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 2egd_1_A DATA FIRST_RESID 5 DATA SEQUENCE PLTELEESIE TVVTTFFTFA RQEGRKDSLS VNEFKELVTQ QLPHLLKDVG DATA SEQUENCE SLDEKMKSLD VNQDSELKFN EYWRLIGELA KEIRKK 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.309 177.300 0.015 0.000 1.155 5 P CA 0.000 63.108 63.100 0.013 0.000 0.800 5 P CB 0.000 31.709 31.700 0.014 0.000 0.726 6 L N 0.667 121.902 121.223 0.020 0.000 2.360 6 L HA 0.549 4.891 4.340 0.004 0.000 0.271 6 L C 1.231 178.117 176.870 0.026 0.000 1.057 6 L CA -0.546 54.309 54.840 0.024 0.000 0.803 6 L CB 1.623 43.700 42.059 0.030 0.000 1.207 6 L HN 0.692 nan 8.230 nan 0.000 0.445 7 T N -2.019 112.551 114.554 0.027 0.000 2.726 7 T HA 0.185 4.537 4.350 0.004 0.000 0.294 7 T C 1.233 175.954 174.700 0.034 0.000 1.013 7 T CA 0.168 62.284 62.100 0.027 0.000 0.996 7 T CB 0.878 69.762 68.868 0.026 0.000 1.016 7 T HN 0.734 nan 8.240 nan 0.000 0.529 8 E N 0.023 120.243 120.200 0.032 0.000 2.085 8 E HA -0.068 4.284 4.350 0.004 0.000 0.194 8 E C 2.001 178.629 176.600 0.046 0.000 0.994 8 E CA 1.577 57.999 56.400 0.037 0.000 0.801 8 E CB -0.919 28.800 29.700 0.031 0.000 0.743 8 E HN 0.710 nan 8.360 nan 0.000 0.453 9 L N 0.864 122.113 121.223 0.045 0.000 2.056 9 L HA -0.037 4.305 4.340 0.004 0.000 0.207 9 L C 2.282 179.191 176.870 0.065 0.000 1.078 9 L CA 2.573 57.446 54.840 0.055 0.000 0.749 9 L CB -0.354 41.735 42.059 0.049 0.000 0.901 9 L HN 0.452 nan 8.230 nan 0.000 0.433 10 E N -0.594 119.639 120.200 0.055 0.000 2.077 10 E HA -0.264 4.088 4.350 0.004 0.000 0.193 10 E C 2.067 178.708 176.600 0.067 0.000 0.989 10 E CA 1.334 57.768 56.400 0.057 0.000 0.800 10 E CB -0.108 29.616 29.700 0.041 0.000 0.746 10 E HN 0.616 nan 8.360 nan 0.000 0.452 11 E N 0.350 120.588 120.200 0.062 0.000 2.106 11 E HA -0.132 4.220 4.350 0.004 0.000 0.192 11 E C 1.949 178.602 176.600 0.090 0.000 0.984 11 E CA 0.904 57.345 56.400 0.068 0.000 0.806 11 E CB 0.172 29.906 29.700 0.056 0.000 0.750 11 E HN 0.032 nan 8.360 nan 0.000 0.458 12 S N 0.442 116.196 115.700 0.091 0.000 2.368 12 S HA -0.120 4.352 4.470 0.004 0.000 0.224 12 S C 1.905 176.596 174.600 0.151 0.000 1.029 12 S CA 0.920 59.185 58.200 0.110 0.000 0.988 12 S CB -0.156 63.099 63.200 0.092 0.000 0.838 12 S HN 0.285 nan 8.310 nan 0.000 0.462 13 I N 1.497 122.160 120.570 0.154 0.000 2.226 13 I HA -0.189 3.983 4.170 0.004 0.000 0.245 13 I C 2.666 178.911 176.117 0.213 0.000 1.100 13 I CA 1.322 62.747 61.300 0.208 0.000 1.374 13 I CB -0.377 37.726 38.000 0.172 0.000 1.057 13 I HN 0.354 nan 8.210 nan 0.000 0.413 14 E N 0.836 121.128 120.200 0.153 0.000 2.077 14 E HA -0.217 4.135 4.350 0.004 0.000 0.193 14 E C 2.075 178.789 176.600 0.191 0.000 0.989 14 E CA 1.898 58.386 56.400 0.146 0.000 0.800 14 E CB 0.045 29.804 29.700 0.098 0.000 0.746 14 E HN 0.407 nan 8.360 nan 0.000 0.452 15 T N 0.510 115.173 114.554 0.182 0.000 2.720 15 T HA -0.136 4.216 4.350 0.004 0.000 0.268 15 T C 1.918 176.786 174.700 0.279 0.000 1.037 