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 3i9b_1_R DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.280 177.300 -0.033 0.000 1.155 2 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 2 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 3 I N 0.140 120.695 120.570 -0.026 0.000 3.516 3 I HA 0.712 4.882 4.170 0.000 0.000 0.302 3 I C -1.147 174.962 176.117 -0.013 0.000 1.143 3 I CA -0.496 60.793 61.300 -0.019 0.000 1.003 3 I CB 1.071 39.060 38.000 -0.019 0.000 1.347 3 I HN -0.023 nan 8.210 nan 0.000 0.486 4 T N -1.029 113.520 114.554 -0.009 0.000 2.792 4 T HA 0.456 4.806 4.350 0.000 0.000 0.280 4 T C 0.430 175.129 174.700 -0.003 0.000 0.990 4 T CA -0.756 61.341 62.100 -0.005 0.000 0.960 4 T CB 1.597 70.464 68.868 -0.001 0.000 0.939 4 T HN 0.658 nan 8.240 nan 0.000 0.439 5 K N 1.065 121.464 120.400 -0.002 0.000 2.520 5 K HA -0.138 4.182 4.320 0.000 0.000 0.197 5 K C 1.298 177.901 176.600 0.005 0.000 1.043 5 K CA 0.976 57.263 56.287 0.000 0.000 0.944 5 K CB 0.048 32.548 32.500 0.001 0.000 0.770 5 K HN 0.563 nan 8.250 nan 0.000 0.480 6 E N 0.941 121.145 120.200 0.006 0.000 2.024 6 E HA -0.099 4.251 4.350 0.000 0.000 0.190 6 E C 1.688 178.296 176.600 0.015 0.000 0.974 6 E CA 0.800 57.206 56.400 0.010 0.000 0.810 6 E CB 0.018 29.723 29.700 0.009 0.000 0.775 6 E HN 0.215 nan 8.360 nan 0.000 0.453 7 E N 0.626 120.833 120.200 0.012 0.000 2.219 7 E HA -0.286 4.064 4.350 0.000 0.000 0.198 7 E C 1.804 178.414 176.600 0.017 0.000 0.998 7 E CA 1.189 57.598 56.400 0.016 0.000 0.818 7 E CB 0.071 29.777 29.700 0.009 0.000 0.741 7 E HN 0.008 nan 8.360 nan 0.000 0.477 8 K N 0.017 120.423 120.400 0.010 0.000 1.973 8 K HA -0.188 4.132 4.320 0.000 0.000 0.212 8 K C 2.268 178.880 176.600 0.021 0.000 1.047 8 K CA 1.599 57.890 56.287 0.007 0.000 0.937 8 K CB 0.051 32.551 32.500 0.001 0.000 0.721 8 K HN 0.006 nan 8.250 nan 0.000 0.440 9 Q N 0.838 120.652 119.800 0.023 0.000 2.181 9 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 9 Q C 1.944 177.971 176.000 0.046 0.000 0.980 9 Q CA 1.365 57.187 55.803 0.032 0.000 0.862 9 Q CB -0.260 28.494 28.738 0.026 0.000 0.905 9 Q HN 0.182 nan 8.270 nan 0.000 0.429 10 K N 0.810 121.237 120.400 0.045 0.000 1.978 10 K HA -0.117 4.203 4.320 0.000 0.000 0.214 10 K C 2.030 178.690 176.600 0.101 0.000 1.049 10 K CA 1.461 57.783 56.287 0.058 0.000 0.939 10 K CB -0.743 31.787 32.500 0.050 0.000 0.721 10 K HN 0.011 nan 8.250 nan 0.000 0.441 11 V N 1.393 121.373 119.914 0.110 0.000 2.219 11 V HA -0.304 3.816 4.120 0.000 0.000 0.248 11 V C 2.384 178.621 176.094 0.238 0.000 1.053 11 V CA 2.362 64.774 62.300 0.187 0.000 1.009 11 V CB -0.490 31.350 31.823 0.029 0.000 0.636 11 V HN 0.365 nan 8.190 nan 0.000 0.445 12 I N -0.380 120.259 120.570 0.115 0.000 2.103 12 I HA -0.416 3.754 4.170 0.000 0.000 0.241 12 I C 2.493 178.678 176.117 0.114 0.000 1.036 12 I CA 2.339 63.697 61.300 0.098 0.000 1.300 12 I CB -0.505 37.526 38.000 0.051 0.000 1.010 12 I HN 0.385 nan 8.210 nan 0.000 0.406 13 Q N 0.026 119.878 