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 3eql_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYPVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 E N 1.058 121.258 120.200 0.000 0.000 2.158 3 E HA 0.503 4.853 4.350 0.000 0.000 0.271 3 E C -2.597 173.992 176.600 -0.020 0.000 0.911 3 E CA -1.843 54.548 56.400 -0.014 0.000 0.767 3 E CB 1.205 30.890 29.700 -0.025 0.000 1.120 3 E HN 0.281 nan 8.360 nan 0.000 0.405 4 P HA -0.189 nan 4.420 nan 0.000 0.262 4 P C 0.582 177.865 177.300 -0.029 0.000 1.126 4 P CA 1.160 64.244 63.100 -0.026 0.000 0.755 4 P CB 0.118 31.796 31.700 -0.037 0.000 0.716 5 G N 3.431 112.222 108.800 -0.014 0.000 2.451 5 G HA2 -0.323 3.637 3.960 0.000 0.000 0.296 5 G HA3 -0.323 3.637 3.960 0.000 0.000 0.296 5 G C 1.002 175.897 174.900 -0.009 0.000 0.922 5 G CA 0.402 45.499 45.100 -0.005 0.000 1.074 5 G HN 0.625 nan 8.290 nan 0.000 0.509 6 I N -0.261 120.310 120.570 0.002 0.000 2.264 6 I HA -0.107 4.063 4.170 0.000 0.000 0.248 6 I C 2.081 178.264 176.117 0.110 0.000 1.111 6 I CA 2.279 63.571 61.300 -0.013 0.000 1.382 6 I CB -0.045 37.982 38.000 0.046 0.000 1.060 6 I HN 0.304 nan 8.210 nan 0.000 0.418 7 D N 0.829 121.328 120.400 0.166 0.000 2.084 7 D HA -0.194 4.446 4.640 0.000 0.000 0.194 7 D C 2.123 178.515 176.300 0.153 0.000 0.990 7 D CA 1.436 55.565 54.000 0.214 0.000 0.826 7 D CB -0.394 40.476 40.800 0.116 0.000 0.971 7 D HN 0.408 nan 8.370 nan 0.000 0.453 8 K N 0.508 120.954 120.400 0.077 0.000 2.089 8 K HA -0.146 4.174 4.320 0.000 0.000 0.210 8 K C 2.376 179.002 176.600 0.043 0.000 1.048 8 K CA 0.800 57.118 56.287 0.052 0.000 0.926 8 K CB -0.274 32.240 32.500 0.025 0.000 0.714 8 K HN 0.124 nan 8.250 nan 0.000 0.448 9 L N -0.150 121.069 121.223 -0.007 0.000 1.976 9 L HA -0.154 4.186 4.340 0.000 0.000 0.209 9 L C 2.321 179.155 176.870 -0.060 0.000 1.071 9 L CA 1.409 56.195 54.840 -0.091 0.000 0.746 9 L CB -0.478 41.444 42.059 -0.229 0.000 0.890 9 L HN 0.082 nan 8.230 nan 0.000 0.432 10 F N 0.089 120.018 119.950 -0.034 0.000 2.147 10 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 10 F C 2.370 178.171 175.800 0.002 0.000 1.084 10 F CA 1.233 59.216 58.000 -0.029 0.000 1.268 10 F CB -0.648 38.336 39.000 -0.028 0.000 1.009 10 F HN 0.141 nan 8.300 nan 0.000 0.486 11 G N -0.806 108.118 108.800 0.208 0.000 2.534 11 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 11 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 11 G C 1.491 176.470 174.900 0.131 0.000 1.128 11 G CA 0.490 45.675 45.100 0.141 0.000 0.784 11 G HN 0.293 nan 8.290 nan 0.000 0.542 12 M N 0.375 120.057 119.600 0.136 0.000 2.288 12 M HA 0.117 4.597 4.480 0.000 0.000 0.266 12 M C 1.172 177.649 176.300 0.296 0.000 1.072 12 M CA 0.334 55.758 55.300 0.206 0.000 1.132 12 M CB 0.002 32.747 32.600 0.241 0.000 1.386 12 M HN 0.095 nan 8.290 nan 0.000 0.432 13 V N -1.419 118.619 119.914 0.207 0.000 2.997 13 V HA 0.189 4.309 4.120 0.000 0.000 0.311 13 V C 0.692 176.899 176.094 0.188 0.000 1.066 13 V CA -0.723 61.716 62.300 0.232 0.000 1.039 13 V CB 0.760 32.631 31.823 0.079 0.000 1.081 13 V HN 0.363 nan 8.190 nan 0.000 0.467 14 D N 0.813 121.323 120.400 0.184 0.000 2.213 14 D HA -0.006 4.634 4.640 0.000 