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 1g1x_1_G DATA FIRST_RESID 1 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYREI VEKLGLRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.281 177.300 -0.032 0.000 1.155 1 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 2 I N 1.959 122.517 120.570 -0.020 0.000 3.338 2 I HA 0.160 4.330 4.170 0.000 0.000 0.187 2 I C -0.083 176.023 176.117 -0.018 0.000 1.418 2 I CA 1.850 63.141 61.300 -0.015 0.000 0.868 2 I CB -1.748 36.248 38.000 -0.007 0.000 1.694 2 I HN 0.354 nan 8.210 nan 0.000 0.993 3 T N 2.551 117.098 114.554 -0.012 0.000 1.903 3 T HA 0.029 4.379 4.350 0.000 0.000 0.615 3 T C 0.205 174.899 174.700 -0.011 0.000 0.914 3 T CA 0.448 62.541 62.100 -0.011 0.000 3.257 3 T CB -0.652 68.206 68.868 -0.017 0.000 1.946 3 T HN 1.263 nan 8.240 nan 0.000 0.490 4 K N 1.727 122.123 120.400 -0.007 0.000 2.432 4 K HA 0.124 4.444 4.320 0.000 0.000 0.143 4 K C 0.862 177.460 176.600 -0.003 0.000 2.184 4 K CA 0.352 56.635 56.287 -0.006 0.000 1.300 4 K CB -0.159 32.337 32.500 -0.008 0.000 2.435 4 K HN 0.437 nan 8.250 nan 0.000 0.512 5 E N 1.307 121.506 120.200 -0.001 0.000 2.414 5 E HA 0.044 4.394 4.350 0.000 0.000 0.208 5 E C 1.133 177.736 176.600 0.004 0.000 0.820 5 E CA 0.700 57.100 56.400 0.001 0.000 1.143 5 E CB 0.742 30.442 29.700 0.000 0.000 1.150 5 E HN 0.421 nan 8.360 nan 0.000 0.540 6 E N 1.085 121.289 120.200 0.006 0.000 2.268 6 E HA -0.140 4.210 4.350 0.000 0.000 0.195 6 E C 1.763 178.374 176.600 0.017 0.000 0.995 6 E CA 0.491 56.898 56.400 0.012 0.000 0.836 6 E CB -0.052 29.655 29.700 0.012 0.000 0.763 6 E HN 0.055 nan 8.360 nan 0.000 0.491 7 K N 1.214 121.621 120.400 0.010 0.000 1.969 7 K HA -0.237 4.083 4.320 0.000 0.000 0.216 7 K C 2.410 179.021 176.600 0.018 0.000 1.048 7 K CA 1.859 58.153 56.287 0.011 0.000 0.948 7 K CB -0.270 32.231 32.500 0.001 0.000 0.726 7 K HN 0.143 nan 8.250 nan 0.000 0.442 8 Q N 1.046 120.852 119.800 0.010 0.000 2.268 8 Q HA -0.276 4.064 4.340 0.000 0.000 0.213 8 Q C 1.707 177.716 176.000 0.015 0.000 0.995 8 Q CA 1.832 57.640 55.803 0.008 0.000 0.901 8 Q CB 0.049 28.789 28.738 0.003 0.000 0.921 8 Q HN 0.216 nan 8.270 nan 0.000 0.421 9 K N -0.557 119.856 120.400 0.021 0.000 1.975 9 K HA -0.086 4.234 4.320 0.000 0.000 0.210 9 K C 2.141 178.774 176.600 0.054 0.000 1.041 9 K CA 1.344 57.646 56.287 0.024 0.000 0.942 9 K CB -0.192 32.321 32.500 0.022 0.000 0.729 9 K HN 0.061 nan 8.250 nan 0.000 0.439 10 V N 2.429 122.397 119.914 0.090 0.000 2.313 10 V HA -0.334 3.786 4.120 0.000 0.000 0.253 10 V C 2.244 178.486 176.094 0.245 0.000 1.070 10 V CA 1.879 64.297 62.300 0.196 0.000 1.057 10 V CB -0.518 31.388 31.823 0.140 0.000 0.653 10 V HN 0.321 nan 8.190 nan 0.000 0.450 11 I N -0.456 120.186 120.570 0.120 0.000 2.058 11 I HA -0.347 3.823 4.170 0.000 0.000 0.235 11 I C 2.655 178.815 176.117 0.072 0.000 1.053 11 I CA 2.000 63.353 61.300 0.089 0.000 1.313 11 I CB -0.684 37.331 38.000 0.025 0.000 1.039 11 I HN 0.339 nan 8.210 nan 0.000 0.396 12 Q N 0.170 119.985 