119.800 0.088 0.000 2.491 13 Q HA -0.184 4.156 4.340 0.000 0.000 0.214 13 Q C 1.415 177.444 176.000 0.047 0.000 0.970 13 Q CA 0.628 56.469 55.803 0.062 0.000 0.960 13 Q CB 0.216 28.983 28.738 0.048 0.000 0.996 13 Q HN 0.396 nan 8.270 nan 0.000 0.524 14 E N -1.455 118.796 120.200 0.086 0.000 2.399 14 E HA 0.059 4.409 4.350 0.000 0.000 0.206 14 E C -0.276 176.192 176.600 -0.220 0.000 0.812 14 E CA 0.332 56.706 56.400 -0.044 0.000 1.138 14 E CB 0.354 30.061 29.700 0.011 0.000 1.140 14 E HN 0.254 nan 8.360 nan 0.000 0.536 15 F N 1.029 120.965 119.950 -0.023 0.000 2.925 15 F HA 0.559 5.086 4.527 0.000 0.000 0.302 15 F C 0.037 175.804 175.800 -0.055 0.000 1.189 15 F CA -0.332 57.649 58.000 -0.033 0.000 1.346 15 F CB 0.626 39.609 39.000 -0.028 0.000 0.954 15 F HN -0.033 nan 8.300 nan 0.000 0.506 16 A N 0.179 123.021 122.820 0.035 0.000 2.305 16 A HA 0.577 4.897 4.320 0.000 0.000 0.322 16 A C 1.279 178.802 177.584 -0.102 0.000 1.187 16 A CA -0.629 51.380 52.037 -0.048 0.000 0.825 16 A CB 1.020 20.004 19.000 -0.027 0.000 1.164 16 A HN 0.213 nan 8.150 nan 0.000 0.498 17 R N 0.744 121.112 120.500 -0.221 0.000 2.075 17 R HA -0.014 4.326 4.340 0.000 0.000 0.232 17 R C -0.150 176.115 176.300 -0.058 0.000 1.126 17 R CA 1.313 57.305 56.100 -0.180 0.000 0.963 17 R CB -0.657 29.483 30.300 -0.267 0.000 0.858 17 R HN 0.777 nan 8.270 nan 0.000 0.435 18 F N -1.121 118.841 119.950 0.020 0.000 2.599 18 F HA 0.597 5.124 4.527 0.000 0.000 0.311 18 F C -2.942 172.867 175.800 0.015 0.000 1.076 18 F CA -4.600 53.408 58.000 0.014 0.000 0.937 18 F CB 0.091 39.099 39.000 0.015 0.000 1.282 18 F HN -0.296 nan 8.300 nan 0.000 0.460 19 P HA 0.294 nan 4.420 nan 0.000 0.260 19 P C 0.730 178.204 177.300 0.291 0.000 1.185 19 P CA 1.976 65.210 63.100 0.222 0.000 0.763 19 P CB 0.460 32.230 31.700 0.117 0.000 0.776 20 G N 3.225 112.161 108.800 0.227 0.000 2.349 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.213 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.213 20 G C 0.266 175.314 174.900 0.247 0.000 1.044 20 G CA -0.061 45.168 45.100 0.215 0.000 0.633 20 G HN 0.650 nan 8.290 nan 0.000 0.506 21 D N 2.210 122.805 120.400 0.324 0.000 2.659 21 D HA 0.277 4.917 4.640 0.000 0.000 0.264 21 D C 1.738 178.033 176.300 -0.008 0.000 1.329 21 D CA 1.502 55.498 54.000 -0.007 0.000 0.963 21 D CB 0.270 40.679 40.800 -0.651 0.000 1.136 21 D HN 0.625 nan 8.370 nan 0.000 0.554 22 T N -0.170 114.405 114.554 0.035 0.000 2.969 22 T HA 0.245 4.595 4.350 0.000 0.000 0.250 22 T C 1.686 176.386 174.700 0.001 0.000 1.021 22 T CA 0.283 62.395 62.100 0.020 0.000 1.003 22 T CB 0.231 69.121 68.868 0.037 0.000 1.040 22 T HN 0.252 nan 8.240 nan 0.000 0.492 23 G N 1.990 110.792 108.800 0.003 0.000 2.547 23 G HA2 0.183 4.143 3.960 0.000 0.000 0.214 23 G HA3 0.183 4.143 3.960 0.000 0.000 0.214 23 G C 0.646 175.527 174.900 -0.032 0.000 1.254 23 G CA 0.732 45.828 45.100 -0.006 0.000 0.817 23 G HN 0.897 nan 8.290 nan 0.000 0.551 24 S N -1.718 113.947 115.700 -0.060 0.000 3.559 24 S HA -0.217 4.253 4.470 0.000 0.000 0.826 24 S C 1.360 175.946 174.600 -0.025 0.000 1.761 24 S CA 1.487 59.646 58.200 -0.069 0.000 1.502 24 S CB -0.760 62.375 63.200 -0.109 0.000 0.307 24 S HN 0.493 nan 8.310 nan 0.000 0.689 25 T N 3.064 117.624 114.554 0.009 0.000 2.818 25 T HA 0.019 4.369 4.350 0.000 0.000 0.246 25 T C 1.772 176.501 174.700 0.049 0.000 1.036 25 T CA 1.072 63.202 62.100 0.050 0.000 1.160 25 T CB -0.464 68.495 68.868 0.152 0.000 0.869 25 T HN 0.788 nan 8.240 nan 0.000 0.419 26 E N 1.574 121.811 120.200 0.063 0.000 2.086 26 E HA -0.159 4.191 4.350 0.000 0.000 0.205 26 E C 2.317 178.946 176.600 0.049 0.000 1.027 26 E CA 1.194 57.641 56.400 0.079 0.000 0.830 26 E CB -1.205 28.558 29.700 0.106 0.000 0.751 26 E HN 0.282 nan 8.360 nan 0.000 0.456 27 V N 2.143 122.079 119.914 0.036 0.000 2.219 27 V HA -0.332 3.788 4.120 0.000 0.000 0.248 27 V C 2.704 178.777 176.094 -0.035 0.000 1.053 27 V CA 2.446 64.753 62.300 0.011 0.000 1.009 27 V CB -0.836 30.989 31.823 0.003 0.000 0.636 27 V HN 0.284 nan 8.190 nan 0.000 0.445 28 Q N -0.743 119.042 119.800 -0.026 0.000 2.182 28 Q HA -0.265 4.075 4.340 0.000 0.000 0.213 28 Q C 2.236 178.209 176.000 -0.045 0.000 1.000 28 Q CA 2.362 58.146 55.803 -0.033 0.000 0.889 28 Q CB -0.526 28.197 28.738 -0.026 0.000 0.932 28 Q HN 0.592 nan 8.270 nan 0.000 0.415 29 V N 0.718 120.608 119.914 -0.040 0.000 2.261 29 V HA -0.306 3.814 4.120 0.000 0.000 0.246 29 V C 2.325 178.344 176.094 -0.124 0.000 1.047 29 V CA 1.804 64.073 62.300 -0.052 0.000 1.015 29 V CB -1.189 30.625 31.823 -0.014 0.000 0.642 29 V HN 0.462 nan 8.190 nan 0.000 0.446 30 A N 0.252 122.940 122.820 -0.220 0.000 1.869 30 A HA -0.258 4.062 4.320 0.000 0.000 0.218 30 A C 2.043 179.476 177.584 -0.251 0.000 1.203 30 A CA 2.373 54.167 52.037 -0.404 0.000 0.638 30 A CB -0.849 17.708 19.000 -0.739 0.000 0.831 30 A HN 0.453 nan 8.150 nan 0.000 0.450 31 L N -0.679 120.441 121.223 -0.172 0.000 2.349 31 L HA -0.142 4.198 4.340 0.000 0.000 0.220 31 L C 2.269 179.090 176.870 -0.083 0.000 1.130 31 L CA 1.167 55.942 54.840 -0.107 0.000 0.791 31 L CB -0.688 41.329 42.059 -0.070 0.000 0.918 31 L HN 0.374 nan 8.230 nan 0.000 0.444 32 L N -2.024 119.149 121.223 -0.083 0.000 2.145 32 L HA -0.065 4.275 4.340 0.000 0.000 0.201 32 L C 2.370 179.203 176.870 -0.062 0.000 1.075 32 L CA 0.951 55.757 54.840 -0.057 0.000 0.773 32 L CB -0.700 41.334 42.059 -0.042 0.000 0.936 32 L HN 0.183 nan 8.230 nan 0.000 0.451 33 T N 0.402 114.904 114.554 -0.085 0.000 2.708 33 T HA -0.220 4.130 4.350 0.000 0.000 0.266 33 T C 1.847 176.500 174.700 -0.078 0.000 1.037 33 T CA 1.334 63.387 62.100 -0.079 0.000 1.146 33 T CB -0.371 68.434 68.868 -0.104 0.000 0.865 33 T HN 0.091 nan 8.240 nan 0.000 0.435 34 L N 0.993 122.155 121.223 -0.103 0.000 2.042 34 L HA -0.027 4.313 4.340 0.000 0.000 0.210 34 L C 2.636 179.473 176.870 -0.054 0.000 1.076 34 L CA 1.711 56.503 54.840 -0.081 0.000 0.749 34 L CB -0.328 41.675 42.059 -0.093 0.000 0.893 34 L HN 0.060 nan 8.230 nan 0.000 0.432 35 