0.000 0.205 14 D C 1.039 177.419 176.300 0.134 0.000 0.961 14 D CA 1.133 55.215 54.000 0.136 0.000 0.853 14 D CB 0.508 41.379 40.800 0.118 0.000 0.967 14 D HN 0.659 nan 8.370 nan 0.000 0.496 15 S N -0.494 115.298 115.700 0.153 0.000 2.548 15 S HA 0.275 4.745 4.470 0.000 0.000 0.286 15 S C 0.608 175.334 174.600 0.210 0.000 1.098 15 S CA -0.852 57.460 58.200 0.186 0.000 0.930 15 S CB 2.909 66.222 63.200 0.188 0.000 1.070 15 S HN 0.040 nan 8.310 nan 0.000 0.480 16 K N 2.468 123.034 120.400 0.277 0.000 2.032 16 K HA -0.158 4.162 4.320 0.000 0.000 0.209 16 K C 0.835 177.413 176.600 -0.037 0.000 1.048 16 K CA 1.928 58.349 56.287 0.224 0.000 0.927 16 K CB -0.473 32.127 32.500 0.167 0.000 0.712 16 K HN 0.838 nan 8.250 nan 0.000 0.441 17 Y N 0.206 120.554 120.300 0.081 0.000 2.680 17 Y HA -0.025 4.525 4.550 0.000 0.000 0.303 17 Y C 2.378 178.278 175.900 -0.001 0.000 1.166 17 Y CA 0.522 58.643 58.100 0.034 0.000 1.344 17 Y CB 0.008 38.487 38.460 0.033 0.000 1.002 17 Y HN 0.115 nan 8.280 nan 0.000 0.537 18 R N -0.305 120.244 120.500 0.082 0.000 2.112 18 R HA -0.043 4.297 4.340 0.000 0.000 0.216 18 R C 1.959 178.176 176.300 -0.138 0.000 1.080 18 R CA 0.371 56.476 56.100 0.008 0.000 0.996 18 R CB -0.216 30.116 30.300 0.052 0.000 0.902 18 R HN 0.295 nan 8.270 nan 0.000 0.449 19 L N 0.509 121.618 121.223 -0.190 0.000 2.275 19 L HA -0.059 4.281 4.340 0.000 0.000 0.215 19 L C 1.614 178.316 176.870 -0.279 0.000 1.119 19 L CA 1.847 56.496 54.840 -0.317 0.000 0.790 19 L CB -0.349 41.484 42.059 -0.376 0.000 0.919 19 L HN 0.080 nan 8.230 nan 0.000 0.443 20 T N -1.704 112.722 114.554 -0.212 0.000 2.937 20 T HA -0.036 4.314 4.350 0.000 0.000 0.260 20 T C 1.861 176.495 174.700 -0.111 0.000 1.051 20 T CA 1.269 63.269 62.100 -0.167 0.000 1.141 20 T CB 0.046 68.820 68.868 -0.156 0.000 0.879 20 T HN 0.169 nan 8.240 nan 0.000 0.459 21 V N 1.279 121.146 119.914 -0.079 0.000 2.358 21 V HA -0.110 4.010 4.120 0.000 0.000 0.246 21 V C 2.588 178.638 176.094 -0.075 0.000 1.047 21 V CA 1.162 63.433 62.300 -0.048 0.000 1.035 21 V CB -0.761 31.057 31.823 -0.009 0.000 0.658 21 V HN 0.282 nan 8.190 nan 0.000 0.452 22 V N 0.018 119.852 119.914 -0.133 0.000 2.233 22 V HA -0.246 3.874 4.120 0.000 0.000 0.247 22 V C 2.473 178.487 176.094 -0.132 0.000 1.050 22 V CA 2.213 64.417 62.300 -0.160 0.000 1.010 22 V CB -0.557 31.045 31.823 -0.369 0.000 0.637 22 V HN 0.395 nan 8.190 nan 0.000 0.444 23 V N 0.310 120.128 119.914 -0.160 0.000 2.332 23 V HA -0.293 3.827 4.120 0.000 0.000 0.248 23 V C 2.693 178.736 176.094 -0.084 0.000 1.055 23 V CA 2.162 64.389 62.300 -0.121 0.000 1.038 23 V CB -1.270 30.470 31.823 -0.139 0.000 0.651 23 V HN 0.575 nan 8.190 nan 0.000 0.450 24 A N -0.603 122.169 122.820 -0.079 0.000 1.902 24 A HA -0.235 4.085 4.320 0.000 0.000 0.217 24 A C 2.339 179.892 177.584 -0.052 0.000 1.181 24 A CA 2.006 54.009 52.037 -0.057 0.000 0.623 24 A CB -0.433 18.539 19.000 -0.048 0.000 0.818 24 A HN 0.517 nan 8.150 nan 0.000 0.443 25 K N -1.138 119.233 120.400 -0.048 0.000 2.103 25 K HA -0.119 4.201 4.320 0.000 0.000 0.204 25 K C 2.338 178.911 176.600 -0.045 0.000 1.052 25 K CA 1.259 57.523 56.287 -0.038 0.000 0.945 25 K CB -0.089 32.399 32.500 -0.019 