119.800 0.024 0.000 2.297 12 Q HA -0.274 4.066 4.340 0.000 0.000 0.208 12 Q C 1.964 177.942 176.000 -0.036 0.000 0.981 12 Q CA 1.522 57.318 55.803 -0.011 0.000 0.876 12 Q CB -0.204 28.524 28.738 -0.016 0.000 0.921 12 Q HN 0.430 nan 8.270 nan 0.000 0.446 13 E N 0.322 120.503 120.200 -0.032 0.000 2.107 13 E HA -0.129 4.221 4.350 0.000 0.000 0.191 13 E C 0.744 177.111 176.600 -0.388 0.000 0.982 13 E CA 1.203 57.477 56.400 -0.210 0.000 0.809 13 E CB 0.009 29.573 29.700 -0.225 0.000 0.756 13 E HN 0.349 nan 8.360 nan 0.000 0.459 14 F N 0.136 120.065 119.950 -0.036 0.000 2.704 14 F HA 0.497 5.024 4.527 0.000 0.000 0.304 14 F C 0.747 176.514 175.800 -0.055 0.000 1.094 14 F CA 0.023 58.002 58.000 -0.037 0.000 1.275 14 F CB -0.004 38.977 39.000 -0.031 0.000 1.073 14 F HN -0.031 nan 8.300 nan 0.000 0.586 15 A N 1.155 124.006 122.820 0.051 0.000 2.566 15 A HA 0.025 4.345 4.320 0.000 0.000 0.245 15 A C 1.439 178.984 177.584 -0.066 0.000 1.056 15 A CA -0.102 51.889 52.037 -0.077 0.000 0.757 15 A CB 0.037 18.952 19.000 -0.142 0.000 0.979 15 A HN 0.454 nan 8.150 nan 0.000 0.508 16 R N 0.922 121.377 120.500 -0.075 0.000 2.339 16 R HA 0.155 4.495 4.340 0.000 0.000 0.199 16 R C -0.551 175.880 176.300 0.220 0.000 1.018 16 R CA 0.845 56.995 56.100 0.083 0.000 1.036 16 R CB -0.523 29.884 30.300 0.177 0.000 0.899 16 R HN 0.841 nan 8.270 nan 0.000 0.473 17 F N -4.411 115.555 119.950 0.028 0.000 2.952 17 F HA 0.304 4.831 4.527 -0.000 0.000 0.329 17 F C -3.252 172.559 175.800 0.018 0.000 1.137 17 F CA -2.890 55.122 58.000 0.019 0.000 0.889 17 F CB 0.425 39.436 39.000 0.018 0.000 1.335 17 F HN -0.326 nan 8.300 nan 0.000 0.449 18 P HA 0.426 nan 4.420 nan 0.000 0.269 18 P C 0.539 177.950 177.300 0.184 0.000 1.263 18 P CA 1.519 64.709 63.100 0.150 0.000 0.813 18 P CB 0.608 32.397 31.700 0.147 0.000 0.868 19 G N 2.848 111.621 108.800 -0.046 0.000 2.229 19 G HA2 -0.171 3.789 3.960 0.000 0.000 0.189 19 G HA3 -0.171 3.789 3.960 0.000 0.000 0.189 19 G C -0.085 174.681 174.900 -0.223 0.000 1.000 19 G CA -0.334 44.755 45.100 -0.018 0.000 0.663 19 G HN 0.608 nan 8.290 nan 0.000 0.493 20 D N 1.434 121.393 120.400 -0.734 0.000 2.336 20 D HA 0.521 5.161 4.640 0.000 0.000 0.249 20 D C 1.540 177.649 176.300 -0.319 0.000 1.213 20 D CA 0.796 54.345 54.000 -0.752 0.000 0.870 20 D CB 0.910 40.899 40.800 -1.352 0.000 1.076 20 D HN 0.225 nan 8.370 nan 0.000 0.483 21 T N 0.009 114.465 114.554 -0.163 0.000 2.985 21 T HA 0.276 4.626 4.350 0.000 0.000 0.254 21 T C 1.284 175.951 174.700 -0.055 0.000 1.021 21 T CA -0.026 62.022 62.100 -0.087 0.000 0.957 21 T CB 0.641 69.479 68.868 -0.050 0.000 1.047 21 T HN 0.358 nan 8.240 nan 0.000 0.511 22 G N 1.779 110.550 108.800 -0.048 0.000 4.110 22 G HA2 0.384 4.344 3.960 0.000 0.000 0.292 22 G HA3 0.384 4.344 3.960 0.000 0.000 0.292 22 G C 0.304 175.206 174.900 0.003 0.000 1.020 22 G CA -0.101 44.988 45.100 -0.018 0.000 0.808 22 G HN 0.571 nan 8.290 nan 0.000 0.474 23 S N -0.652 115.047 115.700 -0.002 0.000 2.587 23 S HA 0.169 4.639 4.470 0.000 0.000 