R N -0.730 119.738 120.500 -0.053 0.000 2.189 35 R HA -0.071 4.269 4.340 0.000 0.000 0.218 35 R C 2.108 178.390 176.300 -0.030 0.000 1.074 35 R CA 1.134 57.211 56.100 -0.039 0.000 0.991 35 R CB -0.144 30.134 30.300 -0.037 0.000 0.883 35 R HN 0.449 nan 8.270 nan 0.000 0.457 36 I N 0.419 120.970 120.570 -0.033 0.000 2.201 36 I HA -0.233 3.937 4.170 0.000 0.000 0.233 36 I C 1.650 177.753 176.117 -0.023 0.000 1.067 36 I CA 1.287 62.572 61.300 -0.026 0.000 1.354 36 I CB -0.521 37.463 38.000 -0.027 0.000 1.108 36 I HN 0.263 nan 8.210 nan 0.000 0.411 37 N N 0.411 119.095 118.700 -0.026 0.000 2.144 37 N HA -0.261 4.479 4.740 0.000 0.000 0.195 37 N C 1.890 177.393 175.510 -0.010 0.000 1.006 37 N CA 1.289 54.327 53.050 -0.020 0.000 0.880 37 N CB -0.110 38.363 38.487 -0.023 0.000 1.018 37 N HN 0.310 nan 8.380 nan 0.000 0.443 38 R N 0.813 121.307 120.500 -0.011 0.000 2.078 38 R HA -0.041 4.299 4.340 0.000 0.000 0.224 38 R C 2.257 178.569 176.300 0.020 0.000 1.149 38 R CA 0.645 56.745 56.100 0.001 0.000 0.916 38 R CB -0.954 29.339 30.300 -0.011 0.000 0.821 38 R HN 0.196 nan 8.270 nan 0.000 0.434 39 L N 1.336 122.567 121.223 0.014 0.000 2.151 39 L HA -0.314 4.026 4.340 0.000 0.000 0.219 39 L C 2.259 179.158 176.870 0.049 0.000 1.083 39 L CA 2.073 56.938 54.840 0.042 0.000 0.782 39 L CB -0.932 41.136 42.059 0.015 0.000 0.891 39 L HN 0.266 nan 8.230 nan 0.000 0.439 40 S N -0.617 115.085 115.700 0.003 0.000 2.351 40 S HA -0.255 4.215 4.470 0.000 0.000 0.220 40 S C 1.780 176.377 174.600 -0.006 0.000 1.035 40 S CA 1.709 59.894 58.200 -0.025 0.000 1.031 40 S CB -0.149 63.034 63.200 -0.028 0.000 0.928 40 S HN 0.545 nan 8.310 nan 0.000 0.433 41 E N 0.342 120.554 120.200 0.019 0.000 2.086 41 E HA -0.226 4.124 4.350 0.000 0.000 0.200 41 E C 1.878 178.516 176.600 0.062 0.000 1.012 41 E CA 1.923 58.343 56.400 0.033 0.000 0.812 41 E CB -0.602 29.122 29.700 0.040 0.000 0.743 41 E HN 0.788 nan 8.360 nan 0.000 0.453 42 H N -0.144 118.926 119.070 0.000 0.000 2.394 42 H HA -0.122 4.434 4.556 0.000 0.000 0.297 42 H C 1.787 177.145 175.328 0.051 0.000 1.113 42 H CA 1.938 57.990 56.048 0.007 0.000 1.277 42 H CB -0.306 29.418 29.762 -0.062 0.000 1.370 42 H HN 0.201 nan 8.280 nan 0.000 0.506 43 L N -0.100 121.001 121.223 -0.205 0.000 2.109 43 L HA -0.084 4.256 4.340 0.000 0.000 0.207 43 L C 2.441 179.236 176.870 -0.125 0.000 1.086 43 L CA 1.256 55.953 54.840 -0.238 0.000 0.760 43 L CB -0.320 41.643 42.059 -0.161 0.000 0.910 43 L HN 0.243 nan 8.230 nan 0.000 0.437 44 K N -0.333 120.028 120.400 -0.065 0.000 2.280 44 K HA -0.102 4.218 4.320 0.000 0.000 0.202 44 K C 1.858 178.436 176.600 -0.037 0.000 1.047 44 K CA 0.844 57.108 56.287 -0.038 0.000 0.942 44 K CB 0.033 32.522 32.500 -0.018 0.000 0.739 44 K HN 0.179 nan 8.250 nan 0.000 0.457 45 V N -0.107 119.795 119.914 -0.021 0.000 2.391 45 V HA -0.091 4.029 4.120 0.000 0.000 0.237 45 V C 0.341 176.362 176.094 -0.121 0.000 1.046 45 V CA 0.967 63.251 62.300 -0.027 0.000 1.053 45 V CB -0.275 31.623 31.823 0.125 0.000 