0.000 0.722 25 K HN 0.303 nan 8.250 nan 0.000 0.443 26 R N 1.313 121.783 120.500 -0.050 0.000 2.096 26 R HA -0.054 4.286 4.340 0.000 0.000 0.235 26 R C 1.817 178.063 176.300 -0.091 0.000 1.127 26 R CA 1.776 57.843 56.100 -0.056 0.000 0.968 26 R CB -0.677 29.593 30.300 -0.049 0.000 0.861 26 R HN 0.163 nan 8.270 nan 0.000 0.440 27 A N 0.130 122.899 122.820 -0.086 0.000 1.930 27 A HA -0.170 4.150 4.320 0.000 0.000 0.217 27 A C 2.116 179.624 177.584 -0.127 0.000 1.175 27 A CA 1.414 53.386 52.037 -0.109 0.000 0.627 27 A CB -0.486 18.478 19.000 -0.059 0.000 0.815 27 A HN 0.528 nan 8.150 nan 0.000 0.443 28 Q N -0.384 119.357 119.800 -0.099 0.000 2.014 28 Q HA -0.303 4.037 4.340 0.000 0.000 0.207 28 Q C 2.432 178.334 176.000 -0.164 0.000 0.993 28 Q CA 2.269 58.009 55.803 -0.106 0.000 0.850 28 Q CB -0.265 28.424 28.738 -0.082 0.000 0.916 28 Q HN 0.959 nan 8.270 nan 0.000 0.417 29 Q N -0.242 119.460 119.800 -0.163 0.000 2.167 29 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 29 Q C 1.863 177.738 176.000 -0.209 0.000 0.970 29 Q CA 0.943 56.611 55.803 -0.225 0.000 0.855 29 Q CB -0.284 28.486 28.738 0.054 0.000 0.911 29 Q HN 0.218 nan 8.270 nan 0.000 0.438 30 L N 0.568 121.631 121.223 -0.266 0.000 2.261 30 L HA -0.112 4.228 4.340 0.000 0.000 0.216 30 L C 1.864 178.397 176.870 -0.561 0.000 1.114 30 L CA 1.503 56.035 54.840 -0.514 0.000 0.777 30 L CB -0.252 41.380 42.059 -0.711 0.000 0.910 30 L HN 0.305 nan 8.230 nan 0.000 0.440 31 L N -2.577 118.481 121.223 -0.275 0.000 2.262 31 L HA 0.059 4.399 4.340 0.000 0.000 0.197 31 L C 2.513 179.334 176.870 -0.082 0.000 1.073 31 L CA 0.344 55.151 54.840 -0.056 0.000 0.800 31 L CB -0.656 41.401 42.059 -0.002 0.000 0.987 31 L HN -0.004 nan 8.230 nan 0.000 0.470 32 R N 0.178 120.563 120.500 -0.191 0.000 2.113 32 R HA -0.200 4.140 4.340 0.000 0.000 0.231 32 R C 2.519 178.691 176.300 -0.214 0.000 1.129 32 R CA 2.166 58.116 56.100 -0.250 0.000 0.915 32 R CB -0.421 29.627 30.300 -0.420 0.000 0.837 32 R HN 0.407 nan 8.270 nan 0.000 0.430 33 H N -0.918 118.123 119.070 -0.048 0.000 2.489 33 H HA 0.130 4.686 4.556 0.000 0.000 0.293 33 H C 1.012 176.360 175.328 0.034 0.000 1.066 33 H CA 1.186 57.228 56.048 -0.010 0.000 1.305 33 H CB -0.016 29.710 29.762 -0.060 0.000 1.386 33 H HN 0.541 nan 8.280 nan 0.000 0.551 34 G N -1.069 107.785 108.800 0.090 0.000 2.347 34 G HA2 -0.039 3.921 3.960 0.000 0.000 0.321 34 G HA3 -0.039 3.921 3.960 0.000 0.000 0.321 34 G C -0.578 174.370 174.900 0.079 0.000 1.412 34 G CA -0.440 44.730 45.100 0.118 0.000 0.990 34 G HN 0.091 nan 8.290 nan 0.000 0.637 35 F N 0.161 120.086 119.950 -0.042 0.000 2.569 35 F HA 0.292 4.819 4.527 0.000 0.000 0.295 35 F C 2.441 178.204 175.800 -0.062 0.000 1.115 35 F CA 0.902 58.815 58.000 -0.145 0.000 1.450 35 F CB 0.316 39.163 39.000 -0.256 0.000 1.107 35 F HN 0.376 nan 8.300 nan 0.000 0.563 36 K N 0.273 120.802 120.400 0.214 0.000 2.551 36 K HA -0.060 4.260 4.320 0.000 0.000 0.192 36 K C 0.950 177.687 176.600 0.229 0.000 1.027 36 K CA 0.154 56.606 56.287 0.275 0.000 1.059 36 K CB -0.298 32.378 32.500 0.293 0.000 0.831 36 K HN 0.216 nan 8.250 nan 0.000 0.508 37 N N 0.645 119.327 118.700 -0.029 0.000 2.417 37 N HA -0.123 4.617 