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 3c1v_1_A DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 C N 2.047 121.355 119.300 0.014 0.000 2.492 3 C HA 0.500 4.961 4.460 0.001 0.000 0.284 3 C C -1.430 173.570 174.990 0.018 0.000 1.082 3 C CA -0.729 58.297 59.018 0.014 0.000 1.555 3 C CB 0.361 28.109 27.740 0.013 0.000 1.798 3 C HN 0.449 nan 8.230 nan 0.000 0.413 4 P HA -0.145 nan 4.420 nan 0.000 0.218 4 P C 1.677 178.990 177.300 0.021 0.000 1.148 4 P CA 0.860 63.973 63.100 0.022 0.000 0.822 4 P CB 0.217 31.930 31.700 0.022 0.000 0.784 5 L N -0.038 121.195 121.223 0.016 0.000 2.109 5 L HA -0.097 4.243 4.340 0.001 0.000 0.207 5 L C 2.042 178.924 176.870 0.020 0.000 1.086 5 L CA 1.839 56.687 54.840 0.013 0.000 0.760 5 L CB -1.079 40.982 42.059 0.004 0.000 0.910 5 L HN -0.062 nan 8.230 nan 0.000 0.437 6 E N -0.691 119.521 120.200 0.021 0.000 2.106 6 E HA -0.215 4.135 4.350 0.001 0.000 0.192 6 E C 2.074 178.696 176.600 0.036 0.000 0.984 6 E CA 1.031 57.447 56.400 0.027 0.000 0.806 6 E CB -0.034 29.679 29.700 0.022 0.000 0.750 6 E HN 0.490 nan 8.360 nan 0.000 0.458 7 K N 0.600 121.021 120.400 0.034 0.000 2.057 7 K HA -0.101 4.220 4.320 0.001 0.000 0.207 7 K C 2.224 178.855 176.600 0.051 0.000 1.049 7 K CA 0.991 57.302 56.287 0.041 0.000 0.931 7 K CB -0.122 32.400 32.500 0.035 0.000 0.714 7 K HN 0.030 nan 8.250 nan 0.000 0.440 8 A N 1.562 124.409 122.820 0.045 0.000 1.908 8 A HA -0.154 4.166 4.320 0.001 0.000 0.218 8 A C 2.139 179.763 177.584 0.067 0.000 1.181 8 A CA 1.320 53.386 52.037 0.049 0.000 0.627 8 A CB -0.655 18.362 19.000 0.029 0.000 0.818 8 A HN 0.158 nan 8.150 nan 0.000 0.445 9 L N -0.549 120.713 121.223 0.065 0.000 2.046 9 L HA -0.193 4.148 4.340 0.001 0.000 0.208 9 L C 2.078 179.026 176.870 0.130 0.000 1.077 9 L CA 1.413 56.308 54.840 0.092 0.000 0.747 9 L CB -0.607 41.497 42.059 0.075 0.000 0.896 9 L HN 0.292 nan 8.230 nan 0.000 0.432 10 D N -0.415 120.047 120.400 0.103 0.000 2.144 10 D HA -0.144 4.496 4.640 0.001 0.000 0.199 10 D C 2.334 178.719 176.300 0.141 0.000 0.984 10 D CA 1.083 55.149 54.000 0.109 0.000 0.834 10 D CB -0.121 40.722 40.800 0.073 0.000 0.955 10 D HN 0.102 nan 8.370 nan 0.000 0.465 11 V N 0.862 120.856 119.914 0.133 0.000 2.358 11 V HA -0.244 3.876 4.120 0.001 0.000 0.246 11 V C 2.516 178.746 176.094 0.226 0.000 1.047 11 V CA 1.299 63.691 62.300 0.153 0.000 1.035 11 V CB -0.390 31.503 31.823 0.118 0.000 0.658 11 V HN 0.189 nan 8.190 nan 0.000 0.452 12 M N -0.671 119.070 119.600 0.235 0.000 2.080 12 M HA -0.182 4.299 4.480 0.001 0.000 0.260 12 M C 2.176 178.804 176.300 0.547 0.000 1.068 12 M CA 1.762 57.268 55.300 0.344 0.000 1.109 12 M CB -0.539 32.196 32.600 0.226 0.000 1.342 12 M HN 0.231 nan 8.290 nan 0.000 0.405 13 V N 0.035 120.232 119.914 0.472 0.000 2.270 13 V HA -0.248 3.872 4.120 0.001 0.000 0.245 13 V C 2.524 178.908 176.094 0.484 0.000 1.043 13 V CA 2.184 64.792 62.300 0.513 0.000 1.014 13 V CB -1.017 30.966 31.823 0.267 0.000 0.645 13 V HN 0.626 nan 8.190 nan 0.000 0.447 14 S N -0.330 115.565 115.700 0.326 0.000 2.383 14 S HA -0.216 4.254 4.470 0.001 0.000 0.227 14 S C 1.918 176.683 174.600 0.274 0.000 1.026 14 S