0.822 42 A HN 0.542 nan 8.150 nan 0.000 0.444 43 K N -0.196 120.130 120.400 -0.123 0.000 2.097 43 K HA -0.072 4.248 4.320 0.000 0.000 0.206 43 K C 2.369 178.946 176.600 -0.039 0.000 1.049 43 K CA 1.397 57.640 56.287 -0.074 0.000 0.933 43 K CB -0.195 32.256 32.500 -0.081 0.000 0.717 43 K HN 0.426 nan 8.250 nan 0.000 0.442 44 S N 1.114 116.791 115.700 -0.038 0.000 2.368 44 S HA -0.123 4.348 4.470 0.000 0.000 0.225 44 S C 1.717 176.312 174.600 -0.007 0.000 1.030 44 S CA 1.104 59.292 58.200 -0.020 0.000 0.999 44 S CB -0.102 63.086 63.200 -0.020 0.000 0.844 44 S HN 0.262 nan 8.310 nan 0.000 0.459 45 E N 0.894 121.092 120.200 -0.004 0.000 2.110 45 E HA -0.095 4.255 4.350 0.000 0.000 0.193 45 E C 2.103 178.725 176.600 0.037 0.000 0.988 45 E CA 0.611 57.021 56.400 0.017 0.000 0.804 45 E CB -0.456 29.254 29.700 0.018 0.000 0.745 45 E HN 0.342 nan 8.360 nan 0.000 0.458 46 L N 1.822 123.063 121.223 0.030 0.000 2.017 46 L HA -0.162 4.178 4.340 0.000 0.000 0.208 46 L C 1.512 178.391 176.870 0.015 0.000 1.073 46 L CA 1.934 56.795 54.840 0.035 0.000 0.745 46 L CB -0.536 41.538 42.059 0.025 0.000 0.894 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.398 120.005 120.400 0.005 0.000 2.144 47 D HA -0.211 4.429 4.640 0.000 0.000 0.199 47 D C 2.138 178.439 176.300 0.003 0.000 0.984 47 D CA 1.177 55.177 54.000 0.001 0.000 0.834 47 D CB -0.083 40.715 40.800 -0.004 0.000 0.955 47 D HN 0.385 nan 8.370 nan 0.000 0.465 48 K N 0.387 120.791 120.400 0.006 0.000 2.057 48 K HA -0.040 4.280 4.320 0.000 0.000 0.206 48 K C 1.996 178.602 176.600 0.010 0.000 1.050 48 K CA 1.036 57.328 56.287 0.008 0.000 0.935 48 K CB 0.014 32.520 32.500 0.010 0.000 0.715 48 K HN 0.028 nan 8.250 nan 0.000 0.439 49 A N 1.237 124.066 122.820 0.016 0.000 1.902 49 A HA -0.131 4.189 4.320 0.000 0.000 0.217 49 A C 1.923 179.498 177.584 -0.015 0.000 1.181 49 A CA 1.278 53.318 52.037 0.006 0.000 0.623 49 A CB -0.304 18.700 19.000 0.006 0.000 0.818 49 A HN 0.251 nan 8.150 nan 0.000 0.443 50 I N -1.922 118.640 120.570 -0.013 0.000 2.731 50 I HA 0.138 4.308 4.170 0.000 0.000 0.260 50 I C 1.768 177.881 176.117 -0.006 0.000 1.138 50 I CA 1.459 62.751 61.300 -0.014 0.000 1.461 50 I CB -1.539 36.454 38.000 -0.012 0.000 1.128 50 I HN 0.542 nan 8.210 nan 0.000 0.438 51 G N 2.822 111.620 108.800 -0.003 0.000 2.164 51 G HA2 -0.219 3.741 3.960 0.000 0.000 0.212 51 G HA3 -0.219 3.741 3.960 0.000 0.000 0.212 51 G C 0.265 175.164 174.900 -0.002 0.000 1.031 51 G CA 0.296 45.395 45.100 -0.002 0.000 0.730 51 G HN 0.617 nan 8.290 nan 0.000 0.501 52 R N -1.981 118.518 120.500 -0.002 0.000 2.733 52 R HA 0.584 4.924 4.340 0.000 0.000 0.272 52 R C -1.016 175.283 176.300 -0.002 0.000 1.029 52 R CA -1.102 54.997 56.100 -0.001 0.000 0.888 52 R CB 0.301 30.600 30.300 -0.001 0.000 1.251 52 R HN 0.051 nan 8.270 nan 0.000 0.464 53 N N 0.789 119.488 118.700 -0.002 0.000 2.402 53 N HA 0.093 4.833 4.740 0.000 0.000 0.259 53 N C -0.034 175.475 175.510 -0.002 0.000 1.167 53 N CA -0.387 52.661 53.050 -0.003 0.000 0.949 53 N CB 0.444 38.929 38.487 -0.004 0.000 1.212 53 N HN 0.620 nan 8.380 nan 0.000 0.493 54 C N 2.159 121.458 119.300 -0.001 0.000 2.563 54 C HA 0.149 4.609 4.460 0.000 0.000 0.268 54 C C 0.886 175.877 174.990 0.002 0.000 1.365 54 C CA -0.300 58.719 59.018 0.002 0.000 1.754 54 C CB -1.684 26.058 27.740 0.005 0.000 1.932 54 C HN 0.849 nan 8.230 nan 0.000 0.536 55 N N 0.242 118.940 118.700 -0.003 0.000 2.716 55 N HA -0.157 4.583 4.740 0.000 0.000 0.250 55 N C 0.836 176.345 175.510 -0.002 0.000 1.033 55 N CA 0.610 53.657 53.050 -0.005 0.000 0.727 55 N CB -1.179 37.307 38.487 -0.002 0.000 0.950 55 N HN 0.768 nan 8.380 nan 0.000 0.541 56 G N -2.500 106.297 108.800 -0.004 0.000 2.155 56 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 56 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 56 G C -0.018 174.899 174.900 0.028 0.000 0.983 56 G CA 0.441 45.544 45.100 0.004 0.000 0.676 56 G HN 0.522 nan 8.290 nan 0.000 0.528 57 V N 1.660 121.589 119.914 0.025 0.000 2.638 57 V HA 0.756 4.876 4.120 0.000 0.000 0.306 57 V C 0.442 176.553 176.094 0.028 0.000 1.052 57 V CA -0.450 61.869 62.300 0.032 0.000 0.885 57 V CB 1.890 33.727 31.823 0.025 0.000 0.999 