0.260 23 S C 1.586 176.217 174.600 0.051 0.000 1.353 23 S CA 0.796 59.024 58.200 0.046 0.000 0.995 23 S CB 0.897 64.123 63.200 0.044 0.000 0.912 23 S HN 0.016 nan 8.310 nan 0.000 0.568 24 T N 1.619 116.230 114.554 0.094 0.000 2.622 24 T HA -0.129 4.221 4.350 0.000 0.000 0.266 24 T C 1.654 176.382 174.700 0.047 0.000 1.047 24 T CA 2.047 64.208 62.100 0.101 0.000 1.159 24 T CB -0.777 68.202 68.868 0.184 0.000 0.863 24 T HN 0.769 nan 8.240 nan 0.000 0.422 25 E N 0.556 120.788 120.200 0.053 0.000 2.147 25 E HA -0.115 4.235 4.350 0.000 0.000 0.199 25 E C 2.265 178.818 176.600 -0.077 0.000 1.005 25 E CA 0.898 57.307 56.400 0.015 0.000 0.810 25 E CB -0.602 29.164 29.700 0.109 0.000 0.736 25 E HN 0.264 nan 8.360 nan 0.000 0.460 26 V N 0.746 120.647 119.914 -0.021 0.000 2.270 26 V HA -0.296 3.824 4.120 0.000 0.000 0.245 26 V C 2.234 178.265 176.094 -0.105 0.000 1.043 26 V CA 1.987 64.255 62.300 -0.052 0.000 1.014 26 V CB -0.626 31.189 31.823 -0.013 0.000 0.645 26 V HN 0.281 nan 8.190 nan 0.000 0.447 27 Q N -0.348 119.416 119.800 -0.060 0.000 2.133 27 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 27 Q C 2.310 178.257 176.000 -0.088 0.000 0.991 27 Q CA 2.095 57.864 55.803 -0.058 0.000 0.867 27 Q CB -0.433 28.288 28.738 -0.027 0.000 0.911 27 Q HN 0.559 nan 8.270 nan 0.000 0.417 28 V N 0.635 120.484 119.914 -0.108 0.000 2.427 28 V HA -0.240 3.880 4.120 0.000 0.000 0.248 28 V C 2.201 178.158 176.094 -0.227 0.000 1.051 28 V CA 1.622 63.844 62.300 -0.130 0.000 1.048 28 V CB -0.898 30.861 31.823 -0.108 0.000 0.666 28 V HN 0.389 nan 8.190 nan 0.000 0.456 29 A N 0.028 122.618 122.820 -0.383 0.000 1.855 29 A HA -0.131 4.189 4.320 0.000 0.000 0.215 29 A C 2.097 179.515 177.584 -0.278 0.000 1.191 29 A CA 1.680 53.380 52.037 -0.561 0.000 0.613 29 A CB -0.564 17.788 19.000 -1.081 0.000 0.829 29 A HN 0.405 nan 8.150 nan 0.000 0.442 30 L N -0.615 120.498 121.223 -0.184 0.000 2.012 30 L HA -0.145 4.195 4.340 0.000 0.000 0.210 30 L C 2.482 179.305 176.870 -0.078 0.000 1.073 30 L CA 1.591 56.373 54.840 -0.096 0.000 0.748 30 L CB -0.825 41.195 42.059 -0.065 0.000 0.891 30 L HN 0.437 nan 8.230 nan 0.000 0.431 31 L N -1.199 119.975 121.223 -0.081 0.000 2.127 31 L HA -0.259 4.081 4.340 0.000 0.000 0.211 31 L C 2.357 179.194 176.870 -0.056 0.000 1.089 31 L CA 1.435 56.240 54.840 -0.057 0.000 0.757 31 L CB -0.333 41.695 42.059 -0.050 0.000 0.899 31 L HN 0.338 nan 8.230 nan 0.000 0.434 32 T N -0.144 114.359 114.554 -0.084 0.000 2.746 32 T HA -0.226 4.124 4.350 0.000 0.000 0.267 32 T C 1.844 176.515 174.700 -0.048 0.000 1.039 32 T CA 1.283 63.340 62.100 -0.072 0.000 1.142 32 T CB -0.204 68.598 68.868 -0.110 0.000 0.866 32 T HN 0.290 nan 8.240 nan 0.000 0.444 33 L N 0.836 122.028 121.223 -0.051 0.000 2.046 33 L HA -0.152 4.188 4.340 0.000 0.000 0.208 33 L C 2.799 179.658 176.870 -0.018 0.000 1.077 33 L CA 1.588 56.412 54.840 -0.027 0.000 0.747 33 L CB -0.227 41.817 42.059 -0.024 0.000 0.896 33 L HN 0.259 nan 8.230 nan 0.000 0.432 34 R N -0.145 120.341 120.500 -0.022 