0.704 45 V HN 0.209 nan 8.190 nan 0.000 0.475 46 H N 0.815 119.756 119.070 -0.216 0.000 2.638 46 H HA 0.345 4.901 4.556 0.000 0.000 0.242 46 H C 0.733 175.916 175.328 -0.242 0.000 1.610 46 H CA -0.360 55.559 56.048 -0.215 0.000 1.275 46 H CB -0.111 29.509 29.762 -0.238 0.000 1.583 46 H HN 0.302 nan 8.280 nan 0.000 0.556 47 K N 1.098 121.448 120.400 -0.083 0.000 2.555 47 K HA -0.014 4.306 4.320 0.000 0.000 0.193 47 K C 1.198 177.700 176.600 -0.164 0.000 1.032 47 K CA 0.375 56.607 56.287 -0.093 0.000 1.004 47 K CB 0.367 32.834 32.500 -0.056 0.000 0.804 47 K HN 0.226 nan 8.250 nan 0.000 0.496 48 K N 0.830 121.142 120.400 -0.148 0.000 2.262 48 K HA -0.039 4.281 4.320 0.000 0.000 0.200 48 K C 0.361 176.803 176.600 -0.262 0.000 1.049 48 K CA 0.496 56.655 56.287 -0.213 0.000 0.979 48 K CB -0.012 32.441 32.500 -0.079 0.000 0.773 48 K HN 0.059 nan 8.250 nan 0.000 0.474 49 D N 1.676 122.010 120.400 -0.110 0.000 2.441 49 D HA -0.049 4.591 4.640 0.000 0.000 0.243 49 D C 0.940 177.283 176.300 0.070 0.000 1.257 49 D CA 0.256 54.267 54.000 0.018 0.000 1.027 49 D CB 0.069 40.923 40.800 0.090 0.000 1.084 49 D HN 0.068 nan 8.370 nan 0.000 0.514 50 H N 2.222 121.402 119.070 0.183 0.000 2.395 50 H HA -0.074 4.482 4.556 0.000 0.000 0.299 50 H C 1.151 176.543 175.328 0.107 0.000 1.070 50 H CA 1.127 57.248 56.048 0.123 0.000 1.356 50 H CB 0.093 29.861 29.762 0.010 0.000 1.401 50 H HN 0.597 nan 8.280 nan 0.000 0.524 51 H N -0.376 118.812 119.070 0.195 0.000 2.456 51 H HA -0.017 4.539 4.556 0.000 0.000 0.296 51 H C 2.338 177.742 175.328 0.128 0.000 1.079 51 H CA 1.221 57.348 56.048 0.130 0.000 1.322 51 H CB 0.142 29.957 29.762 0.088 0.000 1.388 51 H HN 0.108 nan 8.280 nan 0.000 0.538 52 S N -0.579 115.280 115.700 0.265 0.000 2.406 52 S HA -0.160 4.310 4.470 0.000 0.000 0.228 52 S C 1.921 176.632 174.600 0.186 0.000 1.020 52 S CA 0.647 58.963 58.200 0.194 0.000 0.965 52 S CB -0.135 63.195 63.200 0.217 0.000 0.798 52 S HN 0.561 nan 8.310 nan 0.000 0.488 53 H N 2.417 121.555 119.070 0.112 0.000 2.267 53 H HA -0.050 4.506 4.556 0.000 0.000 0.297 53 H C 2.335 177.696 175.328 0.055 0.000 1.080 53 H CA 2.176 58.274 56.048 0.084 0.000 1.278 53 H CB -0.406 29.424 29.762 0.113 0.000 1.365 53 H HN 0.296 nan 8.280 nan 0.000 0.489 54 R N -0.144 120.521 120.500 0.275 0.000 2.154 54 R HA -0.180 4.160 4.340 0.000 0.000 0.236 54 R C 2.680 179.057 176.300 0.129 0.000 1.121 54 R CA 2.345 58.531 56.100 0.145 0.000 0.915 54 R CB -1.139 29.192 30.300 0.052 0.000 0.856 54 R HN 0.461 nan 8.270 nan 0.000 0.431 55 G N 1.161 110.023 108.800 0.103 0.000 2.596 55 G HA2 -0.349 3.611 3.960 0.000 0.000 0.223 55 G HA3 -0.349 3.611 3.960 0.000 0.000 0.223 55 G C 1.321 176.256 174.900 0.059 0.000 1.120 55 G CA 1.192 46.334 45.100 0.069 0.000 0.752 55 G HN 0.392 nan 8.290 nan 0.000 0.596 56 L N 0.401 121.665 121.223 0.068 0.000 2.017 56 L HA 0.016 4.356 4.340 0.000 0.000 0.208 56 L C 2.765 179.660 176.870 0.042 0.000 1.073 56 L CA 1.517 56.373 54.840 0.026 0.000 0.745 56 L CB -0.487 