4.740 0.000 0.000 0.187 37 N C 0.749 176.172 175.510 -0.144 0.000 1.027 37 N CA 0.805 53.592 53.050 -0.439 0.000 0.891 37 N CB -0.121 38.014 38.487 -0.586 0.000 0.956 37 N HN 0.082 nan 8.380 nan 0.000 0.442 38 T N -0.704 113.887 114.554 0.062 0.000 2.791 38 T HA 0.078 4.428 4.350 0.000 0.000 0.323 38 T C 1.365 176.145 174.700 0.135 0.000 1.082 38 T CA 0.154 62.348 62.100 0.156 0.000 1.084 38 T CB 0.608 69.712 68.868 0.393 0.000 0.992 38 T HN 0.066 nan 8.240 nan 0.000 0.547 39 V N 1.649 121.616 119.914 0.090 0.000 3.483 39 V HA 0.332 4.452 4.120 0.000 0.000 0.301 39 V C 0.403 176.525 176.094 0.047 0.000 1.389 39 V CA 0.100 62.443 62.300 0.072 0.000 1.101 39 V CB -0.304 31.546 31.823 0.046 0.000 0.971 39 V HN 0.641 nan 8.190 nan 0.000 0.434 40 L N -1.059 120.181 121.223 0.028 0.000 3.291 40 L HA 0.547 4.887 4.340 0.000 0.000 0.307 40 L C 1.417 178.270 176.870 -0.028 0.000 1.303 40 L CA 0.294 55.121 54.840 -0.023 0.000 0.949 40 L CB -0.227 41.779 42.059 -0.088 0.000 1.375 40 L HN 0.310 nan 8.230 nan 0.000 0.596 41 E N 0.110 120.340 120.200 0.050 0.000 2.110 41 E HA -0.013 4.337 4.350 0.000 0.000 0.193 41 E C -1.019 175.628 176.600 0.079 0.000 0.988 41 E CA 0.446 56.900 56.400 0.090 0.000 0.804 41 E CB -1.303 28.496 29.700 0.164 0.000 0.745 41 E HN 0.400 nan 8.360 nan 0.000 0.458 42 P HA -0.299 nan 4.420 nan 0.000 0.241 42 P C 0.867 178.199 177.300 0.054 0.000 0.988 42 P CA 2.210 65.337 63.100 0.046 0.000 1.078 42 P CB -0.034 31.682 31.700 0.027 0.000 0.690 43 E N 0.253 120.473 120.200 0.034 0.000 2.076 43 E HA -0.057 4.293 4.350 0.000 0.000 0.190 43 E C 0.231 176.854 176.600 0.037 0.000 0.979 43 E CA 1.322 57.743 56.400 0.034 0.000 0.807 43 E CB -0.230 29.481 29.700 0.018 0.000 0.761 43 E HN 0.525 nan 8.360 nan 0.000 0.454 44 E N 0.431 120.634 120.200 0.005 0.000 2.274 44 E HA 0.373 4.723 4.350 0.000 0.000 0.269 44 E C -0.592 175.951 176.600 -0.094 0.000 0.891 44 E CA -0.448 55.937 56.400 -0.025 0.000 0.784 44 E CB 2.044 31.724 29.700 -0.032 0.000 1.225 44 E HN 0.165 nan 8.360 nan 0.000 0.412 45 R N 1.271 121.676 120.500 -0.158 0.000 2.844 45 R HA 0.589 4.929 4.340 0.000 0.000 0.264 45 R C -2.917 173.103 176.300 -0.467 0.000 1.077 45 R CA -2.040 53.868 56.100 -0.320 0.000 0.953 45 R CB -0.148 29.964 30.300 -0.314 0.000 1.272 45 R HN 0.086 nan 8.270 nan 0.000 0.447 46 P HA -0.063 nan 4.420 nan 0.000 0.263 46 P C -1.329 175.620 177.300 -0.585 0.000 1.168 46 P CA 0.622 63.379 63.100 -0.570 0.000 0.759 46 P CB 0.307 31.509 31.700 -0.830 0.000 0.782 47 K N 2.320 122.495 120.400 -0.376 0.000 2.527 47 K HA 0.762 5.082 4.320 0.000 0.000 0.260 47 K C -1.149 175.373 176.600 -0.131 0.000 0.937 47 K CA -0.981 55.084 56.287 -0.369 0.000 0.826 47 K CB 2.433 34.745 32.500 -0.313 0.000 1.359 47 K HN 0.354 nan 8.250 nan 0.000 0.434 48 M N 1.216 120.784 119.600 -0.054 0.000 2.631 48 M HA 0.221 4.701 4.480 0.000 0.000 0.288 48 M C -0.933 175.389 176.300 0.035 0.000 1.260 48 M CA -0.404 54.898 55.300 0.003 0.000 0.842 48 M CB 2.669 35.280 32.600 0.018 0.000 1.743 48 M HN 0.812 nan 8.290 nan 0.000 0.461 49 Q N -0.202 119.616 119.800 0.030 0.000 2.171 49 Q HA 0.158 4.498 4.340 0.000 0.000 0.218 49 Q C 0.716 176.738 176.000 0.036 