0.000 2.066 34 R HA -0.157 4.183 4.340 0.000 0.000 0.232 34 R C 2.181 178.477 176.300 -0.006 0.000 1.131 34 R CA 1.515 57.606 56.100 -0.015 0.000 0.955 34 R CB -0.529 29.761 30.300 -0.017 0.000 0.851 34 R HN 0.368 nan 8.270 nan 0.000 0.432 35 I N 1.778 122.342 120.570 -0.009 0.000 2.151 35 I HA -0.315 3.855 4.170 0.000 0.000 0.243 35 I C 1.878 177.995 176.117 -0.001 0.000 1.080 35 I CA 1.282 62.580 61.300 -0.003 0.000 1.339 35 I CB -0.514 37.482 38.000 -0.008 0.000 1.039 35 I HN 0.219 nan 8.210 nan 0.000 0.409 36 N N 0.727 119.425 118.700 -0.004 0.000 2.084 36 N HA -0.197 4.543 4.740 0.000 0.000 0.190 36 N C 1.921 177.437 175.510 0.010 0.000 1.030 36 N CA 1.166 54.216 53.050 0.001 0.000 0.849 36 N CB -0.489 37.998 38.487 0.000 0.000 1.012 36 N HN 0.362 nan 8.380 nan 0.000 0.423 37 R N 1.164 121.670 120.500 0.010 0.000 2.080 37 R HA -0.051 4.289 4.340 0.000 0.000 0.236 37 R C 2.343 178.668 176.300 0.043 0.000 1.137 37 R CA 0.974 57.084 56.100 0.018 0.000 0.943 37 R CB -0.480 29.822 30.300 0.003 0.000 0.846 37 R HN 0.183 nan 8.270 nan 0.000 0.431 38 L N 0.516 121.763 121.223 0.041 0.000 2.012 38 L HA -0.188 4.152 4.340 0.000 0.000 0.210 38 L C 2.213 179.124 176.870 0.070 0.000 1.073 38 L CA 1.904 56.794 54.840 0.083 0.000 0.748 38 L CB -0.296 41.797 42.059 0.058 0.000 0.891 38 L HN 0.331 nan 8.230 nan 0.000 0.431 39 S N -0.345 115.364 115.700 0.014 0.000 2.383 39 S HA -0.257 4.213 4.470 0.000 0.000 0.229 39 S C 1.650 176.244 174.600 -0.009 0.000 1.030 39 S CA 1.609 59.794 58.200 -0.025 0.000 1.002 39 S CB -0.324 62.861 63.200 -0.025 0.000 0.829 39 S HN 0.490 nan 8.310 nan 0.000 0.467 40 E N -0.057 120.159 120.200 0.026 0.000 2.150 40 E HA -0.187 4.163 4.350 0.000 0.000 0.193 40 E C 1.980 178.630 176.600 0.083 0.000 0.985 40 E CA 1.044 57.468 56.400 0.040 0.000 0.814 40 E CB -0.105 29.621 29.700 0.043 0.000 0.752 40 E HN 0.669 nan 8.360 nan 0.000 0.466 41 H N 0.483 119.558 119.070 0.008 0.000 2.363 41 H HA 0.017 4.573 4.556 0.000 0.000 0.301 41 H C 1.710 177.083 175.328 0.074 0.000 1.074 41 H CA 1.217 57.282 56.048 0.029 0.000 1.354 41 H CB -0.144 29.595 29.762 -0.039 0.000 1.397 41 H HN 0.064 nan 8.280 nan 0.000 0.516 42 L N 0.147 121.224 121.223 -0.243 0.000 2.465 42 L HA -0.012 4.328 4.340 0.000 0.000 0.224 42 L C 2.006 178.781 176.870 -0.158 0.000 1.145 42 L CA 0.762 55.422 54.840 -0.299 0.000 0.834 42 L CB -0.152 41.761 42.059 -0.243 0.000 0.944 42 L HN 0.254 nan 8.230 nan 0.000 0.451 43 K N -0.655 119.693 120.400 -0.087 0.000 2.365 43 K HA 0.006 4.326 4.320 0.000 0.000 0.197 43 K C 1.765 178.331 176.600 -0.057 0.000 1.042 43 K CA 0.511 56.763 56.287 -0.059 0.000 0.987 43 K CB 0.394 32.874 32.500 -0.032 0.000 0.779 43 K HN 0.169 nan 8.250 nan 0.000 0.484 44 V N -0.154 119.733 119.914 -0.046 0.000 2.490 44 V HA -0.064 4.056 4.120 0.000 0.000 0.238 44 V C 0.370 176.339 176.094 -0.208 0.000 1.056 44 V CA 0.799 63.047 62.300 -0.087 0.000 1.075 44 V CB -0.297 31.529 31.823 0.004 0.000 0.746 44 V HN 0.183 nan 8.190 nan 0.000 0.479 45 H N 1.053 