41.542 42.059 -0.050 0.000 0.894 56 L HN 0.280 nan 8.230 nan 0.000 0.432 57 L N -1.339 119.941 121.223 0.096 0.000 1.976 57 L HA -0.268 4.072 4.340 0.000 0.000 0.209 57 L C 2.648 179.548 176.870 0.050 0.000 1.071 57 L CA 1.947 56.839 54.840 0.087 0.000 0.746 57 L CB -0.709 41.419 42.059 0.114 0.000 0.890 57 L HN 0.304 nan 8.230 nan 0.000 0.432 58 M N -0.853 118.774 119.600 0.046 0.000 2.108 58 M HA -0.309 4.171 4.480 0.000 0.000 0.257 58 M C 2.410 178.723 176.300 0.021 0.000 1.071 58 M CA 1.978 57.295 55.300 0.029 0.000 1.093 58 M CB -0.574 32.042 32.600 0.027 0.000 1.345 58 M HN 0.308 nan 8.290 nan 0.000 0.403 59 M N -0.571 119.040 119.600 0.020 0.000 2.132 59 M HA -0.145 4.335 4.480 0.000 0.000 0.263 59 M C 2.181 178.487 176.300 0.009 0.000 1.065 59 M CA 1.173 56.478 55.300 0.009 0.000 1.122 59 M CB -0.493 32.109 32.600 0.003 0.000 1.365 59 M HN 0.125 nan 8.290 nan 0.000 0.411 60 V N 0.266 120.189 119.914 0.015 0.000 2.427 60 V HA -0.158 3.962 4.120 0.000 0.000 0.248 60 V C 2.573 178.680 176.094 0.021 0.000 1.051 60 V CA 2.063 64.374 62.300 0.017 0.000 1.048 60 V CB -1.593 30.243 31.823 0.023 0.000 0.666 60 V HN 0.629 nan 8.190 nan 0.000 0.456 61 G N -0.996 107.817 108.800 0.022 0.000 2.448 61 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 61 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 61 G C 1.490 176.400 174.900 0.016 0.000 1.127 61 G CA 1.051 46.163 45.100 0.020 0.000 0.766 61 G HN 0.508 nan 8.290 nan 0.000 0.552 62 Q N 0.338 120.146 119.800 0.013 0.000 1.961 62 Q HA 0.109 4.449 4.340 0.000 0.000 0.197 62 Q C 2.550 178.559 176.000 0.015 0.000 0.977 62 Q CA 1.242 57.050 55.803 0.008 0.000 0.830 62 Q CB -0.471 28.267 28.738 0.000 0.000 0.896 62 Q HN 0.346 nan 8.270 nan 0.000 0.437 63 R N 0.017 120.525 120.500 0.013 0.000 2.178 63 R HA -0.266 4.074 4.340 0.000 0.000 0.257 63 R C 2.374 178.699 176.300 0.043 0.000 1.163 63 R CA 1.939 58.053 56.100 0.022 0.000 0.981 63 R CB -0.227 30.081 30.300 0.013 0.000 0.878 63 R HN 0.221 nan 8.270 nan 0.000 0.454 64 R N 0.254 120.777 120.500 0.038 0.000 2.088 64 R HA -0.168 4.172 4.340 0.000 0.000 0.232 64 R C 2.353 178.682 176.300 0.049 0.000 1.136 64 R CA 2.099 58.225 56.100 0.044 0.000 0.926 64 R CB -0.195 30.125 30.300 0.033 0.000 0.837 64 R HN 0.288 nan 8.270 nan 0.000 0.429 65 R N 0.123 120.647 120.500 0.040 0.000 2.112 65 R HA -0.198 4.142 4.340 0.000 0.000 0.242 65 R C 2.395 178.744 176.300 0.082 0.000 1.137 65 R CA 1.732 57.860 56.100 0.047 0.000 0.944 65 R CB -0.704 29.613 30.300 0.028 0.000 0.857 65 R HN 0.172 nan 8.270 nan 0.000 0.435 66 L N 0.862 122.129 121.223 0.073 0.000 2.042 66 L HA -0.168 4.172 4.340 0.000 0.000 0.210 66 L C 2.428 179.398 176.870 0.165 0.000 1.076 66 L CA 1.520 56.428 54.840 0.113 0.000 0.749 66 L CB -0.709 41.386 42.059 0.061 0.000 0.893 66 L HN 0.185 nan 8.230 nan 0.000 0.432 67 L N -0.945 120.356 121.223 0.129 0.000 1.989 67 L HA -0.282 4.058 4.340 0.000 0.000 0.211 67 L C 2.888 179.799 176.870 0.067 0.000 1.071 67 L CA 1.453 