57 V HN 0.689 nan 8.190 nan 0.000 0.424 58 I N 1.107 121.697 120.570 0.035 0.000 3.067 58 I HA 0.876 5.047 4.170 0.000 0.000 0.312 58 I C 0.332 176.464 176.117 0.025 0.000 1.073 58 I CA -0.615 60.701 61.300 0.027 0.000 1.016 58 I CB 2.515 40.531 38.000 0.028 0.000 1.227 58 I HN 0.654 nan 8.210 nan 0.000 0.456 59 T N -0.852 113.714 114.554 0.020 0.000 2.847 59 T HA 0.257 4.608 4.350 0.000 0.000 0.279 59 T C 0.813 175.526 174.700 0.022 0.000 0.984 59 T CA -0.394 61.717 62.100 0.018 0.000 0.988 59 T CB 1.647 70.522 68.868 0.013 0.000 1.040 59 T HN 0.932 nan 8.240 nan 0.000 0.528 60 K N 0.234 120.646 120.400 0.020 0.000 2.097 60 K HA -0.168 4.152 4.320 0.000 0.000 0.206 60 K C 1.399 178.017 176.600 0.030 0.000 1.049 60 K CA 1.767 58.068 56.287 0.023 0.000 0.933 60 K CB -0.302 32.207 32.500 0.015 0.000 0.717 60 K HN 0.608 nan 8.250 nan 0.000 0.442 61 D N 0.870 121.284 120.400 0.023 0.000 2.117 61 D HA -0.142 4.498 4.640 0.000 0.000 0.197 61 D C 1.683 178.001 176.300 0.031 0.000 0.987 61 D CA 1.202 55.216 54.000 0.025 0.000 0.829 61 D CB -0.039 40.770 40.800 0.014 0.000 0.961 61 D HN 0.411 nan 8.370 nan 0.000 0.460 62 E N 0.556 120.771 120.200 0.024 0.000 2.106 62 E HA -0.088 4.262 4.350 0.000 0.000 0.192 62 E C 2.097 178.714 176.600 0.028 0.000 0.984 62 E CA 0.882 57.293 56.400 0.018 0.000 0.806 62 E CB 0.002 29.706 29.700 0.008 0.000 0.750 62 E HN 0.177 nan 8.360 nan 0.000 0.458 63 A N 1.249 124.096 122.820 0.045 0.000 1.902 63 A HA -0.238 4.082 4.320 0.000 0.000 0.217 63 A C 1.892 179.559 177.584 0.138 0.000 1.181 63 A CA 1.474 53.555 52.037 0.072 0.000 0.623 63 A CB -0.353 18.684 19.000 0.061 0.000 0.818 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.592 119.690 120.200 0.136 0.000 2.152 64 E HA -0.165 4.185 4.350 0.000 0.000 0.192 64 E C 2.056 178.771 176.600 0.192 0.000 0.983 64 E CA 1.168 57.696 56.400 0.213 0.000 0.818 64 E CB -0.080 29.703 29.700 0.137 0.000 0.758 64 E HN 0.683 nan 8.360 nan 0.000 0.467 65 K N 1.131 121.595 120.400 0.107 0.000 2.026 65 K HA -0.148 4.172 4.320 0.000 0.000 0.208 65 K C 2.077 178.731 176.600 0.091 0.000 1.048 65 K CA 0.968 57.298 56.287 0.072 0.000 0.929 65 K CB -0.039 32.480 32.500 0.031 0.000 0.713 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.267 121.533 121.223 0.072 0.000 2.046 66 L HA -0.163 4.177 4.340 0.000 0.000 0.208 66 L C 2.514 179.531 176.870 0.246 0.000 1.077 66 L CA 0.968 55.828 54.840 0.033 0.000 0.747 66 L CB -0.570 41.376 42.059 -0.188 0.000 0.896 66 L HN 0.206 nan 8.230 nan 0.000 0.432 67 F N 1.702 121.748 119.950 0.160 0.000 2.095 67 F HA -0.274 4.253 4.527 0.000 0.000 0.298 67 F C 2.375 178.377 175.800 0.338 0.000 1.104 67 F CA 1.949 60.122 58.000 0.287 0.000 1.232 67 F CB -0.637 38.514 39.000 0.252 0.000 0.987 67 F HN 0.143 nan 8.300 nan 0.000 0.475 68 N N 0.083 118.909 118.700 0.210 0.000 2.084 68 N HA -0.217 4.523 4.740 0.000 0.000 0.190 68 N C 1.846 177.437 175.510 0.136 0.000 1.030 68 N CA 1.847 54.990 53.050 0.155 0.000 0.849 68 N CB -0.353 38.177 38.487 0.072 0.000 1.012 68 N HN 0.485 nan 8.380 nan 0.000 0.423 69 Q N -0.502 119.374 119.800 0.125 0.000 2.096 69 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 69 Q C 1.109 177.180 176.000 0.117 0.000 0.982 69 Q CA 1.619 57.483 55.803 0.102 0.000 0.850 69 Q CB -0.061 28.728 28.738 0.084 0.000 0.901 69 Q HN 0.493 nan 8.270 nan 0.000 0.422 70 D N -0.508 120.006 120.400 0.189 0.000 2.123 70 D HA -0.097 4.543 4.640 0.000 0.000 0.200 70 D C 1.963 178.386 176.300 0.206 0.000 0.976 70 D CA 0.787 54.893 54.000 0.177 0.000 0.831 70 D CB -0.091 40.860 40.800 0.252 0.000 0.974 70 D HN 0.043 nan 8.370 nan 0.000 0.469 71 V N 1.103 121.142 119.914 0.208 0.000 2.295 71 V HA -0.248 3.872 4.120 0.000 0.000 0.246 71 V C 2.140 178.233 176.094 -0.002 0.000 1.049 71 V CA 1.914 64.219 62.300 0.009 0.000 1.024 71 V CB -0.534 30.944 31.823 -0.576 0.000 0.648 71 V HN 0.113 nan 8.190 nan 0.000 0.447 72 D N 0.451 120.869 120.400 0.029 0.000 2.106 72 D HA -0.212 4.428 4.640 0.000 0.000 0.191 72 D C 2.110 178.421 176.300 0.018 0.000 0.997 72 D CA 1.801 55.821 54.000 0.034 0.000 0.834 72 D CB -0.212 40.620 40.800 0.052 0.000 0.956 72 D HN 0.372 nan 8.370 nan 0.000 0.448 