120.011 119.070 -0.187 0.000 2.982 45 H HA 0.266 4.822 4.556 0.000 0.000 0.261 45 H C 1.147 176.338 175.328 -0.229 0.000 1.603 45 H CA -0.155 55.773 56.048 -0.201 0.000 1.398 45 H CB 0.036 29.640 29.762 -0.265 0.000 1.693 45 H HN 0.233 nan 8.280 nan 0.000 0.535 46 K N 1.507 121.842 120.400 -0.109 0.000 2.057 46 K HA -0.130 4.190 4.320 0.000 0.000 0.207 46 K C 0.875 177.385 176.600 -0.150 0.000 1.049 46 K CA 1.197 57.424 56.287 -0.099 0.000 0.931 46 K CB 0.140 32.600 32.500 -0.066 0.000 0.714 46 K HN 0.372 nan 8.250 nan 0.000 0.440 47 K N 1.169 121.450 120.400 -0.198 0.000 2.504 47 K HA -0.023 4.297 4.320 0.000 0.000 0.199 47 K C -0.087 176.230 176.600 -0.471 0.000 1.028 47 K CA 0.013 56.031 56.287 -0.448 0.000 1.164 47 K CB 0.173 32.528 32.500 -0.243 0.000 0.877 47 K HN 0.017 nan 8.250 nan 0.000 0.508 48 D N 0.853 121.124 120.400 -0.214 0.000 2.558 48 D HA -0.008 4.632 4.640 0.000 0.000 0.221 48 D C 0.778 177.109 176.300 0.052 0.000 1.143 48 D CA -0.034 53.944 54.000 -0.037 0.000 1.010 48 D CB 0.118 40.935 40.800 0.028 0.000 1.068 48 D HN 0.164 nan 8.370 nan 0.000 0.511 49 H N 1.330 120.518 119.070 0.197 0.000 2.421 49 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 49 H C 1.397 176.805 175.328 0.133 0.000 1.087 49 H CA 1.040 57.187 56.048 0.164 0.000 1.330 49 H CB 0.114 29.921 29.762 0.075 0.000 1.388 49 H HN 0.641 nan 8.280 nan 0.000 0.526 50 H N 0.137 119.319 119.070 0.187 0.000 2.326 50 H HA -0.021 4.535 4.556 0.000 0.000 0.301 50 H C 2.142 177.543 175.328 0.123 0.000 1.081 50 H CA 1.286 57.408 56.048 0.122 0.000 1.334 50 H CB 0.320 30.134 29.762 0.087 0.000 1.385 50 H HN 0.229 nan 8.280 nan 0.000 0.504 51 S N 0.126 115.986 115.700 0.267 0.000 2.447 51 S HA -0.146 4.324 4.470 0.000 0.000 0.233 51 S C 1.918 176.645 174.600 0.212 0.000 1.006 51 S CA 0.606 58.926 58.200 0.201 0.000 0.957 51 S CB -0.236 63.093 63.200 0.215 0.000 0.773 51 S HN 0.494 nan 8.310 nan 0.000 0.507 52 H N 2.593 121.724 119.070 0.102 0.000 2.321 52 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 52 H C 2.238 177.597 175.328 0.052 0.000 1.087 52 H CA 2.050 58.142 56.048 0.073 0.000 1.319 52 H CB -0.383 29.435 29.762 0.093 0.000 1.379 52 H HN 0.350 nan 8.280 nan 0.000 0.501 53 R N -0.088 120.530 120.500 0.197 0.000 2.103 53 R HA -0.107 4.233 4.340 0.000 0.000 0.242 53 R C 2.572 178.933 176.300 0.103 0.000 1.142 53 R CA 1.663 57.802 56.100 0.066 0.000 0.960 53 R CB -0.737 29.551 30.300 -0.020 0.000 0.858 53 R HN 0.426 nan 8.270 nan 0.000 0.439 54 G N 1.372 110.239 108.800 0.112 0.000 2.448 54 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 54 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 54 G C 1.377 176.326 174.900 0.082 0.000 1.127 54 G CA 0.424 45.573 45.100 0.082 0.000 0.766 54 G HN 0.297 nan 8.290 nan 0.000 0.552 55 L N -0.257 121.036 121.223 0.118 0.000 2.027 55 L HA 0.045 4.385 4.340 0.000 0.000 0.206 55 L C 2.664 179.588 176.870 0.090 0.000 1.074 55 L CA 1.385 56.276 54.840 0.086 0.000 0.745 55 L CB -0.618 41.474 42.059 0.055 0.000 