15 T CA 1.333 63.553 62.100 0.199 0.000 1.144 15 T CB -0.209 68.755 68.868 0.159 0.000 0.864 15 T HN 0.038 nan 8.240 nan 0.000 0.444 16 V N 1.194 121.298 119.914 0.317 0.000 2.332 16 V HA -0.162 3.960 4.120 0.004 0.000 0.248 16 V C 2.630 179.092 176.094 0.613 0.000 1.055 16 V CA 1.461 64.025 62.300 0.440 0.000 1.038 16 V CB -0.674 31.413 31.823 0.440 0.000 0.651 16 V HN 0.329 nan 8.190 nan 0.000 0.450 17 V N 0.014 120.257 119.914 0.548 0.000 2.323 17 V HA -0.201 3.922 4.120 0.004 0.000 0.244 17 V C 2.923 179.336 176.094 0.532 0.000 1.041 17 V CA 2.525 65.184 62.300 0.598 0.000 1.025 17 V CB -1.516 30.514 31.823 0.345 0.000 0.656 17 V HN 0.708 nan 8.190 nan 0.000 0.451 18 T N -0.901 113.889 114.554 0.394 0.000 2.803 18 T HA -0.274 4.078 4.350 0.004 0.000 0.269 18 T C 1.893 176.801 174.700 0.348 0.000 1.052 18 T CA 2.523 64.835 62.100 0.353 0.000 1.136 18 T CB -0.659 68.344 68.868 0.224 0.000 0.864 18 T HN 0.448 nan 8.240 nan 0.000 0.467 19 T N 0.512 115.276 114.554 0.350 0.000 2.821 19 T HA 0.038 4.390 4.350 0.004 0.000 0.267 19 T C 1.630 176.499 174.700 0.282 0.000 1.046 19 T CA 1.107 63.420 62.100 0.354 0.000 1.139 19 T CB -0.401 68.689 68.868 0.371 0.000 0.871 19 T HN 0.545 nan 8.240 nan 0.000 0.454 20 F N 1.369 121.258 119.950 -0.102 0.000 2.069 20 F HA -0.119 4.410 4.527 0.004 0.000 0.298 20 F C 1.653 177.288 175.800 -0.275 0.000 1.113 20 F CA 1.356 59.039 58.000 -0.528 0.000 1.214 20 F CB -0.492 37.990 39.000 -0.863 0.000 0.978 20 F HN 0.105 nan 8.300 nan 0.000 0.474 21 F N 0.263 120.304 119.950 0.151 0.000 2.259 21 F HA -0.117 4.412 4.527 0.003 0.000 0.298 21 F C 2.530 178.293 175.800 -0.062 0.000 1.088 21 F CA 1.602 59.617 58.000 0.024 0.000 1.358 21 F CB -1.458 37.620 39.000 0.129 0.000 1.040 21 F HN -0.117 nan 8.300 nan 0.000 0.505 22 T N 0.081 114.711 114.554 0.126 0.000 2.684 22 T HA -0.219 4.133 4.350 0.004 0.000 0.267 22 T C 1.786 176.338 174.700 -0.247 0.000 1.036 22 T CA 1.672 63.736 62.100 -0.059 0.000 1.148 22 T CB -0.628 68.190 68.868 -0.084 0.000 0.863 22 T HN 0.109 nan 8.240 nan 0.000 0.436 23 F N 1.123 120.992 119.950 -0.135 0.000 2.259 23 F HA 0.203 4.732 4.527 0.003 0.000 0.298 23 F C 2.537 178.195 175.800 -0.237 0.000 1.088 23 F CA 0.551 58.447 58.000 -0.173 0.000 1.358 23 F CB -0.384 38.512 39.000 -0.173 0.000 1.040 23 F HN 0.112 nan 8.300 nan 0.000 0.505 24 A N 0.656 123.324 122.820 -0.252 0.000 2.119 24 A HA -0.097 4.225 4.320 0.004 0.000 0.216 24 A C 2.033 179.544 177.584 -0.122 0.000 1.152 24 A CA 0.852 52.690 52.037 -0.332 0.000 0.708 24 A CB -0.702 17.836 19.000 -0.769 0.000 0.805 24 A HN 0.482 nan 8.150 nan 0.000 0.460 25 R N -1.063 119.396 120.500 -0.069 0.000 2.334 25 R HA 0.137 4.479 4.340 0.004 0.000 0.220 25 R C 0.882 177.160 176.300 -0.036 0.000 0.917 25 R CA 0.195 56.283 56.100 -0.020 0.000 1.073 25 R CB -0.043 30.261 30.300 0.006 0.000 1.056 25 R HN 0.255 nan 8.270 nan 0.000 0.506 26 Q N 1.508 121.278 119.800 -0.051 0.000 2.187 26 Q HA -0.030 