56.394 54.840 0.169 0.000 0.749 67 L CB -0.334 41.836 42.059 0.186 0.000 0.890 67 L HN 0.286 nan 8.230 nan 0.000 0.431 68 R N -1.085 119.431 120.500 0.026 0.000 2.083 68 R HA -0.273 4.067 4.340 0.000 0.000 0.237 68 R C 2.413 178.678 176.300 -0.058 0.000 1.137 68 R CA 2.127 58.193 56.100 -0.057 0.000 0.951 68 R CB -0.584 29.710 30.300 -0.009 0.000 0.851 68 R HN 0.311 nan 8.270 nan 0.000 0.434 69 Y N 1.253 121.521 120.300 -0.052 0.000 2.014 69 Y HA -0.324 4.226 4.550 0.000 0.000 0.270 69 Y C 2.052 177.924 175.900 -0.047 0.000 1.145 69 Y CA 2.031 60.107 58.100 -0.039 0.000 1.106 69 Y CB -0.885 37.566 38.460 -0.014 0.000 0.968 69 Y HN 0.155 nan 8.280 nan 0.000 0.484 70 L N 1.185 122.354 121.223 -0.090 0.000 2.051 70 L HA -0.303 4.037 4.340 0.000 0.000 0.214 70 L C 2.537 179.269 176.870 -0.229 0.000 1.076 70 L CA 2.571 57.329 54.840 -0.137 0.000 0.758 70 L CB -1.438 40.704 42.059 0.138 0.000 0.890 70 L HN 0.645 nan 8.230 nan 0.000 0.433 71 Q N -0.417 119.189 119.800 -0.324 0.000 1.956 71 Q HA -0.310 4.030 4.340 0.000 0.000 0.208 71 Q C 2.470 178.275 176.000 -0.325 0.000 0.998 71 Q CA 2.304 57.793 55.803 -0.522 0.000 0.855 71 Q CB -0.474 27.752 28.738 -0.853 0.000 0.928 71 Q HN 0.501 nan 8.270 nan 0.000 0.418 72 R N -0.248 120.074 120.500 -0.297 0.000 2.276 72 R HA -0.188 4.152 4.340 0.000 0.000 0.243 72 R C 1.503 177.663 176.300 -0.234 0.000 1.161 72 R CA 1.474 57.440 56.100 -0.224 0.000 1.007 72 R CB 0.111 30.301 30.300 -0.183 0.000 0.867 72 R HN 0.402 nan 8.270 nan 0.000 0.472 73 E N 0.316 120.322 120.200 -0.323 0.000 2.033 73 E HA -0.054 4.296 4.350 0.000 0.000 0.197 73 E C -0.090 176.416 176.600 -0.155 0.000 0.955 73 E CA 0.758 56.983 56.400 -0.291 0.000 0.855 73 E CB -0.224 29.201 29.700 -0.457 0.000 0.841 73 E HN 0.208 nan 8.360 nan 0.000 0.476 74 D N 1.060 121.390 120.400 -0.116 0.000 2.505 74 D HA 0.131 4.771 4.640 0.000 0.000 0.250 74 D C -1.901 174.407 176.300 0.014 0.000 1.164 74 D CA -2.089 51.888 54.000 -0.039 0.000 0.870 74 D CB 1.804 42.598 40.800 -0.011 0.000 1.160 74 D HN -0.214 nan 8.370 nan 0.000 0.549 75 P HA -0.217 nan 4.420 nan 0.000 0.215 75 P C 1.139 178.526 177.300 0.146 0.000 1.157 75 P CA 0.958 64.122 63.100 0.106 0.000 0.868 75 P CB 0.465 32.203 31.700 0.063 0.000 0.788 76 E N 1.882 122.127 120.200 0.075 0.000 2.072 76 E HA -0.238 4.112 4.350 0.000 0.000 0.218 76 E C 2.047 178.680 176.600 0.055 0.000 1.051 76 E CA 2.190 58.622 56.400 0.054 0.000 0.880 76 E CB -0.911 28.808 29.700 0.031 0.000 0.783 76 E HN 0.348 nan 8.360 nan 0.000 0.473 77 R N -0.675 119.862 120.500 0.062 0.000 2.328 77 R HA -0.018 4.322 4.340 0.000 0.000 0.200 77 R C 1.966 178.320 176.300 0.089 0.000 0.983 77 R CA 0.901 57.034 56.100 0.055 0.000 1.062 77 R CB -0.516 29.812 30.300 0.048 0.000 0.956 77 R HN 0.331 nan 8.270 nan 0.000 0.479 78 Y N 1.679 121.981 120.300 0.004 0.000 2.343 78 Y HA 0.193 4.743 4.550 0.000 0.000 0.294 78 Y C 1.853 177.762 175.900 0.014 0.000 1.122 78 Y CA 0.521 58.626 58.100 0.008 0.000 1.173 78 Y CB 0.215 38.671 