73 A N 0.321 123.156 122.820 0.025 0.000 1.940 73 A HA -0.018 4.303 4.320 0.000 0.000 0.219 73 A C 2.377 179.957 177.584 -0.007 0.000 1.176 73 A CA 2.350 54.390 52.037 0.004 0.000 0.631 73 A CB -1.124 17.875 19.000 -0.001 0.000 0.814 73 A HN 0.364 nan 8.150 nan 0.000 0.446 74 A N -0.575 122.253 122.820 0.013 0.000 1.902 74 A HA -0.000 4.320 4.320 0.000 0.000 0.217 74 A C 2.241 179.825 177.584 -0.001 0.000 1.181 74 A CA 1.796 53.847 52.037 0.022 0.000 0.623 74 A CB -0.967 18.098 19.000 0.107 0.000 0.818 74 A HN 0.397 nan 8.150 nan 0.000 0.443 75 V N 0.579 120.488 119.914 -0.010 0.000 2.295 75 V HA -0.267 3.853 4.120 0.000 0.000 0.246 75 V C 2.731 178.771 176.094 -0.090 0.000 1.049 75 V CA 2.128 64.400 62.300 -0.048 0.000 1.024 75 V CB -0.856 30.948 31.823 -0.031 0.000 0.648 75 V HN 0.481 nan 8.190 nan 0.000 0.447 76 R N 0.789 121.254 120.500 -0.060 0.000 2.105 76 R HA -0.108 4.232 4.340 0.000 0.000 0.239 76 R C 2.435 178.695 176.300 -0.067 0.000 1.135 76 R CA 1.517 57.578 56.100 -0.065 0.000 0.967 76 R CB -1.667 28.611 30.300 -0.038 0.000 0.861 76 R HN 0.569 nan 8.270 nan 0.000 0.442 77 G N 1.290 110.060 108.800 -0.050 0.000 2.440 77 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 77 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 77 G C 1.655 176.525 174.900 -0.050 0.000 1.154 77 G CA 0.640 45.715 45.100 -0.042 0.000 0.767 77 G HN 0.254 nan 8.290 nan 0.000 0.552 78 I N 0.403 120.934 120.570 -0.065 0.000 2.226 78 I HA -0.136 4.034 4.170 0.000 0.000 0.245 78 I C 2.666 178.701 176.117 -0.136 0.000 1.100 78 I CA 0.763 62.016 61.300 -0.079 0.000 1.374 78 I CB -0.160 37.793 38.000 -0.078 0.000 1.057 78 I HN 0.124 nan 8.210 nan 0.000 0.413 79 L N 0.469 121.569 121.223 -0.205 0.000 2.141 79 L HA -0.151 4.189 4.340 0.000 0.000 0.209 79 L C 2.546 179.350 176.870 -0.111 0.000 1.094 79 L CA 1.196 55.902 54.840 -0.223 0.000 0.763 79 L CB -0.553 41.361 42.059 -0.243 0.000 0.908 79 L HN 0.353 nan 8.230 nan 0.000 0.437 80 R N -0.765 119.688 120.500 -0.078 0.000 2.300 80 R HA 0.052 4.393 4.340 0.000 0.000 0.199 80 R C 0.842 177.123 176.300 -0.030 0.000 0.920 80 R CA 0.026 56.099 56.100 -0.046 0.000 1.046 80 R CB -0.237 30.040 30.300 -0.038 0.000 0.984 80 R HN 0.151 nan 8.270 nan 0.000 0.493 81 N N 0.901 119.583 118.700 -0.029 0.000 2.434 81 N HA 0.131 4.871 4.740 0.000 0.000 0.272 81 N C 0.390 175.899 175.510 -0.002 0.000 1.040 81 N CA 0.230 53.273 53.050 -0.012 0.000 0.956 81 N CB 1.791 40.275 38.487 -0.006 0.000 1.108 81 N HN 0.240 nan 8.380 nan 0.000 0.481 82 A N 4.736 127.558 122.820 0.003 0.000 2.019 82 A HA -0.109 4.212 4.320 0.000 0.000 0.219 82 A C 1.924 179.517 177.584 0.016 0.000 1.164 82 A CA 1.207 53.249 52.037 0.008 0.000 0.644 82 A CB -0.040 18.964 19.000 0.006 0.000 0.805 82 A HN 0.671 nan 8.150 nan 0.000 0.449 83 K N -0.658 119.753 120.400 0.019 0.000 2.186 83 K HA 0.170 4.491 4.320 0.000 0.000 0.202 83 K C 1.713 178.334 176.600 0.036 0.000 1.052 83 K CA 0.704 57.007 56.287 0.026 0.000 0.965 83 K CB -0.167 32.351 32.500 0.031 0.000 0.746 83 K HN 0.546 nan 8.250 nan 0.000 0.457 84 L N 0.297 121.540 121.223 0.034 0.000 2.253 84 L HA 0.019 4.359 4.340 0.000 0.000 0.205 84 L C 2.355 179.271 176.870 0.077 0.000 1.078 84 L CA 0.357 55.227 54.840 0.050 0.000 0.805 84 L CB -0.306 41.773 42.059 0.033 0.000 0.963 84 L HN -0.056 nan 8.230 nan 0.000 0.459 85 K N 1.340 121.769 120.400 0.048 0.000 2.032 85 K HA -0.138 4.182 4.320 0.000 0.000 0.209 85 K C -0.657 176.025 176.600 0.137 0.000 1.048 85 K CA 1.827 58.156 56.287 0.069 0.000 0.927 85 K CB -1.366 31.144 32.500 0.016 0.000 0.712 85 K HN 0.074 nan 8.250 nan 0.000 0.441 86 P HA -0.115 nan 4.420 nan 0.000 0.218 86 P C 1.233 178.590 177.300 0.095 0.000 1.148 86 P CA 0.924 64.073 63.100 0.082 0.000 0.822 86 P CB 0.074 31.801 31.700 0.046 0.000 0.784 87 V N -1.173 118.804 119.914 0.104 0.000 2.270 87 V HA -0.270 3.850 4.120 0.000 0.000 0.245 87 V C 2.288 178.478 176.094 0.160 0.000 1.043 87 V CA 1.709 64.074 62.300 0.109 0.000 1.014 87 V CB -1.523 30.352 31.823 0.087 0.000 0.645 87 V HN 0.038 nan 8.190 nan 0.000 0.447 88 Y N 1.789 122.127 120.300 0.062 0.000 2.096 88 Y HA -0.357 4.193 4.550 0.000 0.000 0.278 88 Y C 2.336 