CA 1.896 60.252 58.200 0.259 0.000 0.981 14 S CB -0.878 62.412 63.200 0.151 0.000 0.818 14 S HN 0.578 nan 8.310 nan 0.000 0.472 15 T N 1.677 116.415 114.554 0.305 0.000 2.788 15 T HA 0.005 4.355 4.350 0.001 0.000 0.268 15 T C 1.242 176.129 174.700 0.312 0.000 1.044 15 T CA 1.350 63.641 62.100 0.319 0.000 1.139 15 T CB -0.610 68.474 68.868 0.361 0.000 0.867 15 T HN 0.470 nan 8.240 nan 0.000 0.454 16 F N 1.760 121.751 119.950 0.068 0.000 2.069 16 F HA -0.194 4.334 4.527 0.001 0.000 0.298 16 F C 2.296 178.026 175.800 -0.116 0.000 1.113 16 F CA 1.675 59.522 58.000 -0.256 0.000 1.214 16 F CB -0.461 38.275 39.000 -0.441 0.000 0.978 16 F HN 0.246 nan 8.300 nan 0.000 0.474 17 H N -0.424 118.735 119.070 0.149 0.000 2.457 17 H HA -0.107 4.450 4.556 0.001 0.000 0.294 17 H C 2.161 177.413 175.328 -0.125 0.000 1.064 17 H CA 1.594 57.645 56.048 0.005 0.000 1.330 17 H CB -0.259 29.557 29.762 0.091 0.000 1.395 17 H HN 0.240 nan 8.280 nan 0.000 0.541 18 K N -0.032 120.356 120.400 -0.021 0.000 2.160 18 K HA -0.215 4.106 4.320 0.001 0.000 0.206 18 K C 0.672 176.935 176.600 -0.563 0.000 1.047 18 K CA 1.708 57.822 56.287 -0.289 0.000 0.930 18 K CB 0.054 32.351 32.500 -0.337 0.000 0.720 18 K HN 0.393 nan 8.250 nan 0.000 0.450 19 Y N -1.235 118.969 120.300 -0.161 0.000 2.581 19 Y HA 0.042 4.592 4.550 0.000 0.000 0.271 19 Y C 2.516 178.236 175.900 -0.299 0.000 1.100 19 Y CA 0.358 58.336 58.100 -0.203 0.000 1.281 19 Y CB 0.172 38.521 38.460 -0.185 0.000 1.237 19 Y HN 0.129 nan 8.280 nan 0.000 0.514 20 S N -0.328 115.154 115.700 -0.363 0.000 2.419 20 S HA -0.088 4.382 4.470 0.001 0.000 0.233 20 S C 2.024 176.451 174.600 -0.289 0.000 1.016 20 S CA 1.197 59.108 58.200 -0.481 0.000 0.974 20 S CB -0.835 61.771 63.200 -0.990 0.000 0.786 20 S HN 0.401 nan 8.310 nan 0.000 0.492 21 G N 0.778 109.440 108.800 -0.230 0.000 2.985 21 G HA2 0.149 4.110 3.960 0.001 0.000 0.209 21 G HA3 0.149 4.110 3.960 0.001 0.000 0.209 21 G C 1.327 176.136 174.900 -0.153 0.000 1.165 21 G CA -0.206 44.778 45.100 -0.194 0.000 0.776 21 G HN 0.517 nan 8.290 nan 0.000 0.541 22 K N -0.068 120.251 120.400 -0.135 0.000 2.116 22 K HA 0.084 4.404 4.320 0.001 0.000 0.203 22 K C 0.292 176.840 176.600 -0.086 0.000 1.052 22 K CA 0.754 56.981 56.287 -0.101 0.000 0.952 22 K CB 0.222 32.676 32.500 -0.077 0.000 0.729 22 K HN 0.339 nan 8.250 nan 0.000 0.446 23 E N -1.006 119.140 120.200 -0.090 0.000 2.331 23 E HA 0.328 4.679 4.350 0.001 0.000 0.275 23 E C -0.178 176.377 176.600 -0.075 0.000 0.895 23 E CA -0.445 55.911 56.400 -0.073 0.000 0.753 23 E CB 2.153 31.816 29.700 -0.061 0.000 1.216 23 E HN 0.185 nan 8.360 nan 0.000 0.434 24 G N 2.992 111.757 108.800 -0.058 0.000 2.652 24 G HA2 -0.337 3.623 3.960 0.001 0.000 0.318 24 G HA3 -0.337 3.623 3.960 0.001 0.000 0.318 24 G C -0.037 174.829 174.900 -0.057 0.000 1.295 24 G CA 0.383 45.456 45.100 -0.045 0.000 0.999 24 G HN 0.694 nan 8.290 nan 0.000 0.548 25 D N 1.370 121.751 120.400 -0.031 0.000 2.502 25 D HA 0.091 4.731 4.640 0.001 0.000 0.249 25 D C 1.691 177.930 176.300 -0.102 0.000 1.188 25 D CA 0.372 54.362 54.000 -0.017 0.000 0.890 25 D CB 0.452 41.285 40.800 0.055 0.000 1.140 25 D HN 0.485 