0.000 0.822 49 Q CA 0.088 55.914 55.803 0.038 0.000 0.987 49 Q CB 0.724 29.478 28.738 0.026 0.000 1.144 49 Q HN 0.905 nan 8.270 nan 0.000 0.494 50 T N 1.189 115.763 114.554 0.032 0.000 2.822 50 T HA -0.087 4.263 4.350 0.000 0.000 0.270 50 T C 0.331 175.051 174.700 0.032 0.000 1.064 50 T CA 1.124 63.239 62.100 0.026 0.000 1.131 50 T CB -0.079 68.802 68.868 0.021 0.000 0.858 50 T HN 0.230 nan 8.240 nan 0.000 0.483 51 L N -0.865 120.387 121.223 0.047 0.000 2.672 51 L HA 0.396 4.736 4.340 0.000 0.000 0.256 51 L C -1.810 175.124 176.870 0.107 0.000 0.946 51 L CA -0.733 54.145 54.840 0.062 0.000 0.889 51 L CB 1.593 43.682 42.059 0.051 0.000 1.441 51 L HN -0.230 nan 8.230 nan 0.000 0.418 52 E N 2.811 123.101 120.200 0.150 0.000 2.029 52 E HA 0.489 4.839 4.350 0.000 0.000 0.276 52 E C 0.347 177.218 176.600 0.450 0.000 1.163 52 E CA 0.580 57.150 56.400 0.283 0.000 0.909 52 E CB 0.815 30.727 29.700 0.353 0.000 1.046 52 E HN 0.866 nan 8.360 nan 0.000 0.406 53 G N 3.010 112.027 108.800 0.362 0.000 4.008 53 G HA2 -0.018 3.942 3.960 0.000 0.000 0.278 53 G HA3 -0.018 3.942 3.960 0.000 0.000 0.278 53 G C 0.857 175.945 174.900 0.312 0.000 1.021 53 G CA -0.330 45.021 45.100 0.418 0.000 0.833 53 G HN 0.531 nan 8.290 nan 0.000 0.454 54 L N 0.108 121.409 121.223 0.131 0.000 2.447 54 L HA 0.057 4.397 4.340 0.000 0.000 0.225 54 L C 1.969 178.952 176.870 0.188 0.000 1.148 54 L CA 0.744 55.627 54.840 0.071 0.000 0.808 54 L CB -0.275 41.783 42.059 -0.002 0.000 0.928 54 L HN 0.271 nan 8.230 nan 0.000 0.448 55 F N -0.520 119.557 119.950 0.211 0.000 2.411 55 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 55 F C 2.167 178.146 175.800 0.299 0.000 1.077 55 F CA 1.183 59.358 58.000 0.292 0.000 1.439 55 F CB -0.318 38.776 39.000 0.157 0.000 1.085 55 F HN 0.275 nan 8.300 nan 0.000 0.564 56 D N -0.622 119.929 120.400 0.250 0.000 3.161 56 D HA 0.021 4.661 4.640 0.000 0.000 0.287 56 D C 0.156 176.134 176.300 -0.536 0.000 1.343 56 D CA 1.156 55.145 54.000 -0.019 0.000 1.070 56 D CB 0.315 41.112 40.800 -0.005 0.000 1.188 56 D HN 0.254 nan 8.370 nan 0.000 0.409 57 D N -0.603 119.461 120.400 -0.561 0.000 2.996 57 D HA 0.179 4.819 4.640 0.000 0.000 0.343 57 D C -2.068 173.884 176.300 -0.579 0.000 1.574 57 D CA -0.464 52.902 54.000 -1.056 0.000 0.773 57 D CB 0.713 41.051 40.800 -0.771 0.000 1.241 57 D HN 0.087 nan 8.370 nan 0.000 0.469 58 P HA -0.047 nan 4.420 nan 0.000 0.197 58 P C -0.087 177.155 177.300 -0.096 0.000 1.076 58 P CA 0.496 63.519 63.100 -0.128 0.000 0.876 58 P CB 0.293 31.984 31.700 -0.014 0.000 0.705 59 N N -0.844 117.865 118.700 0.014 0.000 2.425 59 N HA 0.273 5.013 4.740 0.000 0.000 0.268 59 N C 0.590 176.187 175.510 0.144 0.000 0.991 59 N CA -0.045 53.047 53.050 0.069 0.000 0.931 59 N CB 1.716 40.260 38.487 0.096 0.000 1.130 59 N HN -0.016 nan 8.380 nan 0.000 0.493 60 A N 3.449 126.350 122.820 0.134 0.000 1.877 60 A HA -0.096 4.224 4.320 0.000 0.000 0.216 60 A C 1.977 179.615 177.584 0.090 0.000 1.186 60 A CA 1.408 53.529 52.037 0.140 0.000 0.620 60 A CB -0.492 18.549 19.000 0.069 0.000 0.822 60 A HN 0.521 nan 8.150 nan 0.000 0.443 61 V N 0.275 120.237 119.914 0.079 0.000 2.427 61 V HA -0.203 3.917 4.120 0.000 0.000 0.248 