178.274 175.900 0.064 0.000 1.192 88 Y CA 2.314 60.452 58.100 0.063 0.000 1.143 88 Y CB -0.397 38.089 38.460 0.043 0.000 0.963 88 Y HN 0.330 nan 8.280 nan 0.000 0.505 89 D N -0.635 119.846 120.400 0.135 0.000 2.221 89 D HA -0.156 4.484 4.640 0.000 0.000 0.204 89 D C 2.243 178.541 176.300 -0.002 0.000 0.982 89 D CA 1.630 55.656 54.000 0.043 0.000 0.857 89 D CB -0.403 40.458 40.800 0.102 0.000 0.934 89 D HN 0.534 nan 8.370 nan 0.000 0.475 90 S N -0.788 114.937 115.700 0.041 0.000 2.575 90 S HA 0.112 4.582 4.470 0.000 0.000 0.215 90 S C 0.803 175.500 174.600 0.161 0.000 0.966 90 S CA -0.321 57.933 58.200 0.089 0.000 0.911 90 S CB 0.029 63.284 63.200 0.090 0.000 0.780 90 S HN 0.067 nan 8.310 nan 0.000 0.514 91 L N 3.295 124.549 121.223 0.052 0.000 2.282 91 L HA 0.473 4.814 4.340 0.000 0.000 0.288 91 L C 0.002 176.814 176.870 -0.097 0.000 1.033 91 L CA -0.989 53.867 54.840 0.027 0.000 0.807 91 L CB 1.012 43.087 42.059 0.028 0.000 1.209 91 L HN 0.228 nan 8.230 nan 0.000 0.423 92 D N 2.283 122.621 120.400 -0.104 0.000 2.380 92 D HA 0.136 4.776 4.640 0.000 0.000 0.254 92 D C 1.091 177.300 176.300 -0.150 0.000 1.288 92 D CA -0.102 53.825 54.000 -0.121 0.000 1.008 92 D CB 0.789 41.517 40.800 -0.120 0.000 1.099 92 D HN 0.492 nan 8.370 nan 0.000 0.537 93 A N -0.581 122.169 122.820 -0.118 0.000 2.070 93 A HA -0.037 4.283 4.320 0.000 0.000 0.220 93 A C 2.058 179.573 177.584 -0.116 0.000 1.159 93 A CA 1.326 53.313 52.037 -0.083 0.000 0.656 93 A CB -0.683 18.302 19.000 -0.025 0.000 0.800 93 A HN 0.361 nan 8.150 nan 0.000 0.453 94 V N -0.713 119.054 119.914 -0.245 0.000 2.436 94 V HA -0.099 4.022 4.120 0.000 0.000 0.240 94 V C 2.438 178.219 176.094 -0.521 0.000 1.040 94 V CA 1.457 63.455 62.300 -0.503 0.000 1.052 94 V CB -0.661 30.728 31.823 -0.724 0.000 0.707 94 V HN 0.480 nan 8.190 nan 0.000 0.469 95 R N -0.153 120.097 120.500 -0.417 0.000 2.127 95 R HA -0.132 4.208 4.340 0.000 0.000 0.238 95 R C 2.242 178.420 176.300 -0.204 0.000 1.134 95 R CA 1.311 57.203 56.100 -0.346 0.000 0.975 95 R CB -0.644 29.448 30.300 -0.346 0.000 0.865 95 R HN 0.405 nan 8.270 nan 0.000 0.447 96 V N 0.435 120.259 119.914 -0.151 0.000 2.594 96 V HA -0.276 3.844 4.120 0.000 0.000 0.253 96 V C 2.020 178.080 176.094 -0.056 0.000 1.069 96 V CA 1.694 63.961 62.300 -0.055 0.000 1.082 96 V CB -0.229 31.537 31.823 -0.095 0.000 0.680 96 V HN 0.496 nan 8.190 nan 0.000 0.469 97 C N 0.110 119.333 119.300 -0.130 0.000 2.422 97 C HA -0.019 4.441 4.460 0.000 0.000 0.279 97 C C 2.998 177.876 174.990 -0.186 0.000 1.305 97 C CA 0.774 59.735 59.018 -0.095 0.000 1.757 97 C CB -1.510 26.254 27.740 0.039 0.000 1.962 97 C HN 0.703 nan 8.230 nan 0.000 0.499 98 A N 0.219 122.795 122.820 -0.405 0.000 1.933 98 A HA -0.121 4.199 4.320 0.000 0.000 0.218 98 A C 2.036 179.365 177.584 -0.425 0.000 1.175 98 A CA 1.539 53.177 52.037 -0.664 0.000 0.628 98 A CB -0.571 17.470 19.000 -1.599 0.000 0.814 98 A HN 0.491 nan 8.150 nan 0.000 0.444 99 L N 0.070 121.213 121.223 -0.132 0.000 2.027 99 L HA -0.082 4.258 4.340 0.000 0.000 0.206 99 L C 2.226 179.129 176.870 0.055 0.000 1.074 99 L CA 1.730 56.668 54.840 0.162 0.000 0.745 99 L CB -0.435 41.787 42.059 0.272 0.000 0.898 99 L HN 0.435 nan 8.230 nan 0.000 0.433 100 I N -0.193 120.397 120.570 0.034 0.000 2.208 100 I HA -0.313 3.857 4.170 0.000 0.000 0.245 100 I C 2.385 178.529 176.117 0.045 0.000 1.097 100 I CA 1.427 62.749 61.300 0.035 0.000 1.363 100 I CB -0.686 37.317 38.000 0.005 0.000 1.051 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 N N 1.391 120.088 118.700 -0.004 0.000 2.069 101 N HA -0.194 4.547 4.740 0.000 0.000 0.191 101 N C 1.962 177.525 175.510 0.090 0.000 1.031 101 N CA 1.768 54.838 53.050 0.034 0.000 0.852 101 N CB -0.109 38.383 38.487 0.008 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.056 119.534 119.600 -0.017 0.000 2.080 102 M HA -0.145 4.335 4.480 0.000 0.000 0.260 102 M C 2.215 178.469 176.300 -0.077 0.000 1.068 102 M CA 1.186 56.388 55.300 -0.164 0.000 1.109 102 M CB -0.199 32.176 32.600 -0.375 0.000 1.342 102 M HN -0.047 nan 8.290 nan 0.000 0.405 103 V N -0.263 119.647 119.914 -0.007 0.000 2.427 103 V HA -0.262 3.858 4.120 0.000 0.000 0.248 103 V C 2.083 178.219 