nan 8.370 nan 0.000 0.505 26 K N 2.888 123.135 120.400 -0.256 0.000 2.439 26 K HA -0.068 4.253 4.320 0.001 0.000 0.197 26 K C 0.939 177.240 176.600 -0.498 0.000 1.041 26 K CA 0.669 56.683 56.287 -0.455 0.000 0.970 26 K CB 0.185 32.283 32.500 -0.669 0.000 0.773 26 K HN 0.457 nan 8.250 nan 0.000 0.479 27 F N 0.831 120.824 119.950 0.071 0.000 2.653 27 F HA 0.229 4.757 4.527 0.001 0.000 0.304 27 F C 0.134 176.088 175.800 0.257 0.000 1.092 27 F CA -0.447 57.657 58.000 0.173 0.000 1.279 27 F CB 0.544 39.642 39.000 0.163 0.000 1.044 27 F HN -0.297 nan 8.300 nan 0.000 0.564 28 K N 1.005 121.524 120.400 0.198 0.000 2.469 28 K HA 0.568 4.889 4.320 0.001 0.000 0.254 28 K C -1.121 175.443 176.600 -0.059 0.000 0.939 28 K CA -0.793 55.598 56.287 0.173 0.000 0.812 28 K CB 2.917 35.510 32.500 0.155 0.000 1.301 28 K HN -0.069 nan 8.250 nan 0.000 0.433 29 L N 3.592 124.769 121.223 -0.077 0.000 2.265 29 L HA 0.226 4.566 4.340 0.001 0.000 0.288 29 L C 0.385 177.218 176.870 -0.062 0.000 1.058 29 L CA -0.764 53.989 54.840 -0.144 0.000 0.809 29 L CB 0.247 42.210 42.059 -0.160 0.000 1.179 29 L HN 0.689 nan 8.230 nan 0.000 0.429 30 N N 2.444 121.101 118.700 -0.073 0.000 2.366 30 N HA 0.069 4.809 4.740 0.001 0.000 0.277 30 N C 0.718 176.181 175.510 -0.077 0.000 1.275 30 N CA -0.669 52.347 53.050 -0.056 0.000 0.964 30 N CB 0.549 39.005 38.487 -0.051 0.000 1.167 30 N HN 0.321 nan 8.380 nan 0.000 0.568 31 K N -0.201 120.155 120.400 -0.073 0.000 2.044 31 K HA -0.147 4.174 4.320 0.001 0.000 0.210 31 K C 1.948 178.438 176.600 -0.184 0.000 1.049 31 K CA 1.842 58.066 56.287 -0.105 0.000 0.927 31 K CB -0.940 31.514 32.500 -0.077 0.000 0.713 31 K HN 0.533 nan 8.250 nan 0.000 0.443 32 S N -0.071 115.537 115.700 -0.152 0.000 2.368 32 S HA -0.157 4.314 4.470 0.001 0.000 0.225 32 S C 1.717 176.217 174.600 -0.165 0.000 1.030 32 S CA 1.656 59.756 58.200 -0.167 0.000 0.999 32 S CB -0.298 62.838 63.200 -0.106 0.000 0.844 32 S HN 0.480 nan 8.310 nan 0.000 0.459 33 E N 0.224 120.349 120.200 -0.125 0.000 2.072 33 E HA -0.081 4.269 4.350 0.001 0.000 0.190 33 E C 2.075 178.577 176.600 -0.164 0.000 0.982 33 E CA 1.066 57.408 56.400 -0.097 0.000 0.803 33 E CB -0.259 29.388 29.700 -0.090 0.000 0.755 33 E HN 0.390 nan 8.360 nan 0.000 0.453 34 L N 1.877 123.001 121.223 -0.166 0.000 2.046 34 L HA -0.211 4.129 4.340 0.001 0.000 0.208 34 L C 2.269 179.027 176.870 -0.187 0.000 1.077 34 L CA 1.833 56.586 54.840 -0.144 0.000 0.747 34 L CB -0.243 41.763 42.059 -0.089 0.000 0.896 34 L HN -0.071 nan 8.230 nan 0.000 0.432 35 K N -0.581 119.584 120.400 -0.391 0.000 2.032 35 K HA -0.275 4.046 4.320 0.001 0.000 0.209 35 K C 2.176 178.598 176.600 -0.296 0.000 1.048 35 K CA 2.055 57.931 56.287 -0.685 0.000 0.927 35 K CB -0.245 31.683 32.500 -0.952 0.000 0.712 35 K HN 0.506 nan 8.250 nan 0.000 0.441 36 E N 0.523 120.566 120.200 -0.262 0.000 2.072 36 E HA -0.178 4.173 4.350 0.001 0.000 0.191 36 E C 2.176 178.480 176.600 -0.494 0.000 0.985 36 E CA 0.823 57.089 56.400 -0.223 0.000 0.801 36 E CB -0.042 29.627 29.700 -0.052 0.000 0.750 36 E HN 0.359 nan 8.360 nan 0.000 0.452 37 L N 0.659 121.418 121.223 -0.774 0.000 1.994 37 L HA -0.215 4.125 