61 V C 2.637 178.786 176.094 0.091 0.000 1.051 61 V CA 2.317 64.649 62.300 0.054 0.000 1.048 61 V CB -1.283 30.552 31.823 0.019 0.000 0.666 61 V HN 0.659 nan 8.190 nan 0.000 0.456 62 T N -1.771 112.877 114.554 0.156 0.000 2.962 62 T HA -0.166 4.184 4.350 0.000 0.000 0.270 62 T C 1.448 176.264 174.700 0.193 0.000 1.088 62 T CA 1.108 63.295 62.100 0.146 0.000 1.127 62 T CB -0.264 68.698 68.868 0.156 0.000 0.883 62 T HN 0.520 nan 8.240 nan 0.000 0.493 63 W N 1.770 123.071 121.300 0.002 0.000 2.418 63 W HA 0.305 4.965 4.660 -0.000 0.000 0.319 63 W C 2.911 179.398 176.519 -0.052 0.000 1.183 63 W CA 0.302 57.642 57.345 -0.010 0.000 1.327 63 W CB -1.352 28.117 29.460 0.014 0.000 1.163 63 W HN 0.201 nan 8.180 nan 0.000 0.479 64 A N 0.338 123.270 122.820 0.186 0.000 1.929 64 A HA -0.341 3.979 4.320 0.000 0.000 0.221 64 A C 1.998 179.583 177.584 0.002 0.000 1.211 64 A CA 3.038 55.105 52.037 0.050 0.000 0.657 64 A CB -1.079 17.918 19.000 -0.004 0.000 0.827 64 A HN 0.328 nan 8.150 nan 0.000 0.462 65 M N -1.731 117.864 119.600 -0.009 0.000 2.086 65 M HA -0.160 4.320 4.480 0.000 0.000 0.261 65 M C 2.324 178.595 176.300 -0.048 0.000 1.067 65 M CA 2.171 57.440 55.300 -0.052 0.000 1.116 65 M CB -0.444 32.119 32.600 -0.061 0.000 1.348 65 M HN 0.423 nan 8.290 nan 0.000 0.407 66 K N 0.888 121.263 120.400 -0.041 0.000 2.103 66 K HA -0.184 4.136 4.320 0.000 0.000 0.207 66 K C 1.617 178.177 176.600 -0.066 0.000 1.048 66 K CA 1.680 57.922 56.287 -0.076 0.000 0.930 66 K CB 0.079 32.494 32.500 -0.141 0.000 0.716 66 K HN 0.451 nan 8.250 nan 0.000 0.444 67 E N 0.105 120.280 120.200 -0.041 0.000 2.028 67 E HA -0.178 4.172 4.350 0.000 0.000 0.190 67 E C 1.932 178.529 176.600 -0.004 0.000 0.984 67 E CA 0.909 57.296 56.400 -0.021 0.000 0.800 67 E CB -0.308 29.398 29.700 0.009 0.000 0.758 67 E HN 0.090 nan 8.360 nan 0.000 0.448 68 L N 1.236 122.455 121.223 -0.007 0.000 2.129 68 L HA -0.133 4.207 4.340 0.000 0.000 0.212 68 L C 2.156 179.032 176.870 0.011 0.000 1.087 68 L CA 1.323 56.167 54.840 0.005 0.000 0.757 68 L CB -0.344 41.678 42.059 -0.062 0.000 0.896 68 L HN 0.185 nan 8.230 nan 0.000 0.434 69 L N -1.403 119.809 121.223 -0.018 0.000 2.265 69 L HA -0.095 4.245 4.340 0.000 0.000 0.215 69 L C 0.824 177.696 176.870 0.002 0.000 1.117 69 L CA 0.562 55.394 54.840 -0.014 0.000 0.782 69 L CB -0.178 41.861 42.059 -0.034 0.000 0.914 69 L HN 0.230 nan 8.230 nan 0.000 0.441 70 T N -1.528 113.028 114.554 0.003 0.000 2.847 70 T HA 0.327 4.677 4.350 0.000 0.000 0.279 70 T C 0.746 175.463 174.700 0.028 0.000 0.984 70 T CA -0.040 62.064 62.100 0.007 0.000 0.988 70 T CB 1.411 70.276 68.868 -0.005 0.000 1.040 70 T HN 0.221 nan 8.240 nan 0.000 0.528 71 G N 0.208 109.022 108.800 0.024 0.000 3.678 71 G HA2 0.154 4.114 3.960 0.000 0.000 0.287 71 G HA3 0.154 4.114 3.960 0.000 0.000 0.287 71 G C 0.984 175.899 174.900 0.024 0.000 1.280 71 G CA -0.328 44.790 45.100 0.029 0.000 1.118 71 G HN 0.531 nan 8.290 nan 0.000 0.563 72 R N -0.730 119.788 120.500 0.030 0.000 2.087 72 R HA 0.271 4.611 4.340 0.000 0.000 0.216 72 R C 0.801 177.122 176.300 0.035 0.000 1.114 72 R CA -0.111 56.005 56.100 0.026 0.000 1.002 72 R CB -0.023 30.292 30.300 0.024 0.000 0.903 72 R HN 