38.460 -0.008 0.000 1.077 78 Y HN -0.164 nan 8.280 nan 0.000 0.542 79 R N 0.362 120.765 120.500 -0.161 0.000 2.092 79 R HA -0.036 4.304 4.340 0.000 0.000 0.231 79 R C 2.406 178.605 176.300 -0.168 0.000 1.119 79 R CA 1.170 57.133 56.100 -0.227 0.000 0.970 79 R CB -0.516 29.762 30.300 -0.038 0.000 0.864 79 R HN 0.424 nan 8.270 nan 0.000 0.440 80 A N 1.142 123.911 122.820 -0.085 0.000 1.970 80 A HA -0.074 4.246 4.320 0.000 0.000 0.216 80 A C 2.035 179.592 177.584 -0.045 0.000 1.170 80 A CA 0.701 52.706 52.037 -0.053 0.000 0.645 80 A CB -0.195 18.791 19.000 -0.024 0.000 0.816 80 A HN 0.220 nan 8.150 nan 0.000 0.447 81 L N -0.669 120.523 121.223 -0.051 0.000 2.068 81 L HA 0.084 4.424 4.340 0.000 0.000 0.204 81 L C 1.931 178.774 176.870 -0.045 0.000 1.076 81 L CA 1.434 56.278 54.840 0.007 0.000 0.753 81 L CB -0.360 41.725 42.059 0.043 0.000 0.910 81 L HN 0.325 nan 8.230 nan 0.000 0.439 82 I N -0.235 120.211 120.570 -0.207 0.000 2.756 82 I HA -0.207 3.963 4.170 0.000 0.000 0.262 82 I C 2.150 178.189 176.117 -0.129 0.000 1.225 82 I CA 1.264 62.430 61.300 -0.223 0.000 1.472 82 I CB -0.380 37.325 38.000 -0.491 0.000 1.094 82 I HN 0.579 nan 8.210 nan 0.000 0.454 83 E N 0.394 120.530 120.200 -0.107 0.000 2.075 83 E HA -0.119 4.231 4.350 0.000 0.000 0.190 83 E C 2.010 178.605 176.600 -0.008 0.000 0.969 83 E CA 0.327 56.693 56.400 -0.058 0.000 0.815 83 E CB 0.180 29.844 29.700 -0.060 0.000 0.776 83 E HN 0.313 nan 8.360 nan 0.000 0.457 84 K N 0.161 120.574 120.400 0.022 0.000 2.283 84 K HA -0.036 4.284 4.320 0.000 0.000 0.202 84 K C 1.884 178.575 176.600 0.151 0.000 1.048 84 K CA 0.597 56.930 56.287 0.076 0.000 0.948 84 K CB 0.200 32.743 32.500 0.071 0.000 0.742 84 K HN 0.230 nan 8.250 nan 0.000 0.458 85 L N -0.351 120.941 121.223 0.115 0.000 2.513 85 L HA 0.130 4.470 4.340 0.000 0.000 0.222 85 L C 0.444 177.322 176.870 0.013 0.000 1.096 85 L CA -0.078 54.799 54.840 0.063 0.000 0.857 85 L CB 0.182 42.244 42.059 0.004 0.000 1.026 85 L HN 0.240 nan 8.230 nan 0.000 0.469 86 G N 1.758 110.559 108.800 0.001 0.000 2.349 86 G HA2 -0.241 3.719 3.960 0.000 0.000 0.223 86 G HA3 -0.241 3.719 3.960 0.000 0.000 0.223 86 G C -0.309 174.581 174.900 -0.016 0.000 0.736 86 G CA 0.338 45.431 45.100 -0.012 0.000 1.073 86 G HN 0.258 nan 8.290 nan 0.000 0.308 87 I N 0.738 121.292 120.570 -0.025 0.000 4.425 87 I HA 0.549 4.719 4.170 0.000 0.000 0.215 87 I C 0.738 176.851 176.117 -0.006 0.000 0.887 87 I CA -1.374 59.918 61.300 -0.014 0.000 1.645 87 I CB 0.448 38.443 38.000 -0.009 0.000 1.175 87 I HN 0.287 nan 8.210 nan 0.000 0.375 88 R N 1.983 122.490 120.500 0.012 0.000 3.059 88 R HA -0.121 4.219 4.340 0.000 0.000 0.251 88 R C -0.362 175.949 176.300 0.018 0.000 0.886 88 R CA 0.503 56.619 56.100 0.028 0.000 0.634 88 R CB -2.341 27.978 30.300 0.033 0.000 1.282 88 R HN 0.901 nan 8.270 nan 0.000 0.487 89 G N 0.000 108.810 108.800 0.017 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.108 45.100 0.013 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925