176.094 0.071 0.000 1.051 103 V CA 1.729 64.039 62.300 0.018 0.000 1.048 103 V CB -0.760 31.076 31.823 0.021 0.000 0.666 103 V HN 0.355 nan 8.190 nan 0.000 0.456 104 F N 0.664 120.608 119.950 -0.009 0.000 2.095 104 F HA -0.279 4.248 4.527 0.000 0.000 0.298 104 F C 2.614 178.443 175.800 0.048 0.000 1.104 104 F CA 2.488 60.505 58.000 0.028 0.000 1.232 104 F CB -0.176 38.855 39.000 0.052 0.000 0.987 104 F HN 0.121 nan 8.300 nan 0.000 0.475 105 Q N -0.577 119.403 119.800 0.301 0.000 2.049 105 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 105 Q C 1.936 177.998 176.000 0.103 0.000 0.971 105 Q CA 1.737 57.677 55.803 0.229 0.000 0.833 105 Q CB 0.002 28.902 28.738 0.269 0.000 0.896 105 Q HN 0.485 nan 8.270 nan 0.000 0.434 106 M N -1.268 118.360 119.600 0.047 0.000 2.379 106 M HA 0.247 4.727 4.480 0.000 0.000 0.265 106 M C 0.291 176.603 176.300 0.020 0.000 1.095 106 M CA 0.488 55.814 55.300 0.044 0.000 1.075 106 M CB 1.829 34.442 32.600 0.021 0.000 1.443 106 M HN 0.289 nan 8.290 nan 0.000 0.519 107 G N 1.194 109.988 108.800 -0.010 0.000 2.690 107 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 107 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 107 G C 0.034 174.930 174.900 -0.006 0.000 1.277 107 G CA -0.052 45.034 45.100 -0.023 0.000 0.799 107 G HN 0.419 nan 8.290 nan 0.000 0.613 108 E N -0.531 119.662 120.200 -0.012 0.000 2.049 108 E HA -0.185 4.165 4.350 0.000 0.000 0.198 108 E C 2.451 179.060 176.600 0.015 0.000 1.007 108 E CA 2.334 58.732 56.400 -0.002 0.000 0.809 108 E CB -0.276 29.417 29.700 -0.012 0.000 0.749 108 E HN 0.611 nan 8.360 nan 0.000 0.450 109 T N -0.148 114.413 114.554 0.012 0.000 2.746 109 T HA -0.099 4.251 4.350 0.000 0.000 0.267 109 T C 1.665 176.392 174.700 0.046 0.000 1.039 109 T CA 1.166 63.279 62.100 0.021 0.000 1.142 109 T CB -0.585 68.288 68.868 0.008 0.000 0.866 109 T HN 0.439 nan 8.240 nan 0.000 0.444 110 G N 0.977 109.811 108.800 0.057 0.000 2.421 110 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 110 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 110 G C 1.683 176.709 174.900 0.209 0.000 1.171 110 G CA 0.887 46.049 45.100 0.103 0.000 0.775 110 G HN 0.444 nan 8.290 nan 0.000 0.543 111 V N 1.521 121.527 119.914 0.154 0.000 2.427 111 V HA -0.043 4.077 4.120 0.000 0.000 0.248 111 V C 3.256 179.487 176.094 0.228 0.000 1.051 111 V CA 1.680 64.076 62.300 0.160 0.000 1.048 111 V CB -0.716 31.075 31.823 -0.054 0.000 0.666 111 V HN 0.451 nan 8.190 nan 0.000 0.456 112 A N 0.622 123.518 122.820 0.127 0.000 2.178 112 A HA -0.051 4.269 4.320 0.000 0.000 0.218 112 A C 2.236 179.885 177.584 0.108 0.000 1.157 112 A CA 1.559 53.654 52.037 0.097 0.000 0.689 112 A CB -0.806 18.224 19.000 0.051 0.000 0.787 112 A HN 0.553 nan 8.150 nan 0.000 0.465 113 G N -1.790 107.086 108.800 0.127 0.000 2.712 113 G HA2 0.098 4.058 3.960 0.000 0.000 0.212 113 G HA3 0.098 4.058 3.960 0.000 0.000 0.212 113 G C 0.528 175.426 174.900 -0.005 0.000 1.142 113 G CA -0.091 45.027 45.100 0.030 0.000 0.789 113 G HN 0.448 nan 8.290 nan 0.000 0.535 114 F N 2.311 122.255 119.950 -0.011 0.000 2.727 114 F HA 0.152 4.679 4.527 0.000 0.000 0.349 114 F C 2.071 177.863 175.800 -0.013 0.000 1.172 114 F CA -0.178 57.818 58.000 -0.007 0.000 1.355 114 F CB -0.327 38.659 39.000 -0.022 0.000 1.546 114 F HN -0.059 nan 8.300 nan 0.000 0.596 115 T N -0.432 114.180 114.554 0.097 0.000 2.653 115 T HA -0.257 4.094 4.350 0.000 0.000 0.268 115 T C 1.998 176.727 174.700 0.049 0.000 1.035 115 T CA 1.770 63.905 62.100 0.057 0.000 1.154 115 T CB -0.094 68.787 68.868 0.021 0.000 0.862 115 T HN 0.364 nan 8.240 nan 0.000 0.441 116 N N 0.603 119.332 118.700 0.048 0.000 2.173 116 N HA 0.036 4.776 4.740 0.000 0.000 0.184 116 N C 2.269 177.798 175.510 0.032 0.000 1.025 116 N CA 0.927 53.995 53.050 0.030 0.000 0.852 116 N CB -0.557 37.944 38.487 0.023 0.000 0.998 116 N HN 0.247 nan 8.380 nan 0.000 0.427 117 S N 1.351 117.098 115.700 0.077 0.000 2.382 117 S HA 0.010 4.480 4.470 0.000 0.000 0.228 117 S C 2.118 176.703 174.600 -0.024 0.000 1.027 117 S CA 0.639 58.867 58.200 0.048 0.000 0.991 117 S CB -0.259 63.022 63.200 0.134 0.000 0.823 117 S HN 0.236 nan 8.310 nan 0.000 0.469 118 L N 1.012 122.241 