0.263 nan 8.270 nan 0.000 0.445 73 L N 1.238 122.497 121.223 0.059 0.000 2.476 73 L HA 0.124 4.464 4.340 0.000 0.000 0.264 73 L C -0.329 176.595 176.870 0.091 0.000 1.224 73 L CA -0.160 54.730 54.840 0.083 0.000 0.821 73 L CB 0.833 42.963 42.059 0.118 0.000 1.101 73 L HN -0.100 nan 8.230 nan 0.000 0.488 74 V N 1.584 121.547 119.914 0.082 0.000 2.569 74 V HA 0.327 4.447 4.120 0.000 0.000 0.301 74 V C -0.810 175.319 176.094 0.059 0.000 1.044 74 V CA -0.545 61.743 62.300 -0.020 0.000 0.874 74 V CB 1.268 33.053 31.823 -0.063 0.000 1.002 74 V HN 0.505 nan 8.190 nan 0.000 0.424 75 F N 1.901 121.848 119.950 -0.004 0.000 2.403 75 F HA 0.970 5.497 4.527 0.000 0.000 0.355 75 F C 0.415 176.216 175.800 0.003 0.000 1.119 75 F CA -0.690 57.309 58.000 -0.002 0.000 1.007 75 F CB 1.347 40.344 39.000 -0.005 0.000 1.194 75 F HN 0.588 nan 8.300 nan 0.000 0.443 76 G N 2.137 110.983 108.800 0.077 0.000 2.600 76 G HA2 0.313 4.273 3.960 0.000 0.000 0.303 76 G HA3 0.313 4.273 3.960 0.000 0.000 0.303 76 G C -0.037 174.905 174.900 0.069 0.000 1.253 76 G CA -0.628 44.489 45.100 0.028 0.000 0.974 76 G HN 0.571 nan 8.290 nan 0.000 0.483 77 E N -0.382 119.847 120.200 0.049 0.000 2.152 77 E HA -0.037 4.313 4.350 0.000 0.000 0.192 77 E C 0.039 176.661 176.600 0.036 0.000 0.983 77 E CA 0.766 57.196 56.400 0.049 0.000 0.818 77 E CB 0.243 29.966 29.700 0.039 0.000 0.758 77 E HN 0.380 nan 8.360 nan 0.000 0.467 78 N N 0.152 118.867 118.700 0.024 0.000 2.732 78 N HA 0.073 4.813 4.740 0.000 0.000 0.235 78 N C 0.123 175.639 175.510 0.011 0.000 1.466 78 N CA 0.044 53.104 53.050 0.018 0.000 0.751 78 N CB 0.886 39.381 38.487 0.014 0.000 1.317 78 N HN 0.010 nan 8.380 nan 0.000 0.525 79 L N 0.237 121.468 121.223 0.013 0.000 2.062 79 L HA 0.259 4.599 4.340 0.000 0.000 0.202 79 L C 0.214 177.087 176.870 0.005 0.000 1.079 79 L CA 1.198 56.041 54.840 0.005 0.000 0.755 79 L CB 0.380 42.444 42.059 0.009 0.000 0.913 79 L HN 0.040 nan 8.230 nan 0.000 0.445 80 V N -0.045 119.875 119.914 0.011 0.000 2.531 80 V HA 0.349 4.469 4.120 0.000 0.000 0.301 80 V C -2.199 173.903 176.094 0.012 0.000 1.034 80 V CA -1.660 60.645 62.300 0.009 0.000 0.865 80 V CB 1.108 32.936 31.823 0.009 0.000 0.995 80 V HN 0.124 nan 8.190 nan 0.000 0.424 81 P HA -0.057 nan 4.420 nan 0.000 0.257 81 P C 1.101 178.410 177.300 0.015 0.000 1.153 81 P CA 0.490 63.597 63.100 0.012 0.000 0.762 81 P CB 0.383 32.089 31.700 0.009 0.000 0.743 82 E N 2.743 122.953 120.200 0.016 0.000 2.160 82 E HA -0.426 3.924 4.350 0.000 0.000 0.237 82 E C 1.320 177.933 176.600 0.021 0.000 1.069 82 E CA 1.930 58.341 56.400 0.019 0.000 0.950 82 E CB -0.808 28.901 29.700 0.016 0.000 0.832 82 E HN 0.509 nan 8.360 nan 0.000 0.496 83 D N 0.477 120.888 120.400 0.018 0.000 2.162 83 D HA -0.079 4.561 4.640 0.000 0.000 0.203 83 D C 2.197 178.511 176.300 0.022 0.000 0.967 83 D CA 0.655 54.667 54.000 0.021 0.000 0.840 83 D CB 0.010 40.820 40.800 0.017 0.000 0.972 83 D HN 0.165 nan 8.370 nan 0.000 0.482 84 R N 0.397 120.908 120.500 0.018 0.000 2.200 84 R HA -0.107 4.233 4.340 0.000 0.000 0.234 84 R C 2.466 178.777 176.300 0.019 0.000 1.127 84 R CA 0.409 56.520 56.100 0.017 0.000 0.989 84 R CB -0.240 30.068 30.300 0.013 0.000 