4.340 0.001 0.000 0.208 37 L C 2.333 179.041 176.870 -0.270 0.000 1.071 37 L CA 0.972 55.274 54.840 -0.897 0.000 0.745 37 L CB -0.189 41.534 42.059 -0.560 0.000 0.892 37 L HN 0.251 nan 8.230 nan 0.000 0.431 38 L N -0.242 120.950 121.223 -0.051 0.000 2.017 38 L HA -0.206 4.135 4.340 0.001 0.000 0.208 38 L C 2.810 179.766 176.870 0.143 0.000 1.073 38 L CA 2.538 57.469 54.840 0.151 0.000 0.745 38 L CB -1.775 40.489 42.059 0.342 0.000 0.894 38 L HN 0.543 nan 8.230 nan 0.000 0.432 39 T N -3.074 111.554 114.554 0.123 0.000 2.777 39 T HA -0.172 4.179 4.350 0.001 0.000 0.266 39 T C 2.037 176.780 174.700 0.070 0.000 1.040 39 T CA 0.745 62.917 62.100 0.120 0.000 1.141 39 T CB -0.172 68.766 68.868 0.118 0.000 0.868 39 T HN 0.250 nan 8.240 nan 0.000 0.444 40 R N 0.532 121.047 120.500 0.024 0.000 2.112 40 R HA 0.141 4.482 4.340 0.001 0.000 0.216 40 R C 2.354 178.700 176.300 0.076 0.000 1.080 40 R CA 0.947 57.082 56.100 0.059 0.000 0.996 40 R CB 0.110 30.473 30.300 0.104 0.000 0.902 40 R HN 0.465 nan 8.270 nan 0.000 0.449 41 E N -0.102 120.129 120.200 0.051 0.000 2.372 41 E HA 0.115 4.465 4.350 0.001 0.000 0.201 41 E C 0.650 177.304 176.600 0.091 0.000 0.938 41 E CA 0.403 56.858 56.400 0.092 0.000 0.944 41 E CB 0.748 30.519 29.700 0.119 0.000 0.937 41 E HN 0.190 nan 8.360 nan 0.000 0.495 42 L N 2.498 123.779 121.223 0.097 0.000 2.913 42 L HA 0.210 4.551 4.340 0.001 0.000 0.283 42 L C -1.748 175.214 176.870 0.153 0.000 1.336 42 L CA -0.960 53.951 54.840 0.118 0.000 0.815 42 L CB 1.181 43.313 42.059 0.122 0.000 1.188 42 L HN -0.127 nan 8.230 nan 0.000 0.551 43 P HA -0.098 nan 4.420 nan 0.000 0.220 43 P C 1.299 178.653 177.300 0.091 0.000 1.148 43 P CA 1.069 64.230 63.100 0.102 0.000 0.803 43 P CB 0.405 32.149 31.700 0.072 0.000 0.782 44 S N -0.910 114.843 115.700 0.089 0.000 2.423 44 S HA -0.096 4.374 4.470 0.001 0.000 0.231 44 S C 1.527 176.174 174.600 0.078 0.000 1.014 44 S CA 0.580 58.817 58.200 0.061 0.000 0.965 44 S CB -1.014 62.215 63.200 0.048 0.000 0.785 44 S HN 0.118 nan 8.310 nan 0.000 0.495 45 F N 2.253 122.205 119.950 0.005 0.000 2.039 45 F HA 0.033 4.560 4.527 0.001 0.000 0.294 45 F C 1.765 177.569 175.800 0.007 0.000 1.130 45 F CA 1.394 59.402 58.000 0.014 0.000 1.189 45 F CB -0.375 38.663 39.000 0.062 0.000 0.983 45 F HN 0.053 nan 8.300 nan 0.000 0.471 46 L N -0.377 120.847 121.223 0.001 0.000 2.313 46 L HA 0.126 4.466 4.340 0.001 0.000 0.214 46 L C 1.993 178.772 176.870 -0.153 0.000 1.119 46 L CA 0.566 55.303 54.840 -0.172 0.000 0.809 46 L CB -1.264 40.742 42.059 -0.087 0.000 0.933 46 L HN 0.570 nan 8.230 nan 0.000 0.449 47 G N 1.016 109.774 108.800 -0.071 0.000 2.634 47 G HA2 -0.429 3.532 3.960 0.001 0.000 0.318 47 G HA3 -0.429 3.532 3.960 0.001 0.000 0.318 47 G C 0.862 175.733 174.900 -0.048 0.000 1.207 47 G CA 0.720 45.785 45.100 -0.058 0.000 0.987 47 G HN 0.332 nan 8.290 nan 0.000 0.547 48 K N 0.823 121.185 120.400 -0.063 0.000 2.426 48 K HA 0.130 4.450 4.320 0.001 0.000 0.193 48 K C 0.993 177.553 176.600 -0.066 0.000 1.028 48 K CA 0.007 56.265 56.287 -0.048 0.000 1.047 48 K CB 0.188 32.663 32.500 -0.043 0.000 0.821 48 K HN 0.098 nan 8.250 nan 0.000 0.513 49 R N 1.934 