121.223 0.010 0.000 2.017 118 L HA -0.120 4.221 4.340 0.000 0.000 0.208 118 L C 2.782 179.632 176.870 -0.033 0.000 1.073 118 L CA 1.377 56.203 54.840 -0.022 0.000 0.745 118 L CB -0.472 41.602 42.059 0.024 0.000 0.894 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.332 120.820 120.500 -0.020 0.000 2.083 119 R HA -0.204 4.136 4.340 0.000 0.000 0.237 119 R C 2.336 178.591 176.300 -0.075 0.000 1.137 119 R CA 1.712 57.789 56.100 -0.037 0.000 0.951 119 R CB -0.200 30.084 30.300 -0.026 0.000 0.851 119 R HN 0.273 nan 8.270 nan 0.000 0.434 120 M N 0.537 120.089 119.600 -0.079 0.000 2.080 120 M HA -0.222 4.258 4.480 0.000 0.000 0.260 120 M C 2.330 178.516 176.300 -0.190 0.000 1.068 120 M CA 1.770 56.997 55.300 -0.122 0.000 1.109 120 M CB -0.355 32.194 32.600 -0.086 0.000 1.342 120 M HN 0.190 nan 8.290 nan 0.000 0.405 121 L N -0.392 120.743 121.223 -0.146 0.000 2.042 121 L HA -0.238 4.102 4.340 0.000 0.000 0.210 121 L C 2.844 179.641 176.870 -0.122 0.000 1.076 121 L CA 1.239 56.014 54.840 -0.108 0.000 0.749 121 L CB -0.854 41.138 42.059 -0.111 0.000 0.893 121 L HN 0.428 nan 8.230 nan 0.000 0.432 122 Q N 0.514 120.262 119.800 -0.086 0.000 2.181 122 Q HA -0.236 4.104 4.340 0.000 0.000 0.205 122 Q C 1.789 177.710 176.000 -0.133 0.000 0.980 122 Q CA 1.652 57.419 55.803 -0.061 0.000 0.862 122 Q CB 0.015 28.734 28.738 -0.031 0.000 0.905 122 Q HN 0.610 nan 8.270 nan 0.000 0.429 123 Q N -0.205 119.475 119.800 -0.201 0.000 2.320 123 Q HA 0.062 4.403 4.340 0.000 0.000 0.201 123 Q C -0.316 175.437 176.000 -0.412 0.000 0.910 123 Q CA -0.044 55.620 55.803 -0.232 0.000 0.946 123 Q CB 0.416 29.049 28.738 -0.175 0.000 1.062 123 Q HN 0.242 nan 8.270 nan 0.000 0.503 124 K N 0.080 120.053 120.400 -0.711 0.000 3.230 124 K HA -0.201 4.119 4.320 0.000 0.000 0.285 124 K C -0.540 175.169 176.600 -1.486 0.000 1.196 124 K CA 0.536 55.910 56.287 -1.521 0.000 0.838 124 K CB -1.236 30.756 32.500 -0.847 0.000 1.262 124 K HN 0.243 nan 8.250 nan 0.000 0.492 125 R N 0.413 120.410 120.500 -0.840 0.000 4.138 125 R HA 0.060 4.400 4.340 0.000 0.000 0.206 125 R C 0.702 176.849 176.300 -0.256 0.000 1.667 125 R CA -0.171 55.658 56.100 -0.450 0.000 1.481 125 R CB -0.348 29.803 30.300 -0.247 0.000 1.388 125 R HN 0.302 nan 8.270 nan 0.000 0.776 126 W N 0.526 121.814 121.300 -0.019 0.000 2.335 126 W HA -0.195 4.465 4.660 0.000 0.000 0.311 126 W C 1.524 178.047 176.519 0.006 0.000 1.213 126 W CA 0.314 57.656 57.345 -0.006 0.000 1.274 126 W CB -0.022 29.449 29.460 0.018 0.000 1.148 126 W HN 0.361 nan 8.180 nan 0.000 0.498 127 D N 0.299 120.827 120.400 0.213 0.000 2.117 127 D HA -0.148 4.493 4.640 0.000 0.000 0.198 127 D C 1.815 178.160 176.300 0.076 0.000 0.982 127 D CA 1.356 55.434 54.000 0.130 0.000 0.828 127 D CB -0.352 40.503 40.800 0.092 0.000 0.967 127 D HN 0.368 nan 8.370 nan 0.000 0.464 128 E N 0.855 121.075 120.200 0.033 0.000 2.085 128 E HA -0.155 4.195 4.350 0.000 0.000 0.194 128 E C 2.141 178.756 176.600 0.025 0.000 0.994 128 E CA 0.926 57.332 56.400 0.010 0.000 0.801 128 E CB -0.023 29.661 29.700 -0.027 0.000 0.743 128 E HN 0.155 nan 8.360 nan 0.000 0.453 129 A N 1.497 124.335 122.820 0.030 0.000 1.902 129 A HA -0.121 4.199 4.320 0.000 0.000 0.217 129 A C 2.393 180.023 177.584 0.076 0.000 1.181 129 A CA 1.728 53.779 52.037 0.024 0.000 0.623 129 A CB -0.609 18.381 19.000 -0.015 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.576 122.317 122.820 0.121 0.000 1.902 130 A HA -0.002 4.318 4.320 0.000 0.000 0.217 130 A C 2.232 179.874 177.584 0.096 0.000 1.181 130 A CA 1.797 53.925 52.037 0.152 0.000 0.623 130 A CB -0.954 18.143 19.000 0.162 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.443 131 V N 0.672 120.622 119.914 0.059 0.000 2.343 131 V HA -0.249 3.872 4.120 0.000 0.000 0.247 131 V C 2.417 178.520 176.094 0.016 0.000 1.051 131 V CA 2.361 64.671 62.300 0.018 0.000 1.036 131 V CB -1.024 30.807 31.823 0.012 0.000 0.654 131 V HN 0.696 nan 8.190 nan 0.000 0.451 132 N N -0.146 118.583 118.700 0.048 0.000 2.216 132 N HA -0.052 4.688 4.740 0.000 0.000 0.183 132 N C 1.644 177.232 175.510 0.130 0.000 1.017 132 N CA 1.108 54.199 53.050 0.067 0.000 0.861 132 N CB -0.202 38.325 38.487 0.067 0.000 0.986 