0.869 84 R HN 0.280 nan 8.270 nan 0.000 0.459 85 L N 1.556 122.792 121.223 0.021 0.000 1.988 85 L HA -0.264 4.076 4.340 0.000 0.000 0.207 85 L C 2.655 179.542 176.870 0.028 0.000 1.071 85 L CA 1.703 56.553 54.840 0.018 0.000 0.744 85 L CB -0.424 41.647 42.059 0.020 0.000 0.893 85 L HN 0.206 nan 8.230 nan 0.000 0.433 86 Q N -0.030 119.806 119.800 0.059 0.000 2.242 86 Q HA -0.350 3.990 4.340 0.000 0.000 0.211 86 Q C 2.116 178.164 176.000 0.080 0.000 0.992 86 Q CA 2.338 58.204 55.803 0.104 0.000 0.889 86 Q CB -0.661 28.130 28.738 0.089 0.000 0.913 86 Q HN 0.576 nan 8.270 nan 0.000 0.422 87 K N 0.915 121.344 120.400 0.048 0.000 2.001 87 K HA -0.170 4.150 4.320 0.000 0.000 0.208 87 K C 1.899 178.518 176.600 0.032 0.000 1.048 87 K CA 1.691 58.001 56.287 0.039 0.000 0.932 87 K CB 0.044 32.560 32.500 0.027 0.000 0.715 87 K HN 0.348 nan 8.250 nan 0.000 0.437 88 E N -0.073 120.139 120.200 0.020 0.000 2.285 88 E HA -0.132 4.218 4.350 0.000 0.000 0.194 88 E C 1.867 178.474 176.600 0.011 0.000 0.997 88 E CA 0.653 57.061 56.400 0.013 0.000 0.845 88 E CB 0.075 29.779 29.700 0.007 0.000 0.782 88 E HN 0.241 nan 8.360 nan 0.000 0.491 89 M N 0.853 120.439 119.600 -0.024 0.000 2.200 89 M HA -0.129 4.351 4.480 0.000 0.000 0.265 89 M C 1.585 177.905 176.300 0.033 0.000 1.066 89 M CA 1.471 56.706 55.300 -0.108 0.000 1.127 89 M CB 0.216 32.504 32.600 -0.519 0.000 1.379 89 M HN -0.020 nan 8.290 nan 0.000 0.420 90 E N -0.659 119.596 120.200 0.091 0.000 2.077 90 E HA -0.226 4.124 4.350 0.000 0.000 0.193 90 E C 2.111 178.763 176.600 0.086 0.000 0.989 90 E CA 1.250 57.725 56.400 0.126 0.000 0.800 90 E CB -0.175 29.583 29.700 0.097 0.000 0.746 90 E HN 0.503 nan 8.360 nan 0.000 0.452 91 R N 0.440 120.971 120.500 0.052 0.000 2.080 91 R HA -0.128 4.212 4.340 0.000 0.000 0.236 91 R C 2.421 178.723 176.300 0.003 0.000 1.137 91 R CA 1.284 57.399 56.100 0.025 0.000 0.943 91 R CB -0.320 29.987 30.300 0.012 0.000 0.846 91 R HN 0.196 nan 8.270 nan 0.000 0.431 92 L N -1.157 120.067 121.223 0.001 0.000 2.341 92 L HA 0.015 4.355 4.340 0.000 0.000 0.214 92 L C 0.158 176.870 176.870 -0.264 0.000 1.115 92 L CA 0.390 55.160 54.840 -0.117 0.000 0.820 92 L CB 0.109 42.101 42.059 -0.112 0.000 0.944 92 L HN 0.116 nan 8.230 nan 0.000 0.452 93 Y N -0.481 119.818 120.300 -0.003 0.000 2.402 93 Y HA 0.271 4.821 4.550 -0.000 0.000 0.332 93 Y C -1.567 174.362 175.900 0.048 0.000 0.960 93 Y CA -1.920 56.196 58.100 0.026 0.000 1.228 93 Y CB 1.025 39.504 38.460 0.031 0.000 1.120 93 Y HN -0.204 nan 8.280 nan 0.000 0.491 94 P HA -0.159 nan 4.420 nan 0.000 0.214 94 P C -0.130 177.221 177.300 0.085 0.000 1.163 94 P CA 1.273 64.418 63.100 0.075 0.000 0.883 94 P CB 0.245 31.969 31.700 0.039 0.000 0.788 95 V N 1.741 121.714 119.914 0.099 0.000 2.425 95 V HA -0.001 4.119 4.120 0.000 0.000 0.276 95 V C 0.765 176.909 176.094 0.083 0.000 1.017 95 V CA 0.731 63.080 62.300 0.082 0.000 1.062 95 V CB -0.393 31.483 31.823 0.088 0.000 0.997 95 V HN 0.105 nan 8.190 nan 0.000 0.476 96 E N 0.000 120.236 120.200 0.061 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.432 56.400 0.053 0.000 0.976 96 E CB 0.000 29.732 29.700 0.054 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440