122.365 120.500 -0.114 0.000 4.138 49 R HA 0.031 4.372 4.340 0.001 0.000 0.206 49 R C 0.541 176.690 176.300 -0.253 0.000 1.667 49 R CA 0.318 56.320 56.100 -0.162 0.000 1.481 49 R CB -0.579 29.605 30.300 -0.195 0.000 1.388 49 R HN 0.179 nan 8.270 nan 0.000 0.776 50 T N -3.485 110.991 114.554 -0.131 0.000 3.134 50 T HA 0.030 4.380 4.350 0.001 0.000 0.260 50 T C 0.503 175.287 174.700 0.140 0.000 1.027 50 T CA -0.671 61.410 62.100 -0.032 0.000 0.913 50 T CB 0.147 69.109 68.868 0.157 0.000 1.046 50 T HN 0.331 nan 8.240 nan 0.000 0.553 51 D N 1.274 121.683 120.400 0.015 0.000 2.371 51 D HA 0.065 4.705 4.640 0.001 0.000 0.242 51 D C 0.629 177.027 176.300 0.164 0.000 1.218 51 D CA -0.572 53.477 54.000 0.082 0.000 0.945 51 D CB 1.338 42.149 40.800 0.018 0.000 1.137 51 D HN -0.096 nan 8.370 nan 0.000 0.464 52 E N 0.382 120.675 120.200 0.155 0.000 2.110 52 E HA -0.149 4.202 4.350 0.001 0.000 0.193 52 E C 1.958 178.631 176.600 0.122 0.000 0.988 52 E CA 1.206 57.708 56.400 0.170 0.000 0.804 52 E CB -0.468 29.289 29.700 0.095 0.000 0.745 52 E HN 0.653 nan 8.360 nan 0.000 0.458 53 A N 1.471 124.326 122.820 0.057 0.000 1.902 53 A HA -0.081 4.239 4.320 0.001 0.000 0.217 53 A C 2.433 180.016 177.584 -0.000 0.000 1.181 53 A CA 2.002 54.054 52.037 0.025 0.000 0.623 53 A CB -0.550 18.453 19.000 0.005 0.000 0.818 53 A HN 0.269 nan 8.150 nan 0.000 0.443 54 A N -1.157 121.629 122.820 -0.057 0.000 1.902 54 A HA -0.029 4.291 4.320 0.001 0.000 0.217 54 A C 2.015 179.505 177.584 -0.157 0.000 1.181 54 A CA 1.459 53.401 52.037 -0.158 0.000 0.623 54 A CB -0.774 18.047 19.000 -0.299 0.000 0.818 54 A HN 0.504 nan 8.150 nan 0.000 0.443 55 F N -0.676 119.276 119.950 0.003 0.000 2.234 55 F HA -0.157 4.369 4.527 -0.000 0.000 0.299 55 F C 2.657 178.448 175.800 -0.016 0.000 1.087 55 F CA 1.417 59.414 58.000 -0.006 0.000 1.340 55 F CB -0.056 38.938 39.000 -0.011 0.000 1.031 55 F HN 0.266 nan 8.300 nan 0.000 0.500 56 Q N 1.228 121.122 119.800 0.156 0.000 2.079 56 Q HA -0.196 4.145 4.340 0.001 0.000 0.200 56 Q C 2.005 178.035 176.000 0.050 0.000 0.974 56 Q CA 1.609 57.462 55.803 0.084 0.000 0.840 56 Q CB -0.225 28.549 28.738 0.059 0.000 0.898 56 Q HN 0.074 nan 8.270 nan 0.000 0.430 57 K N -0.173 120.246 120.400 0.032 0.000 2.057 57 K HA -0.107 4.213 4.320 0.001 0.000 0.207 57 K C 1.865 178.476 176.600 0.018 0.000 1.049 57 K CA 1.253 57.550 56.287 0.017 0.000 0.931 57 K CB -0.790 31.711 32.500 0.001 0.000 0.714 57 K HN 0.313 nan 8.250 nan 0.000 0.440 58 L N 0.233 121.467 121.223 0.019 0.000 2.017 58 L HA -0.079 4.261 4.340 0.001 0.000 0.208 58 L C 2.280 179.130 176.870 -0.034 0.000 1.073 58 L CA 1.975 56.815 54.840 0.000 0.000 0.745 58 L CB -0.654 41.411 42.059 0.010 0.000 0.894 58 L HN 0.354 nan 8.230 nan 0.000 0.432 59 M N -0.593 119.013 119.600 0.010 0.000 2.080 59 M HA -0.205 4.276 4.480 0.001 0.000 0.260 59 M C 2.520 178.816 176.300 -0.006 0.000 1.068 59 M CA 2.328 57.626 55.300 -0.004 0.000 1.109 59 M CB -0.779 31.835 32.600 0.023 0.000 1.342 59 M HN 0.523 nan 8.290 nan 0.000 0.405 60 S N -0.175 115.529 115.700 0.007 0.000 2.382 60 S HA -0.123 4.348 4.470 0.001 0.000 0.228 60 S C 1.814 176.418 174.600 0.007 