132 N HN 0.417 nan 8.380 nan 0.000 0.428 133 L N -0.346 120.987 121.223 0.183 0.000 2.141 133 L HA -0.005 4.335 4.340 0.000 0.000 0.209 133 L C 2.108 179.128 176.870 0.250 0.000 1.094 133 L CA 0.977 56.023 54.840 0.344 0.000 0.763 133 L CB -0.423 41.900 42.059 0.440 0.000 0.908 133 L HN 0.181 nan 8.230 nan 0.000 0.437 134 A N -0.224 122.596 122.820 0.001 0.000 2.172 134 A HA -0.150 4.170 4.320 0.000 0.000 0.216 134 A C 2.041 179.370 177.584 -0.426 0.000 1.154 134 A CA 1.153 52.914 52.037 -0.460 0.000 0.701 134 A CB -0.249 18.461 19.000 -0.484 0.000 0.789 134 A HN 0.327 nan 8.150 nan 0.000 0.465 135 K N 0.710 121.047 120.400 -0.105 0.000 2.404 135 K HA 0.071 4.391 4.320 0.000 0.000 0.194 135 K C 0.605 177.243 176.600 0.064 0.000 1.023 135 K CA 0.394 56.658 56.287 -0.038 0.000 1.094 135 K CB 0.249 32.743 32.500 -0.010 0.000 0.841 135 K HN 0.568 nan 8.250 nan 0.000 0.523 136 S N 0.010 115.816 115.700 0.176 0.000 2.632 136 S HA 0.167 4.637 4.470 0.000 0.000 0.267 136 S C 1.081 175.838 174.600 0.261 0.000 1.276 136 S CA -0.778 57.589 58.200 0.278 0.000 0.998 136 S CB 1.939 65.493 63.200 0.590 0.000 0.953 136 S HN 0.167 nan 8.310 nan 0.000 0.547 137 R N -0.228 120.406 120.500 0.222 0.000 2.081 137 R HA -0.120 4.220 4.340 0.000 0.000 0.235 137 R C 2.089 178.563 176.300 0.290 0.000 1.131 137 R CA 1.701 57.920 56.100 0.198 0.000 0.960 137 R CB -0.615 29.764 30.300 0.132 0.000 0.856 137 R HN 0.894 nan 8.270 nan 0.000 0.436 138 W N 0.784 122.219 121.300 0.225 0.000 2.290 138 W HA -0.345 4.316 4.660 0.000 0.000 0.323 138 W C 1.874 178.525 176.519 0.220 0.000 1.260 138 W CA 2.162 59.662 57.345 0.259 0.000 1.266 138 W CB -1.088 28.622 29.460 0.417 0.000 1.149 138 W HN 0.223 nan 8.180 nan 0.000 0.482 139 Y N 1.252 121.486 120.300 -0.110 0.000 2.163 139 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 139 Y C 2.639 178.434 175.900 -0.175 0.000 1.136 139 Y CA 2.571 60.455 58.100 -0.360 0.000 1.147 139 Y CB -1.086 37.252 38.460 -0.203 0.000 0.987 139 Y HN 0.121 nan 8.280 nan 0.000 0.509 140 N N -0.379 118.443 118.700 0.203 0.000 2.069 140 N HA -0.234 4.506 4.740 0.000 0.000 0.191 140 N C 1.754 177.266 175.510 0.004 0.000 1.031 140 N CA 1.992 55.116 53.050 0.124 0.000 0.852 140 N CB -0.157 38.404 38.487 0.123 0.000 1.018 140 N HN 0.358 nan 8.380 nan 0.000 0.423 141 Q N -1.076 118.731 119.800 0.013 0.000 2.079 141 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 141 Q C 0.427 176.387 176.000 -0.066 0.000 0.974 141 Q CA 1.606 57.408 55.803 -0.002 0.000 0.840 141 Q CB -0.344 28.431 28.738 0.062 0.000 0.898 141 Q HN 0.602 nan 8.270 nan 0.000 0.430 142 T N -2.126 112.334 114.554 -0.157 0.000 3.410 142 T HA 0.294 4.644 4.350 0.000 0.000 0.328 142 T C -2.327 172.099 174.700 -0.457 0.000 1.567 142 T CA -1.552 60.419 62.100 -0.214 0.000 1.626 142 T CB 1.486 70.301 68.868 -0.090 0.000 0.939 142 T HN -0.087 nan 8.240 nan 0.000 0.656 143 P HA -0.069 nan 4.420 nan 0.000 0.217 143 P C 1.318 178.226 177.300 -0.653 0.000 1.151 143 P CA 0.824 63.372 63.100 -0.920 0.000 0.828 143 P CB 0.218 31.503 31.700 -0.692 0.000 0.788 144 N N 0.228 118.707 118.700 -0.369 0.000 2.043 144 N HA -0.183 4.558 4.740 0.000 0.000 0.193 144 N C 2.152 177.520 175.510 -0.236 0.000 1.037 144 N CA 1.138 54.039 53.050 -0.249 0.000 0.851 144 N CB -0.363 38.027 38.487 -0.162 0.000 1.027 144 N HN 0.171 nan 8.380 nan 0.000 0.422 145 R N 1.055 121.431 120.500 -0.207 0.000 2.073 145 R HA -0.001 4.339 4.340 0.000 0.000 0.229 145 R C 2.265 178.478 176.300 -0.145 0.000 1.120 145 R CA 1.197 57.234 56.100 -0.104 0.000 0.967 145 R CB -0.171 30.137 30.300 0.013 0.000 0.862 145 R HN 0.137 nan 8.270 nan 0.000 0.436 146 A N 1.477 124.037 122.820 -0.433 0.000 1.902 146 A HA -0.219 4.101 4.320 0.000 0.000 0.217 146 A C 2.088 179.501 177.584 -0.285 0.000 1.181 146 A CA 1.720 53.312 52.037 -0.741 0.000 0.623 146 A CB -0.514 17.591 19.000 -1.492 0.000 0.818 146 A HN 0.407 nan 8.150 nan 0.000 0.443 147 K N -0.467 119.775 120.400 -0.262 0.000 2.063 147 K HA -0.186 4.134 4.320 0.000 0.000 0.208 147 K C 2.310 178.903 176.600 -0.011 0.000 1.048 147 K CA 1.606 57.880 56.287 -0.022 0.000 0.928 147 K CB -0.188 32.276 32.500 -0.060 0.000 0.713 147 K HN 