4.312 4.340 0.004 0.000 0.199 26 Q C 0.066 176.054 176.000 -0.020 0.000 0.957 26 Q CA 1.398 57.175 55.803 -0.045 0.000 0.857 26 Q CB 0.228 28.936 28.738 -0.050 0.000 0.929 26 Q HN 0.743 nan 8.270 nan 0.000 0.453 27 E N -2.377 117.817 120.200 -0.010 0.000 2.407 27 E HA 0.497 4.849 4.350 0.004 0.000 0.279 27 E C 0.116 176.719 176.600 0.006 0.000 1.012 27 E CA -0.417 55.983 56.400 0.000 0.000 0.800 27 E CB 1.224 30.927 29.700 0.007 0.000 1.276 27 E HN 0.051 nan 8.360 nan 0.000 0.452 28 G N 1.645 110.452 108.800 0.011 0.000 2.582 28 G HA2 -0.313 3.649 3.960 0.004 0.000 0.288 28 G HA3 -0.313 3.649 3.960 0.004 0.000 0.288 28 G C -0.274 174.640 174.900 0.022 0.000 1.247 28 G CA 0.158 45.269 45.100 0.017 0.000 0.972 28 G HN 0.575 nan 8.290 nan 0.000 0.557 29 R N 0.884 121.404 120.500 0.032 0.000 2.537 29 R HA 0.260 4.603 4.340 0.004 0.000 0.280 29 R C 1.885 178.217 176.300 0.053 0.000 1.058 29 R CA 0.573 56.702 56.100 0.049 0.000 1.057 29 R CB 0.989 31.327 30.300 0.064 0.000 0.973 29 R HN 0.795 nan 8.270 nan 0.000 0.438 30 K N 0.722 121.164 120.400 0.072 0.000 2.459 30 K HA -0.044 4.279 4.320 0.004 0.000 0.193 30 K C 0.499 177.204 176.600 0.175 0.000 1.030 30 K CA 1.288 57.627 56.287 0.087 0.000 1.026 30 K CB -0.240 32.309 32.500 0.081 0.000 0.809 30 K HN 0.730 nan 8.250 nan 0.000 0.504 31 D N 0.027 120.555 120.400 0.213 0.000 2.402 31 D HA 0.112 4.754 4.640 0.004 0.000 0.216 31 D C 0.067 176.575 176.300 0.347 0.000 1.128 31 D CA 0.127 54.360 54.000 0.389 0.000 0.833 31 D CB 0.106 41.132 40.800 0.377 0.000 0.971 31 D HN 0.453 nan 8.370 nan 0.000 0.503 32 S N -0.631 115.153 115.700 0.140 0.000 2.556 32 S HA 0.570 5.043 4.470 0.004 0.000 0.271 32 S C -0.848 173.711 174.600 -0.068 0.000 1.135 32 S CA -1.052 57.229 58.200 0.135 0.000 0.858 32 S CB 1.352 64.652 63.200 0.166 0.000 1.114 32 S HN 0.091 nan 8.310 nan 0.000 0.468 33 L N 3.458 124.643 121.223 -0.062 0.000 2.265 33 L HA 0.452 4.794 4.340 0.004 0.000 0.288 33 L C 1.036 177.926 176.870 0.033 0.000 1.058 33 L CA -0.482 54.326 54.840 -0.054 0.000 0.809 33 L CB 1.319 43.386 42.059 0.014 0.000 1.179 33 L HN 0.969 nan 8.230 nan 0.000 0.429 34 S N 2.131 117.852 115.700 0.036 0.000 2.617 34 S HA 0.075 4.547 4.470 0.004 0.000 0.259 34 S C 1.145 175.800 174.600 0.091 0.000 1.301 34 S CA -0.467 57.762 58.200 0.049 0.000 0.984 34 S CB 1.495 64.720 63.200 0.041 0.000 0.954 34 S HN 0.418 nan 8.310 nan 0.000 0.572 35 V N 1.570 121.533 119.914 0.081 0.000 2.332 35 V HA -0.209 3.914 4.120 0.004 0.000 0.248 35 V C 2.081 178.274 176.094 0.165 0.000 1.055 35 V CA 2.414 64.797 62.300 0.137 0.000 1.038 35 V CB -1.218 30.658 31.823 0.090 0.000 0.651 35 V HN 0.845 nan 8.190 nan 0.000 0.450 36 N N 0.151 118.911 118.700 0.101 0.000 2.120 36 N HA -0.172 4.570 4.740 0.004 0.000 0.188 36 N C 1.750 177.313 175.510 0.089 0.000 1.024 36 N CA 1.915 55.013 53.050 0.079 0.000 0.852 36 N CB -0.340 38.179 38.487 0.054 0.000 1.003 36 N HN 0.665 nan 8.380 nan 0.000 0.424 37 E N -0.005 120.257 120.200 0.103 0.000 2.106 37 E HA -0.134 4.218 4.350 0.004 0.000 0.192 37 E C 1.624 178.289 176.600 0.110 0.000 0.984 37 E CA 0.548 57.023 56.400 0.125 0.000 0.806 37 E CB -0.192 29.556 29.700 0.081 0.000 0.750 37 E HN 0.276 nan 8.360 nan 0.000 0.458 38 F N 2.233 122.170 119.950 -0.023 0.000 2.146 38 F HA -0.132 4.397 4.527 0.003 0.000 0.298 38 F C 1.819 177.576 175.800 -0.071 0.000 1.096 38 F CA 1.456 59.427 58.000 -0.049 0.000 1.275 38 F CB 0.022 39.014 39.000 -0.013 0.000 1.008 38 F HN -0.230 nan 8.300 nan 0.000 0.480 39 K N -0.034 120.279 120.400 -0.145 0.000 2.097 39 K HA -0.161 4.162 4.320 0.004 0.000 0.206 39 K C 2.000 178.455 176.600 -0.243 0.000 1.049 39 K CA 1.464 57.598 56.287 -0.256 0.000 0.933 39 K CB -0.243 32.226 32.500 -0.052 0.000 0.717 39 K HN 0.252 nan 8.250 nan 0.000 0.442 40 E N 1.127 121.259 120.200 -0.114 0.000 2.077 40 E HA -0.181 4.171 4.350 0.004 0.000 0.193 40 E C 2.079 178.499 176.600 -0.300 0.000 0.989 40 E CA 0.808 57.191 56.400 -0.029 0.000 0.800 40 E CB -0.261 29.571 29.700 0.220 0.000 0.746 40 E HN 0.269 nan 8.360 nan 0.000 0.452 41 L N 0.544 121.349 121.223 -0.696 0.000 2.046 41 L HA -0.172 4.170 4.340 0.004 0.000 0.208 41 L C 2.358 178.803 176.870 -0.707 0.000 1.077 41 L CA 0.976 55.022 54.840 -1.323 0.000 0.747 41 L CB -0.086 41.378 42.059 -0.991 0.000 0.896 41 L HN -0.057 nan 8.230 nan 0.000 0.432 42 V N -0.176 119.374 119.914 -0.607 0.000 2.307 42 V HA -0.281 3.842 4.120 0.004 0.000 0.245 42 V C 2.774 178.673 176.094 -0.326 0.000 1.045 42 V CA 2.195 64.207 62.300 -0.480 0.000 1.024 42 V CB -0.974 30.472 31.823 -0.628 0.000 0.651 42 V HN 0.764 nan 8.190 nan 0.000 0.449 43 T N -1.841 112.542 114.554 -0.284 0.000 2.821 43 T HA -0.246 4.106 4.350 0.004 0.000 0.267 43 T C 1.771 176.384 174.700 -0.145 0.000 1.046 43 T CA 1.629 63.618 62.100 -0.184 0.000 1.139 43 T CB -0.290 68.502 68.868 -0.126 0.000 0.871 43 T HN 0.539 nan 8.240 nan 0.000 0.454 44 Q N -0.078 119.646 119.800 -0.127 0.000 2.096 44 Q HA 0.089 4.432 4.340 0.004 0.000 0.197 44 Q C 2.332 178.307 176.000 -0.042 0.000 0.964 44 Q CA 0.880 56.668 55.803 -0.025 0.000 0.838 44 Q CB 0.106 28.941 28.738 0.162 0.000 0.906 44 Q HN 0.470 nan 8.270 nan 0.000 0.444 45 Q N -0.785 118.935 119.800 -0.134 0.000 2.245 45 Q HA 0.215 4.557 4.340 0.004 0.000 0.236 45 Q C 0.537 176.491 176.000 -0.077 0.000 0.842 45 Q CA 0.288 56.049 55.803 -0.070 0.000 0.945 45 Q CB 1.419 30.115 28.738 -0.070 0.000 1.122 45 Q HN 0.272 nan 8.270 nan 0.000 0.506 46 L N 1.962 123.098 121.223 -0.146 0.000 3.255 46 L HA 0.213 4.555 4.340 0.004 0.000 0.293 46 L C -1.555 175.214 176.870 -0.169 0.000 1.302 46 L CA -0.730 54.036 54.840 -0.122 0.000 0.977 46 L CB 0.746 42.725 42.059 -0.133 0.000 1.390 46 L HN -0.091 nan 8.230 nan 0.000 0.588 47 P HA -0.113 nan 4.420 nan 0.000 0.223 47 P C 0.781 177.846 177.300 -0.393 0.000 1.151 47 P CA 1.461 64.343 63.100 -0.362 0.000 0.787 47 P CB 0.296 31.698 31.700 -0.497 0.000 0.788 48 H N -0.548 118.498 119.070 -0.041 0.000 2.361 48 H HA 0.172 4.730 4.556 0.004 0.000 0.308 48 H C 2.197 177.501 175.328 -0.039 0.000 1.053 48 H CA 0.546 56.574 56.048 -0.034 0.000 1.377 48 H CB -0.753 28.994 29.762 -0.025 0.000 1.434 48 H HN -0.079 nan 8.280 nan 0.000 0.548 49 L N 0.385 121.646 121.223 0.064 0.000 2.275 49 L HA -0.075 4.267 4.340 0.004 0.000 0.215 49 L C 0.944 177.799 176.870 -0.025 0.000 1.119 49 L CA 0.897 55.742 54.840 0.009 0.000 0.790 49 L CB -0.010 42.042 42.059 -0.012 0.000 0.919 49 L HN 0.290 nan 8.230 nan 0.000 0.443 50 L N -0.279 120.914 121.223 -0.049 0.000 3.017 50 L HA 0.020 4.362 4.340 0.004 0.000 0.255 50 L C 2.124 178.959 176.870 -0.058 0.000 1.247 50 L CA -0.219 54.586 54.840 -0.059 0.000 1.038 50 L CB 0.132 42.141 42.059 -0.084 0.000 1.380 50 L HN 0.099 nan 8.230 nan 0.000 0.548 51 K N -2.952 117.421 120.400 -0.045 0.000 2.152 51 K HA -0.112 4.210 4.320 0.004 0.000 0.206 51 K C 0.728 177.309 176.600 -0.031 0.000 1.048 51 K CA 1.327 57.588 56.287 -0.043 0.000 0.933 51 K CB -0.438 32.051 32.500 -0.018 0.000 0.721 51 K HN 0.318 nan 8.250 nan 0.000 0.447 52 D N -0.019 120.367 120.400 -0.022 0.000 2.427 52 D HA 0.154 4.797 4.640 0.004 0.000 0.224 52 D C 1.088 177.379 176.300 -0.015 0.000 1.157 52 D CA 0.083 54.074 54.000 -0.016 0.000 0.828 52 D CB 0.900 41.693 40.800 -0.012 0.000 0.974 52 D HN 0.193 nan 8.370 nan 0.000 0.498 53 V N 0.090 119.993 119.914 -0.018 0.000 2.809 53 V HA 0.101 4.223 4.120 0.004 0.000 0.256 53 V C 1.266 177.361 176.094 0.002 0.000 1.080 53 V CA 1.561 63.857 62.300 -0.007 0.000 1.102 53 V CB -0.524 31.297 31.823 -0.003 0.000 0.705 53 V HN 0.446 nan 8.190 nan 0.000 0.475 54 G N 0.051 108.849 108.800 -0.004 0.000 2.562 54 G HA2 -0.290 3.672 3.960 0.004 0.000 0.250 54 G HA3 -0.290 3.672 3.960 0.004 0.000 0.250 54 G C 0.161 175.067 174.900 0.010 0.000 1.269 54 G CA 0.105 45.206 45.100 0.001 0.000 0.919 54 G HN 1.315 nan 8.290 nan 0.000 0.574 55 S N 0.070 115.780 115.700 0.017 0.000 2.629 55 S HA 0.206 4.678 4.470 0.004 0.000 0.302 55 S C 2.041 176.677 174.600 0.059 0.000 1.244 55 S CA 0.523 58.739 58.200 0.028 0.000 1.098 55 S CB -0.212 63.003 63.200 0.024 0.000 0.858 55 S HN 0.807 nan 8.310 nan 0.000 0.502 56 L N 4.124 125.390 121.223 0.071 0.000 2.093 56 L HA -0.080 4.262 4.340 0.004 0.000 0.208 56 L C 2.560 179.556 176.870 0.211 0.000 1.085 56 L CA 1.406 56.345 54.840 0.165 0.000 0.755 56 L CB -0.856 41.256 42.059 0.090 0.000 0.904 56 L HN 0.586 nan 8.230 nan 0.000 0.435 57 D N -0.680 119.789 120.400 0.116 0.000 2.117 57 D HA -0.151 4.491 4.640 0.004 0.000 0.197 57 D C 2.055 178.381 176.300 0.044 0.000 0.987 57 D CA 1.228 55.276 54.000 0.080 0.000 0.829 57 D CB -0.073 40.756 40.800 0.049 0.000 0.961 57 D HN 0.458 nan 8.370 nan 0.000 0.460 58 E N 0.232 120.456 120.200 0.039 0.000 2.072 58 E HA -0.119 4.233 4.350 0.004 0.000 0.191 58 E C 2.075 178.677 176.600 0.005 0.000 0.985 58 E CA 0.878 57.286 56.400 0.015 0.000 0.801 58 E CB -0.404 