0.000 1.027 60 S CA 1.463 59.668 58.200 0.009 0.000 0.991 60 S CB -0.990 62.218 63.200 0.014 0.000 0.823 60 S HN 0.566 nan 8.310 nan 0.000 0.469 61 N N 1.684 120.387 118.700 0.004 0.000 2.142 61 N HA 0.067 4.807 4.740 0.001 0.000 0.186 61 N C 1.403 176.913 175.510 0.000 0.000 1.023 61 N CA 0.995 54.052 53.050 0.012 0.000 0.852 61 N CB -0.586 37.919 38.487 0.030 0.000 0.998 61 N HN 0.306 nan 8.380 nan 0.000 0.424 62 L N 0.424 121.624 121.223 -0.038 0.000 2.249 62 L HA 0.045 4.386 4.340 0.001 0.000 0.207 62 L C 0.451 177.317 176.870 -0.006 0.000 1.090 62 L CA 0.752 55.562 54.840 -0.049 0.000 0.802 62 L CB -0.554 41.411 42.059 -0.156 0.000 0.947 62 L HN -0.003 nan 8.230 nan 0.000 0.453 63 D N -1.165 119.234 120.400 -0.001 0.000 2.608 63 D HA 0.037 4.678 4.640 0.001 0.000 0.224 63 D C 1.221 177.532 176.300 0.019 0.000 1.123 63 D CA 0.236 54.246 54.000 0.016 0.000 1.030 63 D CB 0.364 41.172 40.800 0.015 0.000 1.093 63 D HN -0.023 nan 8.370 nan 0.000 0.497 64 S N 1.827 117.540 115.700 0.022 0.000 2.402 64 S HA -0.167 4.303 4.470 0.001 0.000 0.229 64 S C 1.664 176.277 174.600 0.021 0.000 1.021 64 S CA 0.864 59.077 58.200 0.021 0.000 0.974 64 S CB -0.178 63.035 63.200 0.021 0.000 0.800 64 S HN 0.681 nan 8.310 nan 0.000 0.484 65 N N 1.066 119.781 118.700 0.025 0.000 2.398 65 N HA -0.015 4.725 4.740 0.001 0.000 0.188 65 N C -0.128 175.396 175.510 0.023 0.000 1.122 65 N CA 0.101 53.166 53.050 0.024 0.000 0.866 65 N CB -0.440 38.065 38.487 0.029 0.000 0.970 65 N HN 0.231 nan 8.380 nan 0.000 0.462 66 R N 0.292 120.805 120.500 0.022 0.000 3.422 66 R HA -0.137 4.203 4.340 0.001 0.000 0.267 66 R C -0.831 175.482 176.300 0.021 0.000 1.074 66 R CA 1.058 57.170 56.100 0.020 0.000 0.718 66 R CB -2.011 28.299 30.300 0.016 0.000 1.157 66 R HN 0.537 nan 8.270 nan 0.000 0.440 67 D N -0.718 119.697 120.400 0.026 0.000 2.368 67 D HA 0.046 4.686 4.640 0.001 0.000 0.218 67 D C 0.303 176.619 176.300 0.026 0.000 1.112 67 D CA -0.388 53.629 54.000 0.028 0.000 0.834 67 D CB 0.117 40.939 40.800 0.035 0.000 0.953 67 D HN 0.288 nan 8.370 nan 0.000 0.505 68 N N -0.135 118.578 118.700 0.022 0.000 2.909 68 N HA -0.171 4.569 4.740 0.001 0.000 0.242 68 N C -0.592 174.928 175.510 0.016 0.000 0.975 68 N CA 1.133 54.192 53.050 0.016 0.000 0.921 68 N CB -0.960 37.534 38.487 0.012 0.000 1.112 68 N HN 0.580 nan 8.380 nan 0.000 0.581 69 E N -0.506 119.711 120.200 0.028 0.000 2.433 69 E HA 0.577 4.927 4.350 0.001 0.000 0.273 69 E C -0.698 175.937 176.600 0.058 0.000 0.950 69 E CA -0.857 55.563 56.400 0.034 0.000 0.796 69 E CB 2.404 32.129 29.700 0.042 0.000 1.330 69 E HN -0.127 nan 8.360 nan 0.000 0.455 70 V N 2.674 122.634 119.914 0.078 0.000 2.328 70 V HA 0.116 4.237 4.120 0.001 0.000 0.278 70 V C -0.321 175.927 176.094 0.257 0.000 1.021 70 V CA -0.631 61.749 62.300 0.133 0.000 0.838 70 V CB 0.654 32.549 31.823 0.119 0.000 0.999 70 V HN 0.663 nan 8.190 nan 0.000 0.447 71 D N 2.882 123.420 120.400 0.230 0.000 2.433 71 D HA 0.108 4.748 4.640 0.001 0.000 0.255 71 D C 1.004 177.413 176.300 0.181 0.000 1.226 71 D CA -0.616 53.554 54.000 0.283 0.000 1.015 71 D CB 0.646 41.554 40.800 0.180 0.000 1.091 71 D HN 0.236 nan 