0.898 55 L HN 0.136 nan 8.230 nan 0.000 0.433 56 L N 0.015 121.323 121.223 0.142 0.000 2.012 56 L HA -0.240 4.100 4.340 0.000 0.000 0.210 56 L C 2.801 179.704 176.870 0.055 0.000 1.073 56 L CA 1.809 56.711 54.840 0.103 0.000 0.748 56 L CB -0.786 41.329 42.059 0.093 0.000 0.891 56 L HN 0.248 nan 8.230 nan 0.000 0.431 57 M N -1.916 117.712 119.600 0.047 0.000 2.080 57 M HA -0.266 4.214 4.480 0.000 0.000 0.260 57 M C 2.366 178.680 176.300 0.023 0.000 1.068 57 M CA 1.845 57.161 55.300 0.027 0.000 1.109 57 M CB -1.007 31.608 32.600 0.024 0.000 1.342 57 M HN 0.278 nan 8.290 nan 0.000 0.405 58 M N 0.047 119.662 119.600 0.026 0.000 2.065 58 M HA -0.178 4.302 4.480 0.000 0.000 0.259 58 M C 2.295 178.604 176.300 0.015 0.000 1.071 58 M CA 1.465 56.775 55.300 0.016 0.000 1.109 58 M CB -0.778 31.831 32.600 0.015 0.000 1.313 58 M HN 0.061 nan 8.290 nan 0.000 0.408 59 V N 0.440 120.368 119.914 0.023 0.000 2.453 59 V HA -0.243 3.877 4.120 0.000 0.000 0.252 59 V C 2.497 178.605 176.094 0.023 0.000 1.068 59 V CA 2.133 64.447 62.300 0.022 0.000 1.070 59 V CB -1.837 30.004 31.823 0.031 0.000 0.664 59 V HN 0.686 nan 8.190 nan 0.000 0.461 60 G N -0.729 108.085 108.800 0.023 0.000 2.414 60 G HA2 -0.325 3.635 3.960 0.000 0.000 0.215 60 G HA3 -0.325 3.635 3.960 0.000 0.000 0.215 60 G C 1.489 176.399 174.900 0.016 0.000 1.188 60 G CA 0.922 46.034 45.100 0.020 0.000 0.783 60 G HN 0.507 nan 8.290 nan 0.000 0.537 61 Q N 0.388 120.194 119.800 0.011 0.000 2.181 61 Q HA -0.068 4.272 4.340 0.000 0.000 0.205 61 Q C 2.407 178.414 176.000 0.011 0.000 0.980 61 Q CA 1.723 57.529 55.803 0.005 0.000 0.862 61 Q CB -0.330 28.406 28.738 -0.003 0.000 0.905 61 Q HN 0.531 nan 8.270 nan 0.000 0.429 62 R N -0.605 119.903 120.500 0.013 0.000 2.115 62 R HA -0.031 4.309 4.340 0.000 0.000 0.230 62 R C 2.108 178.433 176.300 0.042 0.000 1.111 62 R CA 1.213 57.324 56.100 0.018 0.000 0.976 62 R CB 0.049 30.353 30.300 0.006 0.000 0.870 62 R HN 0.247 nan 8.270 nan 0.000 0.445 63 R N -0.365 120.161 120.500 0.043 0.000 2.090 63 R HA -0.039 4.301 4.340 0.000 0.000 0.228 63 R C 2.338 178.676 176.300 0.064 0.000 1.110 63 R CA 1.056 57.192 56.100 0.060 0.000 0.973 63 R CB -0.186 30.142 30.300 0.046 0.000 0.869 63 R HN 0.195 nan 8.270 nan 0.000 0.440 64 R N 0.614 121.142 120.500 0.046 0.000 2.096 64 R HA -0.075 4.265 4.340 0.000 0.000 0.235 64 R C 2.295 178.639 176.300 0.073 0.000 1.127 64 R CA 1.157 57.283 56.100 0.044 0.000 0.968 64 R CB -0.258 30.052 30.300 0.017 0.000 0.861 64 R HN 0.193 nan 8.270 nan 0.000 0.440 65 L N 0.288 121.555 121.223 0.073 0.000 2.044 65 L HA -0.161 4.179 4.340 0.000 0.000 0.205 65 L C 2.333 179.320 176.870 0.195 0.000 1.075 65 L CA 1.046 55.954 54.840 0.113 0.000 0.747 65 L CB -0.359 41.740 42.059 0.067 0.000 0.903 65 L HN 0.181 nan 8.230 nan 0.000 0.435 66 L N -0.752 120.575 121.223 0.173 0.000 1.970 66 L HA -0.245 4.096 4.340 0.000 0.000 0.212 66 L C 2.917 179.915 176.870 0.214 0.000 1.071 66 L CA 1.318 56.321 54.840 0.271 0.000 0.751 66 L CB -0.630 41.620 42.059 0.317 