29.304 29.700 0.014 0.000 0.750 58 E HN 0.220 nan 8.360 nan 0.000 0.452 59 K N 1.113 121.541 120.400 0.046 0.000 2.057 59 K HA -0.133 4.189 4.320 0.004 0.000 0.207 59 K C 2.100 178.627 176.600 -0.122 0.000 1.049 59 K CA 1.219 57.530 56.287 0.039 0.000 0.931 59 K CB -0.377 32.236 32.500 0.188 0.000 0.714 59 K HN 0.019 nan 8.250 nan 0.000 0.440 60 M N 1.032 120.513 119.600 -0.198 0.000 2.073 60 M HA -0.207 4.275 4.480 0.004 0.000 0.258 60 M C 1.576 177.720 176.300 -0.260 0.000 1.070 60 M CA 1.942 56.949 55.300 -0.488 0.000 1.103 60 M CB -0.225 32.206 32.600 -0.282 0.000 1.321 60 M HN 0.079 nan 8.290 nan 0.000 0.405 61 K N -0.908 119.413 120.400 -0.132 0.000 2.063 61 K HA -0.171 4.151 4.320 0.004 0.000 0.208 61 K C 2.311 178.859 176.600 -0.086 0.000 1.048 61 K CA 1.754 57.990 56.287 -0.085 0.000 0.928 61 K CB -0.565 31.907 32.500 -0.046 0.000 0.713 61 K HN 0.459 nan 8.250 nan 0.000 0.442 62 S N 0.929 116.578 115.700 -0.085 0.000 2.368 62 S HA -0.052 4.420 4.470 0.004 0.000 0.225 62 S C 1.846 176.393 174.600 -0.088 0.000 1.030 62 S CA 0.908 59.067 58.200 -0.069 0.000 0.999 62 S CB -0.095 63.074 63.200 -0.053 0.000 0.844 62 S HN 0.196 nan 8.310 nan 0.000 0.459 63 L N 0.910 122.050 121.223 -0.137 0.000 2.313 63 L HA 0.088 4.430 4.340 0.004 0.000 0.214 63 L C 0.782 177.580 176.870 -0.119 0.000 1.119 63 L CA 0.500 55.255 54.840 -0.142 0.000 0.809 63 L CB -0.338 41.588 42.059 -0.222 0.000 0.933 63 L HN 0.243 nan 8.230 nan 0.000 0.449 64 D N 0.453 120.779 120.400 -0.124 0.000 2.551 64 D HA 0.035 4.677 4.640 0.004 0.000 0.223 64 D C 1.352 177.621 176.300 -0.050 0.000 1.144 64 D CA -0.047 53.903 54.000 -0.084 0.000 1.025 64 D CB 0.633 41.380 40.800 -0.089 0.000 1.085 64 D HN 0.065 nan 8.370 nan 0.000 0.506 65 V N 1.173 121.064 119.914 -0.039 0.000 2.913 65 V HA -0.106 4.016 4.120 0.004 0.000 0.260 65 V C 1.007 177.092 176.094 -0.015 0.000 1.098 65 V CA 1.456 63.740 62.300 -0.026 0.000 1.121 65 V CB -0.912 30.898 31.823 -0.021 0.000 0.714 65 V HN 0.445 nan 8.190 nan 0.000 0.487 66 N N -0.427 118.267 118.700 -0.009 0.000 2.203 66 N HA 0.180 4.922 4.740 0.004 0.000 0.207 66 N C 0.445 175.953 175.510 -0.003 0.000 1.130 66 N CA -0.038 53.011 53.050 -0.002 0.000 0.861 66 N CB -0.035 38.456 38.487 0.007 0.000 1.005 66 N HN 0.569 nan 8.380 nan 0.000 0.507 67 Q N -0.089 119.704 119.800 -0.011 0.000 2.463 67 Q HA -0.180 4.162 4.340 0.004 0.000 0.299 67 Q C -0.749 175.249 176.000 -0.005 0.000 1.353 67 Q CA 1.073 56.869 55.803 -0.012 0.000 0.828 67 Q CB -1.652 27.081 28.738 -0.010 0.000 1.157 67 Q HN 0.752 nan 8.270 nan 0.000 0.436 68 D N -2.476 117.923 120.400 -0.002 0.000 2.431 68 D HA 0.175 4.817 4.640 0.004 0.000 0.213 68 D C 0.065 176.368 176.300 0.005 0.000 1.130 68 D CA 0.346 54.349 54.000 0.006 0.000 0.834 68 D CB 0.347 41.156 40.800 0.015 0.000 0.985 68 D HN 0.125 nan 8.370 nan 0.000 0.504 69 S N -0.809 114.888 115.700 -0.006 0.000 3.171 69 S HA -0.145 4.327 4.470 0.004 0.000 0.279 69 S C -0.157 174.440 