8.370 nan 0.000 0.527 72 F N -0.556 119.257 119.950 -0.229 0.000 2.171 72 F HA -0.138 4.390 4.527 0.001 0.000 0.300 72 F C 2.432 178.137 175.800 -0.157 0.000 1.090 72 F CA 1.762 59.384 58.000 -0.630 0.000 1.293 72 F CB -0.149 38.427 39.000 -0.707 0.000 1.013 72 F HN 0.480 nan 8.300 nan 0.000 0.486 73 Q N 0.198 119.995 119.800 -0.006 0.000 2.050 73 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 73 Q C 2.069 178.038 176.000 -0.051 0.000 0.980 73 Q CA 2.134 57.920 55.803 -0.028 0.000 0.840 73 Q CB -0.208 28.549 28.738 0.032 0.000 0.898 73 Q HN 0.540 nan 8.270 nan 0.000 0.424 74 E N -0.656 119.551 120.200 0.012 0.000 2.110 74 E HA -0.216 4.134 4.350 0.001 0.000 0.193 74 E C 1.705 178.346 176.600 0.069 0.000 0.988 74 E CA 1.149 57.573 56.400 0.041 0.000 0.804 74 E CB -0.211 29.531 29.700 0.070 0.000 0.745 74 E HN 0.459 nan 8.360 nan 0.000 0.458 75 Y N 0.598 120.848 120.300 -0.085 0.000 2.181 75 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 75 Y C 2.125 177.932 175.900 -0.155 0.000 1.146 75 Y CA 1.216 59.285 58.100 -0.052 0.000 1.164 75 Y CB -0.413 38.001 38.460 -0.076 0.000 0.982 75 Y HN 0.033 nan 8.280 nan 0.000 0.515 76 C N -0.773 118.288 119.300 -0.398 0.000 2.440 76 C HA -0.133 4.328 4.460 0.001 0.000 0.278 76 C C 2.795 177.628 174.990 -0.261 0.000 1.295 76 C CA 1.067 59.823 59.018 -0.437 0.000 1.738 76 C CB -1.191 26.328 27.740 -0.368 0.000 1.987 76 C HN 0.518 nan 8.230 nan 0.000 0.492 77 V N 0.619 120.449 119.914 -0.140 0.000 2.343 77 V HA -0.230 3.890 4.120 0.001 0.000 0.247 77 V C 2.117 178.183 176.094 -0.045 0.000 1.051 77 V CA 2.309 64.567 62.300 -0.071 0.000 1.036 77 V CB -0.850 30.962 31.823 -0.017 0.000 0.654 77 V HN 0.525 nan 8.190 nan 0.000 0.451 78 F N 0.651 120.479 119.950 -0.203 0.000 2.069 78 F HA -0.181 4.346 4.527 0.001 0.000 0.298 78 F C 2.068 177.685 175.800 -0.304 0.000 1.113 78 F CA 1.656 59.516 58.000 -0.233 0.000 1.214 78 F CB -0.548 38.317 39.000 -0.225 0.000 0.978 78 F HN 0.028 nan 8.300 nan 0.000 0.474 79 L N -0.618 120.243 121.223 -0.603 0.000 2.083 79 L HA -0.230 4.110 4.340 0.001 0.000 0.209 79 L C 2.514 179.130 176.870 -0.423 0.000 1.083 79 L CA 1.435 55.875 54.840 -0.667 0.000 0.752 79 L CB -1.022 40.663 42.059 -0.624 0.000 0.899 79 L HN 0.117 nan 8.230 nan 0.000 0.433 80 S N -0.865 114.656 115.700 -0.298 0.000 2.368 80 S HA -0.186 4.285 4.470 0.001 0.000 0.225 80 S C 2.139 176.643 174.600 -0.160 0.000 1.030 80 S CA 1.402 59.487 58.200 -0.192 0.000 0.999 80 S CB -0.397 62.720 63.200 -0.138 0.000 0.844 80 S HN 0.464 nan 8.310 nan 0.000 0.459 81 C N 1.349 120.554 119.300 -0.160 0.000 2.429 81 C HA 0.009 4.470 4.460 0.001 0.000 0.277 81 C C 2.426 177.354 174.990 -0.103 0.000 1.262 81 C CA 0.290 59.254 59.018 -0.090 0.000 1.733 81 C CB -1.356 26.376 27.740 -0.014 0.000 2.010 81 C HN 0.558 nan 8.230 nan 0.000 0.483 82 I N 1.382 121.799 120.570 -0.256 0.000 2.202 82 I HA -0.195 3.975 4.170 0.001 0.000 0.242 82 I C 2.791 178.847 176.117 -0.101 0.000 1.091 82 I CA 1.605 62.786 61.300 -0.199 0.000 1.368 82 I CB -0.649 37.091 38.000 -0.434 0.000 1.058 82 I HN 0.267 nan 8.210 nan 0.000 0.410 83 A N 0.530 123.264 122.820 -0.142 0.000 1.908 