0.000 0.889 66 L HN 0.217 nan 8.230 nan 0.000 0.432 67 R N -0.779 119.787 120.500 0.111 0.000 2.159 67 R HA -0.303 4.037 4.340 0.000 0.000 0.252 67 R C 2.255 178.573 176.300 0.029 0.000 1.144 67 R CA 2.470 58.571 56.100 0.001 0.000 0.961 67 R CB -1.143 29.173 30.300 0.026 0.000 0.877 67 R HN 0.342 nan 8.270 nan 0.000 0.444 68 Y N 1.528 121.824 120.300 -0.007 0.000 2.081 68 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 68 Y C 2.270 178.176 175.900 0.010 0.000 1.163 68 Y CA 1.600 59.700 58.100 0.001 0.000 1.135 68 Y CB -0.705 37.766 38.460 0.017 0.000 0.970 68 Y HN 0.010 nan 8.280 nan 0.000 0.498 69 L N 0.092 121.319 121.223 0.006 0.000 1.971 69 L HA -0.347 3.993 4.340 0.000 0.000 0.215 69 L C 2.768 179.591 176.870 -0.078 0.000 1.072 69 L CA 2.196 57.013 54.840 -0.038 0.000 0.758 69 L CB -0.682 41.505 42.059 0.213 0.000 0.889 69 L HN 0.394 nan 8.230 nan 0.000 0.433 70 Q N 0.193 119.903 119.800 -0.150 0.000 2.133 70 Q HA -0.285 4.055 4.340 0.000 0.000 0.208 70 Q C 2.125 177.982 176.000 -0.239 0.000 0.991 70 Q CA 2.396 57.951 55.803 -0.414 0.000 0.867 70 Q CB -0.068 28.084 28.738 -0.977 0.000 0.911 70 Q HN 0.546 nan 8.270 nan 0.000 0.417 71 R N -1.196 119.180 120.500 -0.206 0.000 2.276 71 R HA 0.024 4.364 4.340 0.000 0.000 0.196 71 R C 1.244 177.445 176.300 -0.165 0.000 0.961 71 R CA 0.805 56.812 56.100 -0.154 0.000 1.024 71 R CB 0.198 30.433 30.300 -0.108 0.000 0.940 71 R HN 0.169 nan 8.270 nan 0.000 0.480 72 E N 0.547 120.598 120.200 -0.248 0.000 2.216 72 E HA 0.042 4.392 4.350 0.000 0.000 0.192 72 E C -0.306 176.206 176.600 -0.146 0.000 0.973 72 E CA 0.538 56.781 56.400 -0.261 0.000 0.851 72 E CB 0.464 29.853 29.700 -0.518 0.000 0.804 72 E HN 0.269 nan 8.360 nan 0.000 0.477 73 D N -0.549 119.788 120.400 -0.105 0.000 2.362 73 D HA 0.042 4.682 4.640 0.000 0.000 0.228 73 D C -2.280 174.034 176.300 0.023 0.000 1.326 73 D CA -1.019 52.962 54.000 -0.033 0.000 0.927 73 D CB 1.427 42.215 40.800 -0.020 0.000 1.501 73 D HN -0.189 nan 8.370 nan 0.000 0.519 74 P HA -0.110 nan 4.420 nan 0.000 0.222 74 P C 0.889 178.286 177.300 0.161 0.000 1.147 74 P CA 0.854 64.007 63.100 0.089 0.000 0.790 74 P CB 0.846 32.557 31.700 0.019 0.000 0.780 75 E N 0.898 121.152 120.200 0.090 0.000 2.001 75 E HA -0.139 4.211 4.350 0.000 0.000 0.193 75 E C 2.338 178.983 176.600 0.075 0.000 0.994 75 E CA 0.921 57.364 56.400 0.071 0.000 0.815 75 E CB -0.484 29.242 29.700 0.042 0.000 0.770 75 E HN 0.247 nan 8.360 nan 0.000 0.453 76 R N 0.367 120.910 120.500 0.071 0.000 2.103 76 R HA -0.216 4.124 4.340 0.000 0.000 0.242 76 R C 2.471 178.808 176.300 0.062 0.000 1.142 76 R CA 1.629 57.767 56.100 0.063 0.000 0.960 76 R CB -0.964 29.376 30.300 0.067 0.000 0.858 76 R HN 0.289 nan 8.270 nan 0.000 0.439 77 Y N 2.057 122.361 120.300 0.007 0.000 2.132 77 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 77 Y C 2.523 178.435 175.900 0.019 0.000 1.193 77 Y CA 1.720 59.826 58.100 0.009 0.000 1.157 77 Y CB -0.162 38.295 38.460 -0.006 0.000 0.966 77 Y HN -0.133 nan 8.280 nan 0.000 