174.600 -0.005 0.000 1.294 69 S CA 0.682 58.877 58.200 -0.009 0.000 1.077 69 S CB -1.417 61.783 63.200 0.000 0.000 1.298 69 S HN 0.573 nan 8.310 nan 0.000 0.666 70 E N -0.151 120.050 120.200 0.001 0.000 2.367 70 E HA 0.551 4.903 4.350 0.004 0.000 0.273 70 E C -0.680 175.936 176.600 0.026 0.000 0.903 70 E CA -0.773 55.639 56.400 0.021 0.000 0.764 70 E CB 1.556 31.285 29.700 0.048 0.000 1.252 70 E HN 0.223 nan 8.360 nan 0.000 0.446 71 L N 2.261 123.520 121.223 0.059 0.000 2.276 71 L HA 0.408 4.750 4.340 0.004 0.000 0.286 71 L C 0.502 177.533 176.870 0.268 0.000 1.024 71 L CA -0.547 54.360 54.840 0.113 0.000 0.826 71 L CB 0.794 42.922 42.059 0.114 0.000 1.211 71 L HN 0.204 nan 8.230 nan 0.000 0.422 72 K N 1.231 121.752 120.400 0.202 0.000 2.118 72 K HA 0.121 4.443 4.320 0.004 0.000 0.240 72 K C 0.812 177.430 176.600 0.029 0.000 1.035 72 K CA -0.453 55.975 56.287 0.236 0.000 0.899 72 K CB 0.908 33.498 32.500 0.150 0.000 1.085 72 K HN 0.338 nan 8.250 nan 0.000 0.498 73 F N 2.747 122.438 119.950 -0.432 0.000 2.161 73 F HA -0.271 4.258 4.527 0.003 0.000 0.300 73 F C 1.918 177.575 175.800 -0.237 0.000 1.089 73 F CA 2.109 59.541 58.000 -0.946 0.000 1.282 73 F CB -0.278 38.264 39.000 -0.764 0.000 1.010 73 F HN 0.650 nan 8.300 nan 0.000 0.485 74 N N 0.510 119.169 118.700 -0.068 0.000 2.149 74 N HA -0.241 4.501 4.740 0.004 0.000 0.188 74 N C 1.428 176.903 175.510 -0.058 0.000 1.019 74 N CA 2.131 55.161 53.050 -0.033 0.000 0.857 74 N CB -1.084 37.438 38.487 0.057 0.000 0.997 74 N HN 0.511 nan 8.380 nan 0.000 0.426 75 E N -0.878 119.295 120.200 -0.045 0.000 2.107 75 E HA -0.146 4.206 4.350 0.004 0.000 0.191 75 E C 1.651 178.233 176.600 -0.030 0.000 0.982 75 E CA 0.729 57.114 56.400 -0.025 0.000 0.809 75 E CB -0.325 29.374 29.700 -0.001 0.000 0.756 75 E HN 0.467 nan 8.360 nan 0.000 0.459 76 Y N 0.623 120.818 120.300 -0.175 0.000 2.181 76 Y HA -0.253 4.299 4.550 0.004 0.000 0.288 76 Y C 1.970 177.723 175.900 -0.244 0.000 1.146 76 Y CA 1.528 59.542 58.100 -0.145 0.000 1.164 76 Y CB -0.316 38.068 38.460 -0.126 0.000 0.982 76 Y HN 0.204 nan 8.280 nan 0.000 0.515 77 W N 1.937 122.860 121.300 -0.627 0.000 2.342 77 W HA -0.234 4.428 4.660 0.002 0.000 0.297 77 W C 2.032 178.325 176.519 -0.376 0.000 1.213 77 W CA 2.037 59.004 57.345 -0.630 0.000 1.251 77 W CB -0.178 28.911 29.460 -0.618 0.000 1.136 77 W HN 0.155 nan 8.180 nan 0.000 0.526 78 R N 0.026 120.380 120.500 -0.243 0.000 2.083 78 R HA -0.237 4.106 4.340 0.004 0.000 0.237 78 R C 2.251 178.366 176.300 -0.308 0.000 1.137 78 R CA 1.804 57.765 56.100 -0.231 0.000 0.951 78 R CB -1.134 29.099 30.300 -0.111 0.000 0.851 78 R HN 0.213 nan 8.270 nan 0.000 0.434 79 L N 1.287 122.332 121.223 -0.296 0.000 2.012 79 L HA -0.187 4.155 4.340 0.004 0.000 0.210 79 L C 2.053 178.679 176.870 -0.405 0.000 1.073 79 L CA 1.726 56.403 54.840 -0.272 0.000 0.748 79 L CB -0.407 41.548 42.059 -0.173 0.000 0.891 79 L HN 0.077 nan 8.230 nan 0.000 0.431 80 I N 0.210 120.385 120.570 -0.659 0.000 2.208 80 I HA -0.218 3.954 4.170 0.004 0.000 0.245 80 I C 2.621 178.360 176.117 -0.631 0.000 1.097 80 I CA 1.506 62.374 61.300 -0.721 0.000 1.363 80 I CB -2.396 34.973 38.000 -1.052 0.000 1.051 80 I HN 0.432 nan 8.210 nan 0.000 0.413 81 G N 0.658 109.028 108.800 -0.716 0.000 2.422 81 G HA2 -0.282 3.680 3.960 0.004 0.000 0.218 81 G HA3 -0.282 3.680 3.960 0.004 0.000 0.218 81 G C 1.581 176.307 174.900 -0.291 0.000 1.146 81 G CA 0.859 45.664 45.100 -0.491 0.000 0.769 81 G HN 0.583 nan 8.290 nan 0.000 0.547 82 E N 0.337 120.383 120.200 -0.256 0.000 2.051 82 E HA -0.103 4.249 4.350 0.004 0.000 0.192 82 E C 2.442 178.952 176.600 -0.150 0.000 0.991 82 E CA 0.699 56.998 56.400 -0.168 0.000 0.799 82 E CB -0.324 29.293 29.700 -0.137 0.000 0.748 82 E HN 0.448 nan 8.360 nan 0.000 0.449 83 L N 0.739 121.855 121.223 -0.178 0.000 2.017 83 L HA -0.158 4.184 4.340 0.004 0.000 0.208 83 L C 2.880 179.671 176.870 -0.132 0.000 1.073 83 L CA 1.147 55.901 54.840 -0.143 0.000 0.745 83 L CB -0.666 41.298 42.059 -0.159 0.000 0.894 83 L HN 0.259 nan 8.230 nan 0.000 0.432 84 A N 0.297 123.013 122.820 -0.174 0.000 1.908 84 A HA -0.243 4.079 4.320 0.004 0.000 0.218 84 A C 2.314 179.839 177.584 -0.099 0.000 1.181 84 A CA 1.908 53.862 52.037 -0.139 0.000 0.627 84 A CB -0.371 18.524 19.000 -0.176 0.000 0.818 84 A HN 0.362 nan 8.150 nan 0.000 0.445 85 K N -0.823 119.514 120.400 -0.105 0.000 2.228 85 K HA -0.041 4.281 4.320 0.004 0.000 0.202 85 K C 1.918 178.482 176.600 -0.060 0.000 1.051 85 K CA 0.917 57.159 56.287 -0.075 0.000 0.960 85 K CB -0.020 32.434 32.500 -0.077 0.000 0.743 85 K HN 0.374 nan 8.250 nan 0.000 0.458 86 E N 1.101 121.262 120.200 -0.065 0.000 2.047 86 E HA -0.117 4.235 4.350 0.004 0.000 0.191 86 E C 2.027 178.603 176.600 -0.041 0.000 0.987 86 E CA 0.958 57.329 56.400 -0.049 0.000 0.799 86 E CB -0.083 29.587 29.700 -0.050 0.000 0.752 86 E HN 0.289 nan 8.360 nan 0.000 0.449 87 I N 1.030 121.573 120.570 -0.046 0.000 2.208 87 I HA -0.286 3.886 4.170 0.004 0.000 0.245 87 I C 2.795 178.894 176.117 -0.030 0.000 1.097 87 I CA 1.062 62.340 61.300 -0.036 0.000 1.363 87 I CB -0.294 37.682 38.000 -0.039 0.000 1.051 87 I HN 0.040 nan 8.210 nan 0.000 0.413 88 R N 1.256 121.736 120.500 -0.033 0.000 2.139 88 R HA -0.198 4.144 4.340 0.004 0.000 0.243 88 R C 2.245 178.533 176.300 -0.021 0.000 1.145 88 R CA 1.628 57.713 56.100 -0.025 0.000 0.976 88 R CB -0.105 30.178 30.300 -0.028 0.000 0.866 88 R HN 0.147 nan 8.270 nan 0.000 0.449 89 K N 0.076 120.462 120.400 -0.023 0.000 2.362 89 K HA -0.008 4.314 4.320 0.004 0.000 0.200 89 K C 1.319 177.909 176.600 -0.016 0.000 1.046 89 K CA 1.539 57.814 56.287 -0.020 0.000 0.952 89 K CB -0.562 31.925 32.500 -0.022 0.000 0.753 89 K HN 0.588 nan 8.250 nan 0.000 0.466 90 K N 0.000 120.390 120.400 -0.017 0.000 2.780 90 K HA 0.000 4.322 4.320 0.004 0.000 0.191 90 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 90 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543