83 A HA -0.282 4.038 4.320 0.001 0.000 0.218 83 A C 2.290 179.841 177.584 -0.055 0.000 1.181 83 A CA 2.041 54.022 52.037 -0.093 0.000 0.627 83 A CB -0.619 18.310 19.000 -0.119 0.000 0.818 83 A HN 0.408 nan 8.150 nan 0.000 0.445 84 M N -0.716 118.850 119.600 -0.057 0.000 2.108 84 M HA -0.095 4.386 4.480 0.001 0.000 0.261 84 M C 2.109 178.412 176.300 0.005 0.000 1.066 84 M CA 2.085 57.362 55.300 -0.038 0.000 1.107 84 M CB -0.552 32.025 32.600 -0.038 0.000 1.356 84 M HN 0.502 nan 8.290 nan 0.000 0.406 85 M N -1.046 118.584 119.600 0.050 0.000 2.086 85 M HA -0.255 4.226 4.480 0.001 0.000 0.261 85 M C 2.016 178.455 176.300 0.231 0.000 1.067 85 M CA 1.946 57.332 55.300 0.144 0.000 1.116 85 M CB -0.313 32.387 32.600 0.166 0.000 1.348 85 M HN 0.462 nan 8.290 nan 0.000 0.407 86 C N 0.428 119.821 119.300 0.156 0.000 2.425 86 C HA -0.127 4.333 4.460 0.001 0.000 0.277 86 C C 2.374 177.481 174.990 0.195 0.000 1.280 86 C CA 1.407 60.537 59.018 0.187 0.000 1.744 86 C CB -1.829 25.978 27.740 0.111 0.000 1.989 86 C HN 0.707 nan 8.230 nan 0.000 0.491 87 N N 1.288 120.031 118.700 0.072 0.000 2.149 87 N HA -0.156 4.585 4.740 0.001 0.000 0.188 87 N C 1.634 177.143 175.510 -0.003 0.000 1.019 87 N CA 1.520 54.565 53.050 -0.008 0.000 0.857 87 N CB -0.256 38.178 38.487 -0.089 0.000 0.997 87 N HN 0.449 nan 8.380 nan 0.000 0.426 88 E N -0.926 119.244 120.200 -0.050 0.000 2.265 88 E HA -0.127 4.223 4.350 0.001 0.000 0.196 88 E C 0.612 176.951 176.600 -0.435 0.000 0.996 88 E CA 0.776 57.013 56.400 -0.271 0.000 0.832 88 E CB -0.205 29.264 29.700 -0.384 0.000 0.756 88 E HN 0.581 nan 8.360 nan 0.000 0.491 89 F N -1.241 118.707 119.950 -0.002 0.000 2.661 89 F HA 0.188 4.716 4.527 0.001 0.000 0.306 89 F C 1.528 177.344 175.800 0.026 0.000 1.094 89 F CA -0.571 57.422 58.000 -0.011 0.000 1.254 89 F CB -0.091 38.911 39.000 0.005 0.000 1.040 89 F HN -0.097 nan 8.300 nan 0.000 0.562 90 F N 1.361 121.324 119.950 0.023 0.000 2.161 90 F HA -0.196 4.331 4.527 0.001 0.000 0.300 90 F C 2.266 178.063 175.800 -0.005 0.000 1.089 90 F CA 1.624 59.629 58.000 0.008 0.000 1.282 90 F CB 0.135 39.120 39.000 -0.025 0.000 1.010 90 F HN -0.097 nan 8.300 nan 0.000 0.485 91 E N -0.127 120.075 120.200 0.004 0.000 2.427 91 E HA 0.009 4.359 4.350 0.001 0.000 0.196 91 E C 1.850 178.477 176.600 0.044 0.000 1.028 91 E CA 0.863 57.237 56.400 -0.043 0.000 0.864 91 E CB -0.244 29.341 29.700 -0.191 0.000 0.813 91 E HN 0.577 nan 8.360 nan 0.000 0.514 92 G N 1.210 110.043 108.800 0.054 0.000 2.175 92 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 92 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 92 G C 0.052 175.124 174.900 0.287 0.000 0.982 92 G CA 0.449 45.637 45.100 0.146 0.000 0.641 92 G HN 0.290 nan 8.290 nan 0.000 0.527 93 F N -1.365 118.634 119.950 0.082 0.000 2.668 93 F HA 0.832 5.360 4.527 0.001 0.000 0.309 93 F C -2.764 173.023 175.800 -0.022 0.000 1.117 93 F CA -2.631 55.408 58.000 0.065 0.000 0.951 93 F CB 0.257 39.275 39.000 0.030 0.000 1.323 93 F HN 0.002 nan 8.300 nan 0.000 0.451 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 62.880 63.100 -0.366 0.000 0.800 94 P CB 0.000 31.602 31.700 -0.164 0.000 0.726