0.448 nan 8.250 nan 0.000 0.442 148 R N -0.023 120.424 120.500 -0.089 0.000 2.081 148 R HA -0.091 4.249 4.340 0.000 0.000 0.235 148 R C 2.306 178.657 176.300 0.084 0.000 1.131 148 R CA 1.472 57.491 56.100 -0.136 0.000 0.960 148 R CB -0.290 29.747 30.300 -0.437 0.000 0.856 148 R HN 0.080 nan 8.270 nan 0.000 0.436 149 V N 1.362 121.378 119.914 0.171 0.000 2.358 149 V HA -0.229 3.891 4.120 0.000 0.000 0.246 149 V C 2.260 178.445 176.094 0.153 0.000 1.047 149 V CA 1.642 64.064 62.300 0.202 0.000 1.035 149 V CB -0.362 31.696 31.823 0.393 0.000 0.658 149 V HN 0.279 nan 8.190 nan 0.000 0.452 150 I N -0.031 120.713 120.570 0.289 0.000 2.226 150 I HA -0.247 3.923 4.170 0.000 0.000 0.245 150 I C 2.534 178.789 176.117 0.230 0.000 1.100 150 I CA 1.838 63.355 61.300 0.361 0.000 1.374 150 I CB -0.569 37.621 38.000 0.317 0.000 1.057 150 I HN 0.311 nan 8.210 nan 0.000 0.413 151 T N -0.007 114.625 114.554 0.130 0.000 2.788 151 T HA -0.156 4.194 4.350 0.000 0.000 0.268 151 T C 1.881 176.594 174.700 0.022 0.000 1.044 151 T CA 1.964 64.109 62.100 0.074 0.000 1.139 151 T CB -0.306 68.588 68.868 0.043 0.000 0.867 151 T HN 0.393 nan 8.240 nan 0.000 0.454 152 T N 1.574 116.120 114.554 -0.012 0.000 2.708 152 T HA -0.028 4.322 4.350 0.000 0.000 0.266 152 T C 1.621 176.183 174.700 -0.230 0.000 1.037 152 T CA 1.109 63.099 62.100 -0.183 0.000 1.146 152 T CB -0.626 68.096 68.868 -0.244 0.000 0.865 152 T HN 0.382 nan 8.240 nan 0.000 0.435 153 F N 1.052 120.939 119.950 -0.105 0.000 2.095 153 F HA -0.103 4.424 4.527 0.000 0.000 0.298 153 F C 2.889 178.573 175.800 -0.194 0.000 1.104 153 F CA 1.064 58.979 58.000 -0.142 0.000 1.232 153 F CB -0.115 38.907 39.000 0.036 0.000 0.987 153 F HN -0.022 nan 8.300 nan 0.000 0.475 154 R N 0.208 120.796 120.500 0.147 0.000 2.075 154 R HA -0.150 4.191 4.340 0.000 0.000 0.232 154 R C 2.126 178.403 176.300 -0.038 0.000 1.126 154 R CA 2.044 58.213 56.100 0.114 0.000 0.963 154 R CB -0.396 29.982 30.300 0.130 0.000 0.858 154 R HN 0.365 nan 8.270 nan 0.000 0.435 155 T N -4.444 110.049 114.554 -0.101 0.000 3.023 155 T HA 0.197 4.547 4.350 0.000 0.000 0.249 155 T C 1.295 175.853 174.700 -0.238 0.000 1.050 155 T CA 0.514 62.538 62.100 -0.126 0.000 1.088 155 T CB 0.586 69.412 68.868 -0.070 0.000 0.946 155 T HN 0.391 nan 8.240 nan 0.000 0.480 156 G N 1.956 110.550 108.800 -0.344 0.000 2.179 156 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 156 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 156 G C 0.228 174.899 174.900 -0.382 0.000 1.010 156 G CA 0.810 45.659 45.100 -0.418 0.000 0.736 156 G HN 1.242 nan 8.290 nan 0.000 0.513 157 T N -4.436 109.921 114.554 -0.329 0.000 2.926 157 T HA 0.585 4.935 4.350 0.000 0.000 0.289 157 T C 0.424 174.944 174.700 -0.300 0.000 1.054 157 T CA -0.590 61.345 62.100 -0.275 0.000 1.015 157 T CB 1.405 70.222 68.868 -0.086 0.000 1.167 157 T HN 0.304 nan 8.240 nan 0.000 0.526 158 W N 0.340 121.645 121.300 0.008 0.000 3.391 158 W HA 0.256 4.916 4.660 0.000 0.000 0.372 158 W C 0.780 177.364 176.519 0.109 0.000 1.171 158 W CA -0.616 56.766 57.345 0.062 0.000 1.862 158 W CB 0.090 29.564 29.460 0.023 0.000 1.048 158 W HN 0.737 nan 8.180 nan 0.000 0.726 159 D N 0.699 121.228 120.400 0.216 0.000 2.178 159 D HA -0.177 4.463 4.640 0.000 0.000 0.201 159 D C 2.234 178.606 176.300 0.121 0.000 0.980 159 D CA 1.481 55.567 54.000 0.142 0.000 0.842 159 D CB -0.407 40.435 40.800 0.070 0.000 0.948 159 D HN 0.177 nan 8.370 nan 0.000 0.472 160 A N -0.670 122.221 122.820 0.119 0.000 2.168 160 A HA -0.118 4.202 4.320 0.000 0.000 0.215 160 A C 1.162 178.637 177.584 -0.181 0.000 1.152 160 A CA 0.721 52.732 52.037 -0.044 0.000 0.716 160 A CB -0.512 18.419 19.000 -0.115 0.000 0.794 160 A HN 0.286 nan 8.150 nan 0.000 0.465 161 Y N -0.561 119.808 120.300 0.115 0.000 2.467 161 Y HA 0.280 4.830 4.550 0.000 0.000 0.250 161 Y C 0.860 176.783 175.900 0.038 0.000 1.155 161 Y CA -0.014 58.134 58.100 0.080 0.000 1.249 161 Y CB 0.423 38.951 38.460 0.113 0.000 1.146 161 Y HN 0.105 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.490 120.400 0.150 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.565 32.500 0.108 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543