0.511 78 R N 0.845 121.293 120.500 -0.088 0.000 2.055 78 R HA -0.131 4.209 4.340 0.000 0.000 0.228 78 R C 2.324 178.548 176.300 -0.127 0.000 1.143 78 R CA 1.788 57.800 56.100 -0.145 0.000 0.945 78 R CB -1.067 29.242 30.300 0.016 0.000 0.841 78 R HN 0.589 nan 8.270 nan 0.000 0.429 79 E N 0.209 120.381 120.200 -0.046 0.000 2.136 79 E HA -0.224 4.126 4.350 0.000 0.000 0.202 79 E C 2.027 178.618 176.600 -0.014 0.000 1.019 79 E CA 1.950 58.339 56.400 -0.018 0.000 0.819 79 E CB -0.336 29.370 29.700 0.011 0.000 0.739 79 E HN 0.416 nan 8.360 nan 0.000 0.458 80 I N -0.714 119.833 120.570 -0.038 0.000 2.277 80 I HA -0.198 3.972 4.170 0.000 0.000 0.243 80 I C 1.998 178.066 176.117 -0.081 0.000 1.094 80 I CA 0.652 61.948 61.300 -0.006 0.000 1.393 80 I CB 0.006 37.995 38.000 -0.017 0.000 1.078 80 I HN 0.061 nan 8.210 nan 0.000 0.417 81 V N 2.016 121.789 119.914 -0.235 0.000 2.282 81 V HA -0.328 3.792 4.120 0.000 0.000 0.249 81 V C 2.595 178.626 176.094 -0.105 0.000 1.057 81 V CA 2.492 64.651 62.300 -0.235 0.000 1.032 81 V CB -0.935 30.636 31.823 -0.419 0.000 0.645 81 V HN 0.614 nan 8.190 nan 0.000 0.447 82 E N 1.116 121.266 120.200 -0.083 0.000 2.015 82 E HA -0.313 4.037 4.350 0.000 0.000 0.191 82 E C 2.273 178.874 176.600 0.000 0.000 0.991 82 E CA 1.887 58.267 56.400 -0.033 0.000 0.802 82 E CB -0.410 29.274 29.700 -0.026 0.000 0.759 82 E HN 0.573 nan 8.360 nan 0.000 0.447 83 K N 0.130 120.543 120.400 0.021 0.000 2.520 83 K HA -0.110 4.210 4.320 0.000 0.000 0.197 83 K C 1.700 178.379 176.600 0.132 0.000 1.044 83 K CA 0.809 57.137 56.287 0.069 0.000 0.938 83 K CB 0.015 32.571 32.500 0.092 0.000 0.767 83 K HN 0.288 nan 8.250 nan 0.000 0.481 84 L N -1.270 120.004 121.223 0.085 0.000 3.039 84 L HA 0.222 4.562 4.340 0.000 0.000 0.269 84 L C 0.277 177.162 176.870 0.026 0.000 1.169 84 L CA 0.138 55.023 54.840 0.075 0.000 0.986 84 L CB 1.088 43.153 42.059 0.008 0.000 1.377 84 L HN 0.306 nan 8.230 nan 0.000 0.575 85 G N 1.957 110.764 108.800 0.011 0.000 2.462 85 G HA2 -0.214 3.746 3.960 0.000 0.000 0.283 85 G HA3 -0.214 3.746 3.960 0.000 0.000 0.283 85 G C -0.657 174.239 174.900 -0.006 0.000 1.043 85 G CA 0.160 45.261 45.100 0.002 0.000 1.300 85 G HN 0.183 nan 8.290 nan 0.000 0.518 86 L N -0.948 120.265 121.223 -0.018 0.000 2.397 86 L HA 0.672 5.012 4.340 0.000 0.000 0.251 86 L C 1.289 178.156 176.870 -0.005 0.000 1.064 86 L CA -1.529 53.303 54.840 -0.013 0.000 0.859 86 L CB 1.137 43.182 42.059 -0.023 0.000 1.468 86 L HN 0.141 nan 8.230 nan 0.000 0.411 87 R N 0.221 120.730 120.500 0.015 0.000 2.048 87 R HA 0.490 4.830 4.340 0.000 0.000 0.221 87 R C 0.442 176.787 176.300 0.076 0.000 1.174 87 R CA 0.881 57.004 56.100 0.038 0.000 0.971 87 R CB -0.081 30.243 30.300 0.039 0.000 0.863 87 R HN 0.853 nan 8.270 nan 0.000 0.439 88 G N 0.000 108.853 108.800 0.088 0.000 5.446 88 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 88 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 88 G CA 0.000 45.204 45.100 0.173 0.000 0.502 88 G HN 0.000 nan 8.290 nan 0.000 0.925